diff --git a/.ci/dev-requirements.txt b/.ci/dev-requirements.txt
index b7b65d8..f07d5fa 100644
--- a/.ci/dev-requirements.txt
+++ b/.ci/dev-requirements.txt
@@ -1,5 +1,6 @@
 pre-commit==2.13.0
-pytest==6.1.2
+pytest==6.2.5
+selenium==4.2.0
 pytest-selenium==2.0.1
 prospector==1.2.0
 pylint==2.4.4
diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
index 92ebba7..e55c882 100644
--- a/.pre-commit-config.yaml
+++ b/.pre-commit-config.yaml
@@ -1,6 +1,6 @@
 repos:
 - repo: https://github.com/ambv/black
-  rev: 21.7b0
+  rev: '22.8.0'
   hooks:
   - id: black
 
diff --git a/compute/__init__.py b/compute/__init__.py
index 85cc35c..805834a 100644
--- a/compute/__init__.py
+++ b/compute/__init__.py
@@ -17,7 +17,14 @@
 import qe_tools  # mostly to get its version
 from tools_barebone import __version__ as tools_barebone_version
 
-import header
+# Without the try/except, this fails for convert-to-json.py
+try:
+    import header
+except Exception:
+    import traceback
+
+    traceback.print_exc()
+    print("Continuing without Materials Cloud header.")
 
 __version__ = "21.12.0"
 
diff --git a/config.yaml b/config.yaml
index 620c84a..3840f7a 100644
--- a/config.yaml
+++ b/config.yaml
@@ -43,9 +43,6 @@ data:
   MoS2-MoS2:
     title: "MoS<sub>2</sub>"
     filename: MoS2-MoS2.json
-  P:
-    title: "P"
-    filename: P.json
   PbTe:
     title: "PbTe"
     filename: PbTe.json
diff --git a/convert-to-json.py b/convert-to-json.py
index 6a6e467..ab74339 100755
--- a/convert-to-json.py
+++ b/convert-to-json.py
@@ -24,20 +24,21 @@
 
 pretty_name_dict = {"BaTiO_3": "BaTiO<sub>3</sub>"}
 
+highsym_qpts_default = [[0, "Γ"], [20, "M"], [40, "K"], [60, "Γ"]]
 highsym_qpts_dict = {
-    "graphene": [[0, "Γ"], [20, "M"], [30, "K"], [50, "Γ"]],
     "BaTiO_3": [[0, "X"], [20, "Γ"], [40, "M"], [60, "Γ"], [100, "R"]],
 }
 
-starting_reps_dict = {"graphene": (5, 5, 1), "BaTiO_3": (3, 3, 3)}
+starting_reps_default = (5, 5, 1)
+starting_reps_dict = {"BaTiO_3": (3, 3, 3)}
 
 
 phonons = QePhononQetools(
     scf_input=scf_input,
     scf_output=scf_output,
     matdyn_modes=matdyn_modes,
-    highsym_qpts=highsym_qpts_dict.get(system_name),
-    starting_reps=starting_reps_dict.get(system_name, (3, 3, 3)),
+    highsym_qpts=highsym_qpts_dict.get(system_name, highsym_qpts_default),
+    starting_reps=starting_reps_dict.get(system_name, starting_reps_default),
     reorder=True,
     name=pretty_name_dict.get(system_name, system_name),
 )
diff --git a/user_static/data/BN.json b/user_static/data/BN.json
index 1d926cc..b247a1b 100644
--- a/user_static/data/BN.json
+++ b/user_static/data/BN.json
@@ -1 +1 @@
-{"name": "BN [BN]", "natoms": 2, "lattice": [[2.5093001786, 0.0, 0.0], [-1.2546500893, 2.1731177004, 0.0], [0.0, 0.0, 20.0]], "atom_types": ["B", "N"], "atom_numbers": [5, 7], "formula": "BN", "qpoints": [[0.0, 0.0, 0.0], [0.024999947925699782, -2.9234124543694102e-05, 0.0], [0.049999895851399564, 2.813411090084983e-05, 0.0], [0.07499984377709934, -1.100013642841872e-06, 0.0], [0.09999979170279913, -3.0334138186528773e-05, 0.0], [0.1249997396284989, 2.703409725801756e-05, 0.0], [0.14999968755419868, -2.200027285683744e-06, 0.0], [0.17499963547989847, -3.143415182936585e-05, 0.0], [0.19999958340559826, 2.5934083615170885e-05, 0.0], [0.22499953133129802, -3.3000409285400152e-06, 0.0], [0.2499994792569978, -3.253416547219332e-05, 0.0], [0.27499942718269765, 2.4834069972302044e-05, 0.0], [0.29999937510839736, -4.400054571367488e-06, 0.0], [0.3249993230340971, -3.3634179115059194e-05, 0.0], [0.34999927095979694, 2.3734056329496745e-05, 0.0], [0.3749992188854967, -5.50006821419496e-06, 0.0], [0.3999991668111965, -3.473419275788666e-05, 0.0], [0.4249991147368962, 2.263404268667224e-05, 0.0], [0.44999906266259604, -6.6000818570800305e-06, 0.0], [0.4749990105882958, -3.583420640071117e-05, 0.0], [0.4999989585139956, 2.15340290438418e-05, 0.0], [0.4916989758026633, 0.016642265223016154, 0.0], [0.48329899329962817, 0.03331299631283992, 0.0], [0.4749990105882958, 0.05002032986680055, 0.0], [0.4666990278769635, 0.0666410610607729, 0.0], [0.45829904537392835, 0.08331179215059667, 0.0], [0.44999906266259604, 0.10001912570455729, 0.0], [0.44169907995126373, 0.1166398568985296, 0.0], [0.4332990974482286, 0.13331058798835335, 0.0], [0.4249991147368962, 0.15001792154231403, 0.0], [0.4166991320255639, 0.16663865273628636, 0.0], [0.40829914952252877, 0.18330938382611014, 0.0], [0.3999991668111965, 0.20001671738007076, 0.0], [0.3916991840998642, 0.2166374485740431, 0.0], [0.383299201596829, 0.23330817966386685, 0.0], [0.3749992188854967, 0.25001551321782745, 0.0], [0.3666992361741644, 0.2666362444117997, 0.0], [0.35829925367112925, 0.2833069755016236, 0.0], [0.34999927095979694, 0.30001430905558424, 0.0], [0.3416992882484646, 0.31663504024955647, 0.0], [0.33329930574542943, 0.3333923736993686, 0.0], [0.3166993403227648, 0.3166642743741003, 0.0], [0.29999937510839736, 0.2999861749446832, 0.0], [0.2832994098940299, 0.2833080755152664, 0.0], [0.2666994444713653, 0.2666665785499864, 0.0], [0.2499994792569978, 0.24998847912056943, 0.0], [0.23329951404263033, 0.23331037969115254, 0.0], [0.21669954861996574, 0.21666888272587245, 0.0], [0.19999958340559826, 0.19999078329645553, 0.0], [0.18329961819123078, 0.1833126838670386, 0.0], [0.16669965276856613, 0.1666711869017586, 0.0], [0.14999968755419868, 0.1499930874723416, 0.0], [0.13329972233983126, 0.13331498804292474, 0.0], [0.11669975691716655, 0.11667349107764469, 0.0], [0.09999979170279913, 0.09999539164822777, 0.0], [0.08329982648843166, 0.08331729221881089, 0.0], [0.066699861065767, 0.0666757952535308, 0.0], [0.049999895851399564, 0.04999769582411388, 0.0], [0.033299930637032106, 0.03331959639469698, 0.0], [0.01669996521436745, 0.016678099429416907, 0.0], [0.0, 0.0, 0.0]], "repetitions": [5, 5, 1], "atom_pos_car": [[0.0, 1.4487451334999997, 10.0], [1.2546500894000001, 0.7243725668, 10.0]], "atom_pos_red": [[0.33333333331032483, 0.6666666666206497, 0.5], [0.6666666667065183, 0.33333333333333326, 0.5]], "eigenvalues": [[1.5e-05, 1.7e-05, 2e-05, 806.073372, 1344.314687, 1344.314687], [75.590104, -1.476609, 46.020118, 804.954252, 1343.579228, 1438.572172], [150.71021, 2.941839, 92.062675, 801.796103, 1341.396991, 1480.428799], [224.768833, 9.28182, 137.850642, 797.097634, 1337.844638, 1500.495153], [297.572493, 17.951417, 182.773208, 791.416771, 1333.050238, 1509.856242], [369.183974, 29.067024, 226.06597, 785.125367, 1327.17948, 1513.530582], [439.685721, 42.539408, 267.026449, 778.292086, 1320.428649, 1513.656307], [508.936643, 58.208866, 305.195354, 770.740182, 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\ No newline at end of file
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\ No newline at end of file
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diff --git a/user_static/data/BN/matdyn.frq b/user_static/data/BN/matdyn.frq
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index 0000000..9fa973f
--- /dev/null
+++ b/user_static/data/BN/matdyn.frq
@@ -0,0 +1,123 @@
+ &plot nbnd=   6, nks=  61 /
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+            0.400000  0.230940  0.000000
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+            0.475000  0.274241  0.000000
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+            0.491667  0.303109  0.000000
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+            0.483333  0.317543  0.000000
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+            0.475000  0.331976  0.000000
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+            0.466667  0.346410  0.000000
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+            0.458333  0.360844  0.000000
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+            0.450000  0.375278  0.000000
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+            0.441667  0.389711  0.000000
+  304.3083  627.0524  631.1582 1126.6626 1245.9098 1258.8788
+            0.433333  0.404145  0.000000
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+            0.425000  0.418579  0.000000
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+            0.416667  0.433013  0.000000
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+            0.408333  0.447446  0.000000
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+            0.400000  0.461880  0.000000
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+            0.391667  0.476314  0.000000
+  304.8055  616.5307  765.2068 1083.6442 1210.3567 1252.8124
+            0.383333  0.490748  0.000000
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+            0.375000  0.505181  0.000000
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+            0.366667  0.519615  0.000000
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+            0.358333  0.534049  0.000000
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+            0.350000  0.548483  0.000000
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+            0.341667  0.562917  0.000000
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+            0.333333  0.577350  0.000000
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+            0.316667  0.548483  0.000000
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+            0.300000  0.519615  0.000000
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+            0.283333  0.490748  0.000000
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+            0.266667  0.461880  0.000000
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+            0.250000  0.433013  0.000000
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+            0.233333  0.404145  0.000000
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+            0.216667  0.375278  0.000000
+  229.3315  654.7408  680.2040  897.7619 1257.9442 1373.2577
+            0.200000  0.346410  0.000000
+  206.0519  610.6411  696.9200  853.8933 1262.9656 1402.6026
+            0.183333  0.317543  0.000000
+  181.4286  564.9102  713.0217  805.1042 1269.3052 1428.8092
+            0.166667  0.288675  0.000000
+  157.7905  517.8422  728.2755  751.5612 1276.7690 1452.1933
+            0.150000  0.259808  0.000000
+  137.6776  469.5898  693.3367  742.4707 1285.0948 1472.7008
+            0.133333  0.230940  0.000000
+  122.0574  420.1133  630.3896  755.3477 1294.0038 1489.6592
+            0.116667  0.202073  0.000000
+  109.1486  369.2501  562.7113  766.6851 1303.1942 1502.1631
+            0.100000  0.173205  0.000000
+   95.5452  316.9099  490.5109  776.4610 1312.3104 1509.7648
+            0.083333  0.144338  0.000000
+   78.6992  263.2913  414.2991  784.9094 1320.9177 1512.7604
+            0.066667  0.115470  0.000000
+   58.4563  208.9832  334.8263  792.3630 1328.5433 1511.4980
+            0.050000  0.086603  0.000000
+   37.0115  154.8646  252.9333  798.9611 1334.8031 1504.7149
+            0.033333  0.057735  0.000000
+   17.8988  101.7987  169.4120  804.4374 1339.4736 1487.3177
+            0.016667  0.028868  0.000000
+    4.7052   50.2159   84.9266  808.1694 1342.3966 1446.3945
+            0.000000  0.000000  0.000000
+   -0.0004   -0.0000    0.0007  809.5059 1343.4005 1343.4005
diff --git a/user_static/data/BN/matdyn.frq.gp b/user_static/data/BN/matdyn.frq.gp
new file mode 100755
index 0000000..e423deb
--- /dev/null
+++ b/user_static/data/BN/matdyn.frq.gp
@@ -0,0 +1,61 @@
+  0.000000      -0.0004   -0.0000    0.0007  809.5059 1343.4005 1343.4005
+  0.028868       3.5377   43.0165   73.8007  808.4988 1342.6435 1437.6983
+  0.057735      13.5629   86.7308  147.5171  805.6381 1340.4059 1479.5305
+  0.086603      28.4336  131.2616  220.7993  801.3230 1336.7867 1499.5505
+  0.115470      45.8234  176.0063  293.4868  795.9962 1331.9381 1508.8701
+  0.144338      63.3182  219.9002  365.4777  789.9529 1326.0391 1512.5219
+  0.173205      79.1378  261.8108  436.5884  783.2536 1319.2848 1512.6440
+  0.202073      92.7647  300.8991  506.4345  775.7698 1311.8888 1509.8155
+  0.230940     105.1707  336.8663  574.4986  767.3150 1304.0744 1503.9763
+  0.259808     118.3280  369.9087  640.3160  757.7737 1296.0504 1495.0435
+  0.288675     134.0496  400.3815  703.6252  747.1560 1288.0053 1483.1634
+  0.317543     152.9284  428.4211  735.5666  764.3846 1280.1265 1468.6581
+  0.346410     174.2422  453.7985  723.1409  822.6620 1272.6107 1451.8395
+  0.375278     196.6748  476.0868  710.0193  878.4786 1265.6512 1432.8892
+  0.404145     219.0416  494.9649  696.3941  931.7025 1259.4098 1411.8809
+  0.433013     240.5414  510.4252  682.6041  982.0361 1253.9937 1388.9038
+  0.461880     260.5645  522.7469  669.2198 1029.0369 1249.4600 1364.2195
+  0.490748     278.3294  532.2766  657.0714 1072.0117 1245.8447 1338.4686
+  0.519615     292.6610  539.1971  647.1950 1109.5157 1243.1928 1313.1574
+  0.548483     302.1128  543.4607  640.6792 1137.9234 1241.5642 1292.0140
+  0.577350     305.4311  544.9089  638.3942 1149.4065 1241.0137 1282.9426
+  0.594017     305.4016  546.8140  638.2392 1148.8982 1241.1581 1282.4143
+  0.610684     305.3146  552.4626  637.7763 1147.3869 1241.5779 1280.8379
+  0.627350     305.1749  561.6627  637.0113 1144.9114 1242.2347 1278.2395
+  0.644017     304.9907  574.1161  635.9535 1141.5285 1243.0729 1274.6620
+  0.660684     304.7735  589.4483  634.6151 1137.3081 1244.0264 1270.1686
+  0.677350     304.5391  607.2394  633.0107 1132.3262 1245.0164 1264.8515
+  0.694017     304.3083  627.0524  631.1582 1126.6626 1245.9098 1258.8788
+  0.710684     304.1079  629.0792  648.4547 1120.3994 1246.1448 1252.8705
+  0.727350     303.9705  626.8011  671.0321 1113.6240 1242.5388 1250.0906
+  0.744017     303.9341  624.3585  694.3882 1106.4326 1235.3019 1250.4285
+  0.760684     304.0386  621.7953  718.1377 1098.9383 1227.2140 1251.2208
+  0.777350     304.3205  619.1650  741.8867 1091.2811 1218.8226 1252.0461
+  0.794017     304.8055  616.5307  765.2068 1083.6442 1210.3567 1252.8124
+  0.810684     305.5000  613.9645  787.6007 1076.2712 1202.0032 1253.4797
+  0.827350     306.3821  611.5457  808.4686 1069.4819 1193.9506 1254.0257
+  0.844017     307.3953  609.3590  827.0858 1063.6708 1186.4115 1254.4390
+  0.860684     308.4449  607.4932  842.6208 1059.2583 1179.6569 1254.7211
+  0.877350     309.4006  606.0409  854.2381 1056.5458 1174.0632 1254.8857
+  0.894017     310.1030  605.0979  861.3057 1055.4664 1170.1698 1254.9583
+  0.910684     310.3766  604.7619  863.6201 1055.3555 1168.6942 1254.9735
+  0.944017     308.9572  606.2914  855.5196 1053.2007 1175.8289 1255.0073
+  0.977350     304.0701  611.2772  835.0200 1042.8146 1196.9094 1255.4716
+  1.010684     295.3570  619.9946  806.7793 1024.2662 1225.6829 1257.9877
+  1.044017     283.1474  632.1538  773.5032  999.8180 1246.2532 1273.4542
+  1.077350     267.9692  646.9450  736.6055  970.5629 1251.2803 1306.1574
+  1.110684     250.0501  663.2993  696.8567  936.6147 1254.2248 1340.7651
+  1.144017     229.3315  654.7408  680.2040  897.7619 1257.9442 1373.2577
+  1.177350     206.0519  610.6411  696.9200  853.8933 1262.9656 1402.6026
+  1.210684     181.4286  564.9102  713.0217  805.1042 1269.3052 1428.8092
+  1.244017     157.7905  517.8422  728.2755  751.5612 1276.7690 1452.1933
+  1.277350     137.6776  469.5898  693.3367  742.4707 1285.0948 1472.7008
+  1.310684     122.0574  420.1133  630.3896  755.3477 1294.0038 1489.6592
+  1.344017     109.1486  369.2501  562.7113  766.6851 1303.1942 1502.1631
+  1.377350      95.5452  316.9099  490.5109  776.4610 1312.3104 1509.7648
+  1.410684      78.6992  263.2913  414.2991  784.9094 1320.9177 1512.7604
+  1.444017      58.4563  208.9832  334.8263  792.3630 1328.5433 1511.4980
+  1.477350      37.0115  154.8646  252.9333  798.9611 1334.8031 1504.7149
+  1.510684      17.8988  101.7987  169.4120  804.4374 1339.4736 1487.3177
+  1.544017       4.7052   50.2159   84.9266  808.1694 1342.3966 1446.3945
+  1.577350      -0.0004   -0.0000    0.0007  809.5059 1343.4005 1343.4005
diff --git a/user_static/data/BN/matdyn.in b/user_static/data/BN/matdyn.in
old mode 100644
new mode 100755
index c6f5410..461f5fe
--- a/user_static/data/BN/matdyn.in
+++ b/user_static/data/BN/matdyn.in
@@ -1,9 +1,10 @@
 &INPUT
-asr = 'simple'
+asr = 'all'
+read_lr = .true.
 loto_2d = .true.
 fldos = ''
 flfrc = 'real_space_force_constants.dat'
-flfrq = ''
+flfrq = 'matdyn.frq'
 flvec = 'matdyn.modes'
 q_in_cryst_coord = .true.
 q_in_band_form = .true.
diff --git a/user_static/data/BN/matdyn.modes b/user_static/data/BN/matdyn.modes
old mode 100644
new mode 100755
index a8a7e02..6b141b4
--- a/user_static/data/BN/matdyn.modes
+++ b/user_static/data/BN/matdyn.modes
@@ -2,1402 +2,1402 @@
 
  q =       0.0000      0.0000      0.0000
  **************************************************************************
-     freq (    1) =       0.000000 [THz] =       0.000015 [cm-1]
- ( -0.541426   0.000000    -0.454817   0.000000     0.000000   0.000000   )
- ( -0.541426   0.000000    -0.454817   0.000000     0.000000   0.000000   )
-     freq (    2) =       0.000001 [THz] =       0.000017 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
- (  0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    3) =       0.000001 [THz] =       0.000020 [cm-1]
- ( -0.454817   0.000000     0.541426  -0.000000     0.000000   0.000000   )
- ( -0.454817   0.000000     0.541426   0.000000     0.000000   0.000000   )
-     freq (    4) =      24.165472 [THz] =     806.073372 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.791623   0.000000   )
- (  0.000000   0.000000     0.000000   0.000000     0.611010   0.000000   )
-     freq (    5) =      40.301540 [THz] =    1344.314687 [cm-1]
- ( -0.016227  -0.000000     0.791457  -0.000000     0.000000   0.000000   )
- (  0.012525  -0.000000    -0.610882   0.000000     0.000000   0.000000   )
-     freq (    6) =      40.301540 [THz] =    1344.314687 [cm-1]
- ( -0.791457   0.000000    -0.016227   0.000000     0.000000   0.000000   )
- (  0.610882  -0.000000     0.012525   0.000000     0.000000   0.000000   )
+     freq (    1) =      -0.000013 [THz] =      -0.000433 [cm-1]
+ (  0.420027   0.000000    -0.568839  -0.000000    -0.000000   0.000000   )
+ (  0.420027  -0.000000    -0.568839   0.000000     0.000000   0.000000   )
+     freq (    2) =      -0.000001 [THz] =      -0.000017 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
+ ( -0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
+     freq (    3) =       0.000022 [THz] =       0.000733 [cm-1]
+ ( -0.568839   0.000000    -0.420027   0.000000    -0.000000  -0.000000   )
+ ( -0.568839   0.000000    -0.420027  -0.000000     0.000000   0.000000   )
+     freq (    4) =      24.268376 [THz] =     809.505904 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000    -0.791623   0.000000   )
+ ( -0.000000   0.000000     0.000000   0.000000     0.611010   0.000000   )
+     freq (    5) =      40.274135 [THz] =    1343.400534 [cm-1]
+ (  0.782307  -0.000000     0.121087  -0.000000    -0.000000   0.000000   )
+ ( -0.603820   0.000000    -0.093460   0.000000     0.000000   0.000000   )
+     freq (    6) =      40.274135 [THz] =    1343.400534 [cm-1]
+ ( -0.121087  -0.000000     0.782307   0.000000    -0.000000   0.000000   )
+ (  0.093460  -0.000000    -0.603820   0.000000     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0250      0.0144      0.0000
  **************************************************************************
-     freq (    1) =      -0.044268 [THz] =      -1.476609 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.705729   0.036990   )
- (  0.000000   0.000000     0.000000   0.000000    -0.707516   0.000000   )
-     freq (    2) =       1.379648 [THz] =      46.020118 [cm-1]
- ( -0.353353   0.013259     0.612026  -0.022964    -0.000000   0.000000   )
- ( -0.353487   0.003554     0.612258  -0.006155     0.000000   0.000000   )
-     freq (    3) =       2.266134 [THz] =      75.590104 [cm-1]
- ( -0.610189   0.051924    -0.352293   0.029978     0.000000  -0.000000   )
- ( -0.612320   0.006156    -0.353523   0.003554     0.000000   0.000000   )
-     freq (    4) =      24.131921 [THz] =     804.954252 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.790879   0.041453   )
- (  0.000000   0.000000     0.000000   0.000000     0.610567   0.000000   )
-     freq (    5) =      40.279492 [THz] =    1343.579228 [cm-1]
- ( -0.395493   0.014840     0.685013  -0.025703     0.000000  -0.000000   )
- (  0.305542  -0.003072    -0.529214   0.005320     0.000000   0.000000   )
-     freq (    6) =      43.127309 [THz] =    1438.572172 [cm-1]
- (  0.683079  -0.058126     0.394376  -0.033559     0.000000  -0.000000   )
- ( -0.529147   0.005320    -0.305503   0.003071     0.000000   0.000000   )
+     freq (    1) =       0.106057 [THz] =       3.537693 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000    -0.705038   0.036953   )
+ (  0.000000   0.000000    -0.000000   0.000000    -0.708206   0.000000   )
+     freq (    2) =       1.289602 [THz] =      43.016486 [cm-1]
+ (  0.353206  -0.017687    -0.611771   0.030635     0.000000  -0.000000   )
+ (  0.353368  -0.007992    -0.612050   0.013842     0.000000   0.000000   )
+     freq (    3) =       2.212490 [THz] =      73.800712 [cm-1]
+ ( -0.596760   0.137809    -0.344540   0.079564     0.000000  -0.000000   )
+ ( -0.605212   0.092762    -0.349419   0.053556     0.000000   0.000000   )
+     freq (    4) =      24.238184 [THz] =     808.498795 [cm-1]
+ ( -0.000000  -0.000000     0.000000  -0.000000    -0.791455   0.041483   )
+ (  0.000000   0.000000     0.000000  -0.000000     0.609819   0.000000   )
+     freq (    5) =      40.251440 [THz] =    1342.643528 [cm-1]
+ ( -0.395715  -0.003667     0.685398   0.006351     0.000000  -0.000000   )
+ (  0.305403   0.011210    -0.528973  -0.019416    -0.000000   0.000000   )
+     freq (    6) =      43.101109 [THz] =    1437.698258 [cm-1]
+ ( -0.295913  -0.618328    -0.170846  -0.356992    -0.000000  -0.000000   )
+ (  0.192123   0.493148     0.110922   0.284719     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0500      0.0289      0.0000
  **************************************************************************
-     freq (    1) =       0.088194 [THz] =       2.941839 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000    -0.701585   0.073772   )
- (  0.000000   0.000000    -0.000000  -0.000000    -0.708757   0.000000   )
-     freq (    2) =       2.759970 [THz] =      92.062675 [cm-1]
- ( -0.353710   0.004943     0.612644  -0.008561    -0.000000   0.000000   )
- ( -0.353045  -0.014959     0.611492   0.025910    -0.000000   0.000000   )
-     freq (    3) =       4.518178 [THz] =     150.710210 [cm-1]
- ( -0.608891   0.065510    -0.351544   0.037822     0.000000  -0.000000   )
- ( -0.611791  -0.025923    -0.353218  -0.014967     0.000000   0.000000   )
-     freq (    4) =      24.037242 [THz] =     801.796103 [cm-1]
- ( -0.000000  -0.000000     0.000000  -0.000000    -0.788653   0.082927   )
- (  0.000000   0.000000     0.000000   0.000000     0.609220   0.000000   )
-     freq (    5) =      40.214070 [THz] =    1341.396991 [cm-1]
- ( -0.395613   0.005528     0.685222  -0.009575     0.000000  -0.000000   )
- (  0.305438   0.012942    -0.529034  -0.022416    -0.000000   0.000000   )
-     freq (    6) =      44.382139 [THz] =    1480.428799 [cm-1]
- ( -0.681605   0.073333    -0.393525   0.042339    -0.000000   0.000000   )
- (  0.528711   0.022403     0.305252   0.012934     0.000000   0.000000   )
+     freq (    1) =       0.406605 [THz] =      13.562889 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000    -0.699090   0.073505   )
+ ( -0.000000   0.000000     0.000000   0.000000    -0.711245   0.000000   )
+     freq (    2) =       2.600124 [THz] =      86.730793 [cm-1]
+ ( -0.353151   0.023224     0.611675  -0.040225     0.000000  -0.000000   )
+ ( -0.353178   0.003316     0.611721  -0.005743     0.000000   0.000000   )
+     freq (    3) =       4.422450 [THz] =     147.517061 [cm-1]
+ ( -0.606246  -0.088325    -0.350016  -0.050995    -0.000000   0.000000   )
+ ( -0.585794  -0.177509    -0.338208  -0.102485    -0.000000   0.000000   )
+     freq (    4) =      24.152422 [THz] =     805.638065 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.790716   0.083139   )
+ ( -0.000000   0.000000    -0.000000   0.000000     0.606512   0.000000   )
+     freq (    5) =      40.184357 [THz] =    1340.405854 [cm-1]
+ (  0.395472  -0.005498    -0.684977   0.009523     0.000000   0.000000   )
+ ( -0.305620  -0.012959     0.529350   0.022446    -0.000000   0.000000   )
+     freq (    6) =      44.355207 [THz] =    1479.530458 [cm-1]
+ (  0.067743  -0.681980     0.039112  -0.393741     0.000000   0.000000   )
+ ( -0.130250   0.513176    -0.075200   0.296282     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0750      0.0433      0.0000
  **************************************************************************
-     freq (    1) =       0.278262 [THz] =       9.281820 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.694651   0.110120   )
- (  0.000000   0.000000     0.000000   0.000000    -0.710868   0.000000   )
-     freq (    2) =       4.132658 [THz] =     137.850642 [cm-1]
- (  0.352648  -0.030631    -0.610805   0.053054     0.000000  -0.000000   )
- (  0.353130   0.000000    -0.611639  -0.000000     0.000000   0.000000   )
-     freq (    3) =       6.738400 [THz] =     224.768833 [cm-1]
- ( -0.596584   0.137766    -0.344438   0.079539     0.000000  -0.000000   )
- ( -0.612460   0.000000    -0.353604  -0.000000     0.000000   0.000000   )
-     freq (    4) =      23.896386 [THz] =     797.097634 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.784959   0.124436   )
- (  0.000000   0.000000     0.000000   0.000000     0.606923   0.000000   )
-     freq (    5) =      40.107573 [THz] =    1337.844638 [cm-1]
- ( -0.393974   0.034220     0.682383  -0.059271     0.000000  -0.000000   )
- (  0.305963   0.000000    -0.529944   0.000000     0.000000   0.000000   )
-     freq (    6) =      44.983713 [THz] =    1500.495153 [cm-1]
- ( -0.668058   0.154271    -0.385703   0.089068    -0.000000   0.000000   )
- (  0.529055   0.000000     0.305450  -0.000000     0.000000   0.000000   )
+     freq (    1) =       0.852419 [THz] =      28.433647 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000    -0.689910   0.109358   )
+ (  0.000000   0.000000    -0.000000   0.000000    -0.715588   0.000000   )
+     freq (    2) =       3.935125 [THz] =     131.261633 [cm-1]
+ (  0.200546  -0.292070    -0.347356   0.505879     0.000000   0.000000   )
+ (  0.224120  -0.272483    -0.388187   0.471954     0.000000   0.000000   )
+     freq (    3) =       6.619397 [THz] =     220.799326 [cm-1]
+ (  0.024967  -0.612217     0.014415  -0.353464    -0.000000  -0.000000   )
+ (  0.161903  -0.590215     0.093475  -0.340761    -0.000000   0.000000   )
+     freq (    4) =      24.023058 [THz] =     801.322970 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000    -0.788831   0.125038   )
+ (  0.000000  -0.000000     0.000000  -0.000000     0.601756   0.000000   )
+     freq (    5) =      40.075858 [THz] =    1336.786731 [cm-1]
+ (  0.394939   0.014119    -0.684055  -0.024454    -0.000000   0.000000   )
+ ( -0.304017  -0.037383     0.526573   0.064749    -0.000000   0.000000   )
+     freq (    6) =      44.955393 [THz] =    1499.550498 [cm-1]
+ ( -0.111857  -0.676079    -0.064581  -0.390334     0.000000   0.000000   )
+ ( -0.033340   0.528483    -0.019249   0.305120     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1000      0.0577      0.0000
  **************************************************************************
-     freq (    1) =       0.538170 [THz] =      17.951417 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000    -0.684897   0.145772   )
- ( -0.000000   0.000000     0.000000  -0.000000    -0.713909   0.000000   )
-     freq (    2) =       5.479403 [THz] =     182.773208 [cm-1]
- ( -0.350212   0.053608     0.606586  -0.092851     0.000000  -0.000000   )
- ( -0.352594   0.012441     0.610711  -0.021549     0.000000   0.000000   )
-     freq (    3) =       8.920999 [THz] =     297.572493 [cm-1]
- ( -0.576401   0.205320    -0.332785   0.118542    -0.000000   0.000000   )
- ( -0.612486   0.021611    -0.353619   0.012477    -0.000000   0.000000   )
-     freq (    4) =      23.726078 [THz] =     791.416771 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000    -0.779821   0.165976   )
- ( -0.000000   0.000000    -0.000000   0.000000     0.603599   0.000000   )
-     freq (    5) =      39.963841 [THz] =    1333.050238 [cm-1]
- (  0.390642  -0.059796    -0.676613   0.103571     0.000000  -0.000000   )
- ( -0.306115   0.010801     0.530206  -0.018708    -0.000000   0.000000   )
-     freq (    6) =      45.264351 [THz] =    1509.856242 [cm-1]
- (  0.646205  -0.230186     0.373087  -0.132898    -0.000000   0.000000   )
- ( -0.528286   0.018640    -0.305006   0.010762     0.000000   0.000000   )
+     freq (    1) =       1.373751 [THz] =      45.823403 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000    -0.678212   0.144335   )
+ ( -0.000000   0.000000     0.000000   0.000000    -0.720552   0.000000   )
+     freq (    2) =       5.276535 [THz] =     176.006276 [cm-1]
+ ( -0.352380   0.040769     0.610341  -0.070613     0.000000  -0.000000   )
+ ( -0.352372  -0.000508     0.610326   0.000879     0.000000   0.000000   )
+     freq (    3) =       8.798512 [THz] =     293.486762 [cm-1]
+ ( -0.599571  -0.125107    -0.346163  -0.072231    -0.000000   0.000000   )
+ ( -0.533557  -0.300300    -0.308049  -0.173378    -0.000000   0.000000   )
+     freq (    4) =      23.863366 [THz] =     795.996205 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.785197   0.167104   )
+ (  0.000000   0.000000    -0.000000   0.000000     0.596274   0.000000   )
+     freq (    5) =      39.930500 [THz] =    1331.938094 [cm-1]
+ (  0.393974  -0.025877    -0.682383   0.044821    -0.000000   0.000000   )
+ ( -0.306382  -0.015650     0.530670   0.027106    -0.000000   0.000000   )
+     freq (    6) =      45.234789 [THz] =    1508.870137 [cm-1]
+ ( -0.048739  -0.683737    -0.028139  -0.394756    -0.000000  -0.000000   )
+ ( -0.123631   0.514630    -0.071378   0.297122     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1250      0.0722      0.0000
  **************************************************************************
-     freq (    1) =       0.871407 [THz] =      29.067024 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000    -0.672296   0.180420   )
- ( -0.000000   0.000000     0.000000  -0.000000    -0.717961   0.000000   )
-     freq (    2) =       6.777287 [THz] =     226.065970 [cm-1]
- ( -0.344522   0.084312     0.596730  -0.146033     0.000000  -0.000000   )
- ( -0.350772   0.033985     0.607555  -0.058863     0.000000   0.000000   )
-     freq (    3) =      11.067857 [THz] =     369.183974 [cm-1]
- ( -0.540717   0.284582    -0.312183   0.164304    -0.000000   0.000000   )
- ( -0.610848   0.059183    -0.352673   0.034169    -0.000000   0.000000   )
-     freq (    4) =      23.537466 [THz] =     785.125367 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000    -0.773281   0.207521   )
- ( -0.000000   0.000000    -0.000000   0.000000     0.599142   0.000000   )
-     freq (    5) =      39.787840 [THz] =    1327.179480 [cm-1]
- (  0.383540  -0.093861    -0.664311   0.162572     0.000000  -0.000000   )
- ( -0.305306   0.029580     0.528806  -0.051234    -0.000000   0.000000   )
-     freq (    6) =      45.374505 [THz] =    1513.530582 [cm-1]
- (  0.607659  -0.319814     0.350832  -0.184645    -0.000000   0.000000   )
- ( -0.525242   0.050889    -0.303249   0.029381     0.000000   0.000000   )
+     freq (    1) =       1.898232 [THz] =      63.318209 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.664451   0.178305   )
+ (  0.000000  -0.000000    -0.000000  -0.000000    -0.725749   0.000000   )
+     freq (    2) =       6.592443 [THz] =     219.900220 [cm-1]
+ (  0.350878  -0.055199    -0.607739   0.095608     0.000000  -0.000000   )
+ (  0.351877  -0.004432    -0.609470   0.007677     0.000000   0.000000   )
+     freq (    3) =      10.956745 [THz] =     365.477668 [cm-1]
+ ( -0.608199   0.065659    -0.351144   0.037908     0.000000  -0.000000   )
+ ( -0.589083  -0.169602    -0.340107  -0.097920     0.000000   0.000000   )
+     freq (    4) =      23.682191 [THz] =     789.952871 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000    -0.779473   0.209171   )
+ (  0.000000   0.000000     0.000000   0.000000     0.590482   0.000000   )
+     freq (    5) =      39.753653 [THz] =    1326.039141 [cm-1]
+ ( -0.372447  -0.129843     0.645098   0.224894     0.000000   0.000000   )
+ (  0.272718   0.141595    -0.472361  -0.245249    -0.000000   0.000000   )
+     freq (    6) =      45.344265 [THz] =    1512.521873 [cm-1]
+ ( -0.401900  -0.556065    -0.232037  -0.321045    -0.000000  -0.000000   )
+ (  0.124573   0.513565     0.071922   0.296507     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1500      0.0866      0.0000
  **************************************************************************
-     freq (    1) =       1.275299 [THz] =      42.539408 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.656832   0.213691   )
- (  0.000000   0.000000     0.000000   0.000000    -0.723124   0.000000   )
-     freq (    2) =       8.005252 [THz] =     267.026449 [cm-1]
- ( -0.337832   0.109599     0.585143  -0.189831    -0.000000  -0.000000   )
- ( -0.348028   0.052283     0.602803  -0.090558     0.000000   0.000000   )
-     freq (    3) =      13.181446 [THz] =     439.685721 [cm-1]
- ( -0.497102   0.352917    -0.287002   0.203757     0.000000   0.000000   )
- ( -0.608267   0.091378    -0.351183   0.052757     0.000000   0.000000   )
-     freq (    4) =      23.332610 [THz] =     778.292086 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.765408   0.249015   )
- (  0.000000   0.000000     0.000000   0.000000     0.593415   0.000000   )
-     freq (    5) =      39.585455 [THz] =    1320.428649 [cm-1]
- (  0.375204  -0.121723    -0.649873   0.210831    -0.000000  -0.000000   )
- ( -0.303845   0.045646     0.526274  -0.079061     0.000000   0.000000   )
-     freq (    6) =      45.378274 [THz] =    1513.656307 [cm-1]
- ( -0.560863   0.398184    -0.323814   0.229891    -0.000000  -0.000000   )
- (  0.520357  -0.078172     0.300428  -0.045133     0.000000   0.000000   )
+     freq (    1) =       2.372491 [THz] =      79.137767 [cm-1]
+ (  0.000000   0.000000     0.000000   0.000000    -0.648654   0.211033   )
+ (  0.000000  -0.000000     0.000000  -0.000000    -0.731241   0.000000   )
+     freq (    2) =       7.848890 [THz] =     261.810788 [cm-1]
+ (  0.122895  -0.333776    -0.212861   0.578117    -0.000000   0.000000   )
+ (  0.173821  -0.305412    -0.301067   0.528989     0.000000   0.000000   )
+     freq (    3) =      13.088592 [THz] =     436.588437 [cm-1]
+ (  0.195941   0.578055     0.113126   0.333740     0.000000   0.000000   )
+ ( -0.086599   0.608244    -0.049998   0.351170     0.000000   0.000000   )
+     freq (    4) =      23.481351 [THz] =     783.253557 [cm-1]
+ (  0.000000   0.000000     0.000000   0.000000    -0.771721   0.251072   )
+ (  0.000000  -0.000000     0.000000  -0.000000     0.584302   0.000000   )
+     freq (    5) =      39.551163 [THz] =    1319.284781 [cm-1]
+ (  0.136141  -0.369750    -0.235803   0.640426     0.000000  -0.000000   )
+ ( -0.152257   0.267522     0.263717  -0.463362     0.000000   0.000000   )
+     freq (    6) =      45.347925 [THz] =    1512.643965 [cm-1]
+ (  0.220621   0.650865     0.127375   0.375777    -0.000000  -0.000000   )
+ (  0.074279  -0.521713     0.042885  -0.301211     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1750      0.1010      0.0000
  **************************************************************************
-     freq (    1) =       1.745058 [THz] =      58.208866 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.638517   0.245132   )
- (  0.000000   0.000000     0.000000   0.000000    -0.729525   0.000000   )
-     freq (    2) =       9.149527 [THz] =     305.195354 [cm-1]
- ( -0.349499  -0.066234     0.605350   0.114721     0.000000  -0.000000   )
- ( -0.328031  -0.125934     0.568166   0.218124     0.000000   0.000000   )
-     freq (    3) =      15.257537 [THz] =     508.936643 [cm-1]
- ( -0.597700   0.109406    -0.345082   0.063166    -0.000000   0.000000   )
- ( -0.576083  -0.221163    -0.332602  -0.127689     0.000000   0.000000   )
-     freq (    4) =      23.106209 [THz] =     770.740182 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.756317   0.290356   )
- (  0.000000   0.000000     0.000000   0.000000     0.586240   0.000000   )
-     freq (    5) =      39.363454 [THz] =    1313.023483 [cm-1]
- ( -0.387095  -0.073359     0.670468   0.127062    -0.000000   0.000000   )
- (  0.287405   0.110337    -0.497800  -0.191109     0.000000   0.000000   )
-     freq (    6) =      45.293320 [THz] =    1510.822540 [cm-1]
- (  0.678219  -0.124145     0.391570  -0.071675    -0.000000   0.000000   )
- ( -0.489217  -0.187814    -0.282449  -0.108435     0.000000   0.000000   )
+     freq (    1) =       2.781017 [THz] =      92.764735 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000     0.630518  -0.242077   )
+ (  0.000000   0.000000    -0.000000  -0.000000     0.737459   0.000000   )
+     freq (    2) =       9.020729 [THz] =     300.899132 [cm-1]
+ ( -0.355130  -0.027819     0.615102   0.048183     0.000000  -0.000000   )
+ ( -0.339304  -0.089340     0.587692   0.154742     0.000000   0.000000   )
+     freq (    3) =      15.182523 [THz] =     506.434454 [cm-1]
+ ( -0.607549  -0.030924    -0.350769  -0.017854    -0.000000  -0.000000   )
+ ( -0.509265  -0.347242    -0.294024  -0.200481    -0.000000   0.000000   )
+     freq (    4) =      23.256993 [THz] =     775.769797 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000    -0.762327   0.292683   )
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.577229   0.000000   )
+     freq (    5) =      39.329436 [THz] =    1311.888782 [cm-1]
+ (  0.382100  -0.094288    -0.661816   0.163311     0.000000  -0.000000   )
+ ( -0.307794   0.019306     0.533114  -0.033439    -0.000000   0.000000   )
+     freq (    6) =      45.263131 [THz] =    1509.815549 [cm-1]
+ ( -0.595677  -0.346072    -0.343914  -0.199805     0.000000   0.000000   )
+ (  0.250168   0.461324     0.144435   0.266345    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2000      0.1155      0.0000
  **************************************************************************
-     freq (    1) =       2.275193 [THz] =      75.892263 [cm-1]
- ( -0.000000  -0.000000     0.000000  -0.000000     0.617401  -0.274187   )
- ( -0.000000  -0.000000     0.000000   0.000000     0.737318   0.000000   )
-     freq (    2) =      10.207568 [THz] =     340.487816 [cm-1]
- ( -0.356300   0.005446     0.617129  -0.009433    -0.000000   0.000000   )
- ( -0.345510  -0.060361     0.598441   0.104549    -0.000000   0.000000   )
-     freq (    3) =      17.284694 [THz] =     576.555322 [cm-1]
- ( -0.543726   0.265221    -0.313920   0.153125     0.000000  -0.000000   )
- ( -0.610448  -0.106647    -0.352442  -0.061572     0.000000   0.000000   )
-     freq (    4) =      22.850688 [THz] =     762.216902 [cm-1]
- ( -0.000000   0.000000    -0.000000   0.000000     0.746194  -0.331384   )
- ( -0.000000  -0.000000    -0.000000  -0.000000    -0.577390   0.000000   )
-     freq (    5) =      39.128930 [THz] =    1305.200611 [cm-1]
- (  0.393409  -0.006013    -0.681405   0.010416    -0.000000   0.000000   )
- ( -0.303930  -0.053097     0.526423   0.091967     0.000000   0.000000   )
-     freq (    6) =      45.118208 [THz] =    1504.981418 [cm-1]
- ( -0.621645   0.303229    -0.358907   0.175069    -0.000000   0.000000   )
- (  0.513387   0.089690     0.296404   0.051782     0.000000   0.000000   )
+     freq (    1) =       3.152939 [THz] =     105.170734 [cm-1]
+ (  0.000000   0.000000     0.000000   0.000000    -0.609686   0.270776   )
+ ( -0.000000  -0.000000     0.000000  -0.000000    -0.744959   0.000000   )
+     freq (    2) =      10.098997 [THz] =     336.866288 [cm-1]
+ (  0.257310  -0.247210    -0.445673   0.428181    -0.000000   0.000000   )
+ (  0.293523  -0.191110    -0.508397   0.331013     0.000000   0.000000   )
+     freq (    3) =      17.223034 [THz] =     574.498577 [cm-1]
+ ( -0.049568  -0.603627    -0.028618  -0.348504     0.000000  -0.000000   )
+ (  0.320829  -0.529383     0.185231  -0.305639     0.000000   0.000000   )
+     freq (    4) =      23.003525 [THz] =     767.315015 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.751812  -0.333898   )
+ (  0.000000   0.000000     0.000000   0.000000    -0.568587   0.000000   )
+     freq (    5) =      39.095167 [THz] =    1304.074385 [cm-1]
+ ( -0.185592  -0.346468     0.321454   0.600100    -0.000000  -0.000000   )
+ (  0.092375   0.294928    -0.159997  -0.510831     0.000000   0.000000   )
+     freq (    6) =      45.088076 [THz] =    1503.976330 [cm-1]
+ ( -0.449139  -0.525248    -0.259310  -0.303252    -0.000000   0.000000   )
+ (  0.042053   0.520212     0.024279   0.300345     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2250      0.1299      0.0000
  **************************************************************************
-     freq (    1) =       2.860131 [THz] =      95.403692 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.593599   0.300169   )
- (  0.000000   0.000000     0.000000   0.000000    -0.746686   0.000000   )
-     freq (    2) =      11.186178 [THz] =     373.130727 [cm-1]
- ( -0.343586  -0.096986     0.595108   0.167984     0.000000   0.000000   )
- ( -0.312391  -0.157969     0.541078   0.273610     0.000000   0.000000   )
-     freq (    3) =      19.249476 [THz] =     642.093410 [cm-1]
- ( -0.584449   0.142522    -0.337432   0.082285    -0.000000  -0.000000   )
- ( -0.555944  -0.281128    -0.320975  -0.162309     0.000000   0.000000   )
-     freq (    4) =      22.561052 [THz] =     752.555697 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.735337   0.371843   )
- (  0.000000   0.000000     0.000000   0.000000     0.566579   0.000000   )
-     freq (    5) =      38.888354 [THz] =    1297.175874 [cm-1]
- (  0.378106   0.106730    -0.654899  -0.184861     0.000000   0.000000   )
- ( -0.275985  -0.139559     0.478020   0.241724     0.000000   0.000000   )
-     freq (    6) =      44.850679 [THz] =    1496.057625 [cm-1]
- ( -0.674608   0.164507    -0.389485   0.094978     0.000000   0.000000   )
- (  0.461844   0.233543     0.266645   0.134836     0.000000   0.000000   )
+     freq (    1) =       3.547384 [THz] =     118.328005 [cm-1]
+ ( -0.000000  -0.000000     0.000000  -0.000000     0.585993  -0.296324   )
+ ( -0.000000  -0.000000     0.000000   0.000000     0.754191   0.000000   )
+     freq (    2) =      11.089584 [THz] =     369.908707 [cm-1]
+ (  0.353337  -0.054342    -0.611997   0.094123     0.000000  -0.000000   )
+ (  0.349286   0.014135    -0.604980  -0.024483     0.000000   0.000000   )
+     freq (    3) =      19.196190 [THz] =     640.315980 [cm-1]
+ ( -0.433816   0.417808    -0.250464   0.241222    -0.000000   0.000000   )
+ ( -0.621195   0.036836    -0.358647   0.021267     0.000000   0.000000   )
+     freq (    4) =      22.717484 [THz] =     757.773691 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000    -0.740677   0.374544   )
+ (  0.000000  -0.000000     0.000000  -0.000000     0.557776   0.000000   )
+     freq (    5) =      38.854614 [THz] =    1296.050403 [cm-1]
+ (  0.388458  -0.055963    -0.672829   0.096930    -0.000000   0.000000   )
+ ( -0.309401  -0.015473     0.535898   0.026800     0.000000   0.000000   )
+     freq (    6) =      44.820277 [THz] =    1495.043518 [cm-1]
+ ( -0.424180   0.549029    -0.244900   0.316982    -0.000000   0.000000   )
+ (  0.507387  -0.105821     0.292940  -0.061096     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2500      0.1443      0.0000
  **************************************************************************
-     freq (    1) =       3.493859 [THz] =     116.542603 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.567321   0.322239   )
- (  0.000000   0.000000     0.000000   0.000000    -0.757831   0.000000   )
-     freq (    2) =      12.093319 [THz] =     403.389692 [cm-1]
- ( -0.350944   0.069232     0.607853  -0.119914    -0.000000  -0.000000   )
- ( -0.349349   0.000000     0.605091   0.000000     0.000000   0.000000   )
-     freq (    3) =      21.142358 [THz] =     705.233145 [cm-1]
- (  0.420169  -0.424577     0.242585  -0.245129     0.000000  -0.000000   )
- (  0.627051   0.000000     0.362028  -0.000000     0.000000   0.000000   )
-     freq (    4) =      22.236897 [THz] =     741.743035 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.724206   0.411350   )
- (  0.000000   0.000000     0.000000   0.000000     0.553459   0.000000   )
-     freq (    5) =      38.647339 [THz] =    1289.136470 [cm-1]
- ( -0.384864   0.075924     0.666604  -0.131504    -0.000000   0.000000   )
- (  0.310025   0.000000    -0.536979   0.000000     0.000000   0.000000   )
-     freq (    6) =      44.495113 [THz] =    1484.197198 [cm-1]
- ( -0.490784   0.495932    -0.283355   0.286327    -0.000000  -0.000000   )
- (  0.513012   0.000000     0.296188  -0.000000     0.000000   0.000000   )
+     freq (    1) =       4.018705 [THz] =     134.049557 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000    -0.559587   0.317830   )
+ ( -0.000000   0.000000     0.000000   0.000000    -0.765406   0.000000   )
+     freq (    2) =      12.003137 [THz] =     400.381537 [cm-1]
+ ( -0.069323  -0.351431     0.120071   0.608697     0.000000   0.000000   )
+ (  0.000000  -0.348841     0.000000   0.604211     0.000000   0.000000   )
+     freq (    3) =      21.094153 [THz] =     703.625195 [cm-1]
+ ( -0.425134  -0.420715    -0.245451  -0.242900    -0.000000  -0.000000   )
+ ( -0.000000  -0.626306    -0.000000  -0.361598     0.000000   0.000000   )
+     freq (    4) =      22.399173 [THz] =     747.155995 [cm-1]
+ (  0.000000   0.000000     0.000000   0.000000     0.729402  -0.414280   )
+ (  0.000000  -0.000000     0.000000  -0.000000    -0.544376   0.000000   )
+     freq (    5) =      38.613428 [THz] =    1288.005323 [cm-1]
+ (  0.075835   0.384444    -0.131350  -0.665877     0.000000   0.000000   )
+ (  0.000000  -0.310567     0.000000   0.537917     0.000000   0.000000   )
+     freq (    6) =      44.464120 [THz] =    1483.163410 [cm-1]
+ (  0.495501   0.490351     0.286078   0.283104    -0.000000  -0.000000   )
+ ( -0.000000  -0.513843    -0.000000  -0.296667     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2750      0.1588      0.0000
  **************************************************************************
-     freq (    1) =       4.168876 [THz] =     139.058746 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000     0.538904  -0.339379   )
- (  0.000000   0.000000    -0.000000  -0.000000     0.770976   0.000000   )
-     freq (    2) =      12.929688 [THz] =     431.287982 [cm-1]
- (  0.355666   0.044251    -0.616032  -0.076646    -0.000000  -0.000000   )
- (  0.331256   0.108686    -0.573753  -0.188249    -0.000000   0.000000   )
-     freq (    3) =      21.881352 [THz] =     729.883342 [cm-1]
- ( -0.000000   0.000000    -0.000000   0.000000     0.713499  -0.449332   )
- ( -0.000000  -0.000000    -0.000000  -0.000000    -0.537606   0.000000   )
-     freq (    4) =      22.960070 [THz] =     765.865490 [cm-1]
- (  0.501598  -0.314387     0.289598  -0.181511     0.000000  -0.000000   )
- (  0.600606   0.197060     0.346760   0.113773    -0.000000   0.000000   )
-     freq (    5) =      38.411330 [THz] =    1281.264064 [cm-1]
- (  0.388678   0.048359    -0.673210  -0.083760     0.000000   0.000000   )
- ( -0.295302  -0.096889     0.511479   0.167817    -0.000000   0.000000   )
-     freq (    6) =      44.061015 [THz] =    1469.717258 [cm-1]
- ( -0.594703   0.372743    -0.343352   0.215203     0.000000   0.000000   )
- (  0.482054   0.158163     0.278314   0.091315    -0.000000   0.000000   )
+     freq (    1) =       4.584679 [THz] =     152.928416 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000    -0.530879   0.334308   )
+ (  0.000000   0.000000     0.000000   0.000000    -0.778720   0.000000   )
+     freq (    2) =      12.843743 [THz] =     428.421147 [cm-1]
+ ( -0.334876   0.129173     0.580022  -0.223735     0.000000  -0.000000   )
+ ( -0.342788   0.060573     0.593725  -0.104916     0.000000   0.000000   )
+     freq (    3) =      22.051733 [THz] =     735.566623 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000    -0.718594   0.452517   )
+ (  0.000000   0.000000     0.000000   0.000000     0.528063   0.000000   )
+     freq (    4) =      22.915673 [THz] =     764.384583 [cm-1]
+ ( -0.193171   0.560491    -0.111528   0.323600    -0.000000   0.000000   )
+ ( -0.590384   0.223565    -0.340858   0.129075     0.000000   0.000000   )
+     freq (    5) =      38.377227 [THz] =    1280.126487 [cm-1]
+ (  0.365011  -0.140797    -0.632217   0.243868     0.000000  -0.000000   )
+ ( -0.306607   0.054180     0.531059  -0.093842     0.000000   0.000000   )
+     freq (    6) =      44.029262 [THz] =    1468.658079 [cm-1]
+ (  0.228477  -0.662931     0.131911  -0.382744    -0.000000   0.000000   )
+ ( -0.475315   0.179991    -0.274423   0.103918     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3000      0.1732      0.0000
  **************************************************************************
-     freq (    1) =       4.875070 [THz] =     162.614817 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.508834   0.350351   )
- (  0.000000   0.000000     0.000000   0.000000    -0.786347   0.000000   )
-     freq (    2) =      13.686452 [THz] =     456.530911 [cm-1]
- (  0.144946  -0.328548    -0.251054   0.569061     0.000000   0.000000   )
- (  0.197307  -0.286560    -0.341747   0.496337     0.000000   0.000000   )
-     freq (    3) =      21.498862 [THz] =     717.124860 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.704275   0.484919   )
- (  0.000000   0.000000     0.000000   0.000000     0.518508   0.000000   )
-     freq (    4) =      24.703483 [THz] =     824.019494 [cm-1]
- (  0.207658   0.546994     0.119891   0.315807     0.000000   0.000000   )
- ( -0.362096   0.525892    -0.209056   0.303624     0.000000   0.000000   )
-     freq (    5) =      38.186103 [THz] =    1273.751296 [cm-1]
- (  0.157851  -0.357800    -0.273406   0.619727    -0.000000  -0.000000   )
- ( -0.176682   0.256605     0.306022  -0.444452     0.000000   0.000000   )
-     freq (    6) =      43.557630 [THz] =    1452.926132 [cm-1]
- ( -0.250946  -0.661018    -0.144884  -0.381639     0.000000   0.000000   )
- ( -0.283601   0.411889    -0.163737   0.237804     0.000000   0.000000   )
+     freq (    1) =       5.223651 [THz] =     174.242249 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000     0.500459  -0.344587   )
+ ( -0.000000   0.000000     0.000000  -0.000000     0.794229   0.000000   )
+     freq (    2) =      13.604538 [THz] =     453.798548 [cm-1]
+ ( -0.346077   0.097810     0.599424  -0.169412    -0.000000   0.000000   )
+ ( -0.346024   0.030507     0.599332  -0.052840    -0.000000   0.000000   )
+     freq (    3) =      21.679218 [THz] =     723.140890 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000     0.709223  -0.488331   )
+ (  0.000000  -0.000000     0.000000  -0.000000    -0.508464   0.000000   )
+     freq (    4) =      24.662786 [THz] =     822.661984 [cm-1]
+ ( -0.281910   0.513790    -0.162761   0.296637     0.000000  -0.000000   )
+ ( -0.634222   0.065648    -0.366168   0.037902    -0.000000   0.000000   )
+     freq (    5) =      38.151909 [THz] =    1272.610712 [cm-1]
+ (  0.375882  -0.106234    -0.651046   0.184002    -0.000000   0.000000   )
+ ( -0.310928   0.027413     0.538542  -0.047481     0.000000   0.000000   )
+     freq (    6) =      43.525054 [THz] =    1451.839538 [cm-1]
+ (  0.339771  -0.619243     0.196167  -0.357520     0.000000  -0.000000   )
+ ( -0.498430   0.051592    -0.287769   0.029787    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3250      0.1876      0.0000
  **************************************************************************
-     freq (    1) =       5.598981 [THz] =     186.761888 [cm-1]
- ( -0.000000  -0.000000     0.000000  -0.000000     0.477781  -0.353638   )
- ( -0.000000  -0.000000     0.000000   0.000000     0.804155   0.000000   )
-     freq (    2) =      14.350672 [THz] =     478.686896 [cm-1]
- ( -0.359775   0.001092     0.623148  -0.001892    -0.000000  -0.000000   )
- ( -0.342004  -0.059951     0.592369   0.103839    -0.000000   0.000000   )
-     freq (    3) =      21.094084 [THz] =     703.622918 [cm-1]
- (  0.000000  -0.000000    -0.000000  -0.000000     0.698142  -0.516742   )
- (  0.000000   0.000000    -0.000000  -0.000000    -0.495555   0.000000   )
-     freq (    4) =      26.373070 [THz] =     879.710940 [cm-1]
- ( -0.365524   0.445136    -0.211035   0.256999     0.000000  -0.000000   )
- ( -0.637007  -0.111664    -0.367776  -0.064469    -0.000000   0.000000   )
-     freq (    5) =      37.977461 [THz] =    1266.791758 [cm-1]
- (  0.390479  -0.001186    -0.676329   0.002054    -0.000000   0.000000   )
- ( -0.307600  -0.053920     0.532778   0.093393     0.000000   0.000000   )
-     freq (    6) =      42.990446 [THz] =    1434.006921 [cm-1]
- (  0.452902  -0.551545     0.261483  -0.318435     0.000000  -0.000000   )
- ( -0.483221  -0.084706    -0.278988  -0.048905    -0.000000   0.000000   )
+     freq (    1) =       5.896164 [THz] =     196.674848 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000     0.469045  -0.347194   )
+ ( -0.000000   0.000000     0.000000  -0.000000     0.812067   0.000000   )
+     freq (    2) =      14.272722 [THz] =     476.086773 [cm-1]
+ ( -0.352443   0.074928     0.610450  -0.129779     0.000000  -0.000000   )
+ ( -0.346467   0.011407     0.600099  -0.019757    -0.000000   0.000000   )
+     freq (    3) =      21.285842 [THz] =     710.019260 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000     0.702880  -0.520281   )
+ (  0.000000  -0.000000    -0.000000  -0.000000    -0.485044   0.000000   )
+     freq (    4) =      26.336127 [THz] =     878.478622 [cm-1]
+ ( -0.215713   0.535226    -0.124542   0.309013     0.000000  -0.000000   )
+ ( -0.640236   0.084258    -0.369640   0.048646    -0.000000   0.000000   )
+     freq (    5) =      37.943268 [THz] =    1265.651196 [cm-1]
+ (  0.381477  -0.081100    -0.660737   0.140470    -0.000000   0.000000   )
+ ( -0.312718   0.010295     0.541643  -0.017832     0.000000   0.000000   )
+     freq (    6) =      42.956939 [THz] =    1432.889235 [cm-1]
+ (  0.266490  -0.661214     0.153858  -0.381752     0.000000  -0.000000   )
+ ( -0.487506   0.064158    -0.281462   0.037042    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3500      0.2021      0.0000
  **************************************************************************
-     freq (    1) =       6.323389 [THz] =     210.925540 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.446638   0.347373   )
- (  0.000000   0.000000     0.000000   0.000000    -0.824528   0.000000   )
-     freq (    2) =      14.913477 [THz] =     497.460056 [cm-1]
- ( -0.345924   0.101226     0.599158  -0.175328     0.000000  -0.000000   )
- ( -0.343863   0.042989     0.595588  -0.074459     0.000000   0.000000   )
-     freq (    3) =      20.673003 [THz] =     689.577154 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.697556   0.542524   )
- (  0.000000   0.000000     0.000000   0.000000     0.468064   0.000000   )
-     freq (    4) =      27.965146 [THz] =     932.816871 [cm-1]
- ( -0.164573   0.539050    -0.095017   0.311221    -0.000000   0.000000   )
- ( -0.652447   0.081567    -0.376690   0.047093     0.000000   0.000000   )
-     freq (    5) =      37.790360 [THz] =    1260.550715 [cm-1]
- (  0.374212  -0.109503    -0.648154   0.189665     0.000000  -0.000000   )
- ( -0.310591   0.038829     0.537959  -0.067254     0.000000   0.000000   )
-     freq (    6) =      42.361864 [THz] =    1413.039698 [cm-1]
- (  0.210898  -0.690783     0.121762  -0.398824    -0.000000   0.000000   )
- ( -0.474159   0.059278    -0.273756   0.034224     0.000000   0.000000   )
+     freq (    1) =       6.566701 [THz] =     219.041580 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000     0.437517  -0.340290   )
+ (  0.000000  -0.000000    -0.000000   0.000000     0.832335   0.000000   )
+     freq (    2) =      14.838674 [THz] =     494.964896 [cm-1]
+ (  0.312750  -0.180266    -0.541700   0.312231     0.000000  -0.000000   )
+ (  0.323471  -0.122710    -0.560268   0.212540    -0.000000   0.000000   )
+     freq (    3) =      20.877369 [THz] =     696.394056 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000     0.702047  -0.546034   )
+ ( -0.000000   0.000000     0.000000  -0.000000    -0.457141   0.000000   )
+     freq (    4) =      27.931739 [THz] =     931.702512 [cm-1]
+ (  0.127577  -0.550252     0.073656  -0.317688     0.000000  -0.000000   )
+ (  0.644296  -0.125816     0.371984  -0.072640    -0.000000   0.000000   )
+     freq (    5) =      37.756156 [THz] =    1259.409815 [cm-1]
+ (  0.337384  -0.194465    -0.584366   0.336823     0.000000  -0.000000   )
+ ( -0.293227   0.111237     0.507883  -0.192668    -0.000000   0.000000   )
+     freq (    6) =      42.327124 [THz] =    1411.880891 [cm-1]
+ (  0.162940  -0.702780     0.094074  -0.405750    -0.000000   0.000000   )
+ ( -0.470232   0.091826    -0.271489   0.053016     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3750      0.2165      0.0000
  **************************************************************************
-     freq (    1) =       7.026773 [THz] =     234.387934 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000     0.416548  -0.329282   )
- (  0.000000   0.000000    -0.000000  -0.000000     0.847385   0.000000   )
-     freq (    2) =      15.375104 [THz] =     512.858268 [cm-1]
- (  0.360269   0.023737    -0.624004  -0.041113     0.000000  -0.000000   )
- (  0.338632   0.070506    -0.586528  -0.122120    -0.000000   0.000000   )
-     freq (    3) =      20.245684 [THz] =     675.323337 [cm-1]
- ( -0.000000   0.000000     0.000000   0.000000     0.706229  -0.558275   )
- ( -0.000000  -0.000000     0.000000   0.000000    -0.435396   0.000000   )
-     freq (    4) =      29.470875 [THz] =     983.042561 [cm-1]
- (  0.275559  -0.471596     0.159094  -0.272276     0.000000  -0.000000   )
- (  0.657950   0.136990     0.379868   0.079091    -0.000000   0.000000   )
-     freq (    5) =      37.628083 [THz] =    1255.137732 [cm-1]
- ( -0.388514  -0.025598     0.672926   0.044336    -0.000000   0.000000   )
- (  0.307104   0.063942    -0.531920  -0.110750     0.000000   0.000000   )
-     freq (    6) =      41.674777 [THz] =    1390.120925 [cm-1]
- (  0.370117  -0.633423     0.213687  -0.365707    -0.000000   0.000000   )
- ( -0.450542  -0.093806    -0.260121  -0.054159     0.000000   0.000000   )
+     freq (    1) =       7.211250 [THz] =     240.541396 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000     0.406979  -0.321691   )
+ (  0.000000   0.000000    -0.000000  -0.000000     0.854917   0.000000   )
+     freq (    2) =      15.302163 [THz] =     510.425206 [cm-1]
+ (  0.360450   0.029014    -0.624317  -0.050254     0.000000  -0.000000   )
+ (  0.336996   0.075287    -0.583694  -0.130400    -0.000000   0.000000   )
+     freq (    3) =      20.463955 [THz] =     682.604067 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000     0.710453  -0.561569   )
+ ( -0.000000  -0.000000     0.000000   0.000000    -0.424142   0.000000   )
+     freq (    4) =      29.440700 [THz] =     982.036062 [cm-1]
+ (  0.255113  -0.484615     0.147290  -0.279793     0.000000  -0.000000   )
+ (  0.662188   0.107572     0.382315   0.062107    -0.000000   0.000000   )
+     freq (    5) =      37.593785 [THz] =    1253.993692 [cm-1]
+ ( -0.387600  -0.031200     0.671343   0.054039    -0.000000  -0.000000   )
+ (  0.306752   0.068530    -0.531309  -0.118697     0.000000   0.000000   )
+     freq (    6) =      41.638289 [THz] =    1388.903805 [cm-1]
+ (  0.341310  -0.648356     0.197055  -0.374328    -0.000000  -0.000000   )
+ ( -0.455700  -0.074028    -0.263098  -0.042740     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4000      0.2309      0.0000
  **************************************************************************
-     freq (    1) =       7.682351 [THz] =     256.255636 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.388908   0.296767   )
- (  0.000000   0.000000     0.000000   0.000000    -0.872170   0.000000   )
-     freq (    2) =      15.743623 [THz] =     525.150733 [cm-1]
- ( -0.310802  -0.184840     0.538325   0.320153     0.000000  -0.000000   )
- ( -0.274512  -0.209474     0.475469   0.362820     0.000000   0.000000   )
-     freq (    3) =      19.829136 [THz] =     661.428784 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.729547   0.556701   )
- (  0.000000   0.000000     0.000000   0.000000     0.397297   0.000000   )
-     freq (    4) =      30.876665 [THz] =    1029.934668 [cm-1]
- (  0.397977  -0.335329     0.229772  -0.193602     0.000000  -0.000000   )
- (  0.550302   0.419924     0.317717   0.242443     0.000000   0.000000   )
-     freq (    5) =      37.492317 [THz] =    1250.609076 [cm-1]
- ( -0.334217  -0.198766     0.578881   0.344273    -0.000000   0.000000   )
- (  0.249871   0.190671    -0.432789  -0.330252     0.000000   0.000000   )
-     freq (    6) =      40.937183 [THz] =    1365.517451 [cm-1]
- ( -0.572820   0.482650    -0.330718   0.278658     0.000000  -0.000000   )
- (  0.345544   0.263677     0.199500   0.152234     0.000000   0.000000   )
+     freq (    1) =       7.811527 [THz] =     260.564480 [cm-1]
+ ( -0.000000  -0.000000     0.000000  -0.000000     0.378788  -0.289009   )
+ ( -0.000000  -0.000000     0.000000   0.000000     0.879201   0.000000   )
+     freq (    2) =      15.671559 [THz] =     522.746940 [cm-1]
+ ( -0.362192  -0.000951     0.627336   0.001647     0.000000  -0.000000   )
+ ( -0.342303  -0.040551     0.592886   0.070236    -0.000000   0.000000   )
+     freq (    3) =      20.062706 [THz] =     669.219835 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000     0.733444  -0.559605   )
+ (  0.000000   0.000000    -0.000000  -0.000000    -0.385878   0.000000   )
+     freq (    4) =      30.849749 [THz] =    1029.036874 [cm-1]
+ ( -0.296807   0.429664    -0.171361   0.248067     0.000000  -0.000000   )
+ ( -0.640108  -0.259916    -0.369566  -0.150063    -0.000000   0.000000   )
+     freq (    5) =      37.457869 [THz] =    1249.460004 [cm-1]
+ ( -0.388336  -0.001020     0.672618   0.001766     0.000000  -0.000000   )
+ (  0.312764   0.037052    -0.541723  -0.064175    -0.000000   0.000000   )
+     freq (    6) =      40.898271 [THz] =    1364.219466 [cm-1]
+ (  0.425151  -0.615458     0.245461  -0.355335     0.000000   0.000000   )
+ ( -0.404352  -0.164188    -0.233453  -0.094794    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4250      0.2454      0.0000
  **************************************************************************
-     freq (    1) =       8.257081 [THz] =     275.426591 [cm-1]
- (  0.000000  -0.000000    -0.000000   0.000000     0.365277  -0.247300   )
- (  0.000000  -0.000000    -0.000000   0.000000     0.897450   0.000000   )
-     freq (    2) =      16.028711 [THz] =     534.660253 [cm-1]
- (  0.348092  -0.099707    -0.602912   0.172698     0.000000  -0.000000   )
- (  0.338583  -0.065208    -0.586443   0.112944    -0.000000   0.000000   )
-     freq (    3) =      19.448813 [THz] =     648.742587 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000     0.774228  -0.524168   )
- ( -0.000000   0.000000     0.000000  -0.000000    -0.354711   0.000000   )
-     freq (    4) =      32.161134 [THz] =    1072.779962 [cm-1]
- ( -0.043915  -0.477358    -0.025354  -0.275603     0.000000  -0.000000   )
- (  0.708234  -0.136400     0.408899  -0.078751    -0.000000   0.000000   )
-     freq (    5) =      37.384049 [THz] =    1246.997662 [cm-1]
- ( -0.373413   0.106960     0.646770  -0.185261    -0.000000   0.000000   )
- (  0.309155  -0.059541    -0.535473   0.103128     0.000000   0.000000   )
-     freq (    6) =      40.168472 [THz] =    1339.875985 [cm-1]
- ( -0.070588  -0.767308    -0.040754  -0.443005    -0.000000   0.000000   )
- ( -0.388159   0.074756    -0.224104   0.043161     0.000000   0.000000   )
+     freq (    1) =       8.344104 [THz] =     278.329366 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000    -0.354502   0.240036   )
+ (  0.000000   0.000000     0.000000   0.000000    -0.903721   0.000000   )
+     freq (    2) =      15.957251 [THz] =     532.276610 [cm-1]
+ ( -0.192529  -0.307363     0.333470   0.532368    -0.000000  -0.000000   )
+ ( -0.156143  -0.306724     0.270448   0.531262     0.000000   0.000000   )
+     freq (    3) =      19.698505 [THz] =     657.071389 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000    -0.777681   0.526575   )
+ (  0.000000   0.000000     0.000000   0.000000     0.343412   0.000000   )
+     freq (    4) =      32.138102 [THz] =    1072.011681 [cm-1]
+ (  0.423585  -0.229251     0.244557  -0.132358    -0.000000  -0.000000   )
+ (  0.403190   0.596203     0.232782   0.344218     0.000000   0.000000   )
+     freq (    5) =      37.349486 [THz] =    1245.844745 [cm-1]
+ (  0.324923   0.211872    -0.562783  -0.366972    -0.000000  -0.000000   )
+ ( -0.247964  -0.195062     0.429486   0.337857     0.000000   0.000000   )
+     freq (    6) =      40.126279 [THz] =    1338.468611 [cm-1]
+ ( -0.643291  -0.422168    -0.371404  -0.243739     0.000000  -0.000000   )
+ ( -0.184308   0.352110    -0.106410   0.203291     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4500      0.2598      0.0000
  **************************************************************************
-     freq (    1) =       8.712129 [THz] =     290.605339 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000     0.347179  -0.179486   )
- (  0.000000   0.000000    -0.000000  -0.000000     0.920463   0.000000   )
-     freq (    2) =      16.235409 [THz] =     541.554955 [cm-1]
- (  0.362057  -0.016968    -0.627101   0.029390     0.000000  -0.000000   )
- (  0.344391   0.004648    -0.596503  -0.008050    -0.000000   0.000000   )
-     freq (    3) =      19.137633 [THz] =     638.362712 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000     0.844135  -0.436404   )
- ( -0.000000  -0.000000     0.000000   0.000000    -0.311429   0.000000   )
-     freq (    4) =      33.280358 [THz] =    1110.113250 [cm-1]
- ( -0.018604  -0.407378    -0.010741  -0.235200     0.000000  -0.000000   )
- (  0.763931   0.010309     0.441056   0.005952    -0.000000   0.000000   )
-     freq (    5) =      37.304566 [THz] =    1244.346375 [cm-1]
- ( -0.387678   0.018169     0.671478  -0.031470    -0.000000   0.000000   )
- (  0.315210   0.004254    -0.545960  -0.007368     0.000000   0.000000   )
-     freq (    6) =      39.414146 [THz] =    1314.714394 [cm-1]
- ( -0.036530  -0.799898    -0.021091  -0.461821    -0.000000   0.000000   )
- ( -0.329863  -0.004451    -0.190446  -0.002570     0.000000   0.000000   )
+     freq (    1) =       8.773755 [THz] =     292.660958 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000     0.335720  -0.173694   )
+ ( -0.000000  -0.000000     0.000000   0.000000     0.925809   0.000000   )
+     freq (    2) =      16.164724 [THz] =     539.197142 [cm-1]
+ (  0.362935  -0.009290    -0.628622   0.016092    -0.000000   0.000000   )
+ (  0.343583   0.011947    -0.595103  -0.020693     0.000000   0.000000   )
+     freq (    3) =      19.402418 [THz] =     647.195009 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000    -0.847102   0.438272   )
+ ( -0.000000  -0.000000     0.000000  -0.000000     0.300560   0.000000   )
+     freq (    4) =      33.262445 [THz] =    1109.515725 [cm-1]
+ ( -0.152876   0.381113    -0.088263   0.220036     0.000000  -0.000000   )
+ ( -0.689672  -0.325168    -0.398182  -0.187736    -0.000000   0.000000   )
+     freq (    5) =      37.269983 [THz] =    1243.192807 [cm-1]
+ ( -0.378310  -0.084190     0.655252   0.145822     0.000000  -0.000000   )
+ (  0.303657   0.087096    -0.525950  -0.150855    -0.000000   0.000000   )
+     freq (    6) =      39.367470 [THz] =    1313.157440 [cm-1]
+ (  0.396191  -0.694649     0.228741  -0.401056     0.000000   0.000000   )
+ ( -0.278516  -0.181452    -0.160801  -0.104761    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4750      0.2742      0.0000
  **************************************************************************
-     freq (    1) =       9.007115 [THz] =     300.445010 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.335839   0.094935   )
- (  0.000000   0.000000     0.000000   0.000000    -0.937123   0.000000   )
-     freq (    2) =      16.362431 [THz] =     545.791962 [cm-1]
- ( -0.354042   0.078695     0.613218  -0.136304     0.000000  -0.000000   )
- ( -0.338108   0.064379     0.585620  -0.111507     0.000000   0.000000   )
-     freq (    3) =      18.931221 [THz] =     631.477559 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.924842   0.261434   )
- (  0.000000   0.000000     0.000000   0.000000     0.276260   0.000000   )
-     freq (    4) =      34.125693 [THz] =    1138.310579 [cm-1]
- ( -0.141300  -0.237012    -0.081580  -0.136839     0.000000  -0.000000   )
- (  0.806401  -0.153546     0.465576  -0.088650     0.000000   0.000000   )
-     freq (    5) =      37.255694 [THz] =    1242.716196 [cm-1]
- ( -0.378658   0.084167     0.655855  -0.145781    -0.000000   0.000000   )
- (  0.309922  -0.059012    -0.536801   0.102211     0.000000   0.000000   )
-     freq (    6) =      38.786010 [THz] =    1293.762048 [cm-1]
- (  0.429260   0.720024     0.247833   0.415706     0.000000  -0.000000   )
- (  0.213651  -0.040681     0.123351  -0.023487     0.000000   0.000000   )
+     freq (    1) =       9.057113 [THz] =     302.112773 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000     0.323831  -0.091677   )
+ ( -0.000000   0.000000     0.000000  -0.000000     0.941663   0.000000   )
+     freq (    2) =      16.292541 [THz] =     543.460680 [cm-1]
+ (  0.361544  -0.035493    -0.626213   0.061476    -0.000000   0.000000   )
+ (  0.342772  -0.023095    -0.593698   0.040002     0.000000   0.000000   )
+     freq (    3) =      19.207079 [THz] =     640.679206 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000    -0.927539   0.262589   )
+ ( -0.000000   0.000000     0.000000  -0.000000     0.265930   0.000000   )
+     freq (    4) =      34.114086 [THz] =    1137.923418 [cm-1]
+ (  0.052697   0.273813     0.030424   0.158086     0.000000  -0.000000   )
+ ( -0.809533  -0.130025    -0.467384  -0.075070    -0.000000   0.000000   )
+     freq (    5) =      37.221157 [THz] =    1241.564163 [cm-1]
+ ( -0.387251  -0.009132     0.670738   0.015817     0.000000  -0.000000   )
+ (  0.315690   0.017114    -0.546792  -0.029643    -0.000000   0.000000   )
+     freq (    6) =      38.733605 [THz] =    1292.014001 [cm-1]
+ ( -0.200333  -0.813340    -0.115662  -0.469582     0.000000  -0.000000   )
+ ( -0.218598  -0.023675    -0.126207  -0.013669    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.5000      0.2887      0.0000
  **************************************************************************
-     freq (    1) =       9.109662 [THz] =     303.865623 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.331983   0.000000   )
- (  0.000000   0.000000     0.000000   0.000000    -0.943285   0.000000   )
-     freq (    2) =      16.405502 [THz] =     547.228632 [cm-1]
- (  0.362760  -0.000000    -0.628318   0.000000    -0.000000  -0.000000   )
- (  0.344101   0.000000    -0.596000   0.000000     0.000000   0.000000   )
-     freq (    3) =      18.858611 [THz] =     629.055557 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.965028   0.000000   )
- (  0.000000   0.000000     0.000000   0.000000     0.262146   0.000000   )
-     freq (    4) =      34.466186 [THz] =    1149.668215 [cm-1]
- ( -0.130326  -0.000000    -0.075243  -0.000000     0.000000   0.000000   )
- (  0.856163   0.000000     0.494306  -0.000000     0.000000   0.000000   )
-     freq (    5) =      37.239162 [THz] =    1242.164722 [cm-1]
- (  0.387829   0.000000    -0.671740   0.000000     0.000000   0.000000   )
- ( -0.315576   0.000000     0.546594  -0.000000     0.000000   0.000000   )
-     freq (    6) =      38.517576 [THz] =    1284.808054 [cm-1]
- (  0.860109   0.000000     0.496584   0.000000    -0.000000  -0.000000   )
- (  0.101055   0.000000     0.058344   0.000000     0.000000   0.000000   )
+     freq (    1) =       9.156594 [THz] =     305.431087 [cm-1]
+ (  0.000000  -0.000000     0.000000   0.000000    -0.319761   0.000000   )
+ ( -0.000000  -0.000000     0.000000   0.000000    -0.947498   0.000000   )
+     freq (    2) =      16.335959 [THz] =     544.908924 [cm-1]
+ (  0.363359   0.000000    -0.629357  -0.000000     0.000000   0.000000   )
+ (  0.343468   0.000000    -0.594904  -0.000000     0.000000   0.000000   )
+     freq (    3) =      19.138576 [THz] =     638.394174 [cm-1]
+ ( -0.000000   0.000000    -0.000000  -0.000000     0.967709  -0.000000   )
+ (  0.000000   0.000000     0.000000  -0.000000    -0.252071   0.000000   )
+     freq (    4) =      34.458339 [THz] =    1149.406466 [cm-1]
+ ( -0.132028  -0.000000    -0.076227  -0.000000    -0.000000  -0.000000   )
+ (  0.855902  -0.000000     0.494155  -0.000000     0.000000   0.000000   )
+     freq (    5) =      37.204654 [THz] =    1241.013677 [cm-1]
+ (  0.387289  -0.000000    -0.670804   0.000000     0.000000  -0.000000   )
+ ( -0.316239   0.000000     0.547742  -0.000000     0.000000   0.000000   )
+     freq (    6) =      38.461653 [THz] =    1282.942644 [cm-1]
+ ( -0.859952  -0.000000    -0.496493  -0.000000    -0.000000   0.000000   )
+ ( -0.102387   0.000000    -0.059113   0.000000     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4917      0.3031      0.0000
  **************************************************************************
-     freq (    1) =       9.108662 [THz] =     303.832261 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.331045   0.017349   )
- ( -0.000000   0.000000     0.000000  -0.000000     0.943455   0.000000   )
-     freq (    2) =      16.462339 [THz] =     549.124524 [cm-1]
- ( -0.362800  -0.002920     0.628024   0.019464     0.000000   0.000000   )
- ( -0.344071   0.004768     0.595663  -0.018787    -0.000000   0.000000   )
-     freq (    3) =      18.854069 [THz] =     628.904040 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000     0.963814   0.050511   )
- (  0.000000  -0.000000    -0.000000   0.000000    -0.261746   0.000000   )
-     freq (    4) =      34.451033 [THz] =    1149.162772 [cm-1]
- (  0.130207   0.027491     0.078359  -0.022207     0.000000   0.000000   )
- ( -0.853893  -0.044397    -0.494276   0.015589    -0.000000   0.000000   )
-     freq (    5) =      37.243438 [THz] =    1242.307364 [cm-1]
- ( -0.387513  -0.010773     0.669319   0.048970     0.000000   0.000000   )
- (  0.314797   0.041633    -0.546080   0.017223    -0.000000   0.000000   )
-     freq (    6) =      38.501723 [THz] =    1284.279237 [cm-1]
- (  0.852090   0.115488     0.488724   0.088659    -0.000000  -0.000000   )
- (  0.100968   0.013758     0.059214  -0.001868     0.000000   0.000000   )
+     freq (    1) =       9.155709 [THz] =     305.401563 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000     0.318822   0.016709   )
+ (  0.000000  -0.000000    -0.000000   0.000000     0.947667   0.000000   )
+     freq (    2) =      16.393071 [THz] =     546.813993 [cm-1]
+ ( -0.363333  -0.007551     0.628764   0.027510    -0.000000  -0.000000   )
+ ( -0.343470   0.000371     0.594756  -0.011185     0.000000   0.000000   )
+     freq (    3) =      19.133929 [THz] =     638.239186 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000    -0.966490  -0.050652   )
+ (  0.000000   0.000000    -0.000000  -0.000000     0.251658   0.000000   )
+     freq (    4) =      34.443101 [THz] =    1148.898191 [cm-1]
+ ( -0.131993  -0.027393    -0.079306   0.022585     0.000000   0.000000   )
+ (  0.853725   0.042127     0.494073  -0.017313    -0.000000   0.000000   )
+     freq (    5) =      37.208985 [THz] =    1241.158144 [cm-1]
+ ( -0.383001  -0.056283     0.657974   0.127226    -0.000000  -0.000000   )
+ (  0.308308   0.078867    -0.545465  -0.047113     0.000000   0.000000   )
+     freq (    6) =      38.445814 [THz] =    1282.414308 [cm-1]
+ (  0.858592  -0.044021     0.496599  -0.003167     0.000000  -0.000000   )
+ (  0.103113  -0.005230     0.058616  -0.012915     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4833      0.3175      0.0000
  **************************************************************************
-     freq (    1) =       9.105766 [THz] =     303.735648 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.328232  -0.034499   )
- (  0.000000   0.000000     0.000000   0.000000    -0.943967   0.000000   )
-     freq (    2) =      16.630888 [THz] =     554.746698 [cm-1]
- (  0.362639   0.015565    -0.625829  -0.056176     0.000000  -0.000000   )
- (  0.344115   0.000000    -0.595452   0.021333     0.000000   0.000000   )
-     freq (    3) =      18.840425 [THz] =     628.448947 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.960174  -0.100918   )
- (  0.000000   0.000000     0.000000   0.000000     0.260540   0.000000   )
-     freq (    4) =      34.405972 [THz] =    1147.659692 [cm-1]
- ( -0.134779  -0.040882    -0.082535   0.050748     0.000000   0.000000   )
- (  0.851826   0.000000     0.488446  -0.081175     0.000000   0.000000   )
-     freq (    5) =      37.255860 [THz] =    1242.721727 [cm-1]
- (  0.379557  -0.076415    -0.665206   0.074007     0.000000   0.000000   )
- ( -0.323082   0.000000     0.518292  -0.170621     0.000000   0.000000   )
-     freq (    6) =      38.454422 [THz] =    1282.701459 [cm-1]
- (  0.859200   0.002841     0.494941   0.045575     0.000000   0.000000   )
- (  0.104433   0.000000     0.058782  -0.019036     0.000000   0.000000   )
+     freq (    1) =       9.153101 [THz] =     305.314584 [cm-1]
+ (  0.000000   0.000000     0.000000  -0.000000    -0.316015  -0.033214   )
+ ( -0.000000   0.000000     0.000000  -0.000000    -0.948173   0.000000   )
+     freq (    2) =      16.562414 [THz] =     552.462650 [cm-1]
+ ( -0.018240  -0.363118     0.002225   0.629385    -0.000000  -0.000000   )
+ ( -0.031895  -0.341995     0.076449   0.589797     0.000000   0.000000   )
+     freq (    3) =      19.120051 [THz] =     637.776255 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.962833   0.101198   )
+ (  0.000000  -0.000000     0.000000   0.000000    -0.250422   0.000000   )
+     freq (    4) =      34.397795 [THz] =    1147.386945 [cm-1]
+ (  0.006908  -0.142474    -0.069863  -0.068704    -0.000000  -0.000000   )
+ (  0.206119   0.826155     0.197692   0.453822     0.000000   0.000000   )
+     freq (    5) =      37.221568 [THz] =    1241.577852 [cm-1]
+ (  0.032227   0.385256     0.002705  -0.668327    -0.000000  -0.000000   )
+ (  0.037696  -0.321672     0.110606   0.535484     0.000000   0.000000   )
+     freq (    6) =      38.398555 [THz] =    1280.837916 [cm-1]
+ (  0.336368   0.790439     0.153319   0.472696     0.000000  -0.000000   )
+ (  0.041792   0.097213     0.041157   0.047155     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4750      0.3320      0.0000
  **************************************************************************
-     freq (    1) =       9.101275 [THz] =     303.585860 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000     0.323540   0.051244   )
- (  0.000000   0.000000    -0.000000   0.000000     0.944826   0.000000   )
-     freq (    2) =      16.905471 [THz] =     563.905808 [cm-1]
- (  0.361972   0.030556    -0.620737  -0.097663     0.000000   0.000000   )
- (  0.344054   0.007629    -0.595298   0.019488    -0.000000   0.000000   )
-     freq (    3) =      18.817649 [THz] =     627.689214 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.954117   0.151117   )
- ( -0.000000  -0.000000     0.000000  -0.000000    -0.258505   0.000000   )
-     freq (    4) =      34.332134 [THz] =    1145.196731 [cm-1]
- ( -0.124532  -0.087919    -0.104122   0.051504     0.000000   0.000000   )
- (  0.828401   0.175761     0.495848  -0.016232    -0.000000   0.000000   )
-     freq (    5) =      37.275299 [THz] =    1243.370124 [cm-1]
- ( -0.382103  -0.057264     0.641882   0.179930    -0.000000  -0.000000   )
- (  0.301695   0.136925    -0.544283   0.017818     0.000000   0.000000   )
-     freq (    6) =      38.376461 [THz] =    1280.100937 [cm-1]
- (  0.788607   0.338320     0.427958   0.253744     0.000000   0.000000   )
- (  0.100563   0.041145     0.065528  -0.002145    -0.000000   0.000000   )
+     freq (    1) =       9.148915 [THz] =     305.174939 [cm-1]
+ (  0.000000   0.000000     0.000000  -0.000000    -0.311362  -0.049315   )
+ ( -0.000000   0.000000     0.000000  -0.000000    -0.949011   0.000000   )
+     freq (    2) =      16.838224 [THz] =     561.662680 [cm-1]
+ ( -0.037748  -0.361904     0.020169   0.629099    -0.000000   0.000000   )
+ ( -0.056703  -0.338786     0.130247   0.580063     0.000000   0.000000   )
+     freq (    3) =      19.097118 [THz] =     637.011278 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.956742   0.151533   )
+ (  0.000000  -0.000000     0.000000   0.000000    -0.248358   0.000000   )
+     freq (    4) =      34.323580 [THz] =    1144.911398 [cm-1]
+ (  0.010664  -0.153968    -0.098782  -0.063357    -0.000000   0.000000   )
+ (  0.277711   0.799546     0.271153   0.415316     0.000000   0.000000   )
+     freq (    5) =      37.241260 [THz] =    1242.234714 [cm-1]
+ ( -0.056542  -0.381595     0.015534   0.665424     0.000000  -0.000000   )
+ ( -0.043672   0.329343    -0.176826  -0.516252     0.000000   0.000000   )
+     freq (    6) =      38.320656 [THz] =    1278.239504 [cm-1]
+ ( -0.102138  -0.851825     0.005345  -0.497395     0.000000  -0.000000   )
+ ( -0.015027  -0.109071    -0.035006  -0.056422     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4667      0.3464      0.0000
  **************************************************************************
-     freq (    1) =       9.095664 [THz] =     303.398690 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000     0.316970   0.067374   )
- (  0.000000   0.000000    -0.000000  -0.000000     0.946040   0.000000   )
-     freq (    2) =      17.277274 [THz] =     576.307830 [cm-1]
- (  0.357196   0.068471    -0.602386  -0.178917     0.000000   0.000000   )
- (  0.342067   0.038122    -0.594922  -0.021152    -0.000000   0.000000   )
-     freq (    3) =      18.785739 [THz] =     626.624810 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.945656   0.201005   )
- ( -0.000000  -0.000000     0.000000   0.000000    -0.255601   0.000000   )
-     freq (    4) =      34.231189 [THz] =    1141.829554 [cm-1]
- ( -0.111356  -0.123840    -0.126630   0.048454     0.000000   0.000000   )
- (  0.789812   0.287611     0.497037   0.017672    -0.000000   0.000000   )
-     freq (    5) =      37.300102 [THz] =    1244.197477 [cm-1]
- ( -0.369745  -0.108065     0.601922   0.279093    -0.000000  -0.000000   )
- (  0.278172   0.197324    -0.542879  -0.019302     0.000000   0.000000   )
-     freq (    6) =      38.269134 [THz] =    1276.520905 [cm-1]
- (  0.727824   0.451857     0.373743   0.329185     0.000000   0.000000   )
- (  0.100082   0.055968     0.069970   0.002488    -0.000000   0.000000   )
+     freq (    1) =       9.143391 [THz] =     304.990695 [cm-1]
+ (  0.000000   0.000000     0.000000  -0.000000    -0.304893  -0.064807   )
+ (  0.000000   0.000000     0.000000  -0.000000    -0.950179   0.000000   )
+     freq (    2) =      17.211567 [THz] =     574.116080 [cm-1]
+ ( -0.336298  -0.140102     0.554167   0.298517     0.000000   0.000000   )
+ ( -0.326473  -0.106931     0.577022   0.141738     0.000000   0.000000   )
+     freq (    3) =      19.065407 [THz] =     635.953519 [cm-1]
+ (  0.000000   0.000000     0.000000  -0.000000    -0.948224  -0.201551   )
+ (  0.000000   0.000000     0.000000  -0.000000     0.245456   0.000000   )
+     freq (    4) =      34.222164 [THz] =    1141.528503 [cm-1]
+ ( -0.134982  -0.100937    -0.116185   0.072305     0.000000   0.000000   )
+ (  0.829850   0.130220     0.490830  -0.079641     0.000000   0.000000   )
+     freq (    5) =      37.266389 [THz] =    1243.072934 [cm-1]
+ ( -0.375238  -0.084138     0.617890   0.238783    -0.000000  -0.000000   )
+ (  0.290837   0.180089    -0.544078   0.016547     0.000000   0.000000   )
+     freq (    6) =      38.213405 [THz] =    1274.662000 [cm-1]
+ ( -0.301086   0.801807    -0.249832   0.430705    -0.000000   0.000000   )
+ ( -0.035706   0.110595     0.011128   0.070007     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4583      0.3608      0.0000
  **************************************************************************
-     freq (    1) =       9.089542 [THz] =     303.194487 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.308518  -0.082667   )
- (  0.000000   0.000000     0.000000   0.000000    -0.947619   0.000000   )
-     freq (    2) =      17.735196 [THz] =     591.582446 [cm-1]
- ( -0.363371   0.026484     0.627370   0.035843     0.000000  -0.000000   )
- ( -0.339665   0.056119     0.574592  -0.153962     0.000000   0.000000   )
-     freq (    3) =      18.744792 [THz] =     625.258955 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.934809  -0.250481   )
- (  0.000000   0.000000     0.000000   0.000000     0.251775   0.000000   )
-     freq (    4) =      34.105187 [THz] =    1137.626572 [cm-1]
- ( -0.142934  -0.112720    -0.126596   0.086312     0.000000  -0.000000   )
- (  0.827598   0.098300     0.481808  -0.129100     0.000000   0.000000   )
-     freq (    5) =      37.328324 [THz] =    1245.138867 [cm-1]
- ( -0.382716  -0.025489     0.644618   0.143854    -0.000000   0.000000   )
- (  0.320244   0.143748    -0.523237   0.140201     0.000000   0.000000   )
-     freq (    6) =      38.134345 [THz] =    1272.024839 [cm-1]
- ( -0.820448  -0.240687    -0.442341  -0.229343    -0.000000   0.000000   )
- ( -0.120756  -0.022862    -0.072064   0.019309     0.000000   0.000000   )
+     freq (    1) =       9.136879 [THz] =     304.773480 [cm-1]
+ (  0.000000   0.000000     0.000000  -0.000000    -0.296637  -0.079484   )
+ (  0.000000   0.000000     0.000000  -0.000000    -0.951677   0.000000   )
+     freq (    2) =      17.671217 [THz] =     589.448350 [cm-1]
+ ( -0.091006  -0.353429     0.076687   0.624777    -0.000000  -0.000000   )
+ ( -0.115485  -0.323628     0.253471   0.536898     0.000000   0.000000   )
+     freq (    3) =      19.025282 [THz] =     634.615092 [cm-1]
+ (  0.000000   0.000000     0.000000  -0.000000    -0.937290  -0.251146   )
+ (  0.000000   0.000000     0.000000  -0.000000     0.241687   0.000000   )
+     freq (    4) =      34.095638 [THz] =    1137.308072 [cm-1]
+ ( -0.154679   0.099925     0.040204   0.149198    -0.000000   0.000000   )
+ (  0.362894  -0.749536     0.033734  -0.497573     0.000000   0.000000   )
+     freq (    5) =      37.294973 [THz] =    1244.026380 [cm-1]
+ ( -0.035589  -0.381186    -0.037210   0.658358     0.000000   0.000000   )
+ ( -0.091196   0.340104    -0.223795  -0.494510     0.000000   0.000000   )
+     freq (    6) =      38.078697 [THz] =    1270.168602 [cm-1]
+ (  0.188491   0.833755     0.015051   0.497860     0.000000  -0.000000   )
+ (  0.039555   0.118178     0.052230   0.054540     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4500      0.3753      0.0000
  **************************************************************************
-     freq (    1) =       9.083624 [THz] =     302.997065 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000     0.298188   0.096887   )
- (  0.000000  -0.000000    -0.000000   0.000000     0.949577   0.000000   )
-     freq (    2) =      18.266750 [THz] =     609.313188 [cm-1]
- (  0.364244   0.026675    -0.610738  -0.147664     0.000000   0.000000   )
- (  0.344310  -0.008820    -0.587706   0.088228    -0.000000   0.000000   )
-     freq (    3) =      18.695074 [THz] =     623.600545 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.921599   0.299446   )
- ( -0.000000   0.000000     0.000000  -0.000000    -0.246956   0.000000   )
-     freq (    4) =      33.956373 [THz] =    1132.662670 [cm-1]
- ( -0.125548  -0.153224    -0.155056   0.065123     0.000000   0.000000   )
- (  0.790854   0.237833     0.494916  -0.074298    -0.000000   0.000000   )
-     freq (    5) =      37.357681 [THz] =    1246.118098 [cm-1]
- ( -0.365569  -0.108542     0.607300   0.254738    -0.000000  -0.000000   )
- (  0.294123   0.206967    -0.533952   0.080159     0.000000   0.000000   )
-     freq (    6) =      37.974840 [THz] =    1266.704321 [cm-1]
- (  0.806882   0.277535     0.429796   0.250364     0.000000   0.000000   )
- (  0.133563   0.018715     0.078616  -0.011802    -0.000000   0.000000   )
+     freq (    1) =       9.129852 [THz] =     304.539084 [cm-1]
+ ( -0.000000  -0.000000     0.000000   0.000000     0.286611   0.093126   )
+ ( -0.000000  -0.000000     0.000000  -0.000000     0.953510   0.000000   )
+     freq (    2) =      18.204580 [THz] =     607.239433 [cm-1]
+ ( -0.361583  -0.055745     0.598033   0.196296     0.000000   0.000000   )
+ ( -0.343246  -0.018741     0.591713  -0.041000    -0.000000   0.000000   )
+     freq (    3) =      18.977185 [THz] =     633.010740 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000     0.923962   0.300213   )
+ (  0.000000   0.000000    -0.000000   0.000000    -0.236995   0.000000   )
+     freq (    4) =      33.946287 [THz] =    1132.326243 [cm-1]
+ (  0.114217   0.164554     0.161314  -0.051967     0.000000   0.000000   )
+ ( -0.767646  -0.302480    -0.499182   0.034589    -0.000000   0.000000   )
+     freq (    5) =      37.324651 [THz] =    1245.016358 [cm-1]
+ ( -0.354064  -0.139601     0.584596   0.301050     0.000000   0.000000   )
+ (  0.276937   0.231047    -0.539713   0.037397    -0.000000   0.000000   )
+     freq (    6) =      37.919294 [THz] =    1264.851496 [cm-1]
+ (  0.786177   0.331015     0.412640   0.277186     0.000000   0.000000   )
+ (  0.134224   0.027347     0.080348  -0.005567     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4417      0.3897      0.0000
  **************************************************************************
-     freq (    1) =       9.078703 [THz] =     302.832919 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.285985  -0.109779   )
- (  0.000000   0.000000     0.000000   0.000000    -0.951925   0.000000   )
-     freq (    2) =      18.637086 [THz] =     621.666273 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.906050  -0.347800   )
- (  0.000000   0.000000     0.000000   0.000000     0.241057   0.000000   )
-     freq (    3) =      18.858912 [THz] =     629.065603 [cm-1]
- ( -0.344239  -0.125583     0.534600   0.329861     0.000000   0.000000   )
- ( -0.334021  -0.085071     0.590764   0.057561     0.000000   0.000000   )
-     freq (    4) =      33.787104 [THz] =    1127.016474 [cm-1]
- ( -0.074167  -0.200866    -0.179898   0.008606     0.000000   0.000000   )
- (  0.677534   0.458573     0.499999   0.048717     0.000000   0.000000   )
-     freq (    5) =      37.384457 [THz] =    1247.011249 [cm-1]
- (  0.283967   0.254374    -0.519052  -0.407042     0.000000   0.000000   )
- ( -0.225377  -0.284536     0.533944   0.052025     0.000000   0.000000   )
-     freq (    6) =      37.795447 [THz] =    1260.720416 [cm-1]
- ( -0.810488  -0.258598    -0.446021  -0.210839    -0.000000  -0.000000   )
- ( -0.156369   0.010194    -0.090639  -0.008831     0.000000   0.000000   )
+     freq (    1) =       9.122934 [THz] =     304.308319 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000     0.274819   0.105493   )
+ (  0.000000  -0.000000    -0.000000   0.000000     0.955691   0.000000   )
+     freq (    2) =      18.798557 [THz] =     627.052370 [cm-1]
+ (  0.365960  -0.028675    -0.624384  -0.078402     0.000000   0.000000   )
+ (  0.338554  -0.061001    -0.560236   0.192470    -0.000000   0.000000   )
+     freq (    3) =      18.921646 [THz] =     631.158189 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000     0.908265   0.348650   )
+ ( -0.000000   0.000000     0.000000  -0.000000    -0.231296   0.000000   )
+     freq (    4) =      33.776494 [THz] =    1126.662567 [cm-1]
+ ( -0.157387  -0.148577    -0.159051   0.087182     0.000000   0.000000   )
+ (  0.809486   0.112694     0.469544  -0.178377    -0.000000   0.000000   )
+     freq (    5) =      37.351436 [THz] =    1245.909785 [cm-1]
+ ( -0.367926  -0.099738     0.649068   0.113245     0.000000  -0.000000   )
+ (  0.332550   0.146239    -0.497260   0.203289     0.000000   0.000000   )
+     freq (    6) =      37.740238 [THz] =    1258.878838 [cm-1]
+ (  0.772285   0.355592     0.419530   0.258264    -0.000000  -0.000000   )
+ (  0.160092   0.006777     0.090574   0.023357     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4333      0.4041      0.0000
  **************************************************************************
-     freq (    1) =       9.075639 [THz] =     302.730718 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.271920  -0.121067   )
- (  0.000000   0.000000     0.000000   0.000000    -0.954674   0.000000   )
-     freq (    2) =      18.571605 [THz] =     619.482062 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.888189  -0.395447   )
- (  0.000000   0.000000     0.000000   0.000000     0.233971   0.000000   )
-     freq (    3) =      19.498759 [THz] =     650.408586 [cm-1]
- ( -0.366423  -0.034832     0.591438   0.210708     0.000000   0.000000   )
- ( -0.345116   0.000000     0.582463  -0.109346     0.000000   0.000000   )
-     freq (    4) =      33.599833 [THz] =    1120.769803 [cm-1]
- (  0.183842   0.137651     0.157947  -0.103662    -0.000000   0.000000   )
- ( -0.810502   0.000000    -0.429822   0.264388     0.000000   0.000000   )
-     freq (    5) =      37.394278 [THz] =    1247.338860 [cm-1]
- (  0.398381   0.169183    -0.633781   0.196842     0.000000  -0.000000   )
- ( -0.335297   0.000000     0.380706  -0.338945     0.000000   0.000000   )
-     freq (    6) =      37.612335 [THz] =    1254.612460 [cm-1]
- (  0.581827   0.589847     0.406923   0.262312     0.000000   0.000000   )
- (  0.222837   0.000000     0.078310   0.152887     0.000000   0.000000   )
+     freq (    1) =       9.116924 [THz] =     304.107865 [cm-1]
+ ( -0.000000  -0.000000     0.000000   0.000000     0.261253   0.116317   )
+ ( -0.000000  -0.000000     0.000000  -0.000000     0.958237   0.000000   )
+     freq (    2) =      18.859319 [THz] =     629.079181 [cm-1]
+ ( -0.000000  -0.000000     0.000000   0.000000     0.890232   0.396357   )
+ ( -0.000000  -0.000000     0.000000   0.000000    -0.224471   0.000000   )
+     freq (    3) =      19.440184 [THz] =     648.454747 [cm-1]
+ ( -0.310964  -0.198178     0.431428   0.457707    -0.000000  -0.000000   )
+ ( -0.306600  -0.156914     0.567229   0.167412     0.000000   0.000000   )
+     freq (    4) =      33.588728 [THz] =    1120.399381 [cm-1]
+ (  0.041287   0.228377     0.187220   0.033282     0.000000   0.000000   )
+ ( -0.590566  -0.553762    -0.494655  -0.099377    -0.000000   0.000000   )
+     freq (    5) =      37.358481 [THz] =    1246.144795 [cm-1]
+ (  0.165158   0.416276    -0.612371  -0.250979    -0.000000  -0.000000   )
+ ( -0.250464  -0.212315     0.503624   0.000714     0.000000   0.000000   )
+     freq (    6) =      37.560113 [THz] =    1252.870522 [cm-1]
+ (  0.816583  -0.088192     0.446614  -0.186979    -0.000000  -0.000000   )
+ (  0.136595  -0.191152     0.184088   0.043626     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4250      0.4186      0.0000
  **************************************************************************
-     freq (    1) =       9.075341 [THz] =     302.720789 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.256016   0.130446   )
- ( -0.000000  -0.000000     0.000000  -0.000000     0.957831   0.000000   )
-     freq (    2) =      18.499700 [THz] =     617.083560 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.868042   0.442289   )
- ( -0.000000  -0.000000     0.000000  -0.000000    -0.225573   0.000000   )
-     freq (    3) =      20.173874 [THz] =     672.928008 [cm-1]
- ( -0.365846  -0.057239     0.563817   0.274920    -0.000000  -0.000000   )
- ( -0.344834  -0.025909     0.584866  -0.088088     0.000000   0.000000   )
-     freq (    4) =      33.397173 [THz] =    1114.009772 [cm-1]
- (  0.108549   0.218849     0.194414  -0.010258     0.000000   0.000000   )
- ( -0.721774  -0.352113    -0.501766   0.075572    -0.000000   0.000000   )
-     freq (    5) =      37.300219 [THz] =    1244.201382 [cm-1]
- ( -0.044837  -0.702366     0.574686  -0.193872     0.000000   0.000000   )
- (  0.184497  -0.015033    -0.316672   0.047695    -0.000000   0.000000   )
-     freq (    6) =      37.514907 [THz] =    1251.362585 [cm-1]
- (  0.569212  -0.255955    -0.098663  -0.535206    -0.000000  -0.000000   )
- ( -0.137912  -0.342556     0.417125  -0.062824     0.000000   0.000000   )
+     freq (    1) =       9.112807 [THz] =     303.970519 [cm-1]
+ ( -0.000000  -0.000000     0.000000   0.000000    -0.245905  -0.125295   )
+ ( -0.000000  -0.000000     0.000000   0.000000    -0.961162   0.000000   )
+     freq (    2) =      18.791023 [THz] =     626.801054 [cm-1]
+ ( -0.000000  -0.000000     0.000000   0.000000    -0.869899  -0.443236   )
+ ( -0.000000  -0.000000     0.000000   0.000000     0.216375   0.000000   )
+     freq (    3) =      20.117036 [THz] =     671.032094 [cm-1]
+ (  0.364560   0.068779    -0.555955  -0.293006    -0.000000   0.000000   )
+ (  0.343127   0.036767    -0.586078   0.069656     0.000000   0.000000   )
+     freq (    4) =      33.385607 [THz] =    1113.623993 [cm-1]
+ ( -0.216138  -0.119151    -0.155795   0.118700    -0.000000   0.000000   )
+ (  0.793263  -0.118669     0.369346  -0.347794     0.000000   0.000000   )
+     freq (    5) =      37.250376 [THz] =    1242.538788 [cm-1]
+ (  0.645386   0.321937    -0.078191   0.593150    -0.000000   0.000000   )
+ ( -0.057508   0.164875     0.110618  -0.281365     0.000000   0.000000   )
+     freq (    6) =      37.476772 [THz] =    1250.090559 [cm-1]
+ (  0.495133   0.340899     0.376886  -0.403173    -0.000000  -0.000000   )
+ (  0.209091  -0.314323     0.289889   0.327850     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4167      0.4330      0.0000
  **************************************************************************
-     freq (    1) =       9.078735 [THz] =     302.834009 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.238306  -0.137586   )
- (  0.000000   0.000000     0.000000   0.000000    -0.961395   0.000000   )
-     freq (    2) =      18.422718 [THz] =     614.515733 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.845636  -0.488228   )
- (  0.000000   0.000000     0.000000   0.000000     0.215717   0.000000   )
-     freq (    3) =      20.872375 [THz] =     696.227476 [cm-1]
- (  0.372744   0.020465    -0.573876  -0.250906     0.000000   0.000000   )
- (  0.346877   0.000000    -0.568502   0.157597     0.000000   0.000000   )
-     freq (    4) =      33.182004 [THz] =    1106.832523 [cm-1]
- (  0.202669   0.158874     0.180147  -0.080832     0.000000  -0.000000   )
- ( -0.795954   0.000000    -0.405171   0.311435     0.000000   0.000000   )
-     freq (    5) =      37.087778 [THz] =    1237.115127 [cm-1]
- (  0.526680  -0.575897     0.562918   0.086763     0.000000   0.000000   )
- (  0.139898   0.000000    -0.169647  -0.134891     0.000000   0.000000   )
-     freq (    6) =      37.520656 [THz] =    1251.554365 [cm-1]
- ( -0.161316   0.478445     0.584329   0.037836     0.000000  -0.000000   )
- (  0.404072   0.000000    -0.162128   0.461124     0.000000   0.000000   )
+     freq (    1) =       9.111716 [THz] =     303.934141 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.228782  -0.132087   )
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.964475   0.000000   )
+     freq (    2) =      18.717798 [THz] =     624.358542 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.847297  -0.489187   )
+ (  0.000000  -0.000000    -0.000000   0.000000     0.206840   0.000000   )
+     freq (    3) =      20.817234 [THz] =     694.388194 [cm-1]
+ ( -0.323371  -0.187960     0.397934   0.485229    -0.000000  -0.000000   )
+ ( -0.308258  -0.157447     0.576768   0.117600     0.000000   0.000000   )
+     freq (    4) =      33.170016 [THz] =    1106.432646 [cm-1]
+ ( -0.024782  -0.258952    -0.183078  -0.076914    -0.000000  -0.000000   )
+ (  0.545286   0.578381     0.504704   0.079426     0.000000   0.000000   )
+     freq (    5) =      37.033420 [THz] =    1235.301934 [cm-1]
+ (  0.439350   0.649086    -0.203412   0.528908    -0.000000   0.000000   )
+ ( -0.025200   0.137711     0.168597  -0.128509     0.000000   0.000000   )
+     freq (    6) =      37.486905 [THz] =    1250.428544 [cm-1]
+ (  0.484330   0.112735    -0.037813  -0.585891    -0.000000  -0.000000   )
+ ( -0.047831  -0.403594     0.480420   0.109717     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4083      0.4474      0.0000
  **************************************************************************
-     freq (    1) =       9.086695 [THz] =     303.099532 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000     0.218845   0.142120   )
- (  0.000000  -0.000000    -0.000000   0.000000     0.965354   0.000000   )
-     freq (    2) =      18.342255 [THz] =     611.831756 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000     0.820992   0.533159   )
- (  0.000000  -0.000000    -0.000000   0.000000    -0.204238   0.000000   )
-     freq (    3) =      21.582702 [THz] =     719.921456 [cm-1]
- (  0.375955   0.032974    -0.544459  -0.306640    -0.000000  -0.000000   )
- (  0.347630   0.024717    -0.569025   0.147849     0.000000   0.000000   )
-     freq (    4) =      32.957703 [THz] =    1099.350639 [cm-1]
- ( -0.116219  -0.242302    -0.195648  -0.025195     0.000000   0.000000   )
- (  0.708829   0.346896     0.499266  -0.129724    -0.000000   0.000000   )
-     freq (    5) =      36.846503 [THz] =    1229.067031 [cm-1]
- (  0.172073   0.772496    -0.368474   0.427336     0.000000   0.000000   )
- ( -0.043701   0.132122     0.183347  -0.047639    -0.000000   0.000000   )
-     freq (    6) =      37.543485 [THz] =    1252.315876 [cm-1]
- ( -0.471706   0.062938     0.298522   0.512543    -0.000000  -0.000000   )
- (  0.229160   0.345574    -0.483719   0.125684     0.000000   0.000000   )
+     freq (    1) =       9.114848 [THz] =     304.038614 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000     0.209924   0.136326   )
+ (  0.000000   0.000000    -0.000000   0.000000     0.968167   0.000000   )
+     freq (    2) =      18.640955 [THz] =     621.795333 [cm-1]
+ ( -0.000000  -0.000000     0.000000   0.000000    -0.822455  -0.534109   )
+ ( -0.000000  -0.000000     0.000000  -0.000000     0.195691   0.000000   )
+     freq (    3) =      21.529226 [THz] =     718.137682 [cm-1]
+ ( -0.377938   0.012869     0.578747   0.238899     0.000000   0.000000   )
+ ( -0.347311   0.017347     0.545609  -0.215317    -0.000000   0.000000   )
+     freq (    4) =      32.945341 [THz] =    1098.938275 [cm-1]
+ ( -0.111292  -0.247582    -0.195731  -0.032136     0.000000   0.000000   )
+ (  0.697405   0.366941     0.502326  -0.116718    -0.000000   0.000000   )
+     freq (    5) =      36.790951 [THz] =    1227.214015 [cm-1]
+ ( -0.247530  -0.752858     0.319554  -0.463235    -0.000000  -0.000000   )
+ (  0.026933  -0.138208    -0.177278   0.063075     0.000000   0.000000   )
+     freq (    6) =      37.510655 [THz] =    1251.220767 [cm-1]
+ (  0.458432  -0.112462    -0.359544  -0.471797     0.000000   0.000000   )
+ ( -0.269309  -0.317551     0.467689  -0.182290    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4000      0.4619      0.0000
  **************************************************************************
-     freq (    1) =       9.099927 [THz] =     303.540890 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.197719  -0.143652   )
- (  0.000000   0.000000     0.000000   0.000000    -0.969676   0.000000   )
-     freq (    2) =      18.260108 [THz] =     609.091630 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.794130  -0.576969   )
- (  0.000000   0.000000     0.000000   0.000000     0.190954   0.000000   )
-     freq (    3) =      22.293059 [THz] =     743.616419 [cm-1]
- (  0.334115   0.187218    -0.328416  -0.529058    -0.000000  -0.000000   )
- (  0.299533   0.182886    -0.577937  -0.091536     0.000000   0.000000   )
-     freq (    4) =      32.728444 [THz] =    1091.703376 [cm-1]
- ( -0.005834   0.277016     0.148166   0.125365    -0.000000  -0.000000   )
- ( -0.471263  -0.624952    -0.515972  -0.081722     0.000000   0.000000   )
-     freq (    5) =      36.595609 [THz] =    1220.698108 [cm-1]
- ( -0.143263   0.777667    -0.513181   0.242845     0.000000   0.000000   )
- ( -0.077411   0.119212     0.177173   0.028061     0.000000   0.000000   )
-     freq (    6) =      37.567908 [THz] =    1253.130531 [cm-1]
- ( -0.437887  -0.165526     0.038060   0.591622    -0.000000  -0.000000   )
- (  0.061549   0.417627    -0.495019  -0.078403     0.000000   0.000000   )
+     freq (    1) =       9.123299 [THz] =     304.320491 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000    -0.189418  -0.137621   )
+ ( -0.000000  -0.000000     0.000000   0.000000    -0.972204   0.000000   )
+     freq (    2) =      18.562098 [THz] =     619.164950 [cm-1]
+ ( -0.000000  -0.000000     0.000000  -0.000000     0.795392   0.577886   )
+ (  0.000000   0.000000     0.000000  -0.000000    -0.182751   0.000000   )
+     freq (    3) =      22.241204 [THz] =     741.886722 [cm-1]
+ (  0.104021   0.369425     0.142328  -0.607539    -0.000000   0.000000   )
+ (  0.081986   0.340429    -0.343102  -0.472240     0.000000   0.000000   )
+     freq (    4) =      32.715784 [THz] =    1091.281100 [cm-1]
+ ( -0.201756   0.193964     0.014354   0.194620     0.000000   0.000000   )
+ (  0.110990  -0.773644    -0.306971  -0.422510     0.000000   0.000000   )
+     freq (    5) =      36.539381 [THz] =    1218.822572 [cm-1]
+ ( -0.647509   0.454504    -0.536226  -0.183436    -0.000000  -0.000000   )
+ ( -0.140152   0.033772     0.105456   0.145147     0.000000   0.000000   )
+     freq (    6) =      37.535398 [THz] =    1252.046105 [cm-1]
+ ( -0.188932  -0.425458    -0.389663   0.446139     0.000000   0.000000   )
+ ( -0.253012   0.339900    -0.295572  -0.406820     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3917      0.4763      0.0000
  **************************************************************************
-     freq (    1) =       9.118801 [THz] =     304.170477 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000    -0.175054  -0.141756   )
- (  0.000000   0.000000    -0.000000   0.000000    -0.974300   0.000000   )
-     freq (    2) =      18.178244 [THz] =     606.360965 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000    -0.765061  -0.619534   )
- (  0.000000   0.000000    -0.000000   0.000000     0.175671   0.000000   )
-     freq (    3) =      22.990631 [THz] =     766.884902 [cm-1]
- ( -0.376649  -0.103666     0.401924   0.471499    -0.000000  -0.000000   )
- ( -0.329522  -0.130953     0.578712  -0.053787     0.000000   0.000000   )
-     freq (    4) =      32.499661 [THz] =    1084.072015 [cm-1]
- (  0.047746   0.277269     0.151436   0.111032     0.000000   0.000000   )
- ( -0.573520  -0.523656    -0.529170   0.049182     0.000000   0.000000   )
-     freq (    5) =      36.342326 [THz] =    1212.249517 [cm-1]
- (  0.049375   0.784573    -0.460128   0.345584    -0.000000  -0.000000   )
- ( -0.034621   0.139566     0.172988  -0.016078     0.000000   0.000000   )
-     freq (    6) =      37.590728 [THz] =    1253.891726 [cm-1]
- ( -0.461142  -0.080143     0.142078   0.572277     0.000000   0.000000   )
- (  0.151756   0.400889    -0.497352   0.046225     0.000000   0.000000   )
+     freq (    1) =       9.137840 [THz] =     304.805539 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.167417   0.135572   )
+ (  0.000000  -0.000000    -0.000000  -0.000000     0.976520   0.000000   )
+     freq (    2) =      18.483125 [THz] =     616.530672 [cm-1]
+ (  0.000000   0.000000     0.000000   0.000000    -0.766119  -0.620391   )
+ ( -0.000000   0.000000     0.000000   0.000000     0.167857   0.000000   )
+     freq (    3) =      22.940322 [THz] =     765.206769 [cm-1]
+ ( -0.281347  -0.272239     0.126666   0.607823     0.000000   0.000000   )
+ ( -0.225552  -0.272547     0.532262   0.229736     0.000000   0.000000   )
+     freq (    4) =      32.486836 [THz] =    1083.644216 [cm-1]
+ (  0.145658  -0.244024    -0.040730  -0.184390     0.000000   0.000000   )
+ (  0.090876   0.770097     0.433142   0.307665     0.000000   0.000000   )
+     freq (    5) =      36.285580 [THz] =    1210.356653 [cm-1]
+ (  0.778773   0.107341     0.248571   0.518143     0.000000   0.000000   )
+ (  0.132680   0.060837     0.019920  -0.173290     0.000000   0.000000   )
+     freq (    6) =      37.558371 [THz] =    1252.812405 [cm-1]
+ ( -0.314982  -0.343456    -0.233237   0.540736    -0.000000  -0.000000   )
+ ( -0.123721   0.412024    -0.424526  -0.265962     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3833      0.4907      0.0000
  **************************************************************************
-     freq (    1) =       9.143159 [THz] =     304.982960 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.151032  -0.135990   )
- (  0.000000   0.000000     0.000000   0.000000    -0.979130   0.000000   )
-     freq (    2) =      18.098781 [THz] =     603.710345 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.733788  -0.660705   )
- (  0.000000   0.000000     0.000000   0.000000     0.158191   0.000000   )
-     freq (    3) =      23.660570 [THz] =     789.231662 [cm-1]
- ( -0.366637  -0.162669     0.267948   0.553640     0.000000   0.000000   )
- ( -0.292860  -0.209326     0.574727   0.030120     0.000000   0.000000   )
-     freq (    4) =      32.278579 [THz] =    1076.697485 [cm-1]
- (  0.009822  -0.279692    -0.099302  -0.147819     0.000000   0.000000   )
- (  0.442384   0.631182     0.543195   0.028468     0.000000   0.000000   )
-     freq (    5) =      36.092341 [THz] =    1203.910909 [cm-1]
- (  0.074044  -0.776038     0.533199  -0.243744    -0.000000  -0.000000   )
- (  0.047831  -0.134335    -0.167809  -0.008795     0.000000   0.000000   )
-     freq (    6) =      37.610612 [THz] =    1254.554961 [cm-1]
- (  0.440593   0.168930    -0.010522  -0.584782     0.000000   0.000000   )
- ( -0.077884  -0.427626     0.495636   0.025975     0.000000   0.000000   )
+     freq (    1) =       9.158660 [THz] =     305.500020 [cm-1]
+ ( -0.000000   0.000000    -0.000000  -0.000000     0.144141   0.129785   )
+ (  0.000000  -0.000000    -0.000000   0.000000     0.981009   0.000000   )
+     freq (    2) =      18.406194 [THz] =     613.964533 [cm-1]
+ (  0.000000  -0.000000     0.000000   0.000000    -0.734640  -0.661473   )
+ ( -0.000000   0.000000     0.000000  -0.000000     0.150860   0.000000   )
+     freq (    3) =      23.611675 [THz] =     787.600691 [cm-1]
+ (  0.051211  -0.398720    -0.455002   0.415868    -0.000000   0.000000   )
+ (  0.116939  -0.339564     0.135184   0.557828     0.000000   0.000000   )
+     freq (    4) =      32.265798 [THz] =    1076.271156 [cm-1]
+ ( -0.217436  -0.180656    -0.178577  -0.014310     0.000000   0.000000   )
+ (  0.768575   0.039727     0.355456  -0.411529     0.000000   0.000000   )
+     freq (    5) =      36.035150 [THz] =    1202.003220 [cm-1]
+ ( -0.270094  -0.731094     0.373334  -0.451213    -0.000000  -0.000000   )
+ ( -0.016908  -0.143823    -0.156409   0.064375     0.000000   0.000000   )
+     freq (    6) =      37.578377 [THz] =    1253.479742 [cm-1]
+ (  0.162572   0.441152     0.430778  -0.394270    -0.000000   0.000000   )
+ (  0.270791  -0.341946     0.308991   0.390138     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3750      0.5052      0.0000
  **************************************************************************
-     freq (    1) =       9.172112 [THz] =     305.948715 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000    -0.125910  -0.125910   )
- (  0.000000   0.000000    -0.000000   0.000000    -0.984019   0.000000   )
-     freq (    2) =      18.023986 [THz] =     601.215449 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000    -0.700309  -0.700309   )
- (  0.000000   0.000000    -0.000000   0.000000     0.138327   0.000000   )
-     freq (    3) =      24.284965 [THz] =     810.059225 [cm-1]
- ( -0.414699  -0.019011     0.392620   0.465195    -0.000000  -0.000000   )
- ( -0.343709  -0.131241     0.538119  -0.179373     0.000000   0.000000   )
-     freq (    4) =      32.074702 [THz] =    1069.896885 [cm-1]
- (  0.073538   0.260103     0.110733   0.121765     0.000000   0.000000   )
- ( -0.598778  -0.476041    -0.532193   0.177398     0.000000   0.000000   )
-     freq (    5) =      35.851340 [THz] =    1195.871975 [cm-1]
- (  0.199478   0.745571    -0.451844   0.394694    -0.000000  -0.000000   )
- (  0.007642   0.137128     0.151565  -0.050522     0.000000   0.000000   )
-     freq (    6) =      37.626824 [THz] =    1255.095762 [cm-1]
- ( -0.477866  -0.016474     0.174017   0.552150     0.000000   0.000000   )
- (  0.217375   0.382975    -0.466979   0.155660     0.000000   0.000000   )
+     freq (    1) =       9.185105 [THz] =     306.382120 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000     0.119890   0.119890   )
+ (  0.000000  -0.000000    -0.000000   0.000000     0.985522   0.000000   )
+     freq (    2) =      18.333680 [THz] =     611.545729 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000    -0.700954  -0.700954   )
+ ( -0.000000  -0.000000     0.000000   0.000000     0.131633   0.000000   )
+     freq (    3) =      24.237280 [THz] =     808.468632 [cm-1]
+ ( -0.037225  -0.414411    -0.408900   0.452784     0.000000  -0.000000   )
+ (  0.083807  -0.357348     0.249828   0.507475    -0.000000   0.000000   )
+     freq (    4) =      32.062261 [THz] =    1069.481916 [cm-1]
+ ( -0.270116  -0.039830    -0.158235   0.049192    -0.000000   0.000000   )
+ (  0.680218  -0.347474     0.057322  -0.557918     0.000000   0.000000   )
+     freq (    5) =      35.793737 [THz] =    1193.950561 [cm-1]
+ ( -0.677525  -0.369091     0.024658  -0.598915     0.000000  -0.000000   )
+ ( -0.107040  -0.089505    -0.069180   0.145497    -0.000000   0.000000   )
+     freq (    6) =      37.594745 [THz] =    1254.025709 [cm-1]
+ ( -0.021620   0.476145     0.552602  -0.169174     0.000000  -0.000000   )
+ (  0.386446  -0.214244     0.151977   0.469565    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3667      0.5196      0.0000
  **************************************************************************
-     freq (    1) =       9.203890 [THz] =     307.008727 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.100039  -0.111105   )
- (  0.000000   0.000000     0.000000   0.000000    -0.988761   0.000000   )
-     freq (    2) =      17.956305 [THz] =     598.957865 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.664620  -0.738135   )
- (  0.000000   0.000000     0.000000   0.000000     0.115921   0.000000   )
-     freq (    3) =      24.842150 [THz] =     828.644943 [cm-1]
- ( -0.411426  -0.136198     0.171878   0.574736    -0.000000  -0.000000   )
- ( -0.270701  -0.265836     0.554547  -0.029063     0.000000   0.000000   )
-     freq (    4) =      31.899791 [THz] =    1064.062479 [cm-1]
- ( -0.014817   0.249187     0.030682   0.143526     0.000000   0.000000   )
- ( -0.383481  -0.654602    -0.582795   0.030543     0.000000   0.000000   )
-     freq (    5) =      35.625752 [THz] =    1188.347164 [cm-1]
- ( -0.021297   0.762771    -0.578473   0.213339    -0.000000  -0.000000   )
- ( -0.025895   0.124015     0.146534  -0.007680     0.000000   0.000000   )
-     freq (    6) =      37.639008 [THz] =    1255.502176 [cm-1]
- (  0.458068   0.163142     0.032076  -0.570969    -0.000000  -0.000000   )
- ( -0.092058  -0.436276     0.486890  -0.025517     0.000000   0.000000   )
+     freq (    1) =       9.215478 [THz] =     307.395252 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000     0.095038   0.105550   )
+ (  0.000000  -0.000000    -0.000000   0.000000     0.989862   0.000000   )
+     freq (    2) =      18.268122 [THz] =     609.358955 [cm-1]
+ ( -0.000000  -0.000000     0.000000   0.000000    -0.665064  -0.738629   )
+ ( -0.000000  -0.000000     0.000000  -0.000000     0.110076   0.000000   )
+     freq (    3) =      24.795408 [THz] =     827.085773 [cm-1]
+ ( -0.300773  -0.313400    -0.116963   0.589748     0.000000   0.000000   )
+ ( -0.114455  -0.360782     0.502461   0.232600    -0.000000   0.000000   )
+     freq (    4) =      31.888049 [THz] =    1063.670832 [cm-1]
+ ( -0.084163   0.237710    -0.012730   0.147409    -0.000000  -0.000000   )
+ ( -0.183089  -0.735192    -0.568004  -0.133646     0.000000   0.000000   )
+     freq (    5) =      35.567723 [THz] =    1186.411533 [cm-1]
+ (  0.748022   0.149426     0.113196   0.605626     0.000000  -0.000000   )
+ (  0.120126   0.046353     0.017965  -0.147094     0.000000   0.000000   )
+     freq (    6) =      37.607135 [THz] =    1254.439009 [cm-1]
+ (  0.352441   0.332995     0.258109  -0.509115     0.000000   0.000000   )
+ (  0.091729  -0.437840     0.457336   0.172646    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3583      0.5340      0.0000
  **************************************************************************
-     freq (    1) =       9.235777 [THz] =     308.072368 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.073878  -0.091232   )
- (  0.000000   0.000000     0.000000   0.000000    -0.993085   0.000000   )
-     freq (    2) =      17.898394 [THz] =     597.026148 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.626717  -0.773931   )
- (  0.000000   0.000000     0.000000   0.000000     0.090863   0.000000   )
-     freq (    3) =      25.307233 [THz] =     844.158414 [cm-1]
- (  0.220836   0.398788     0.333731  -0.483883     0.000000   0.000000   )
- ( -0.041420   0.393256    -0.418733  -0.339083     0.000000   0.000000   )
-     freq (    4) =      31.766463 [THz] =    1059.615162 [cm-1]
- ( -0.162055   0.140215    -0.089791   0.085214     0.000000   0.000000   )
- (  0.233344  -0.713870    -0.475709  -0.385222     0.000000   0.000000   )
-     freq (    5) =      35.423743 [THz] =    1181.608886 [cm-1]
- (  0.530588  -0.534666     0.563347   0.295495     0.000000   0.000000   )
- (  0.088284  -0.064052    -0.098409  -0.079690     0.000000   0.000000   )
-     freq (    6) =      37.647224 [THz] =    1255.776224 [cm-1]
- ( -0.220190  -0.444243    -0.436582   0.356546     0.000000   0.000000   )
- ( -0.241451   0.381253    -0.374954  -0.303632     0.000000   0.000000   )
+     freq (    1) =       9.246947 [THz] =     308.444945 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.070043   0.086496   )
+ ( -0.000000  -0.000000     0.000000   0.000000     0.993787   0.000000   )
+     freq (    2) =      18.212187 [THz] =     607.493168 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000    -0.626982  -0.774259   )
+ (  0.000000   0.000000    -0.000000  -0.000000     0.086121   0.000000   )
+     freq (    3) =      25.261136 [THz] =     842.620787 [cm-1]
+ (  0.401496  -0.218058    -0.482180  -0.338478     0.000000  -0.000000   )
+ (  0.391914   0.044873    -0.341314   0.414827    -0.000000   0.000000   )
+     freq (    4) =      31.755766 [THz] =    1059.258329 [cm-1]
+ (  0.048089   0.211102     0.031326   0.121042     0.000000   0.000000   )
+ ( -0.517161  -0.543476    -0.564294   0.237152    -0.000000   0.000000   )
+     freq (    5) =      35.365224 [THz] =    1179.656884 [cm-1]
+ ( -0.597486  -0.458349     0.221230  -0.596062     0.000000  -0.000000   )
+ ( -0.076463  -0.080328    -0.067748   0.108655    -0.000000   0.000000   )
+     freq (    6) =      37.615594 [THz] =    1254.721144 [cm-1]
+ (  0.350783  -0.348583    -0.475833  -0.300125    -0.000000   0.000000   )
+ ( -0.439480  -0.108618     0.169279  -0.453159     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3500      0.5485      0.0000
  **************************************************************************
-     freq (    1) =       9.264159 [THz] =     309.019078 [cm-1]
- ( -0.000000  -0.000000    -0.000000   0.000000    -0.048005  -0.066073   )
- ( -0.000000  -0.000000     0.000000   0.000000    -0.996659   0.000000   )
-     freq (    2) =      17.853134 [THz] =     595.516453 [cm-1]
- ( -0.000000  -0.000000    -0.000000   0.000000    -0.586613  -0.807404   )
- ( -0.000000  -0.000000     0.000000   0.000000     0.063122   0.000000   )
-     freq (    3) =      25.655128 [THz] =     855.762942 [cm-1]
- (  0.362590   0.316597     0.229436  -0.523984    -0.000000  -0.000000   )
- (  0.034527   0.414866    -0.493356  -0.156171     0.000000   0.000000   )
-     freq (    4) =      31.683907 [THz] =    1056.861381 [cm-1]
- (  0.083346  -0.137793     0.064055  -0.068753     0.000000   0.000000   )
- ( -0.047416   0.739360     0.615156   0.194726     0.000000   0.000000   )
-     freq (    5) =      35.256620 [THz] =    1176.034252 [cm-1]
- (  0.307173  -0.675111     0.642789   0.143031    -0.000000  -0.000000   )
- (  0.045578  -0.069110    -0.092337  -0.029229     0.000000   0.000000   )
-     freq (    6) =      37.651923 [THz] =    1255.932963 [cm-1]
- (  0.363772   0.352595     0.319004  -0.453238     0.000000   0.000000   )
- (  0.104104  -0.444549     0.454928   0.144006     0.000000   0.000000   )
+     freq (    1) =       9.275598 [THz] =     309.400634 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.045444   0.062548   )
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.997007   0.000000   )
+     freq (    2) =      18.168650 [THz] =     606.040925 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000    -0.586735  -0.807572   )
+ (  0.000000   0.000000     0.000000  -0.000000     0.059747   0.000000   )
+     freq (    3) =      25.609414 [THz] =     854.238091 [cm-1]
+ (  0.079087  -0.475904    -0.567639   0.080191    -0.000000   0.000000   )
+ (  0.334182  -0.246496     0.126088   0.500280    -0.000000   0.000000   )
+     freq (    4) =      31.674446 [THz] =    1056.545807 [cm-1]
+ (  0.120082   0.109860     0.054266   0.078145    -0.000000   0.000000   )
+ ( -0.714295  -0.194564    -0.313314   0.564111    -0.000000   0.000000   )
+     freq (    5) =      35.197531 [THz] =    1174.063242 [cm-1]
+ (  0.622687   0.402773    -0.235416   0.614742    -0.000000   0.000000   )
+ (  0.063038   0.055843     0.043289  -0.087978     0.000000   0.000000   )
+     freq (    6) =      37.620528 [THz] =    1254.885748 [cm-1]
+ (  0.335093   0.378319     0.351533  -0.427053    -0.000000   0.000000   )
+ (  0.138003  -0.436672     0.443961   0.178351    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3417      0.5629      0.0000
  **************************************************************************
-     freq (    1) =       9.284700 [THz] =     309.704253 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.023114  -0.035593   )
- (  0.000000   0.000000     0.000000   0.000000    -0.999099   0.000000   )
-     freq (    2) =      17.823617 [THz] =     594.531877 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.544347  -0.838220   )
- (  0.000000   0.000000     0.000000   0.000000     0.032768   0.000000   )
-     freq (    3) =      25.866810 [THz] =     862.823918 [cm-1]
- ( -0.491910  -0.124585    -0.054744   0.550029     0.000000   0.000000   )
- ( -0.172865  -0.405588     0.481772  -0.102404     0.000000   0.000000   )
-     freq (    4) =      31.650446 [THz] =    1055.745233 [cm-1]
- ( -0.007059   0.088317    -0.028283   0.046064    -0.000000  -0.000000   )
- ( -0.233744  -0.688130    -0.664183   0.141176     0.000000   0.000000   )
-     freq (    5) =      35.140456 [THz] =    1172.159428 [cm-1]
- ( -0.052808  -0.725122     0.671572  -0.123383    -0.000000  -0.000000   )
- (  0.004101  -0.046252    -0.053762   0.011427     0.000000   0.000000   )
-     freq (    6) =      37.653924 [THz] =    1255.999719 [cm-1]
- ( -0.497512  -0.145813    -0.109746   0.532266    -0.000000  -0.000000   )
- (  0.112868   0.447750    -0.461547   0.098105     0.000000   0.000000   )
+     freq (    1) =       9.296654 [THz] =     310.103008 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.021864   0.033667   )
+ (  0.000000  -0.000000    -0.000000   0.000000     0.999194   0.000000   )
+     freq (    2) =      18.140379 [THz] =     605.097927 [cm-1]
+ (  0.000000   0.000000     0.000000   0.000000    -0.544378  -0.838267   )
+ ( -0.000000   0.000000     0.000000  -0.000000     0.030995   0.000000   )
+     freq (    3) =      25.821295 [THz] =     861.305686 [cm-1]
+ ( -0.066655  -0.504160    -0.532331   0.153242    -0.000000   0.000000   )
+ (  0.311954  -0.309903     0.272881   0.408290    -0.000000   0.000000   )
+     freq (    4) =      31.642087 [THz] =    1055.466405 [cm-1]
+ (  0.063057   0.063628     0.015903   0.052503    -0.000000  -0.000000   )
+ ( -0.672664  -0.274448    -0.328321   0.594452    -0.000000   0.000000   )
+     freq (    5) =      35.080809 [THz] =    1170.169839 [cm-1]
+ (  0.615479   0.386987    -0.298220   0.614130     0.000000   0.000000   )
+ (  0.035596   0.031081     0.023103  -0.050682     0.000000   0.000000   )
+     freq (    6) =      37.622704 [THz] =    1254.958315 [cm-1]
+ ( -0.084445   0.510318     0.540511   0.044361     0.000000   0.000000   )
+ (  0.432086  -0.166623     0.153716   0.447475    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3333      0.5774      0.0000
  **************************************************************************
-     freq (    1) =       9.292632 [THz] =     309.968829 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.000000  -0.000000   )
- (  0.000000   0.000000     0.000000   0.000000    -1.000000   0.000000   )
-     freq (    2) =      17.813061 [THz] =     594.179761 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -1.000000  -0.000000   )
- (  0.000000   0.000000     0.000000   0.000000     0.000000   0.000000   )
-     freq (    3) =      25.936128 [THz] =     865.136118 [cm-1]
- (  0.265636  -0.460096    -0.460096  -0.265636    -0.000000  -0.000000   )
- (  0.466636   0.000000     0.000000   0.466636     0.000000   0.000000   )
-     freq (    4) =      31.646638 [THz] =    1055.618201 [cm-1]
- ( -0.000000  -0.000000     0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.707107   0.000000     0.000000   0.707107     0.000000   0.000000   )
-     freq (    5) =      35.096491 [THz] =    1170.692921 [cm-1]
- (  0.199603   0.678350    -0.678350   0.199603     0.000000  -0.000000   )
- ( -0.000000   0.000000    -0.000000   0.000000     0.000000   0.000000   )
-     freq (    6) =      37.654316 [THz] =    1256.012774 [cm-1]
- (  0.265581  -0.460000    -0.460000  -0.265581     0.000000   0.000000   )
- ( -0.466763   0.000000    -0.000000  -0.466763     0.000000   0.000000   )
+     freq (    1) =       9.304858 [THz] =     310.376638 [cm-1]
+ ( -0.000000  -0.000000     0.000000  -0.000000     0.000000   0.000000   )
+ (  0.000000   0.000000     0.000000   0.000000     1.000000   0.000000   )
+     freq (    2) =      18.130305 [THz] =     604.761881 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000     1.000000   0.000121   )
+ ( -0.000000  -0.000000     0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    3) =      25.890680 [THz] =     863.620139 [cm-1]
+ (  0.527955   0.068815     0.068815  -0.527955     0.000000  -0.000000   )
+ (  0.178626   0.429675    -0.429675   0.178626    -0.000000   0.000000   )
+     freq (    4) =      31.638763 [THz] =    1055.355528 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000    -0.000000   0.000000   )
+ (  0.453453   0.542569     0.542568  -0.453453     0.000000   0.000000   )
+     freq (    5) =      35.036571 [THz] =    1168.694198 [cm-1]
+ (  0.612373   0.353553    -0.353554   0.612372     0.000000   0.000000   )
+ ( -0.000000   0.000000     0.000000   0.000000     0.000000   0.000000   )
+     freq (    6) =      37.623160 [THz] =    1254.973531 [cm-1]
+ ( -0.393920  -0.354594    -0.354594   0.393920     0.000000   0.000000   )
+ ( -0.097257   0.457855    -0.457855  -0.097257     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3167      0.5485      0.0000
  **************************************************************************
-     freq (    1) =       9.251605 [THz] =     308.600312 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.092212  -0.000000   )
- (  0.000000   0.000000     0.000000   0.000000    -0.995739   0.000000   )
-     freq (    2) =      17.861334 [THz] =     595.789983 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.997455  -0.000000   )
- (  0.000000   0.000000     0.000000   0.000000     0.071296   0.000000   )
-     freq (    3) =      25.693701 [THz] =     857.049604 [cm-1]
- (  0.250323  -0.507932    -0.479265  -0.097221     0.000000   0.000000   )
- (  0.482433  -0.169489     0.000000   0.422764     0.000000   0.000000   )
-     freq (    4) =      31.584573 [THz] =    1053.547957 [cm-1]
- ( -0.134102  -0.128666     0.136107  -0.052937     0.000000   0.000000   )
- (  0.635933  -0.124673    -0.000000  -0.724003     0.000000   0.000000   )
-     freq (    5) =      35.308688 [THz] =    1177.771058 [cm-1]
- ( -0.338709  -0.548955     0.516124  -0.536672     0.000000   0.000000   )
- ( -0.101277   0.038894     0.000000   0.133244     0.000000   0.000000   )
-     freq (    6) =      37.655572 [THz] =    1256.054683 [cm-1]
- ( -0.307269   0.467013     0.463217   0.190294     0.000000   0.000000   )
- (  0.474820  -0.030288     0.000000   0.458619     0.000000   0.000000   )
+     freq (    1) =       9.262304 [THz] =     308.957221 [cm-1]
+ (  0.000000   0.000000     0.000000   0.000000    -0.087445  -0.000000   )
+ ( -0.000000  -0.000000    -0.000000  -0.000000    -0.996169   0.000000   )
+     freq (    2) =      18.176158 [THz] =     606.291382 [cm-1]
+ (  0.000000   0.000000     0.000000   0.000000    -0.997713  -0.000000   )
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.067598   0.000000   )
+     freq (    3) =      25.647833 [THz] =     855.519626 [cm-1]
+ ( -0.543355   0.163913     0.256535   0.417582     0.000000   0.000000   )
+ ( -0.451627  -0.236481     0.308120  -0.287897     0.000000   0.000000   )
+     freq (    4) =      31.574163 [THz] =    1053.200716 [cm-1]
+ ( -0.171807  -0.075646     0.110388  -0.099013     0.000000   0.000000   )
+ (  0.553472  -0.336772    -0.251079  -0.678220     0.000000   0.000000   )
+     freq (    5) =      35.250463 [THz] =    1175.828876 [cm-1]
+ ( -0.461145  -0.450319     0.370161  -0.645884    -0.000000  -0.000000   )
+ ( -0.090458   0.062999     0.033039   0.130881     0.000000   0.000000   )
+     freq (    6) =      37.624173 [THz] =    1255.007315 [cm-1]
+ (  0.525073  -0.188569    -0.255860  -0.429058     0.000000   0.000000   )
+ ( -0.398932  -0.261575     0.275957  -0.368055     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3000      0.5196      0.0000
  **************************************************************************
-     freq (    1) =       9.107970 [THz] =     303.809167 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000    -0.188557   0.000000   )
- ( -0.000000  -0.000000     0.000000  -0.000000    -0.982062   0.000000   )
-     freq (    2) =      18.018776 [THz] =     601.041687 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000    -0.989197   0.000000   )
- ( -0.000000  -0.000000     0.000000  -0.000000     0.146594   0.000000   )
-     freq (    3) =      25.080659 [THz] =     836.600729 [cm-1]
- ( -0.543734  -0.219384     0.034421   0.453876     0.000000  -0.000000   )
- ( -0.299496  -0.450727     0.395199  -0.000000     0.000000   0.000000   )
-     freq (    4) =      31.279402 [THz] =    1043.368546 [cm-1]
- ( -0.228663   0.212366    -0.159974  -0.236649    -0.000000   0.000000   )
- ( -0.189592  -0.546064    -0.697774   0.000000     0.000000   0.000000   )
-     freq (    5) =      35.936510 [THz] =    1198.712928 [cm-1]
- ( -0.530701   0.190018    -0.601731  -0.470334     0.000000  -0.000000   )
- (  0.063462   0.191314     0.241508  -0.000000     0.000000   0.000000   )
-     freq (    6) =      37.669894 [THz] =    1256.532419 [cm-1]
- (  0.458767   0.373261     0.097162  -0.446512     0.000000  -0.000000   )
- ( -0.041613  -0.479550     0.457926  -0.000000     0.000000   0.000000   )
+     freq (    1) =       9.115793 [THz] =     304.070128 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000     0.179683   0.000000   )
+ (  0.000000   0.000000    -0.000000   0.000000     0.983725   0.000000   )
+     freq (    2) =      18.325631 [THz] =     611.277246 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000    -0.990208  -0.000000   )
+ ( -0.000000  -0.000000     0.000000  -0.000000     0.139601   0.000000   )
+     freq (    3) =      25.033270 [THz] =     835.019999 [cm-1]
+ (  0.526622   0.260945     0.000186  -0.456166    -0.000000  -0.000000   )
+ (  0.263192   0.470948    -0.393120  -0.029723     0.000000   0.000000   )
+     freq (    4) =      31.262794 [THz] =    1042.814567 [cm-1]
+ ( -0.308097   0.061692    -0.014736  -0.288455    -0.000000  -0.000000   )
+ (  0.123030  -0.564117    -0.594694  -0.361692     0.000000   0.000000   )
+     freq (    5) =      35.882441 [THz] =    1196.909404 [cm-1]
+ ( -0.551003  -0.113702    -0.270545  -0.713551     0.000000   0.000000   )
+ ( -0.046112   0.198750     0.208689   0.126246     0.000000   0.000000   )
+     freq (    6) =      37.638092 [THz] =    1255.471619 [cm-1]
+ (  0.299438   0.508676     0.245232  -0.384046     0.000000   0.000000   )
+ (  0.128377  -0.465153     0.430925   0.159407     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2833      0.4907      0.0000
  **************************************************************************
-     freq (    1) =       8.842093 [THz] =     294.940476 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000     0.281346  -0.000000   )
- (  0.000000   0.000000    -0.000000  -0.000000     0.959606   0.000000   )
-     freq (    2) =      18.293705 [THz] =     610.212319 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000     0.975338  -0.000000   )
- (  0.000000   0.000000    -0.000000  -0.000000    -0.220716   0.000000   )
-     freq (    3) =      24.236175 [THz] =     808.431762 [cm-1]
- ( -0.566726  -0.190657     0.124217   0.412350     0.000000  -0.000000   )
- ( -0.385052  -0.405750     0.379620   0.000000     0.000000   0.000000   )
-     freq (    4) =      30.729500 [THz] =    1025.025801 [cm-1]
- ( -0.284165   0.235372    -0.258752  -0.279520    -0.000000   0.000000   )
- ( -0.226183  -0.470053    -0.668324  -0.000000     0.000000   0.000000   )
-     freq (    5) =      36.795124 [THz] =    1227.353214 [cm-1]
- (  0.464602   0.109795     0.601399   0.502575    -0.000000   0.000000   )
- (  0.029902  -0.287615    -0.272416  -0.000000     0.000000   0.000000   )
-     freq (    6) =      37.745240 [THz] =    1259.045684 [cm-1]
- ( -0.361128  -0.521368     0.064893   0.378381    -0.000000   0.000000   )
- ( -0.027902   0.465442    -0.482664  -0.000000     0.000000   0.000000   )
+     freq (    1) =       8.854580 [THz] =     295.357009 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000    -0.269703   0.000000   )
+ (  0.000000   0.000000    -0.000000   0.000000    -0.962944   0.000000   )
+     freq (    2) =      18.586972 [THz] =     619.994640 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000     0.977422  -0.000000   )
+ ( -0.000000  -0.000000     0.000000  -0.000000    -0.211298   0.000000   )
+     freq (    3) =      24.186634 [THz] =     806.779260 [cm-1]
+ (  0.595964   0.064069    -0.210959  -0.376493     0.000000   0.000000   )
+ (  0.462052   0.312322    -0.369700   0.082197     0.000000   0.000000   )
+     freq (    4) =      30.706727 [THz] =    1024.266162 [cm-1]
+ ( -0.242290   0.280403    -0.305130  -0.232826     0.000000  -0.000000   )
+ ( -0.301001  -0.425076    -0.656726   0.113035     0.000000   0.000000   )
+     freq (    5) =      36.745050 [THz] =    1225.682946 [cm-1]
+ (  0.414399   0.235546     0.435601   0.650183     0.000000   0.000000   )
+ (  0.109817  -0.269691    -0.263627  -0.077546     0.000000   0.000000   )
+     freq (    6) =      37.713524 [THz] =    1257.987737 [cm-1]
+ ( -0.025902  -0.632121    -0.148014   0.353348     0.000000  -0.000000   )
+ ( -0.273769   0.378958    -0.408970  -0.259179     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2667      0.4619      0.0000
  **************************************************************************
-     freq (    1) =       8.450292 [THz] =     281.871388 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000    -0.364414  -0.000000   )
- (  0.000000   0.000000    -0.000000   0.000000    -0.931237   0.000000   )
-     freq (    2) =      18.676527 [THz] =     622.981879 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000    -0.957287  -0.000000   )
- (  0.000000   0.000000    -0.000000   0.000000     0.289140   0.000000   )
-     freq (    3) =      23.240227 [THz] =     775.210533 [cm-1]
- (  0.581254   0.168319    -0.184247  -0.369750     0.000000   0.000000   )
- (  0.440259   0.363257    -0.370631   0.000000     0.000000   0.000000   )
-     freq (    4) =      30.001081 [THz] =    1000.728352 [cm-1]
- (  0.312289  -0.230031     0.337382   0.286608    -0.000000  -0.000000   )
- (  0.253313   0.409447     0.649443  -0.000000     0.000000   0.000000   )
-     freq (    5) =      37.403716 [THz] =    1247.653658 [cm-1]
- (  0.317928  -0.373788    -0.142047  -0.679534    -0.000000  -0.000000   )
- ( -0.455032  -0.028148     0.263466  -0.000000     0.000000   0.000000   )
-     freq (    6) =      38.212858 [THz] =    1274.643730 [cm-1]
- ( -0.126221   0.590938    -0.455815  -0.242096    -0.000000  -0.000000   )
- (  0.253848  -0.212709     0.508724  -0.000000     0.000000   0.000000   )
+     freq (    1) =       8.488545 [THz] =     283.147394 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000    -0.351442   0.000000   )
+ ( -0.000000  -0.000000     0.000000   0.000000    -0.936210   0.000000   )
+     freq (    2) =      18.951495 [THz] =     632.153843 [cm-1]
+ (  0.000000   0.000000     0.000000  -0.000000     0.960496  -0.000000   )
+ (  0.000000   0.000000    -0.000000  -0.000000    -0.278295   0.000000   )
+     freq (    3) =      23.189042 [THz] =     773.503180 [cm-1]
+ ( -0.538752  -0.278673     0.109473   0.399208     0.000000   0.000000   )
+ ( -0.360213  -0.440710     0.362866   0.071315     0.000000   0.000000   )
+     freq (    4) =      29.973788 [THz] =     999.817956 [cm-1]
+ (  0.372072  -0.113379     0.225763   0.383543     0.000000   0.000000   )
+ (  0.102931   0.469626     0.611554   0.213289     0.000000   0.000000   )
+     freq (    5) =      37.361731 [THz] =    1246.253216 [cm-1]
+ (  0.434639  -0.223204     0.138321  -0.681701    -0.000000   0.000000   )
+ ( -0.409279  -0.201296     0.240575   0.107309     0.000000   0.000000   )
+     freq (    6) =      38.177197 [THz] =    1273.454207 [cm-1]
+ ( -0.428616  -0.425682     0.450070  -0.243605    -0.000000   0.000000   )
+ (  0.042476   0.331466    -0.280720   0.427433     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2500      0.4330      0.0000
  **************************************************************************
-     freq (    1) =       7.941723 [THz] =     264.907357 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000    -0.434760  -0.000000   )
- (  0.000000   0.000000    -0.000000  -0.000000    -0.900546   0.000000   )
-     freq (    2) =      19.141000 [THz] =     638.475037 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000    -0.937058  -0.000000   )
- (  0.000000   0.000000    -0.000000  -0.000000     0.349173   0.000000   )
-     freq (    3) =      22.134754 [THz] =     738.335920 [cm-1]
- (  0.590720   0.150937    -0.225445  -0.330855     0.000000   0.000000   )
- (  0.477535   0.326522    -0.365130  -0.000000     0.000000   0.000000   )
-     freq (    4) =      29.126836 [THz] =     971.566686 [cm-1]
- (  0.326861  -0.212345     0.399908   0.274855    -0.000000  -0.000000   )
- (  0.276356   0.357746     0.638941   0.000000     0.000000   0.000000   )
-     freq (    5) =      37.549267 [THz] =    1252.508719 [cm-1]
- ( -0.562980   0.077382     0.074219   0.565421     0.000000   0.000000   )
- (  0.436233   0.253396    -0.312004  -0.000000     0.000000   0.000000   )
-     freq (    6) =      39.194387 [THz] =    1307.384039 [cm-1]
- (  0.326154  -0.412357     0.596140   0.211618     0.000000   0.000000   )
- ( -0.282737   0.038273    -0.491950  -0.000000     0.000000   0.000000   )
+     freq (    1) =       8.033514 [THz] =     267.969196 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000    -0.421594   0.000000   )
+ (  0.000000   0.000000    -0.000000   0.000000    -0.906785   0.000000   )
+     freq (    2) =      19.394924 [THz] =     646.945034 [cm-1]
+ ( -0.000000  -0.000000     0.000000   0.000000     0.941230  -0.000000   )
+ ( -0.000000  -0.000000     0.000000  -0.000000    -0.337766   0.000000   )
+     freq (    3) =      22.082879 [THz] =     736.605541 [cm-1]
+ ( -0.584703  -0.177368     0.211230   0.340984    -0.000000  -0.000000   )
+ ( -0.461367  -0.346604     0.364054   0.015658     0.000000   0.000000   )
+     freq (    4) =      29.096742 [THz] =     970.562857 [cm-1]
+ (  0.367235  -0.132970     0.329676   0.358601    -0.000000  -0.000000   )
+ (  0.188006   0.410468     0.621271   0.142719     0.000000   0.000000   )
+     freq (    5) =      37.512441 [THz] =    1251.280337 [cm-1]
+ (  0.563998  -0.055103    -0.048264  -0.568825    -0.000000   0.000000   )
+ ( -0.426656  -0.271300     0.311622   0.015243     0.000000   0.000000   )
+     freq (    6) =      39.157612 [THz] =    1306.157352 [cm-1]
+ ( -0.431681   0.299621    -0.505157  -0.377162    -0.000000  -0.000000   )
+ (  0.283111   0.045429     0.472195   0.145810     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2333      0.4041      0.0000
  **************************************************************************
-     freq (    1) =       7.333813 [THz] =     244.629661 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.492262   0.000000   )
- (  0.000000   0.000000     0.000000   0.000000    -0.870447   0.000000   )
-     freq (    2) =      19.652132 [THz] =     655.524579 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.916494   0.000000   )
- (  0.000000   0.000000     0.000000   0.000000     0.400049   0.000000   )
-     freq (    3) =      20.943938 [THz] =     698.614569 [cm-1]
- (  0.136398  -0.597091    -0.296353   0.254820    -0.000000   0.000000   )
- (  0.294710  -0.504505    -0.000000   0.361580     0.000000   0.000000   )
-     freq (    4) =      28.111063 [THz] =     937.684130 [cm-1]
- (  0.189857   0.334923    -0.253301   0.450114    -0.000000   0.000000   )
- ( -0.310928   0.296039    -0.000000   0.633010     0.000000   0.000000   )
-     freq (    5) =      37.635942 [THz] =    1255.399901 [cm-1]
- ( -0.004726  -0.600939    -0.500483   0.136550     0.000000  -0.000000   )
- ( -0.263282   0.444740     0.000000  -0.320327     0.000000   0.000000   )
-     freq (    6) =      40.230352 [THz] =    1341.940086 [cm-1]
- (  0.326184   0.365481    -0.191159   0.630482     0.000000  -0.000000   )
- (  0.003850  -0.285456     0.000000  -0.494447     0.000000   0.000000   )
+     freq (    1) =       7.496313 [THz] =     250.050088 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000    -0.479535  -0.000000   )
+ ( -0.000000  -0.000000     0.000000  -0.000000    -0.877523   0.000000   )
+     freq (    2) =      19.885214 [THz] =     663.299341 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000    -0.921394  -0.000000   )
+ ( -0.000000  -0.000000     0.000000  -0.000000     0.388630   0.000000   )
+     freq (    3) =      20.891237 [THz] =     696.856669 [cm-1]
+ (  0.137422  -0.598084    -0.296982   0.255113    -0.000000   0.000000   )
+ (  0.294781  -0.502965     0.000000   0.360915     0.000000   0.000000   )
+     freq (    4) =      28.079001 [THz] =     936.614669 [cm-1]
+ (  0.189355   0.335913    -0.253894   0.451485     0.000000   0.000000   )
+ ( -0.311188   0.295042     0.000000   0.631758     0.000000   0.000000   )
+     freq (    5) =      37.600713 [THz] =    1254.224777 [cm-1]
+ ( -0.007574  -0.599705    -0.500337   0.137108    -0.000000  -0.000000   )
+ ( -0.261901   0.446914    -0.000000  -0.320681     0.000000   0.000000   )
+     freq (    6) =      40.195127 [THz] =    1340.765107 [cm-1]
+ (  0.326764   0.364408    -0.190922   0.629132     0.000000  -0.000000   )
+ (  0.003090  -0.286422    -0.000000  -0.496111     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2167      0.3753      0.0000
  **************************************************************************
-     freq (    1) =       6.649030 [THz] =     221.787778 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.538439   0.000000   )
- (  0.000000   0.000000     0.000000   0.000000    -0.842664   0.000000   )
-     freq (    2) =      19.684233 [THz] =     656.595328 [cm-1]
- ( -0.592241   0.162002     0.366817   0.111866     0.000000   0.000000   )
- ( -0.588995   0.000000     0.320377  -0.162422     0.000000   0.000000   )
-     freq (    3) =      20.176905 [THz] =     673.029089 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.896858   0.000000   )
- (  0.000000   0.000000     0.000000   0.000000     0.442319   0.000000   )
-     freq (    4) =      26.948882 [THz] =     898.917949 [cm-1]
- (  0.149621  -0.347519     0.519946  -0.146802     0.000000   0.000000   )
- (  0.411223   0.000000     0.477507  -0.409672     0.000000   0.000000   )
-     freq (    5) =      37.747020 [THz] =    1259.105065 [cm-1]
- (  0.558468  -0.271624    -0.378462  -0.308378     0.000000   0.000000   )
- ( -0.523604   0.000000     0.285012  -0.143560     0.000000   0.000000   )
-     freq (    6) =      41.203213 [THz] =    1374.391240 [cm-1]
- ( -0.362409   0.296851    -0.654249  -0.136148     0.000000   0.000000   )
- (  0.289107   0.000000     0.499638  -0.027202     0.000000   0.000000   )
+     freq (    1) =       6.875186 [THz] =     229.331508 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000    -0.526321  -0.000000   )
+ (  0.000000   0.000000    -0.000000   0.000000    -0.850286   0.000000   )
+     freq (    2) =      19.628635 [THz] =     654.740790 [cm-1]
+ ( -0.598906  -0.140311     0.269706   0.273504    -0.000000   0.000000   )
+ ( -0.516604  -0.280399     0.358445   0.009599     0.000000   0.000000   )
+     freq (    3) =      20.392004 [THz] =     680.204039 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000    -0.902308  -0.000000   )
+ (  0.000000   0.000000    -0.000000   0.000000     0.431092   0.000000   )
+     freq (    4) =      26.914226 [THz] =     897.761949 [cm-1]
+ ( -0.217129   0.310503    -0.540068   0.039890     0.000000  -0.000000   )
+ ( -0.402285  -0.082985    -0.548922   0.305194     0.000000   0.000000   )
+     freq (    5) =      37.712219 [THz] =    1257.944214 [cm-1]
+ (  0.619940  -0.006847    -0.209201  -0.440838    -0.000000   0.000000   )
+ ( -0.474376  -0.224357     0.319541  -0.007026     0.000000   0.000000   )
+     freq (    6) =      41.169231 [THz] =    1373.257730 [cm-1]
+ ( -0.120861   0.452161    -0.610145   0.269994    -0.000000   0.000000   )
+ (  0.235349  -0.169237     0.391301  -0.314041     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2000      0.3464      0.0000
  **************************************************************************
-     freq (    1) =       5.912829 [THz] =     197.230731 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.575330  -0.000000   )
- ( -0.000000  -0.000000     0.000000   0.000000     0.817921   0.000000   )
-     freq (    2) =      18.368022 [THz] =     612.691270 [cm-1]
- ( -0.604595  -0.111053     0.293287   0.237893     0.000000  -0.000000   )
- ( -0.542172  -0.240273     0.357548   0.000000    -0.000000   0.000000   )
-     freq (    3) =      20.692379 [THz] =     690.223455 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000     0.878830  -0.000000   )
- (  0.000000   0.000000     0.000000   0.000000    -0.477135   0.000000   )
-     freq (    4) =      25.637853 [THz] =     855.186723 [cm-1]
- ( -0.343163   0.143629    -0.521729  -0.199567     0.000000  -0.000000   )
- ( -0.324537  -0.228332    -0.626196  -0.000000    -0.000000   0.000000   )
-     freq (    5) =      37.897724 [THz] =    1264.131985 [cm-1]
- ( -0.635533  -0.002868     0.252365   0.392079     0.000000  -0.000000   )
- (  0.489710   0.197252    -0.316151  -0.000000    -0.000000   0.000000   )
-     freq (    6) =      42.082267 [THz] =    1403.713333 [cm-1]
- (  0.383343  -0.242188     0.655087   0.153415     0.000000  -0.000000   )
- ( -0.291932  -0.018117    -0.506128  -0.000000    -0.000000   0.000000   )
+     freq (    1) =       6.177280 [THz] =     206.051893 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000    -0.563795  -0.000000   )
+ ( -0.000000   0.000000     0.000000  -0.000000    -0.825914   0.000000   )
+     freq (    2) =      18.306559 [THz] =     610.641070 [cm-1]
+ (  0.602553  -0.127084    -0.362318  -0.108603    -0.000000   0.000000   )
+ (  0.591640   0.016419    -0.330054   0.135894     0.000000   0.000000   )
+     freq (    3) =      20.893136 [THz] =     696.920016 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000    -0.884710  -0.000000   )
+ ( -0.000000   0.000000     0.000000  -0.000000     0.466141   0.000000   )
+     freq (    4) =      25.599076 [THz] =     853.893269 [cm-1]
+ ( -0.361512   0.089822    -0.486812  -0.276282    -0.000000   0.000000   )
+ ( -0.285735  -0.274663    -0.618053  -0.094077     0.000000   0.000000   )
+     freq (    5) =      37.862757 [THz] =    1262.965624 [cm-1]
+ (  0.595070   0.220369    -0.101728  -0.454671     0.000000  -0.000000   )
+ ( -0.393182  -0.354054     0.297266   0.109279     0.000000   0.000000   )
+     freq (    6) =      42.048967 [THz] =    1402.602560 [cm-1]
+ ( -0.444584  -0.086926    -0.369995  -0.560847    -0.000000   0.000000   )
+ (  0.200339   0.214056     0.368603   0.348596     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1833      0.3175      0.0000
  **************************************************************************
-     freq (    1) =       5.151477 [THz] =     171.834782 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000    -0.604846   0.000000   )
- ( -0.000000  -0.000000     0.000000  -0.000000    -0.796342   0.000000   )
-     freq (    2) =      17.004377 [THz] =     567.204967 [cm-1]
- (  0.606830   0.099490    -0.306422  -0.212436    -0.000000   0.000000   )
- (  0.556064   0.215926    -0.356378   0.000000     0.000000   0.000000   )
-     freq (    3) =      21.187094 [THz] =     706.725386 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000    -0.862686   0.000000   )
- ( -0.000000  -0.000000     0.000000  -0.000000     0.505741   0.000000   )
-     freq (    4) =      24.180147 [THz] =     806.562899 [cm-1]
- (  0.345581  -0.122519     0.546111   0.172422     0.000000  -0.000000   )
- (  0.333791   0.192841     0.623693  -0.000000     0.000000   0.000000   )
-     freq (    5) =      38.087956 [THz] =    1270.477466 [cm-1]
- ( -0.646556   0.009944     0.294594   0.339573    -0.000000   0.000000   )
- (  0.506974   0.156763    -0.313328   0.000000     0.000000   0.000000   )
-     freq (    6) =      42.867384 [THz] =    1429.902013 [cm-1]
- (  0.386049  -0.215321     0.661459   0.136802    -0.000000   0.000000   )
- ( -0.294816  -0.016661    -0.511044   0.000000     0.000000   0.000000   )
+     freq (    1) =       5.439093 [THz] =     181.428620 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000     0.593956  -0.000000   )
+ (  0.000000   0.000000    -0.000000   0.000000     0.804497   0.000000   )
+     freq (    2) =      16.935580 [THz] =     564.910154 [cm-1]
+ ( -0.605993  -0.110657     0.303167   0.218080    -0.000000   0.000000   )
+ ( -0.550999  -0.225577     0.355719   0.006100     0.000000   0.000000   )
+     freq (    3) =      21.375852 [THz] =     713.021682 [cm-1]
+ (  0.000000  -0.000000     0.000000   0.000000    -0.868834   0.000000   )
+ (  0.000000   0.000000     0.000000   0.000000     0.495104   0.000000   )
+     freq (    4) =      24.136418 [THz] =     805.104242 [cm-1]
+ (  0.347877  -0.117348     0.544727   0.180170     0.000000   0.000000   )
+ (  0.330452   0.197578     0.622666   0.008582    -0.000000   0.000000   )
+     freq (    5) =      38.052813 [THz] =    1269.305225 [cm-1]
+ ( -0.645674   0.005093     0.291367   0.341768    -0.000000   0.000000   )
+ (  0.506893   0.160883    -0.313921  -0.002842     0.000000   0.000000   )
+     freq (    6) =      42.834621 [THz] =    1428.809154 [cm-1]
+ (  0.384877  -0.216526     0.661048   0.134677    -0.000000   0.000000   )
+ ( -0.295507  -0.015601    -0.512146   0.001536     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1667      0.2887      0.0000
  **************************************************************************
-     freq (    1) =       4.389451 [THz] =     146.416316 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.628532  -0.000000   )
- ( -0.000000  -0.000000     0.000000   0.000000     0.777784   0.000000   )
-     freq (    2) =      15.599130 [THz] =     520.330966 [cm-1]
- (  0.608456   0.088617    -0.316901  -0.188865    -0.000000   0.000000   )
- (  0.567598   0.193025    -0.355536  -0.000000     0.000000   0.000000   )
-     freq (    3) =      21.655857 [THz] =     722.361633 [cm-1]
- (  0.000000  -0.000000     0.000000   0.000000     0.848481  -0.000000   )
- (  0.000000   0.000000     0.000000   0.000000    -0.529225   0.000000   )
-     freq (    4) =      22.578907 [THz] =     753.151275 [cm-1]
- ( -0.347423   0.103203    -0.564734  -0.146652     0.000000  -0.000000   )
- ( -0.340495  -0.161208    -0.621522  -0.000000    -0.000000   0.000000   )
-     freq (    5) =      38.311472 [THz] =    1277.933156 [cm-1]
- (  0.654708  -0.025762    -0.327049  -0.289321    -0.000000   0.000000   )
- ( -0.519193  -0.117036     0.311073   0.000000     0.000000   0.000000   )
-     freq (    6) =      43.567616 [THz] =    1453.259257 [cm-1]
- ( -0.387506   0.193504    -0.666178  -0.121469    -0.000000   0.000000   )
- (  0.297247   0.013031     0.515094   0.000000     0.000000   0.000000   )
+     freq (    1) =       4.730441 [THz] =     157.790540 [cm-1]
+ ( -0.000000  -0.000000     0.000000  -0.000000    -0.618487   0.000000   )
+ (  0.000000   0.000000     0.000000   0.000000    -0.785795   0.000000   )
+     freq (    2) =      15.524520 [THz] =     517.842243 [cm-1]
+ ( -0.168940  -0.592274    -0.042155   0.367067    -0.000000   0.000000   )
+ ( -0.056539  -0.595787     0.145812   0.323629     0.000000   0.000000   )
+     freq (    3) =      21.833149 [THz] =     728.275472 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000     0.854650  -0.000000   )
+ ( -0.000000  -0.000000     0.000000  -0.000000    -0.519205   0.000000   )
+     freq (    4) =      22.531238 [THz] =     751.561204 [cm-1]
+ ( -0.178501   0.315944    -0.508580   0.287907    -0.000000   0.000000   )
+ ( -0.356467   0.120471    -0.445970   0.431627     0.000000   0.000000   )
+     freq (    5) =      38.276573 [THz] =    1276.769043 [cm-1]
+ ( -0.150311  -0.636841    -0.221481   0.375782    -0.000000   0.000000   )
+ ( -0.015577   0.533093    -0.059289  -0.305987     0.000000   0.000000   )
+     freq (    6) =      43.535659 [THz] =    1452.193256 [cm-1]
+ (  0.254949   0.349646    -0.009429   0.676355    -0.000000   0.000000   )
+ ( -0.036602  -0.295844    -0.085500  -0.508950     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1500      0.2598      0.0000
  **************************************************************************
-     freq (    1) =       3.647309 [THz] =     121.661116 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.647556  -0.000000   )
- (  0.000000   0.000000     0.000000   0.000000    -0.762018   0.000000   )
-     freq (    2) =      14.155478 [THz] =     472.175924 [cm-1]
- ( -0.606734   0.098381     0.359369   0.067410    -0.000000   0.000000   )
- ( -0.602106   0.000000     0.340249  -0.101010     0.000000   0.000000   )
-     freq (    3) =      20.835368 [THz] =     694.993051 [cm-1]
- ( -0.294640   0.205600    -0.584226   0.093800     0.000000   0.000000   )
- ( -0.370014   0.000000    -0.578055   0.223024     0.000000   0.000000   )
-     freq (    4) =      22.092736 [THz] =     736.934356 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.836179  -0.000000   )
- (  0.000000   0.000000     0.000000   0.000000     0.548456   0.000000   )
-     freq (    5) =      38.560414 [THz] =    1286.236974 [cm-1]
- ( -0.646752   0.140702     0.383486   0.187218     0.000000   0.000000   )
- (  0.532965   0.000000    -0.305973   0.046170     0.000000   0.000000   )
-     freq (    6) =      44.181335 [THz] =    1473.730719 [cm-1]
- ( -0.383456   0.185705    -0.672414  -0.089275    -0.000000   0.000000   )
- (  0.299358   0.000000     0.518225  -0.013872     0.000000   0.000000   )
+     freq (    1) =       4.127471 [THz] =     137.677613 [cm-1]
+ ( -0.000000  -0.000000     0.000000   0.000000    -0.638485   0.000000   )
+ ( -0.000000  -0.000000     0.000000   0.000000    -0.769634   0.000000   )
+     freq (    2) =      14.077949 [THz] =     469.589833 [cm-1]
+ ( -0.418070  -0.451829     0.142891   0.337119     0.000000  -0.000000   )
+ ( -0.332361  -0.500933     0.272046   0.227146     0.000000   0.000000   )
+     freq (    3) =      20.785711 [THz] =     693.336675 [cm-1]
+ ( -0.170376  -0.316784    -0.026298  -0.591934    -0.000000  -0.000000   )
+ (  0.042634  -0.367137    -0.155104  -0.599064     0.000000   0.000000   )
+     freq (    4) =      22.258713 [THz] =     742.470738 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000     0.842150  -0.000000   )
+ (  0.000000   0.000000    -0.000000  -0.000000    -0.539244   0.000000   )
+     freq (    5) =      38.526174 [THz] =    1285.094844 [cm-1]
+ ( -0.541979  -0.378564     0.122807   0.408241    -0.000000   0.000000   )
+ (  0.362748   0.391819    -0.242058  -0.193665     0.000000   0.000000   )
+     freq (    6) =      44.150460 [THz] =    1472.700809 [cm-1]
+ (  0.197453   0.377133    -0.068325   0.674224     0.000000  -0.000000   )
+ ( -0.009379  -0.299699    -0.029990  -0.518391     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1333      0.2309      0.0000
  **************************************************************************
-     freq (    1) =       2.941233 [THz] =      98.108983 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.662803   0.000000   )
- (  0.000000   0.000000     0.000000   0.000000    -0.748794   0.000000   )
-     freq (    2) =      12.675330 [THz] =     422.803487 [cm-1]
- ( -0.610520  -0.068516     0.332169   0.146156     0.000000   0.000000   )
- ( -0.585282  -0.150544     0.354477  -0.000000     0.000000   0.000000   )
-     freq (    3) =      18.950239 [THz] =     632.111941 [cm-1]
- (  0.350148  -0.070342     0.589394   0.101226     0.000000   0.000000   )
- (  0.348363   0.108616     0.617788  -0.000000     0.000000   0.000000   )
-     freq (    4) =      22.488444 [THz] =     750.133744 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.825693   0.000000   )
- (  0.000000   0.000000     0.000000   0.000000     0.564119   0.000000   )
-     freq (    5) =      38.826836 [THz] =    1295.123854 [cm-1]
- (  0.664665  -0.057686    -0.368481  -0.199541     0.000000   0.000000   )
- ( -0.531076  -0.046486     0.308376  -0.000000     0.000000   0.000000   )
-     freq (    6) =      44.688776 [THz] =    1490.657119 [cm-1]
- ( -0.388845   0.159147    -0.672682  -0.093868     0.000000   0.000000   )
- (  0.300891   0.002662     0.521169  -0.000000     0.000000   0.000000   )
+     freq (    1) =       3.659190 [THz] =     122.057428 [cm-1]
+ ( -0.000000  -0.000000     0.000000  -0.000000    -0.654510   0.000000   )
+ ( -0.000000   0.000000     0.000000   0.000000    -0.756053   0.000000   )
+     freq (    2) =      12.594679 [THz] =     420.113274 [cm-1]
+ ( -0.610417  -0.076293     0.330772   0.150413    -0.000000   0.000000   )
+ ( -0.582527  -0.157714     0.353987   0.004281     0.000000   0.000000   )
+     freq (    3) =      18.898606 [THz] =     630.389649 [cm-1]
+ (  0.357460  -0.006225     0.562360   0.205452    -0.000000   0.000000   )
+ (  0.322838   0.169301     0.607125   0.110618     0.000000   0.000000   )
+     freq (    4) =      22.644754 [THz] =     755.347698 [cm-1]
+ ( -0.000000  -0.000000     0.000000  -0.000000    -0.831469   0.000000   )
+ ( -0.000000   0.000000     0.000000   0.000000     0.555571   0.000000   )
+     freq (    5) =      38.793259 [THz] =    1294.003821 [cm-1]
+ (  0.664301  -0.053747    -0.366897  -0.201615    -0.000000   0.000000   )
+ ( -0.531675  -0.049673     0.308877   0.001908     0.000000   0.000000   )
+     freq (    6) =      44.658861 [THz] =    1489.659247 [cm-1]
+ ( -0.411038   0.085490    -0.643711  -0.214944    -0.000000  -0.000000   )
+ (  0.295768   0.057597     0.513127   0.095282     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1167      0.2021      0.0000
  **************************************************************************
-     freq (    1) =       2.284400 [THz] =      76.199383 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.674958  -0.000000   )
- (  0.000000   0.000000     0.000000   0.000000    -0.737856   0.000000   )
-     freq (    2) =      11.160868 [THz] =     372.286485 [cm-1]
- (  0.611188   0.058824    -0.337828  -0.126097    -0.000000   0.000000   )
- (  0.592145   0.130054    -0.354134  -0.000000     0.000000   0.000000   )
-     freq (    3) =      16.927771 [THz] =     564.649664 [cm-1]
- ( -0.351252   0.057096    -0.597206  -0.082321    -0.000000   0.000000   )
- ( -0.350306  -0.087448    -0.616092  -0.000000     0.000000   0.000000   )
-     freq (    4) =      22.834474 [THz] =     761.676059 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.816904  -0.000000   )
- (  0.000000   0.000000     0.000000   0.000000     0.576774   0.000000   )
-     freq (    5) =      39.102154 [THz] =    1304.307460 [cm-1]
- ( -0.668274   0.066598     0.379782   0.161773    -0.000000   0.000000   )
- (  0.532363   0.021441    -0.307733  -0.000000     0.000000   0.000000   )
-     freq (    6) =      45.063234 [THz] =    1503.147673 [cm-1]
- (  0.389627  -0.142188     0.675248   0.081011    -0.000000   0.000000   )
- ( -0.302260   0.001452    -0.523533  -0.000000     0.000000   0.000000   )
+     freq (    1) =       3.272193 [THz] =     109.148598 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000    -0.666931  -0.000000   )
+ ( -0.000000  -0.000000     0.000000  -0.000000    -0.745119   0.000000   )
+     freq (    2) =      11.069840 [THz] =     369.250111 [cm-1]
+ (  0.603804   0.115696    -0.325034  -0.157171    -0.000000   0.000000   )
+ (  0.576677   0.184482    -0.352158  -0.032849     0.000000   0.000000   )
+     freq (    3) =      16.869661 [THz] =     562.711307 [cm-1]
+ ( -0.062481  -0.350694     0.073059  -0.599055     0.000000   0.000000   )
+ (  0.082016  -0.351256    -0.009598  -0.615391     0.000000   0.000000   )
+     freq (    4) =      22.984640 [THz] =     766.685064 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000    -0.822752  -0.000000   )
+ ( -0.000000  -0.000000     0.000000  -0.000000     0.568401   0.000000   )
+     freq (    5) =      39.068779 [THz] =    1303.194194 [cm-1]
+ ( -0.662626  -0.105209     0.325891   0.252748     0.000000   0.000000   )
+ (  0.510268   0.156196    -0.298100  -0.078336     0.000000   0.000000   )
+     freq (    6) =      45.033716 [THz] =    1502.163062 [cm-1]
+ (  0.144241   0.388549    -0.077292   0.675164     0.000000  -0.000000   )
+ ( -0.003116  -0.302642    -0.002851  -0.524208     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1000      0.1732      0.0000
  **************************************************************************
-     freq (    1) =       1.689008 [THz] =      56.339240 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.684571  -0.000000   )
- ( -0.000000  -0.000000     0.000000   0.000000     0.728946   0.000000   )
-     freq (    2) =       9.615506 [THz] =     320.738743 [cm-1]
- ( -0.611713  -0.049122     0.342560   0.106167    -0.000000   0.000000   )
- ( -0.597981  -0.109434     0.353863   0.000000    -0.000000   0.000000   )
-     freq (    3) =      14.778088 [THz] =     492.943939 [cm-1]
- ( -0.352199   0.045998    -0.602854  -0.066196    -0.000000   0.000000   )
- ( -0.351400  -0.069615    -0.614571  -0.000000     0.000000   0.000000   )
-     freq (    4) =      23.130095 [THz] =     771.536926 [cm-1]
- ( -0.000000   0.000000    -0.000000  -0.000000     0.809665  -0.000000   )
- ( -0.000000  -0.000000    -0.000000  -0.000000    -0.586892   0.000000   )
-     freq (    5) =      39.375792 [THz] =    1313.435050 [cm-1]
- (  0.672385  -0.064977    -0.386374  -0.129514    -0.000000   0.000000   )
- ( -0.532114  -0.007763     0.307265   0.000000     0.000000   0.000000   )
-     freq (    6) =      45.291345 [THz] =    1510.756663 [cm-1]
- ( -0.390940   0.121768    -0.677753  -0.068282    -0.000000   0.000000   )
- (  0.303442  -0.002715     0.525588   0.000000     0.000000   0.000000   )
+     freq (    1) =       2.864373 [THz] =      95.545192 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000    -0.676346  -0.000000   )
+ ( -0.000000   0.000000     0.000000  -0.000000    -0.736584   0.000000   )
+     freq (    2) =       9.500720 [THz] =     316.909909 [cm-1]
+ ( -0.596455   0.147811     0.359012  -0.008142     0.000000  -0.000000   )
+ ( -0.600974   0.085926     0.335082  -0.112274     0.000000   0.000000   )
+     freq (    3) =      14.705146 [THz] =     490.510859 [cm-1]
+ (  0.355461   0.008449     0.586318   0.157634    -0.000000   0.000000   )
+ (  0.336271   0.122404     0.606718   0.093755     0.000000   0.000000   )
+     freq (    4) =      23.277716 [THz] =     776.461011 [cm-1]
+ ( -0.000000   0.000000    -0.000000  -0.000000    -0.815874  -0.000000   )
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.578229   0.000000   )
+     freq (    5) =      39.342076 [THz] =    1312.310397 [cm-1]
+ (  0.665644   0.110966    -0.339392  -0.224812     0.000000   0.000000   )
+ ( -0.512868  -0.145315     0.297302   0.079612    -0.000000   0.000000   )
+     freq (    6) =      45.261609 [THz] =    1509.764764 [cm-1]
+ (  0.290956   0.287657     0.257941   0.629878    -0.000000  -0.000000   )
+ ( -0.145168  -0.266943    -0.247266  -0.464592     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0833      0.1443      0.0000
  **************************************************************************
-     freq (    1) =       1.167312 [THz] =      38.937323 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.692076  -0.000000   )
- (  0.000000   0.000000     0.000000   0.000000    -0.721825   0.000000   )
-     freq (    2) =       8.043732 [THz] =     268.310012 [cm-1]
- ( -0.611343   0.050000     0.355291   0.034815    -0.000000   0.000000   )
- ( -0.609297   0.000000     0.349893  -0.051461     0.000000   0.000000   )
-     freq (    3) =      12.515358 [THz] =     417.467415 [cm-1]
- ( -0.343082   0.090589    -0.607667   0.041371     0.000000   0.000000   )
- ( -0.356241   0.000000    -0.606056   0.094369     0.000000   0.000000   )
-     freq (    4) =      23.384965 [THz] =     780.038473 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.803829  -0.000000   )
- (  0.000000   0.000000     0.000000   0.000000     0.594861   0.000000   )
-     freq (    5) =      39.634257 [THz] =    1322.056510 [cm-1]
- ( -0.676452   0.059167     0.390948   0.097761     0.000000   0.000000   )
- (  0.531395   0.000000    -0.306790   0.003706     0.000000   0.000000   )
-     freq (    6) =      45.381525 [THz] =    1513.764718 [cm-1]
- ( -0.392794   0.096111    -0.680165  -0.056197     0.000000   0.000000   )
- (  0.304423   0.000000     0.527275   0.000548     0.000000   0.000000   )
+     freq (    1) =       2.359343 [THz] =      78.699218 [cm-1]
+ ( -0.000000  -0.000000     0.000000   0.000000     0.683732   0.000000   )
+ ( -0.000000  -0.000000     0.000000   0.000000     0.729733   0.000000   )
+     freq (    2) =       7.893274 [THz] =     263.291271 [cm-1]
+ (  0.610717   0.065788    -0.342927  -0.101001     0.000000   0.000000   )
+ (  0.597596   0.114268    -0.352834  -0.015064     0.000000   0.000000   )
+     freq (    3) =      12.420375 [THz] =     414.299130 [cm-1]
+ ( -0.351396  -0.052081    -0.575471  -0.201623     0.000000  -0.000000   )
+ ( -0.327034  -0.140266    -0.593541  -0.151901     0.000000   0.000000   )
+     freq (    4) =      23.530993 [THz] =     784.909439 [cm-1]
+ ( -0.000000  -0.000000     0.000000   0.000000    -0.810307  -0.000000   )
+ (  0.000000   0.000000     0.000000   0.000000     0.586005   0.000000   )
+     freq (    5) =      39.600117 [THz] =    1320.917722 [cm-1]
+ (  0.669316  -0.110069    -0.396799  -0.067836     0.000000  -0.000000   )
+ ( -0.530810   0.040294     0.306174  -0.026931     0.000000   0.000000   )
+     freq (    6) =      45.351417 [THz] =    1512.760445 [cm-1]
+ ( -0.202718   0.349511    -0.511416   0.451064    -0.000000   0.000000   )
+ (  0.211242  -0.219802     0.366295  -0.380309     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0667      0.1155      0.0000
  **************************************************************************
-     freq (    1) =       0.730763 [THz] =      24.375622 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.697809   0.000000   )
- (  0.000000   0.000000     0.000000   0.000000    -0.716284   0.000000   )
-     freq (    2) =       6.450554 [THz] =     215.167313 [cm-1]
- (  0.612370   0.030249    -0.349431  -0.066385    -0.000000   0.000000   )
- (  0.606576   0.068288    -0.353528   0.000000     0.000000   0.000000   )
-     freq (    3) =      10.153811 [THz] =     338.694663 [cm-1]
- ( -0.353411   0.028714    -0.609405  -0.040975    -0.000000   0.000000   )
- ( -0.352396  -0.042391    -0.612571   0.000000     0.000000   0.000000   )
-     freq (    4) =      23.613013 [THz] =     787.645337 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.799256   0.000000   )
- (  0.000000   0.000000     0.000000   0.000000     0.600990   0.000000   )
-     freq (    5) =      39.862627 [THz] =    1329.674122 [cm-1]
- ( -0.681322   0.027939     0.391466   0.079527    -0.000000   0.000000   )
- (  0.530440   0.014014    -0.306410   0.000000     0.000000   0.000000   )
-     freq (    6) =      45.343527 [THz] =    1512.497259 [cm-1]
- (  0.394358  -0.067951     0.682414   0.042826    -0.000000   0.000000   )
- ( -0.305075  -0.004820    -0.528438   0.000000     0.000000   0.000000   )
+     freq (    1) =       1.752475 [THz] =      58.456290 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000     0.690157  -0.000000   )
+ ( -0.000000  -0.000000     0.000000  -0.000000     0.723660   0.000000   )
+     freq (    2) =       6.265158 [THz] =     208.983175 [cm-1]
+ ( -0.612111   0.047475     0.355502   0.021614    -0.000000   0.000000   )
+ ( -0.609504   0.008927     0.350202  -0.044734    -0.000000   0.000000   )
+     freq (    3) =      10.037839 [THz] =     334.826259 [cm-1]
+ ( -0.347884   0.070479    -0.610618   0.031804     0.000000   0.000000   )
+ ( -0.354558  -0.000293    -0.607570   0.072736     0.000000   0.000000   )
+     freq (    4) =      23.754444 [THz] =     792.362963 [cm-1]
+ (  0.000000  -0.000000     0.000000   0.000000    -0.805337   0.000000   )
+ (  0.000000   0.000000     0.000000  -0.000000     0.592817   0.000000   )
+     freq (    5) =      39.828726 [THz] =    1328.543295 [cm-1]
+ (  0.679270   0.051175    -0.379217  -0.124256    -0.000000   0.000000   )
+ ( -0.526134  -0.075530     0.304859   0.035600     0.000000   0.000000   )
+     freq (    6) =      45.313569 [THz] =    1511.497959 [cm-1]
+ (  0.212952   0.338423     0.220299   0.646714     0.000000   0.000000   )
+ ( -0.111971  -0.284269    -0.201661  -0.489221    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0500      0.0866      0.0000
  **************************************************************************
-     freq (    1) =       0.387721 [THz] =      12.932985 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.702019   0.000000   )
- (  0.000000   0.000000     0.000000   0.000000    -0.712158   0.000000   )
-     freq (    2) =       4.841748 [THz] =     161.503330 [cm-1]
- ( -0.612241   0.027590     0.354187   0.019268     0.000000   0.000000   )
- ( -0.611254   0.000000     0.352334  -0.028447     0.000000   0.000000   )
-     freq (    3) =       7.705836 [THz] =     257.039007 [cm-1]
- ( -0.350333   0.052680    -0.611291   0.023903    -0.000000   0.000000   )
- ( -0.354164   0.000000    -0.609800   0.054366     0.000000   0.000000   )
-     freq (    4) =      23.820592 [THz] =     794.569406 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.795834   0.000000   )
- (  0.000000   0.000000     0.000000   0.000000     0.605515   0.000000   )
-     freq (    5) =      40.048929 [THz] =    1335.888476 [cm-1]
- ( -0.682990   0.034104     0.394994   0.041931    -0.000000   0.000000   )
- (  0.529973   0.000000    -0.305835   0.013292     0.000000   0.000000   )
-     freq (    6) =      45.139144 [THz] =    1505.679786 [cm-1]
- ( -0.393870   0.053352    -0.684662  -0.008602     0.000000   0.000000   )
- (  0.305504   0.000000     0.528731  -0.017163     0.000000   0.000000   )
+     freq (    1) =       1.109578 [THz] =      37.011534 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000     0.696222  -0.000000   )
+ (  0.000000  -0.000000    -0.000000  -0.000000     0.717827   0.000000   )
+     freq (    2) =       4.642725 [THz] =     154.864641 [cm-1]
+ ( -0.601583  -0.120431     0.339584   0.103765     0.000000  -0.000000   )
+ ( -0.592711  -0.146696     0.348505   0.056816     0.000000   0.000000   )
+     freq (    3) =       7.582748 [THz] =     252.933259 [cm-1]
+ ( -0.030970  -0.353212     0.013635  -0.612132    -0.000000   0.000000   )
+ (  0.021858  -0.353191    -0.016862  -0.611461    -0.000000   0.000000   )
+     freq (    4) =      23.952252 [THz] =     798.961132 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000    -0.800532   0.000000   )
+ (  0.000000   0.000000    -0.000000  -0.000000     0.599290   0.000000   )
+     freq (    5) =      40.016391 [THz] =    1334.803128 [cm-1]
+ (  0.661659   0.170571    -0.364315  -0.157483    -0.000000   0.000000   )
+ ( -0.506634  -0.157942     0.296326   0.078447     0.000000   0.000000   )
+     freq (    6) =      45.110218 [THz] =    1504.714906 [cm-1]
+ (  0.043987   0.394771    -0.024816   0.683828    -0.000000  -0.000000   )
+ (  0.007245  -0.305746    -0.004632  -0.529556    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0333      0.0577      0.0000
  **************************************************************************
-     freq (    1) =       0.139985 [THz] =       4.669403 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.704892   0.000000   )
- (  0.000000   0.000000     0.000000   0.000000    -0.709315   0.000000   )
-     freq (    2) =       3.224596 [THz] =     107.560957 [cm-1]
- (  0.014183  -0.612458    -0.030833   0.352715     0.000000   0.000000   )
- (  0.031946  -0.611026    -0.000000   0.353499     0.000000   0.000000   )
-     freq (    3) =       5.184386 [THz] =     172.932502 [cm-1]
- (  0.014240   0.353650    -0.020384   0.611868     0.000000   0.000000   )
- ( -0.021067   0.353137    -0.000000   0.612195     0.000000   0.000000   )
-     freq (    4) =      23.997825 [THz] =     800.481273 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.793466   0.000000   )
- (  0.000000   0.000000     0.000000   0.000000     0.608614   0.000000   )
-     freq (    5) =      40.186739 [THz] =    1340.485307 [cm-1]
- ( -0.010037   0.684851     0.039482  -0.394186     0.000000   0.000000   )
- (  0.025386  -0.528893    -0.000000   0.305884     0.000000   0.000000   )
-     freq (    6) =      44.615996 [THz] =    1488.229448 [cm-1]
- ( -0.019304  -0.395764     0.019924  -0.684971     0.000000   0.000000   )
- ( -0.011743   0.305398    -0.000000   0.529160     0.000000   0.000000   )
+     freq (    1) =       0.536594 [THz] =      17.898844 [cm-1]
+ ( -0.000000  -0.000000     0.000000  -0.000000     0.701691  -0.000000   )
+ ( -0.000000  -0.000000     0.000000  -0.000000     0.712482   0.000000   )
+     freq (    2) =       3.051849 [THz] =     101.798713 [cm-1]
+ ( -0.610999   0.049437     0.354219  -0.006074    -0.000000  -0.000000   )
+ ( -0.610671   0.031562     0.351364  -0.036813    -0.000000   0.000000   )
+     freq (    3) =       5.078844 [THz] =     169.411988 [cm-1]
+ ( -0.335584   0.113026    -0.593201   0.152589     0.000000   0.000000   )
+ ( -0.344683   0.078880    -0.587191   0.172093     0.000000   0.000000   )
+     freq (    4) =      24.116426 [THz] =     804.437384 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000    -0.796103   0.000000   )
+ (  0.000000   0.000000     0.000000   0.000000     0.605162   0.000000   )
+     freq (    5) =      40.156408 [THz] =    1339.473587 [cm-1]
+ (  0.680417   0.075683    -0.388397  -0.077121     0.000000   0.000000   )
+ ( -0.524411  -0.076097     0.304703   0.029378     0.000000   0.000000   )
+     freq (    6) =      44.588663 [THz] =    1487.317713 [cm-1]
+ (  0.087597   0.386281     0.099071   0.677805     0.000000  -0.000000   )
+ ( -0.041396  -0.302999    -0.091787  -0.521472    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0167      0.0289      0.0000
  **************************************************************************
-     freq (    1) =      -0.045200 [THz] =      -1.507708 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000    -0.706560   0.000000   )
- ( -0.000000  -0.000000     0.000000   0.000000    -0.707653   0.000000   )
-     freq (    2) =       1.607055 [THz] =      53.605571 [cm-1]
- ( -0.612397  -0.007226     0.353339   0.015624     0.000000  -0.000000   )
- ( -0.612023  -0.016242     0.353538   0.000000     0.000000   0.000000   )
-     freq (    3) =       2.607412 [THz] =      86.973888 [cm-1]
- (  0.353589  -0.007142     0.612265   0.010257     0.000000  -0.000000   )
- (  0.353436   0.010623     0.612307   0.000000     0.000000   0.000000   )
-     freq (    4) =      24.120971 [THz] =     804.588974 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000    -0.792079   0.000000   )
- ( -0.000000  -0.000000    -0.000000  -0.000000     0.610418   0.000000   )
-     freq (    5) =      40.272295 [THz] =    1343.339150 [cm-1]
- (  0.685339   0.010778    -0.395348  -0.019881     0.000000  -0.000000   )
- ( -0.528953  -0.017185     0.305633   0.000000    -0.000000   0.000000   )
-     freq (    6) =      43.388044 [THz] =    1447.269368 [cm-1]
- (  0.395816  -0.006440     0.685425   0.010099    -0.000000   0.000000   )
- ( -0.305449  -0.008531    -0.529157  -0.000000     0.000000   0.000000   )
+     freq (    1) =       0.141057 [THz] =       4.705159 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000     0.705648  -0.000000   )
+ (  0.000000  -0.000000    -0.000000  -0.000000     0.708562   0.000000   )
+     freq (    2) =       1.505436 [THz] =      50.215941 [cm-1]
+ ( -0.612462  -0.010264     0.353323   0.017296     0.000000   0.000000   )
+ ( -0.611826  -0.019282     0.353473   0.001654     0.000000   0.000000   )
+     freq (    3) =       2.546035 [THz] =      84.926602 [cm-1]
+ (  0.346319   0.071949     0.594662   0.146508     0.000000  -0.000000   )
+ (  0.342098   0.089229     0.596811   0.136464     0.000000   0.000000   )
+     freq (    4) =      24.228308 [THz] =     808.169354 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000    -0.792839   0.000000   )
+ (  0.000000   0.000000    -0.000000   0.000000     0.609432   0.000000   )
+     freq (    5) =      40.244039 [THz] =    1342.396634 [cm-1]
+ ( -0.685313  -0.005322     0.395442   0.016746    -0.000000   0.000000   )
+ (  0.529189   0.012987    -0.305691   0.002439     0.000000   0.000000   )
+     freq (    6) =      43.361817 [THz] =    1446.394513 [cm-1]
+ ( -0.094133   0.384468    -0.183580   0.660380    -0.000000  -0.000000   )
+ (  0.085739  -0.293354     0.134219  -0.511955    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0000      0.0000      0.0000
  **************************************************************************
-     freq (    1) =       0.000000 [THz] =       0.000015 [cm-1]
- ( -0.541426   0.000000    -0.454817   0.000000     0.000000   0.000000   )
- ( -0.541426   0.000000    -0.454817   0.000000     0.000000   0.000000   )
-     freq (    2) =       0.000001 [THz] =       0.000017 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
- (  0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    3) =       0.000001 [THz] =       0.000020 [cm-1]
- ( -0.454817   0.000000     0.541426  -0.000000     0.000000   0.000000   )
- ( -0.454817   0.000000     0.541426   0.000000     0.000000   0.000000   )
-     freq (    4) =      24.165472 [THz] =     806.073372 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.791623   0.000000   )
- (  0.000000   0.000000     0.000000   0.000000     0.611010   0.000000   )
-     freq (    5) =      40.301540 [THz] =    1344.314687 [cm-1]
- ( -0.016227  -0.000000     0.791457  -0.000000     0.000000   0.000000   )
- (  0.012525  -0.000000    -0.610882   0.000000     0.000000   0.000000   )
-     freq (    6) =      40.301540 [THz] =    1344.314687 [cm-1]
- ( -0.791457   0.000000    -0.016227   0.000000     0.000000   0.000000   )
- (  0.610882  -0.000000     0.012525   0.000000     0.000000   0.000000   )
+     freq (    1) =      -0.000013 [THz] =      -0.000433 [cm-1]
+ (  0.420027   0.000000    -0.568839  -0.000000    -0.000000   0.000000   )
+ (  0.420027  -0.000000    -0.568839   0.000000     0.000000   0.000000   )
+     freq (    2) =      -0.000001 [THz] =      -0.000017 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
+ ( -0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
+     freq (    3) =       0.000022 [THz] =       0.000733 [cm-1]
+ ( -0.568839   0.000000    -0.420027   0.000000    -0.000000  -0.000000   )
+ ( -0.568839   0.000000    -0.420027  -0.000000     0.000000   0.000000   )
+     freq (    4) =      24.268376 [THz] =     809.505904 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000    -0.791623   0.000000   )
+ ( -0.000000   0.000000     0.000000   0.000000     0.611010   0.000000   )
+     freq (    5) =      40.274135 [THz] =    1343.400534 [cm-1]
+ (  0.782307  -0.000000     0.121087  -0.000000    -0.000000   0.000000   )
+ ( -0.603820   0.000000    -0.093460   0.000000     0.000000   0.000000   )
+     freq (    6) =      40.274135 [THz] =    1343.400534 [cm-1]
+ ( -0.121087  -0.000000     0.782307   0.000000    -0.000000   0.000000   )
+ (  0.093460  -0.000000    -0.603820   0.000000     0.000000   0.000000   )
  **************************************************************************
diff --git a/user_static/data/BN/q2r.in b/user_static/data/BN/q2r.in
old mode 100644
new mode 100755
index f62e1c9..3adcee6
--- a/user_static/data/BN/q2r.in
+++ b/user_static/data/BN/q2r.in
@@ -3,4 +3,5 @@
   fildyn = 'DYN_MAT/dynamical-matrix-'
   flfrc = 'real_space_force_constants.dat'
   zasr = 'simple'
+  prt_lr = .true.
 /
diff --git a/user_static/data/BN/real_space_force_constants.dat b/user_static/data/BN/real_space_force_constants.dat
old mode 100644
new mode 100755
index 6c7bdd8..d05bb4b
--- a/user_static/data/BN/real_space_force_constants.dat
+++ b/user_static/data/BN/real_space_force_constants.dat
@@ -20,3638 +20,3638 @@
       0.0000000      0.0000000     -0.2300446
   10  10   1
    1   1   1   1
-   1   1   1   1.04691524063E+00
-   2   1   1  -3.66689485199E-02
-   3   1   1   8.01816058132E-04
-   4   1   1   6.25276496591E-04
-   5   1   1   2.61877393175E-04
-   6   1   1   1.28005192995E-04
-   7   1   1   2.61877393175E-04
-   8   1   1   6.25276496591E-04
-   9   1   1   8.01816058132E-04
-  10   1   1  -3.66689485199E-02
-   1   2   1   9.20170756542E-03
-   2   2   1   9.20171131454E-03
-   3   2   1  -6.24906057577E-04
-   4   2   1   3.73859756332E-04
-   5   2   1   1.35905416740E-04
-   6   2   1   2.10410755964E-04
-   7   2   1   2.10412265748E-04
-   8   2   1   1.35903363977E-04
-   9   2   1   3.73861140316E-04
-  10   2   1  -6.24904860162E-04
-   1   3   1   3.11907794034E-03
-   2   3   1  -7.45699564249E-03
-   3   3   1   3.11907280724E-03
-   4   3   1   5.10976573708E-04
-   5   3   1   1.57939741383E-04
-   6   3   1   1.92421383129E-04
-   7   3   1   2.38046059381E-05
-   8   3   1   1.92421257329E-04
-   9   3   1   1.57942448582E-04
-  10   3   1   5.10970771827E-04
-   1   4   1   4.30790942771E-04
-   2   4   1  -8.79371684332E-04
-   3   4   1  -8.79364498468E-04
-   4   4   1   4.30789432987E-04
-   5   4   1   2.95697771284E-04
-   6   4   1   1.21020912999E-04
-   7   4   1   9.74547181653E-05
-   8   4   1   9.74560413797E-05
-   9   4   1   1.21017163882E-04
-  10   4   1   2.95701394601E-04
-   1   5   1   1.17684860429E-04
-   2   5   1  -1.20751415142E-04
-   3   5   1  -3.81518629561E-04
-   4   5   1  -1.20757091223E-04
-   5   5   1   1.17689993529E-04
-   6   5   1   1.15048475462E-04
-   7   5   1   4.20638236346E-05
-   8   5   1   1.61274890071E-05
-   9   5   1   4.20662495366E-05
-  10   5   1   1.15048601262E-04
-   1   6   1   6.21821747079E-05
-   2   6   1   3.51703698004E-05
-   3   6   1  -5.30430404275E-05
-   4   6   1  -5.30394171107E-05
-   5   6   1   3.51717537842E-05
-   6   6   1   6.21776960420E-05
-   7   6   1   3.51717537842E-05
-   8   6   1  -5.30394171107E-05
-   9   6   1  -5.30430404275E-05
-  10   6   1   3.51703698004E-05
-   1   7   1   1.17684860429E-04
-   2   7   1   1.15048601262E-04
-   3   7   1   4.20662495366E-05
-   4   7   1   1.61274890071E-05
-   5   7   1   4.20638236346E-05
-   6   7   1   1.15048475462E-04
-   7   7   1   1.17689993529E-04
-   8   7   1  -1.20757091223E-04
-   9   7   1  -3.81518629561E-04
-  10   7   1  -1.20751415142E-04
-   1   8   1   4.30790942771E-04
-   2   8   1   2.95701394601E-04
-   3   8   1   1.21017163882E-04
-   4   8   1   9.74560413797E-05
-   5   8   1   9.74547181653E-05
-   6   8   1   1.21020912999E-04
-   7   8   1   2.95697771284E-04
-   8   8   1   4.30789432987E-04
-   9   8   1  -8.79364498468E-04
-  10   8   1  -8.79371684332E-04
-   1   9   1   3.11907794034E-03
-   2   9   1   5.10970771827E-04
-   3   9   1   1.57942448582E-04
-   4   9   1   1.92421257329E-04
-   5   9   1   2.38046059381E-05
-   6   9   1   1.92421383129E-04
-   7   9   1   1.57939741383E-04
-   8   9   1   5.10976573708E-04
-   9   9   1   3.11907280724E-03
-  10   9   1  -7.45699564249E-03
-   1  10   1   9.20170756542E-03
-   2  10   1  -6.24904860162E-04
-   3  10   1   3.73861140316E-04
-   4  10   1   1.35903363977E-04
-   5  10   1   2.10412265748E-04
-   6  10   1   2.10410755964E-04
-   7  10   1   1.35905416740E-04
-   8  10   1   3.73859756332E-04
-   9  10   1  -6.24906057577E-04
-  10  10   1   9.20171131454E-03
+   1   1   1   1.04691524063E+00  -2.10005672265E-02
+   2   1   1  -3.66689485199E-02  -5.16532937759E-02
+   3   1   1   8.01816058132E-04  -1.20712378510E-02
+   4   1   1   6.25276496591E-04  -5.30416900075E-03
+   5   1   1   2.61877393175E-04  -3.28878680028E-03
+   6   1   1   1.28005192995E-04  -2.79320859299E-03
+   7   1   1   2.61877393175E-04  -3.28878680028E-03
+   8   1   1   6.25276496591E-04  -5.30416900075E-03
+   9   1   1   8.01816058132E-04  -1.20712378510E-02
+  10   1   1  -3.66689485199E-02  -5.16532937759E-02
+   1   2   1   9.20170756542E-03   1.71735801447E-02
+   2   2   1   9.20171131454E-03   1.71735763956E-02
+   3   2   1  -6.24906057577E-04  -9.52296948292E-03
+   4   2   1   3.73859756332E-04  -5.65969005541E-03
+   5   2   1   1.35905416740E-04  -3.48086278603E-03
+   6   2   1   2.10410755964E-04  -2.65470189523E-03
+   7   2   1   2.10412265748E-04  -2.65470340502E-03
+   8   2   1   1.35903363977E-04  -3.48086073327E-03
+   9   2   1   3.73861140316E-04  -5.65969143940E-03
+  10   2   1  -6.24904860162E-04  -9.52297068033E-03
+   1   3   1   3.11907794034E-03   2.62634015243E-03
+   2   3   1  -7.45699564249E-03   1.08387085493E-02
+   3   3   1   3.11907280724E-03   2.62634528553E-03
+   4   3   1   5.10976573708E-04  -2.32686498565E-03
+   5   3   1   1.57939741383E-04  -2.55928412418E-03
+   6   3   1   1.92421383129E-04  -2.15203632060E-03
+   7   3   1   2.38046059382E-05  -1.98049798619E-03
+   8   3   1   1.92421257329E-04  -2.15203619480E-03
+   9   3   1   1.57942448582E-04  -2.55928683138E-03
+  10   3   1   5.10970771827E-04  -2.32685918377E-03
+   1   4   1   4.30790942771E-04   4.96969647137E-04
+   2   4   1  -8.79371684332E-04   3.08683585362E-03
+   3   4   1  -8.79364498468E-04   3.08682866776E-03
+   4   4   1   4.30789432987E-04   4.96971156921E-04
+   5   4   1   2.95697771284E-04  -9.97868672202E-04
+   6   4   1   1.21020912999E-04  -1.30915547373E-03
+   7   4   1   9.74547181653E-05  -1.27680237767E-03
+   8   4   1   9.74560413797E-05  -1.27680370088E-03
+   9   4   1   1.21017163882E-04  -1.30915172461E-03
+  10   4   1   2.95701394601E-04  -9.97872295519E-04
+   1   5   1   1.17684860429E-04  -8.27436531966E-05
+   2   5   1  -1.20751415142E-04   7.95137027083E-04
+   3   5   1  -3.81518629561E-04   1.32706080981E-03
+   4   5   1  -1.20757091223E-04   7.95142703163E-04
+   5   5   1   1.17689993529E-04  -8.27487862967E-05
+   6   5   1   1.15048475462E-04  -5.25997837988E-04
+   7   5   1   4.20638236346E-05  -5.77094640837E-04
+   8   5   1   1.61274890071E-05  -5.45647195846E-04
+   9   5   1   4.20662495366E-05  -5.77097066739E-04
+  10   5   1   1.15048601262E-04  -5.25997963787E-04
+   1   6   1   6.21821747077E-05  -2.19942774708E-04
+   2   6   1   3.51703698004E-05  -7.04273611371E-05
+   3   6   1  -5.30430404275E-05   1.80397831764E-04
+   4   6   1  -5.30394171108E-05   1.80394208447E-04
+   5   6   1   3.51717537842E-05  -7.04287451209E-05
+   6   6   1   6.21776960420E-05  -2.19938296042E-04
+   7   6   1   3.51717537842E-05  -7.04287451209E-05
+   8   6   1  -5.30394171108E-05   1.80394208447E-04
+   9   6   1  -5.30430404275E-05   1.80397831764E-04
+  10   6   1   3.51703698004E-05  -7.04273611371E-05
+   1   7   1   1.17684860429E-04  -8.27436531966E-05
+   2   7   1   1.15048601262E-04  -5.25997963787E-04
+   3   7   1   4.20662495366E-05  -5.77097066739E-04
+   4   7   1   1.61274890071E-05  -5.45647195846E-04
+   5   7   1   4.20638236346E-05  -5.77094640837E-04
+   6   7   1   1.15048475462E-04  -5.25997837988E-04
+   7   7   1   1.17689993529E-04  -8.27487862967E-05
+   8   7   1  -1.20757091223E-04   7.95142703163E-04
+   9   7   1  -3.81518629561E-04   1.32706080981E-03
+  10   7   1  -1.20751415142E-04   7.95137027083E-04
+   1   8   1   4.30790942771E-04   4.96969647137E-04
+   2   8   1   2.95701394601E-04  -9.97872295519E-04
+   3   8   1   1.21017163882E-04  -1.30915172461E-03
+   4   8   1   9.74560413797E-05  -1.27680370088E-03
+   5   8   1   9.74547181653E-05  -1.27680237767E-03
+   6   8   1   1.21020912999E-04  -1.30915547373E-03
+   7   8   1   2.95697771284E-04  -9.97868672202E-04
+   8   8   1   4.30789432987E-04   4.96971156921E-04
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diff --git a/user_static/data/BN/scf.in b/user_static/data/BN/scf.in
old mode 100644
new mode 100755
diff --git a/user_static/data/BN/scf.out b/user_static/data/BN/scf.out
old mode 100644
new mode 100755
diff --git a/user_static/data/BN/uuids.json b/user_static/data/BN/uuids.json
old mode 100644
new mode 100755
diff --git a/user_static/data/Bi.json b/user_static/data/Bi.json
index 3014c5a..f0c26ee 100644
--- a/user_static/data/Bi.json
+++ b/user_static/data/Bi.json
@@ -1 +1 @@
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\ No newline at end of file
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-0.0]], [[0.603086, -0.057423], [-0.348192, -0.09946], [0.043132, 0.0]]], [[[0.077926, -0.339184], [-0.044991, -0.587484], [0.178102, -0.0]], [[0.077926, 0.339184], [-0.044991, 0.587484], [0.178102, 0.0]]], [[[0.053691, -0.057465], [-0.030998, -0.099533], [-0.694944, 0.0]], [[-0.053691, -0.057465], [0.030998, -0.099533], [0.694944, 0.0]]]], [[[[-0.072448, 0.347648], [0.041828, 0.602144], [-0.0978, 0.0]], [[0.072448, 0.347648], [-0.041828, 0.602144], [0.0978, 0.0]]], [[[-0.608331, -0.039552], [0.35122, -0.068509], [-0.017875, 0.0]], [[-0.608331, 0.039554], [0.35122, 0.068508], [-0.017875, 0.0]]], [[[-0.02948, 0.073064], [0.01702, 0.12655], [0.691005, -0.0]], [[-0.02948, -0.073064], [0.01702, -0.12655], [0.691005, 0.0]]], [[[-0.60671, -0.044622], [0.350284, -0.077286], [-0.035209, -0.0]], [[0.60671, -0.044621], [-0.350284, -0.077287], [0.035209, 0.0]]], [[[0.063749, -0.343653], [-0.036806, -0.595224], [0.148971, -0.0]], [[0.063749, 0.343653], [-0.036806, 0.595224], [0.148971, 0.0]]], [[[0.040672, -0.046365], [-0.023482, -0.080307], [-0.699425, 0.0]], [[-0.040672, -0.046365], [0.023482, -0.080307], [0.699425, 0.0]]]], [[[[-0.054908, 0.350149], [0.031701, 0.606475], [-0.074589, 0.0]], [[0.054908, 0.350149], [-0.031701, 0.606475], [0.074589, 0.0]]], [[[-0.609958, -0.030567], [0.35216, -0.052947], [-0.014045, 0.0]], [[-0.609958, 0.030569], [0.35216, 0.052945], [-0.014045, 0.0]]], [[[-0.020899, 0.058968], [0.012066, 0.102136], [0.696784, -0.0]], [[-0.020899, -0.058968], [0.012066, -0.102136], [0.696784, 0.0]]], [[[-0.609266, -0.033204], [0.35176, -0.057512], [-0.025485, 0.0]], [[0.609266, -0.033205], [-0.35176, -0.057511], [0.025485, 0.0]]], [[[0.050144, -0.347258], [-0.028951, -0.601469], [0.119558, -0.0]], [[0.050144, 0.347258], [-0.028951, 0.601469], [0.119558, 0.0]]], [[[0.027925, -0.035963], [-0.016122, -0.06229], [-0.7027, 0.0]], [[-0.027925, -0.035963], [0.016122, -0.06229], [0.7027, 0.0]]]], [[[[-0.039186, 0.351809], [0.022624, 0.609351], [-0.053616, 0.0]], [[0.039186, 0.351809], [-0.022624, 0.609351], [0.053616, 0.0]]], [[[-0.611115, -0.02217], [0.352827, -0.038403], [-0.009246, 0.0]], [[-0.611115, 0.022173], [0.352828, 0.038401], [-0.009246, 0.0]]], [[[-0.01281, 0.044584], [0.007396, 0.077222], [0.701306, -0.0]], [[-0.01281, -0.044584], [0.007396, -0.077222], [0.701306, 0.0]]], [[[-0.610893, -0.023277], [0.352699, -0.04032], [-0.015671, 0.0]], [[0.610893, -0.02328], [-0.352699, -0.040319], [0.015671, 0.0]]], [[[0.037077, -0.35003], [-0.021407, -0.606269], [0.089912, -0.0]], [[0.037077, 0.35003], [-0.021406, 0.606269], [0.089912, 0.0]]], [[[0.016562, -0.026242], [-0.009562, -0.045452], [-0.704897, 0.0]], [[-0.016562, -0.026242], [0.009562, -0.045452], [0.704897, 0.0]]]], [[[[0.025101, -0.352833], [-0.014492, -0.611125], [0.03457, -0.0]], [[-0.025101, -0.352833], [0.014492, -0.611125], [-0.03457, 0.0]]], [[[-0.611854, -0.014364], [0.353254, -0.024884], [-0.004591, 0.0]], [[-0.611854, 0.014368], [0.353254, 0.024882], [-0.004591, 0.0]]], [[[-0.006072, 0.029918], [0.003506, 0.051819], [0.704536, -0.0]], [[-0.006072, -0.029918], [0.003506, -0.051819], [0.704536, 0.0]]], [[[-0.61181, -0.014685], [0.353229, -0.025445], [-0.007394, 0.0]], [[0.61181, -0.014694], [-0.353229, -0.02544], [0.007394, 0.0]]], [[[0.024456, -0.351993], [-0.01412, -0.609668], [0.06007, -0.0]], [[0.024456, 0.351993], [-0.014119, 0.609668], [0.06007, 0.0]]], [[[0.007634, -0.017118], [-0.004407, -0.029648], [-0.706223, 0.0]], [[-0.007634, -0.017118], [0.004407, -0.029648], [0.706223, 0.0]]]], [[[[0.01223, -0.353382], [-0.007061, -0.612075], [0.016921, -0.0]], [[-0.01223, -0.353382], [0.007061, -0.612075], [-0.016921, 0.0]]], [[[-0.61225, -0.007042], [0.353483, -0.012206], [-0.001226, 0.0]], [[-0.61225, 0.00705], [0.353483, 0.012201], [-0.001226, 0.0]]], [[[-0.00158, 0.015023], [0.000912, 0.026021], [0.706466, -0.0]], [[-0.00158, -0.015023], [0.000912, -0.026021], [0.706466, 0.0]]], [[[-0.612246, -0.007053], [0.353483, -0.012292], [-0.001913, 0.0]], [[0.612246, -0.007119], [-0.353484, -0.012254], [0.001913, 0.0]]], [[[0.012148, -0.353166], [-0.007014, -0.611696], [0.030077, -0.0]], [[0.012148, 0.353166], [-0.007013, 0.611696], [0.030077, 0.0]]], [[[0.001949, -0.008439], [-0.001125, -0.014618], [-0.706902, 0.0]], [[-0.001949, -0.008439], [0.001125, -0.014618], [0.706902, 0.0]]]], [[[[0.604681, 0.0], [0.365764, 0.0], [-0.024042, 0.0]], [[0.604681, 0.0], [0.365764, 0.0], [-0.024042, 0.0]]], [[[-0.361266, 0.0], [0.586829, 0.0], [-0.158489, 0.0]], [[-0.361266, 0.0], [0.586829, 0.0], [-0.158489, 0.0]]], [[[-0.062029, 0.0], [0.147815, 0.0], [0.688697, 0.0]], [[-0.062029, 0.0], [0.147815, 0.0], [0.688697, 0.0]]], [[[-0.706357, 0.0], [-0.032557, 0.0], [0.0, 0.0]], [[0.706357, 0.0], [0.032557, 0.0], [-0.0, 0.0]]], [[[0.032557, 0.0], [-0.706357, 0.0], [-0.0, 0.0]], [[-0.032557, 0.0], [0.706357, 0.0], [0.0, 0.0]]], [[[-0.0, 0.0], [0.0, 0.0], [-0.707107, 0.0]], [[0.0, 0.0], [-0.0, 0.0], [0.707107, 0.0]]]]]}
\ No newline at end of file
diff --git a/user_static/data/Bi/DYN_MAT/dynamical-matrix-0 b/user_static/data/Bi/DYN_MAT/dynamical-matrix-0
old mode 100644
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diff --git a/user_static/data/Bi/DYN_MAT/dynamical-matrix-1 b/user_static/data/Bi/DYN_MAT/dynamical-matrix-1
old mode 100644
new mode 100755
diff --git a/user_static/data/Bi/DYN_MAT/dynamical-matrix-2 b/user_static/data/Bi/DYN_MAT/dynamical-matrix-2
old mode 100644
new mode 100755
diff --git a/user_static/data/Bi/DYN_MAT/dynamical-matrix-3 b/user_static/data/Bi/DYN_MAT/dynamical-matrix-3
old mode 100644
new mode 100755
diff --git a/user_static/data/Bi/DYN_MAT/dynamical-matrix-4 b/user_static/data/Bi/DYN_MAT/dynamical-matrix-4
old mode 100644
new mode 100755
diff --git a/user_static/data/Bi/DYN_MAT/dynamical-matrix-5 b/user_static/data/Bi/DYN_MAT/dynamical-matrix-5
old mode 100644
new mode 100755
diff --git a/user_static/data/Bi/DYN_MAT/dynamical-matrix-6 b/user_static/data/Bi/DYN_MAT/dynamical-matrix-6
old mode 100644
new mode 100755
diff --git a/user_static/data/Bi/DYN_MAT/dynamical-matrix-7 b/user_static/data/Bi/DYN_MAT/dynamical-matrix-7
old mode 100644
new mode 100755
diff --git a/user_static/data/Bi/matdyn.frq b/user_static/data/Bi/matdyn.frq
new file mode 100755
index 0000000..144ef41
--- /dev/null
+++ b/user_static/data/Bi/matdyn.frq
@@ -0,0 +1,123 @@
+ &plot nbnd=   6, nks=  61 /
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+   13.3460   33.7149   37.0002  108.0155  112.2982  125.7072
+            0.166667  0.288675  0.000000
+   11.5088   31.6084   36.8598  108.2953  112.0317  127.1585
+            0.150000  0.259808  0.000000
+    9.7831   29.2916   36.1583  108.6018  111.8740  128.7022
+            0.133333  0.230940  0.000000
+    8.1706   26.7384   34.8163  108.9693  111.8294  130.3514
+            0.116667  0.202073  0.000000
+    6.6550   23.9372   32.7609  109.4300  111.8902  132.1097
+            0.100000  0.173205  0.000000
+    5.2205   20.8987   29.9446  109.9963  112.0360  133.9564
+            0.083333  0.144338  0.000000
+    3.8695   17.6557   26.3626  110.6481  112.2363  135.8350
+            0.066667  0.115470  0.000000
+    2.6308   14.2564   22.0609  111.3330  112.4562  137.6500
+            0.050000  0.086603  0.000000
+    1.5583   10.7528   17.1326  111.9779  112.6626  139.2741
+            0.033333  0.057735  0.000000
+    0.7204    7.1901   11.7079  112.5059  112.8285  140.5672
+            0.016667  0.028868  0.000000
+    0.1846    3.5999    5.9410  112.8515  112.9351  141.4026
+            0.000000  0.000000  0.000000
+   -0.0000    0.0000    0.0000  112.9717  112.9717  141.6916
diff --git a/user_static/data/Bi/matdyn.frq.gp b/user_static/data/Bi/matdyn.frq.gp
new file mode 100755
index 0000000..4624a04
--- /dev/null
+++ b/user_static/data/Bi/matdyn.frq.gp
@@ -0,0 +1,61 @@
+  0.000000      -0.0000    0.0000    0.0000  112.9717  112.9717  141.6916
+  0.028868       0.1388    3.1080    5.1573  112.8814  112.9441  141.4743
+  0.057735       0.5457    6.1518   10.2363  112.6193  112.8628  140.8407
+  0.086603       1.1933    9.0679   15.1580  112.2113  112.7322  139.8433
+  0.115470       2.0406   11.7950   19.8421  111.6974  112.5611  138.5637
+  0.144338       3.0392   14.2763   24.2080  111.1270  112.3633  137.1033
+  0.173205       4.1412   16.4639   28.1770  110.5526  112.1587  135.5716
+  0.202073       5.3070   18.3227   31.6760  110.0228  111.9726  134.0731
+  0.230940       6.5131   19.8351   34.6430  109.5758  111.8343  132.6944
+  0.259808       7.7570   21.0032   37.0336  109.2337  111.7717  131.4952
+  0.288675       9.0573   21.8487   38.8266  109.0016  111.8057  130.5038
+  0.317543      10.4485   22.4099   40.0264  108.8685  111.9438  129.7200
+  0.346410      11.9701   22.7365   40.6625  108.8122  112.1762  129.1228
+  0.375278      13.6518   22.8840   40.7842  108.8054  112.4774  128.6800
+  0.404145      15.5023   22.9074   40.4539  108.8222  112.8118  128.3576
+  0.433013      17.5010   22.8566   39.7415  108.8424  113.1420  128.1253
+  0.461880      19.5941   22.7726   38.7241  108.8543  113.4364  127.9601
+  0.490748      21.6880   22.6854   37.4955  108.8550  113.6735  127.8454
+  0.519615      22.6141   23.6270   36.1968  108.8479  113.8433  127.7704
+  0.548483      22.5687   25.1297   35.0893  108.8397  113.9439  127.7279
+  0.577350      22.5532   25.7332   34.6196  108.8361  113.9771  127.7142
+  0.594017      22.6960   25.7296   34.6489  108.8129  113.9855  127.6399
+  0.610684      23.1061   25.7194   34.7407  108.7447  114.0104  127.4195
+  0.627350      23.7313   25.7041   34.9064  108.6352  114.0509  127.0607
+  0.644017      24.4955   25.6860   35.1641  108.4903  114.1061  126.5759
+  0.660684      25.3114   25.6681   35.5351  108.3171  114.1748  125.9818
+  0.677350      25.6534   26.0953   36.0375  108.1237  114.2564  125.2985
+  0.694017      25.6448   26.7822   36.6758  107.9186  114.3504  124.5486
+  0.710684      25.6447   27.3368   37.4333  107.7098  114.4568  123.7562
+  0.727350      25.6552   27.7531   38.2720  107.5048  114.5759  122.9454
+  0.744017      25.6777   28.0451   39.1428  107.3102  114.7082  122.1392
+  0.760684      25.7137   28.2347   39.9971  107.1312  114.8541  121.3585
+  0.777350      25.7647   28.3422   40.7947  106.9718  115.0143  120.6205
+  0.794017      25.8327   28.3834   41.5072  106.8343  115.1893  119.9379
+  0.810684      25.9207   28.3680   42.1178  106.7198  115.3792  119.3189
+  0.827350      26.0329   28.3010   42.6195  106.6280  115.5843  118.7665
+  0.844017      26.1748   28.1837   43.0129  106.5577  115.8048  118.2792
+  0.860684      26.3532   28.0152   43.3037  106.5069  116.0404  117.8518
+  0.877350      26.5754   27.7933   43.5007  106.4734  116.2914  117.4761
+  0.894017      26.8492   27.5159   43.6128  106.4547  116.5578  117.1423
+  0.910684      27.1814   27.1814   43.6487  106.4489  116.8399  116.8399
+  0.944017      26.3394   28.0405   43.5146  106.4698  116.2908  117.4535
+  0.977350      25.2740   29.1634   43.1224  106.5300  115.7662  118.1404
+  1.010684      24.0003   30.5074   42.4704  106.6311  115.2326  118.9129
+  1.044017      22.5344   31.9784   41.5541  106.7778  114.6840  119.7848
+  1.077350      20.8931   33.4512   40.3838  106.9713  114.1324  120.7657
+  1.110684      19.1024   34.7950   38.9872  107.2058  113.5972  121.8573
+  1.144017      17.2056   35.8940   37.3977  107.4676  113.0996  123.0522
+  1.177350      15.2640   35.6391   36.6546  107.7410  112.6601  124.3385
+  1.210684      13.3460   33.7149   37.0002  108.0155  112.2982  125.7072
+  1.244017      11.5088   31.6084   36.8598  108.2953  112.0317  127.1585
+  1.277350       9.7831   29.2916   36.1583  108.6018  111.8740  128.7022
+  1.310684       8.1706   26.7384   34.8163  108.9693  111.8294  130.3514
+  1.344017       6.6550   23.9372   32.7609  109.4300  111.8902  132.1097
+  1.377350       5.2205   20.8987   29.9446  109.9963  112.0360  133.9564
+  1.410684       3.8695   17.6557   26.3626  110.6481  112.2363  135.8350
+  1.444017       2.6308   14.2564   22.0609  111.3330  112.4562  137.6500
+  1.477350       1.5583   10.7528   17.1326  111.9779  112.6626  139.2741
+  1.510684       0.7204    7.1901   11.7079  112.5059  112.8285  140.5672
+  1.544017       0.1846    3.5999    5.9410  112.8515  112.9351  141.4026
+  1.577350      -0.0000    0.0000    0.0000  112.9717  112.9717  141.6916
diff --git a/user_static/data/Bi/matdyn.in b/user_static/data/Bi/matdyn.in
old mode 100644
new mode 100755
index c6f5410..461f5fe
--- a/user_static/data/Bi/matdyn.in
+++ b/user_static/data/Bi/matdyn.in
@@ -1,9 +1,10 @@
 &INPUT
-asr = 'simple'
+asr = 'all'
+read_lr = .true.
 loto_2d = .true.
 fldos = ''
 flfrc = 'real_space_force_constants.dat'
-flfrq = ''
+flfrq = 'matdyn.frq'
 flvec = 'matdyn.modes'
 q_in_cryst_coord = .true.
 q_in_band_form = .true.
diff --git a/user_static/data/Bi/matdyn.modes b/user_static/data/Bi/matdyn.modes
old mode 100644
new mode 100755
index d4d3947..6e9e703
--- a/user_static/data/Bi/matdyn.modes
+++ b/user_static/data/Bi/matdyn.modes
@@ -3,1401 +3,1401 @@
  q =       0.0000      0.0000      0.0000
  **************************************************************************
      freq (    1) =      -0.000000 [THz] =      -0.000002 [cm-1]
- ( -0.462162   0.000000     0.535051   0.000000    -0.011222   0.000000   )
- ( -0.462162   0.000000     0.535051   0.000000    -0.011222   0.000000   )
-     freq (    2) =      -0.000000 [THz] =      -0.000001 [cm-1]
- (  0.535158   0.000000     0.461955   0.000000    -0.014278   0.000000   )
- (  0.535158   0.000000     0.461955   0.000000    -0.014278   0.000000   )
+ ( -0.361266   0.000000     0.586829   0.000000    -0.158489   0.000000   )
+ ( -0.361266   0.000000     0.586829   0.000000    -0.158489   0.000000   )
+     freq (    2) =       0.000000 [THz] =       0.000001 [cm-1]
+ (  0.604681   0.000000     0.365764   0.000000    -0.024042   0.000000   )
+ (  0.604681   0.000000     0.365764   0.000000    -0.024042   0.000000   )
      freq (    3) =       0.000000 [THz] =       0.000002 [cm-1]
- ( -0.003472   0.000000    -0.017826   0.000000    -0.706874   0.000000   )
- ( -0.003472   0.000000    -0.017826   0.000000    -0.706874   0.000000   )
-     freq (    4) =       3.385865 [THz] =     112.940305 [cm-1]
- (  0.191061   0.000000    -0.680805   0.000000     0.000000   0.000000   )
- ( -0.191061   0.000000     0.680805   0.000000    -0.000000   0.000000   )
-     freq (    5) =       3.385865 [THz] =     112.940305 [cm-1]
- (  0.680805   0.000000     0.191061   0.000000    -0.000000   0.000000   )
- ( -0.680805   0.000000    -0.191061   0.000000     0.000000   0.000000   )
-     freq (    6) =       4.245123 [THz] =     141.602073 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000    -0.707107   0.000000   )
- ( -0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
+ ( -0.062029   0.000000     0.147815   0.000000     0.688697   0.000000   )
+ ( -0.062029   0.000000     0.147815   0.000000     0.688697   0.000000   )
+     freq (    4) =       3.386807 [THz] =     112.971719 [cm-1]
+ (  0.032557   0.000000    -0.706357   0.000000    -0.000000   0.000000   )
+ ( -0.032557   0.000000     0.706357   0.000000     0.000000   0.000000   )
+     freq (    5) =       3.386807 [THz] =     112.971720 [cm-1]
+ ( -0.706357   0.000000    -0.032557   0.000000     0.000000   0.000000   )
+ (  0.706357   0.000000     0.032557   0.000000    -0.000000   0.000000   )
+     freq (    6) =       4.247806 [THz] =     141.691569 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
+ (  0.000000   0.000000    -0.000000   0.000000     0.707107   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0250      0.0144      0.0000
  **************************************************************************
-     freq (    1) =       0.015359 [THz] =       0.512318 [cm-1]
- ( -0.004479   0.021993    -0.002587   0.012698     0.705671   0.036827   )
- ( -0.003326  -0.022196    -0.001921  -0.012815     0.706632   0.000000   )
-     freq (    2) =       0.090184 [THz] =       3.008203 [cm-1]
- ( -0.353439  -0.008991     0.612174   0.015572     0.000001   0.000000   )
- ( -0.353544  -0.002683     0.612355   0.004647     0.000001   0.000000   )
-     freq (    3) =       0.152787 [THz] =       5.096435 [cm-1]
- (  0.096357   0.604604     0.055632   0.349069    -0.013831   0.005900   )
- (  0.148601   0.593926     0.085795   0.342904     0.015036   0.000000   )
-     freq (    4) =       3.383114 [THz] =     112.848545 [cm-1]
- ( -0.007155  -0.353481     0.012393   0.612247     0.000000  -0.000000   )
- (  0.013461   0.353297    -0.023315  -0.611928     0.000000   0.000000   )
-     freq (    5) =       3.384932 [THz] =     112.909189 [cm-1]
- (  0.007910  -0.611915     0.004567  -0.353290     0.025687  -0.001569   )
- (  0.045205   0.610295     0.026099   0.352354     0.025735   0.000000   )
-     freq (    6) =       4.238608 [THz] =     141.384754 [cm-1]
- (  0.002140  -0.012567     0.001235  -0.007256    -0.705991  -0.036879   )
- ( -0.001481  -0.012662    -0.000855  -0.007310     0.706954   0.000000   )
+     freq (    1) =       0.004162 [THz] =       0.138817 [cm-1]
+ ( -0.001695   0.022497    -0.000979   0.012989     0.705659   0.036962   )
+ ( -0.000516  -0.022555    -0.000298  -0.013022     0.706627   0.000000   )
+     freq (    2) =       0.093175 [THz] =       3.107979 [cm-1]
+ ( -0.185239   0.301142     0.320843  -0.521593    -0.000000  -0.000000   )
+ ( -0.179830   0.304403     0.311474  -0.527241     0.000000   0.000000   )
+     freq (    3) =       0.154612 [THz] =       5.157302 [cm-1]
+ ( -0.036378   0.611159    -0.021003   0.352854    -0.014620  -0.000470   )
+ (  0.016722   0.612013     0.009654   0.353346     0.014628   0.000000   )
+     freq (    4) =       3.384098 [THz] =     112.881369 [cm-1]
+ ( -0.026515  -0.352556     0.045925   0.610649    -0.000000   0.000000   )
+ (  0.032809   0.352026    -0.056827  -0.609731    -0.000000   0.000000   )
+     freq (    5) =       3.385980 [THz] =     112.944130 [cm-1]
+ (  0.008507  -0.611897     0.004912  -0.353277     0.026045  -0.001539   )
+ (  0.044594   0.610330     0.025747   0.352371     0.026091   0.000000   )
+     freq (    6) =       4.241293 [THz] =     141.474304 [cm-1]
+ (  0.002133  -0.012550     0.001232  -0.007246    -0.705991  -0.036878   )
+ ( -0.001476  -0.012644    -0.000852  -0.007300     0.706954   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0500      0.0289      0.0000
  **************************************************************************
-     freq (    1) =       0.031345 [THz] =       1.045552 [cm-1]
- ( -0.009289   0.043638    -0.005364   0.025194     0.701408   0.073297   )
- ( -0.004704  -0.044367    -0.002717  -0.025615     0.705228   0.000000   )
-     freq (    2) =       0.178637 [THz] =       5.958704 [cm-1]
- ( -0.353104  -0.017835     0.611593   0.030892     0.000001   0.000000   )
- ( -0.353508  -0.005664     0.612294   0.009810     0.000001   0.000000   )
-     freq (    3) =       0.303355 [THz] =      10.118838 [cm-1]
- ( -0.011355   0.611716    -0.006556   0.353175    -0.029709   0.004122   )
- (  0.095310   0.604352     0.055027   0.348923     0.029994   0.000000   )
-     freq (    4) =       3.375136 [THz] =     112.582429 [cm-1]
- ( -0.013566  -0.353293     0.023497   0.611921     0.000000  -0.000000   )
- (  0.025726   0.352617    -0.044558  -0.610749     0.000000   0.000000   )
-     freq (    5) =       3.382201 [THz] =     112.818085 [cm-1]
- (  0.016162  -0.610518     0.009331  -0.352483     0.051335  -0.006294   )
- (  0.090338   0.604014     0.052157   0.348728     0.051720   0.000000   )
-     freq (    6) =       4.219607 [THz] =     140.750955 [cm-1]
- (  0.008573  -0.024837     0.004949  -0.014340    -0.702686  -0.072884   )
- ( -0.005964  -0.025589    -0.003444  -0.014774     0.706456   0.000000   )
+     freq (    1) =       0.016359 [THz] =       0.545682 [cm-1]
+ ( -0.006731   0.044571    -0.003886   0.025733     0.701342   0.073555   )
+ ( -0.002046  -0.045030    -0.001181  -0.025998     0.705188   0.000000   )
+     freq (    2) =       0.184426 [THz] =       6.151778 [cm-1]
+ ( -0.284262   0.210227     0.492355  -0.364123     0.000000  -0.000000   )
+ ( -0.276844   0.219903     0.479508  -0.380883     0.000000   0.000000   )
+     freq (    3) =       0.306877 [THz] =      10.236321 [cm-1]
+ ( -0.073844   0.607358    -0.042634   0.350659    -0.029671  -0.002011   )
+ (  0.032601   0.610961     0.018822   0.352739     0.029739   0.000000   )
+     freq (    4) =       3.376240 [THz] =     112.619261 [cm-1]
+ ( -0.164349  -0.313032     0.284662   0.542188    -0.000000   0.000000   )
+ (  0.175045   0.307179    -0.303187  -0.532051    -0.000000   0.000000   )
+     freq (    5) =       3.383541 [THz] =     112.862769 [cm-1]
+ (  0.017241  -0.610447     0.009954  -0.352442     0.052004  -0.006187   )
+ (  0.089233   0.604136     0.051519   0.348798     0.052370   0.000000   )
+     freq (    6) =       4.222297 [THz] =     140.840680 [cm-1]
+ (  0.008550  -0.024805     0.004936  -0.014321    -0.702688  -0.072880   )
+ ( -0.005945  -0.025555    -0.003432  -0.014754     0.706457   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0750      0.0433      0.0000
  **************************************************************************
-     freq (    1) =       0.048456 [THz] =       1.616325 [cm-1]
- ( -0.017178   0.064604    -0.009919   0.037299     0.694367   0.109068   )
- ( -0.006945  -0.066487    -0.004011  -0.038387     0.702881   0.000000   )
-     freq (    2) =       0.263628 [THz] =       8.793677 [cm-1]
- ( -0.352562  -0.026467     0.610654   0.045842     0.000001   0.000000   )
- ( -0.353432  -0.009276     0.612161   0.016066     0.000001   0.000000   )
-     freq (    3) =       0.449443 [THz] =      14.991815 [cm-1]
- ( -0.076799   0.606230    -0.044340   0.350007    -0.046002   0.000564   )
- (  0.084221   0.605243     0.048625   0.349438     0.046005   0.000000   )
-     freq (    4) =       3.362726 [THz] =     112.168451 [cm-1]
- ( -0.018519  -0.353068     0.032076   0.611532     0.000000  -0.000000   )
- (  0.035682   0.351749    -0.061803  -0.609246     0.000000   0.000000   )
-     freq (    5) =       3.377877 [THz] =     112.673844 [cm-1]
- (  0.025252  -0.608092     0.014579  -0.351082     0.076902  -0.014193   )
- (  0.135197   0.593410     0.078056   0.342606     0.078201   0.000000   )
-     freq (    6) =       4.189698 [THz] =     139.753273 [cm-1]
- (  0.019324  -0.036493     0.011157  -0.021069    -0.697316  -0.107127   )
- ( -0.013558  -0.039004    -0.007828  -0.022519     0.705497   0.000000   )
+     freq (    1) =       0.035773 [THz] =       1.193263 [cm-1]
+ ( -0.014965   0.065833    -0.008640   0.038009     0.694225   0.109427   )
+ ( -0.004532  -0.067360    -0.002617  -0.038890     0.702796   0.000000   )
+     freq (    2) =       0.271849 [THz] =       9.067904 [cm-1]
+ ( -0.326997   0.134436     0.566375  -0.232850     0.000000  -0.000000   )
+ ( -0.320059   0.150208     0.554358  -0.260168     0.000000   0.000000   )
+     freq (    3) =       0.454424 [THz] =      15.157968 [cm-1]
+ ( -0.113282   0.600495    -0.065403   0.346696    -0.045524  -0.005008   )
+ (  0.046936   0.609281     0.027098   0.351769     0.045798   0.000000   )
+     freq (    4) =       3.364009 [THz] =     112.211272 [cm-1]
+ (  0.016755  -0.353156    -0.029020   0.611684     0.000000   0.000000   )
+ (  0.000471   0.353553    -0.000816  -0.612372     0.000000   0.000000   )
+     freq (    5) =       3.379627 [THz] =     112.732207 [cm-1]
+ (  0.026613  -0.607953     0.015365  -0.351002     0.077790  -0.013990   )
+ (  0.133800   0.593643     0.077249   0.342740     0.079038   0.000000   )
+     freq (    6) =       4.192397 [THz] =     139.843323 [cm-1]
+ (  0.019280  -0.036452     0.011131  -0.021046    -0.697323  -0.107115   )
+ ( -0.013522  -0.038957    -0.007807  -0.022492     0.705502   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1000      0.0577      0.0000
  **************************************************************************
-     freq (    1) =       0.067021 [THz] =       2.235570 [cm-1]
- ( -0.027966   0.084594    -0.016147   0.048840     0.684638   0.143829   )
- ( -0.009977  -0.088536    -0.005761  -0.051116     0.699583   0.000000   )
-     freq (    2) =       0.343440 [THz] =      11.455924 [cm-1]
- ( -0.351820  -0.034975     0.609369   0.060578     0.000001   0.000000   )
- ( -0.353280  -0.013920     0.611897   0.024109     0.000001   0.000000   )
-     freq (    3) =       0.588728 [THz] =      19.637851 [cm-1]
- ( -0.132794   0.595273    -0.076668   0.343682    -0.063187  -0.005272   )
- (  0.082835   0.604254     0.047825   0.348867     0.063406   0.000000   )
-     freq (    4) =       3.347107 [THz] =     111.647479 [cm-1]
- ( -0.021284  -0.352913     0.036865   0.611262     0.000000  -0.000000   )
- (  0.042304   0.351014    -0.073273  -0.607973     0.000000   0.000000   )
-     freq (    5) =       3.372313 [THz] =     112.488239 [cm-1]
- (  0.035951  -0.604463     0.020757  -0.348988     0.102343  -0.025186   )
- (  0.179353   0.578360     0.103550   0.333917     0.105396   0.000000   )
-     freq (    6) =       4.151321 [THz] =     138.473170 [cm-1]
- (  0.034374  -0.047189     0.019846  -0.027245    -0.690085  -0.138704   )
- ( -0.024401  -0.053038    -0.014088  -0.030621     0.703886   0.000000   )
+     freq (    1) =       0.061175 [THz] =       2.040567 [cm-1]
+ ( -0.026177   0.085949    -0.015114   0.049622     0.684418   0.144254   )
+ ( -0.007889  -0.089500    -0.004555  -0.051673     0.699455   0.000000   )
+     freq (    2) =       0.353604 [THz] =      11.794967 [cm-1]
+ ( -0.345186   0.076466     0.597878  -0.132443     0.000000  -0.000000   )
+ ( -0.340003   0.096944     0.588902  -0.167911     0.000000   0.000000   )
+     freq (    3) =       0.594850 [THz] =      19.842054 [cm-1]
+ ( -0.155194   0.589844    -0.089601   0.340547    -0.062427  -0.010070   )
+ (  0.059280   0.607031     0.034225   0.350470     0.063234   0.000000   )
+     freq (    4) =       3.348603 [THz] =     111.697375 [cm-1]
+ ( -0.010072  -0.353410     0.017445   0.612124     0.000000  -0.000000   )
+ (  0.031159   0.352178    -0.053969  -0.609989     0.000000   0.000000   )
+     freq (    5) =       3.374497 [THz] =     112.561102 [cm-1]
+ (  0.037362  -0.604260     0.021571  -0.348870     0.103334  -0.024904   )
+ (  0.177899   0.578686     0.102710   0.334105     0.106293   0.000000   )
+     freq (    6) =       4.154036 [THz] =     138.563732 [cm-1]
+ (  0.034312  -0.047147     0.019810  -0.027220    -0.690097  -0.138679   )
+ ( -0.024351  -0.052983    -0.014059  -0.030590     0.703894   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1250      0.0722      0.0000
  **************************************************************************
-     freq (    1) =       0.087267 [THz] =       2.910909 [cm-1]
- ( -0.041431   0.103339    -0.023921   0.059663     0.672335   0.177308   )
- ( -0.013710  -0.110488    -0.007916  -0.063790     0.695322   0.000000   )
-     freq (    2) =       0.416444 [THz] =      13.891087 [cm-1]
- ( -0.350846  -0.043674     0.607682   0.075645     0.000001   0.000000   )
- ( -0.352982  -0.020099     0.611382   0.034812     0.000001   0.000000   )
-     freq (    3) =       0.718835 [THz] =      23.977746 [cm-1]
- ( -0.186009   0.579042    -0.107392   0.334311    -0.081333  -0.014101   )
- (  0.084361   0.602306     0.048706   0.347742     0.082546   0.000000   )
-     freq (    4) =       3.329791 [THz] =     111.069886 [cm-1]
- ( -0.021096  -0.352924     0.036540   0.611281     0.000000  -0.000000   )
- (  0.044665   0.350721    -0.077361  -0.607466     0.000000   0.000000   )
-     freq (    5) =       3.366017 [THz] =     112.278257 [cm-1]
- (  0.049339  -0.599341     0.028486  -0.346030     0.127634  -0.038948   )
- (  0.222119   0.558845     0.128241   0.322650     0.133444   0.000000   )
-     freq (    6) =       4.107517 [THz] =     137.012012 [cm-1]
- (  0.053579  -0.056565     0.030934  -0.032658    -0.681259  -0.166712   )
- ( -0.038598  -0.067680    -0.022285  -0.039075     0.701360   0.000000   )
+     freq (    1) =       0.091114 [THz] =       3.039220 [cm-1]
+ ( -0.040100   0.104651    -0.023152   0.060420     0.672055   0.177753   )
+ ( -0.012007  -0.111425    -0.006933  -0.064331     0.695164   0.000000   )
+     freq (    2) =       0.427993 [THz] =      14.276307 [cm-1]
+ ( -0.352229   0.030572     0.610079  -0.052952     0.000000  -0.000000   )
+ ( -0.349392   0.054087     0.605164  -0.093681     0.000000   0.000000   )
+     freq (    3) =       0.725738 [THz] =      24.208004 [cm-1]
+ ( -0.199571   0.574524    -0.115223   0.331702    -0.080426  -0.017970   )
+ (  0.069493   0.604216     0.040122   0.348845     0.082409   0.000000   )
+     freq (    4) =       3.331502 [THz] =     111.126951 [cm-1]
+ ( -0.018717  -0.353058     0.032419   0.611513     0.000000  -0.000000   )
+ (  0.042314   0.351012    -0.073290  -0.607971     0.000000   0.000000   )
+     freq (    5) =       3.368567 [THz] =     112.363316 [cm-1]
+ (  0.050596  -0.599095     0.029212  -0.345888     0.128608  -0.038633   )
+ (  0.220812   0.559211     0.127486   0.322861     0.134286   0.000000   )
+     freq (    6) =       4.110254 [THz] =     137.103300 [cm-1]
+ (  0.053507  -0.056526     0.030892  -0.032635    -0.681280  -0.166672   )
+ ( -0.038541  -0.067622    -0.022252  -0.039042     0.701372   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1500      0.0866      0.0000
  **************************************************************************
-     freq (    1) =       0.109469 [THz] =       3.651491 [cm-1]
- ( -0.057328   0.120600    -0.033099   0.069628     0.657595   0.209272   )
- ( -0.018056  -0.132306    -0.010425  -0.076387     0.690091   0.000000   )
-     freq (    2) =       0.481208 [THz] =      16.051382 [cm-1]
- ( -0.349537  -0.053143     0.605415   0.092047     0.000001   0.000000   )
- ( -0.352408  -0.028433     0.610389   0.049248     0.000001   0.000000   )
-     freq (    3) =       0.837402 [THz] =      27.932709 [cm-1]
- ( -0.238078   0.557005    -0.137455   0.321587    -0.100200  -0.026680   )
- (  0.086741   0.599510     0.050080   0.346127     0.103691   0.000000   )
-     freq (    4) =       3.312381 [THz] =     110.489137 [cm-1]
- ( -0.017118  -0.353139     0.029649   0.611654     0.000000  -0.000000   )
- (  0.041908   0.351061    -0.072586  -0.608055     0.000000   0.000000   )
-     freq (    5) =       3.359656 [THz] =     112.066048 [cm-1]
- (  0.066704  -0.592274     0.038512  -0.341950     0.152809  -0.054764   )
- (  0.262609   0.535046     0.151617   0.308909     0.162326   0.000000   )
-     freq (    6) =       4.061569 [THz] =     135.479369 [cm-1]
- (  0.076575  -0.064276     0.044211  -0.037110    -0.671161  -0.190305   )
- ( -0.056137  -0.082727    -0.032411  -0.047763     0.697620   0.000000   )
+     freq (    1) =       0.124150 [THz] =       4.141189 [cm-1]
+ ( -0.056441   0.121727    -0.032586   0.070279     0.657289   0.209685   )
+ ( -0.016775  -0.133123    -0.009685  -0.076858     0.689925   0.000000   )
+     freq (    2) =       0.493574 [THz] =      16.463855 [cm-1]
+ ( -0.353475  -0.007466     0.612236   0.012932     0.000000  -0.000000   )
+ ( -0.353124   0.017416     0.611629  -0.030165     0.000000   0.000000   )
+     freq (    3) =       0.844726 [THz] =      28.177019 [cm-1]
+ ( -0.245824   0.553645    -0.141927   0.319647    -0.099289  -0.029539   )
+ (  0.077744   0.600756     0.044886   0.346847     0.103590   0.000000   )
+     freq (    4) =       3.314282 [THz] =     110.552556 [cm-1]
+ ( -0.019946  -0.352991     0.034547   0.611397     0.000000  -0.000000   )
+ (  0.044725   0.350713    -0.077466  -0.607453     0.000000   0.000000   )
+     freq (    5) =       3.362432 [THz] =     112.158669 [cm-1]
+ (  0.067690  -0.592017     0.039081  -0.341801     0.153665  -0.054462   )
+ (  0.261569   0.535394     0.151017   0.309110     0.163030   0.000000   )
+     freq (    6) =       4.064334 [THz] =     135.571580 [cm-1]
+ (  0.076500  -0.064242     0.044167  -0.037090    -0.671191  -0.190254   )
+ ( -0.056081  -0.082670    -0.032378  -0.047729     0.697635   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1750      0.1010      0.0000
  **************************************************************************
-     freq (    1) =       0.134095 [THz] =       4.472917 [cm-1]
- (  0.075404  -0.136147     0.043535  -0.078604    -0.640575  -0.239517   )
- (  0.022946   0.153933     0.013248   0.088873    -0.683889   0.000000   )
-     freq (    2) =       0.536637 [THz] =      17.900290 [cm-1]
- ( -0.347677  -0.064192     0.602194   0.111183     0.000000   0.000000   )
- ( -0.351327  -0.039616     0.608516   0.068616     0.000000   0.000000   )
-     freq (    3) =       0.942199 [THz] =      31.428367 [cm-1]
- (  0.288823  -0.528668     0.166752  -0.305227     0.119233   0.043658   )
- ( -0.089438  -0.595742    -0.051637  -0.343952    -0.126975   0.000000   )
-     freq (    4) =       3.296354 [THz] =     109.954540 [cm-1]
- ( -0.008469  -0.353452     0.014669   0.612197     0.000000  -0.000000   )
- (  0.033271   0.351985    -0.057627  -0.609655     0.000000   0.000000   )
-     freq (    5) =       3.354020 [THz] =     111.878057 [cm-1]
- (  0.089299  -0.582614     0.051557  -0.336373     0.177983  -0.071441   )
- (  0.299898   0.507420     0.173146   0.292959     0.191785   0.000000   )
-     freq (    6) =       4.016614 [THz] =     133.979823 [cm-1]
- (  0.102711  -0.070048     0.059300  -0.040442    -0.660152  -0.208784   )
- ( -0.076807  -0.097760    -0.044345  -0.056442     0.692381   0.000000   )
+     freq (    1) =       0.159100 [THz] =       5.306994 [cm-1]
+ (  0.074910  -0.136997     0.043249  -0.079095    -0.640288  -0.239845   )
+ (  0.022093   0.154569     0.012756   0.089240    -0.683735   0.000000   )
+     freq (    2) =       0.549300 [THz] =      18.322676 [cm-1]
+ ( -0.351273  -0.040093     0.608422   0.069443     0.000000   0.000000   )
+ ( -0.353221  -0.015324     0.611797   0.026541     0.000000   0.000000   )
+     freq (    3) =       0.949622 [THz] =      31.675989 [cm-1]
+ (  0.292787  -0.526496     0.169040  -0.303973     0.118457   0.045516   )
+ ( -0.084466  -0.596479    -0.048767  -0.344378    -0.126901   0.000000   )
+     freq (    4) =       3.298402 [THz] =     110.022832 [cm-1]
+ ( -0.014874  -0.353241     0.025762   0.611830     0.000000  -0.000000   )
+ (  0.039646   0.351324    -0.068668  -0.608510     0.000000   0.000000   )
+     freq (    5) =       3.356855 [THz] =     111.972645 [cm-1]
+ (  0.090001  -0.582375     0.051962  -0.336235     0.178659  -0.071175   )
+ (  0.299145   0.507714     0.172711   0.293129     0.192315   0.000000   )
+     freq (    6) =       4.019409 [THz] =     134.073052 [cm-1]
+ (  0.102636  -0.070021     0.059257  -0.040427    -0.660188  -0.208733   )
+ ( -0.076752  -0.097705    -0.044313  -0.056410     0.692400   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2000      0.1155      0.0000
  **************************************************************************
-     freq (    1) =       0.161880 [THz] =       5.399750 [cm-1]
- (  0.095415  -0.149740     0.055089  -0.086452    -0.621469  -0.267847   )
- (  0.028357   0.175277     0.016373   0.101196    -0.676731   0.000000   )
-     freq (    2) =       0.582109 [THz] =      19.417065 [cm-1]
- ( -0.344922  -0.077647     0.597422   0.134489     0.000000   0.000000   )
- ( -0.349370  -0.054229     0.605126   0.093928     0.000000   0.000000   )
-     freq (    3) =       1.031301 [THz] =      34.400510 [cm-1]
- ( -0.337172   0.493870    -0.194666   0.285136    -0.137600  -0.065389   )
- (  0.092561   0.590784     0.053440   0.341089     0.152347   0.000000   )
-     freq (    4) =       3.282860 [THz] =     109.504410 [cm-1]
- (  0.005433  -0.353512    -0.009409   0.612300     0.000000  -0.000000   )
- (  0.018400   0.353074    -0.031870  -0.611542     0.000000   0.000000   )
-     freq (    5) =       3.349963 [THz] =     111.742740 [cm-1]
- (  0.117963  -0.569521     0.068106  -0.328813     0.203319  -0.087378   )
- (  0.333248   0.476671     0.192401   0.275206     0.221300   0.000000   )
-     freq (    6) =       3.975257 [THz] =     132.600302 [cm-1]
- (  0.131055  -0.073729     0.075665  -0.042568    -0.648616  -0.221694   )
- ( -0.100165  -0.112153    -0.057830  -0.064751     0.685457   0.000000   )
+     freq (    1) =       0.195259 [THz] =       6.513128 [cm-1]
+ ( -0.095235   0.150280    -0.054984   0.086764     0.621243   0.268051   )
+ ( -0.027906  -0.175713    -0.016112  -0.101448     0.676605   0.000000   )
+     freq (    2) =       0.594642 [THz] =      19.835110 [cm-1]
+ ( -0.346839  -0.068577     0.600743   0.118778     0.000000   0.000000   )
+ ( -0.350671  -0.045056     0.607379   0.078040     0.000000   0.000000   )
+     freq (    3) =       1.038571 [THz] =      34.642997 [cm-1]
+ ( -0.338824   0.492753    -0.195620   0.284491    -0.137071  -0.066350   )
+ (  0.090282   0.591148     0.052124   0.341300     0.152285   0.000000   )
+     freq (    4) =       3.284999 [THz] =     109.575762 [cm-1]
+ ( -0.003334  -0.353538     0.005776   0.612345     0.000000  -0.000000   )
+ (  0.027143   0.352510    -0.047013  -0.610565     0.000000   0.000000   )
+     freq (    5) =       3.352707 [THz] =     111.834269 [cm-1]
+ (  0.118455  -0.569316     0.068390  -0.328695     0.203810  -0.087133   )
+ (  0.332718   0.476918     0.192095   0.275349     0.221654   0.000000   )
+     freq (    6) =       3.978079 [THz] =     132.694441 [cm-1]
+ (  0.130972  -0.073712     0.075617  -0.042558    -0.648651  -0.221665   )
+ ( -0.100098  -0.112104    -0.057792  -0.064723     0.685481   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2250      0.1299      0.0000
  **************************************************************************
-     freq (    1) =       0.193782 [THz] =       6.463874 [cm-1]
- ( -0.117129   0.161113    -0.067625   0.093018     0.600528   0.294047   )
- ( -0.034345  -0.196207    -0.019830  -0.113280     0.668654   0.000000   )
-     freq (    2) =       0.617564 [THz] =      20.599714 [cm-1]
- ( -0.340863  -0.093875     0.590392   0.162597     0.000000   0.000000   )
- ( -0.346081  -0.072306     0.599429   0.125238     0.000000   0.000000   )
-     freq (    3) =       1.103288 [THz] =      36.801715 [cm-1]
- (  0.381642  -0.452959     0.220341  -0.261516     0.154321   0.091767   )
- ( -0.096514  -0.584387    -0.055723  -0.337396    -0.179545   0.000000   )
-     freq (    4) =       3.272568 [THz] =     109.161105 [cm-1]
- (  0.023632  -0.352763    -0.040932   0.611003     0.000000   0.000000   )
- ( -0.001455   0.353551     0.002519  -0.612367     0.000000   0.000000   )
-     freq (    5) =       3.348275 [THz] =     111.686416 [cm-1]
- (  0.152761  -0.552028     0.088197  -0.318714     0.228926  -0.100823   )
- (  0.362302   0.443630     0.209175   0.256130     0.250145   0.000000   )
-     freq (    6) =       3.939290 [THz] =     131.400569 [cm-1]
- (  0.160497  -0.075304     0.092663  -0.043477    -0.636948  -0.228890   )
- ( -0.125574  -0.125144    -0.072500  -0.072252     0.676826   0.000000   )
+     freq (    1) =       0.232548 [THz] =       7.756976 [cm-1]
+ ( -0.117172   0.161370    -0.067650   0.093167     0.600396   0.294107   )
+ ( -0.034237  -0.196462    -0.019767  -0.113428     0.668561   0.000000   )
+     freq (    2) =       0.629661 [THz] =      21.003242 [cm-1]
+ ( -0.340994  -0.093396     0.590619   0.161767     0.000000   0.000000   )
+ ( -0.346180  -0.071829     0.599601   0.124412     0.000000   0.000000   )
+     freq (    3) =       1.110240 [THz] =      37.033632 [cm-1]
+ (  0.382038  -0.452646     0.220570  -0.261335     0.154092   0.092019   )
+ ( -0.095928  -0.584499    -0.055384  -0.337461    -0.179476   0.000000   )
+     freq (    4) =       3.274745 [THz] =     109.233730 [cm-1]
+ (  0.014246  -0.353266    -0.024674   0.611875     0.000000   0.000000   )
+ (  0.007935   0.353465    -0.013744  -0.612218     0.000000   0.000000   )
+     freq (    5) =       3.350830 [THz] =     111.771665 [cm-1]
+ (  0.153153  -0.551849     0.088423  -0.318611     0.229272  -0.100547   )
+ (  0.361894   0.443876     0.208940   0.256272     0.250350   0.000000   )
+     freq (    6) =       3.942128 [THz] =     131.495239 [cm-1]
+ (  0.160390  -0.075302     0.092602  -0.043476    -0.636976  -0.228912   )
+ ( -0.125472  -0.125109    -0.072442  -0.072232     0.676860   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2500      0.1443      0.0000
  **************************************************************************
-     freq (    1) =       0.230798 [THz] =       7.698583 [cm-1]
- (  0.140326  -0.169963     0.081018  -0.098128    -0.578105  -0.317841   )
- (  0.041081   0.216543     0.023719   0.125021    -0.659718   0.000000   )
-     freq (    2) =       0.643517 [THz] =      21.465412 [cm-1]
- (  0.335326   0.112057    -0.580801  -0.194089    -0.000000  -0.000000   )
- (  0.341194   0.092665    -0.590965  -0.160501    -0.000000   0.000000   )
-     freq (    3) =       1.157416 [THz] =      38.607246 [cm-1]
- (  0.420717  -0.406840     0.242901  -0.234889     0.168484   0.122138   )
- ( -0.101844  -0.576324    -0.058800  -0.332741    -0.208097   0.000000   )
-     freq (    4) =       3.265615 [THz] =     108.929200 [cm-1]
- (  0.041065  -0.351161    -0.071126   0.608228     0.000000   0.000000   )
- ( -0.020882   0.352936     0.036168  -0.611303     0.000000   0.000000   )
-     freq (    5) =       3.349510 [THz] =     111.727612 [cm-1]
- ( -0.192798   0.529200    -0.111312   0.305534    -0.254711   0.110260   )
- ( -0.387161  -0.409060    -0.223528  -0.236171    -0.277552   0.000000   )
-     freq (    6) =       3.909571 [THz] =     130.409245 [cm-1]
- ( -0.189924   0.074865    -0.109653   0.043223     0.625541   0.230502   )
- (  0.152325   0.135915     0.087945   0.078471    -0.666658   0.000000   )
+     freq (    1) =       0.271530 [THz] =       9.057263 [cm-1]
+ (  0.140502  -0.170005     0.081119  -0.098152    -0.578073  -0.317765   )
+ (  0.041232   0.216662     0.023806   0.125090    -0.659654   0.000000   )
+     freq (    2) =       0.655009 [THz] =      21.848740 [cm-1]
+ ( -0.334512  -0.114464     0.579391   0.198257     0.000000   0.000000   )
+ ( -0.340516  -0.095125     0.589791   0.164761     0.000000   0.000000   )
+     freq (    3) =       1.163991 [THz] =      38.826555 [cm-1]
+ ( -0.420566   0.407031    -0.242814   0.234999    -0.168534  -0.121912   )
+ (  0.102197   0.576287     0.059003   0.332719     0.208005   0.000000   )
+     freq (    4) =       3.267787 [THz] =     109.001629 [cm-1]
+ (  0.034120  -0.351903    -0.059097   0.609514     0.000000   0.000000   )
+ ( -0.013916   0.353280     0.024104  -0.611898     0.000000   0.000000   )
+     freq (    5) =       3.351851 [THz] =     111.805725 [cm-1]
+ (  0.193179  -0.529023     0.111532  -0.305432     0.254976  -0.109890   )
+ (  0.386785   0.409366     0.223311   0.236348     0.277648   0.000000   )
+     freq (    6) =       3.912406 [THz] =     130.503825 [cm-1]
+ (  0.189778  -0.074885     0.109569  -0.043235    -0.625559  -0.230603   )
+ ( -0.152163  -0.135904    -0.087852  -0.078464     0.666710   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2750      0.1588      0.0000
  **************************************************************************
-     freq (    1) =       0.273722 [THz] =       9.130379 [cm-1]
- ( -0.164787   0.175946    -0.095140   0.101582     0.554703   0.338854   )
- ( -0.048903  -0.236051    -0.028235  -0.136284     0.650014   0.000000   )
-     freq (    2) =       0.660987 [THz] =      22.048137 [cm-1]
- (  0.328878   0.129767    -0.569632  -0.224764    -0.000000  -0.000000   )
- (  0.335160   0.112550    -0.580515  -0.194942    -0.000000   0.000000   )
-     freq (    3) =       1.193724 [THz] =      39.818334 [cm-1]
- ( -0.453174   0.356893    -0.261640   0.206052    -0.179510  -0.155319   )
- (  0.109181   0.566409     0.063036   0.327016     0.237377   0.000000   )
-     freq (    4) =       3.261659 [THz] =     108.797238 [cm-1]
- (  0.047915  -0.350292    -0.082992   0.606723     0.000000   0.000000   )
- ( -0.029698   0.352304     0.051438  -0.610208     0.000000   0.000000   )
-     freq (    5) =       3.353825 [THz] =     111.871554 [cm-1]
- ( -0.236338   0.500338    -0.136450   0.288871    -0.280298   0.114779   )
- ( -0.408314  -0.373462    -0.235740  -0.215619    -0.302888   0.000000   )
-     freq (    6) =       3.886097 [THz] =     129.626254 [cm-1]
- ( -0.218384   0.072548    -0.126084   0.041886     0.614776   0.226812   )
- (  0.179774   0.143653     0.103793   0.082938    -0.655281   0.000000   )
+     freq (    1) =       0.313240 [THz] =      10.448550 [cm-1]
+ ( -0.165020   0.175865    -0.095275   0.101535     0.554754   0.338676   )
+ ( -0.049209  -0.236090    -0.028411  -0.136307     0.649964   0.000000   )
+     freq (    2) =       0.671831 [THz] =      22.409884 [cm-1]
+ (  0.328265   0.131309    -0.568572  -0.227434    -0.000000  -0.000000   )
+ (  0.334626   0.114129    -0.579589  -0.197677    -0.000000   0.000000   )
+     freq (    3) =       1.199961 [THz] =      40.026378 [cm-1]
+ ( -0.452901   0.357302    -0.261482   0.206288    -0.179748  -0.154851   )
+ (  0.109922   0.566305     0.063464   0.326956     0.237252   0.000000   )
+     freq (    4) =       3.263796 [THz] =     108.868509 [cm-1]
+ (  0.046475  -0.350486    -0.080498   0.607059     0.000000   0.000000   )
+ ( -0.028258   0.352422     0.048945  -0.610413     0.000000   0.000000   )
+     freq (    5) =       3.355991 [THz] =     111.943807 [cm-1]
+ ( -0.236741   0.500132    -0.136682   0.288752    -0.280541   0.114274   )
+ ( -0.407919  -0.373873    -0.235512  -0.215856    -0.302922   0.000000   )
+     freq (    6) =       3.888909 [THz] =     129.720030 [cm-1]
+ ( -0.218192   0.072594    -0.125973   0.041912     0.614787   0.227009   )
+ (  0.179539   0.143679     0.103657   0.082953    -0.655360   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3000      0.1732      0.0000
  **************************************************************************
-     freq (    1) =       0.322923 [THz] =      10.771539 [cm-1]
- (  0.190279  -0.178682     0.109858  -0.103162    -0.531051  -0.356567   )
- (  0.058368   0.254414     0.033699   0.146886    -0.639652   0.000000   )
-     freq (    2) =       0.671359 [THz] =      22.394126 [cm-1]
- (  0.323025   0.143718    -0.559496  -0.248927    -0.000000  -0.000000   )
- (  0.329401   0.128433    -0.570539  -0.222452    -0.000000   0.000000   )
-     freq (    3) =       1.213005 [THz] =      40.461488 [cm-1]
- (  0.478313  -0.304755     0.276154  -0.175950     0.187398   0.189746   )
- ( -0.119273  -0.554466    -0.068862  -0.320121    -0.266686   0.000000   )
-     freq (    4) =       3.260017 [THz] =     108.742478 [cm-1]
- (  0.039389  -0.351352    -0.068224   0.608560     0.000000   0.000000   )
- ( -0.022892   0.352812     0.039651  -0.611087     0.000000   0.000000   )
-     freq (    5) =       3.360891 [THz] =     112.107242 [cm-1]
- ( -0.281187   0.465127    -0.162344   0.268541    -0.305075   0.114237   )
- ( -0.426440  -0.336984    -0.246206  -0.194558    -0.325762   0.000000   )
-     freq (    6) =       3.868235 [THz] =     129.030429 [cm-1]
- ( -0.245167   0.068491    -0.141547   0.039543     0.605009   0.218097   )
- (  0.207412   0.147575     0.119750   0.085202    -0.643119   0.000000   )
+     freq (    1) =       0.358854 [THz] =      11.970066 [cm-1]
+ (  0.190515  -0.178568     0.109994  -0.103096    -0.531141  -0.356342   )
+ (  0.058722   0.254429     0.033904   0.146895    -0.639602   0.000000   )
+     freq (    2) =       0.681623 [THz] =      22.736499 [cm-1]
+ (  0.323209   0.143303    -0.559814  -0.248209    -0.000000  -0.000000   )
+ (  0.329563   0.128015    -0.570821  -0.221729    -0.000000   0.000000   )
+     freq (    3) =       1.219032 [THz] =      40.662519 [cm-1]
+ (  0.478120  -0.305164     0.276042  -0.176186     0.187687   0.189235   )
+ ( -0.120023  -0.554362    -0.069295  -0.320061    -0.266526   0.000000   )
+     freq (    4) =       3.262107 [THz] =     108.812181 [cm-1]
+ (  0.042192  -0.351027    -0.073079   0.607996     0.000000   0.000000   )
+ ( -0.025712   0.352617     0.044535  -0.610751     0.000000   0.000000   )
+     freq (    5) =       3.362958 [THz] =     112.176202 [cm-1]
+ ( -0.281589   0.464875    -0.162575   0.268396    -0.305331   0.113601   )
+ ( -0.426019  -0.337504    -0.245962  -0.194858    -0.325779   0.000000   )
+     freq (    6) =       3.871004 [THz] =     129.122797 [cm-1]
+ ( -0.244935   0.068560    -0.141413   0.039583     0.605020   0.218386   )
+ (  0.207109   0.147647     0.119574   0.085244    -0.643228   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3250      0.1876      0.0000
  **************************************************************************
-     freq (    1) =       0.378208 [THz] =      12.615646 [cm-1]
- ( -0.216526   0.177757    -0.125012   0.102628     0.508208   0.370247   )
- ( -0.070337  -0.271171    -0.040610  -0.156561     0.628775   0.000000   )
-     freq (    2) =       0.676220 [THz] =      22.556287 [cm-1]
- (  0.319462   0.151473    -0.553324  -0.262360    -0.000000  -0.000000   )
- (  0.325595   0.137796    -0.563947  -0.238670    -0.000000   0.000000   )
-     freq (    3) =       1.216678 [THz] =      40.584016 [cm-1]
- (  0.496029  -0.252068     0.286382  -0.145532     0.192888   0.223645   )
- ( -0.133083  -0.540252    -0.076836  -0.311914    -0.295335   0.000000   )
-     freq (    4) =       3.259860 [THz] =     108.737223 [cm-1]
- ( -0.026023   0.352595     0.045073  -0.610711    -0.000000  -0.000000   )
- (  0.011054  -0.353381    -0.019146   0.612073    -0.000000   0.000000   )
-     freq (    5) =       3.369934 [THz] =     112.408905 [cm-1]
- ( -0.325162   0.423646    -0.187732   0.244593    -0.328349   0.109141   )
- ( -0.442191  -0.299455    -0.255299  -0.172891    -0.346013   0.000000   )
-     freq (    6) =       3.855013 [THz] =     128.589377 [cm-1]
- (  0.269780  -0.062837     0.155757  -0.036279    -0.596538  -0.204538   )
- ( -0.234815  -0.146940    -0.135571  -0.084836     0.630630   0.000000   )
+     freq (    1) =       0.409271 [THz] =      13.651818 [cm-1]
+ (  0.216734  -0.177684     0.125132  -0.102586    -0.508276  -0.370039   )
+ (  0.070637   0.271211     0.040783   0.156584    -0.628707   0.000000   )
+     freq (    2) =       0.686044 [THz] =      22.883958 [cm-1]
+ (  0.320190   0.149929    -0.554585  -0.259684    -0.000000  -0.000000   )
+ (  0.326256   0.136224    -0.565092  -0.235946    -0.000000   0.000000   )
+     freq (    3) =       1.222681 [THz] =      40.784247 [cm-1]
+ (  0.495973  -0.252344     0.286350  -0.145691     0.193081   0.223230   )
+ ( -0.133602  -0.540201    -0.077135  -0.311885    -0.295147   0.000000   )
+     freq (    4) =       3.261905 [THz] =     108.805433 [cm-1]
+ ( -0.028317   0.352418     0.049046  -0.610405    -0.000000  -0.000000   )
+ (  0.013355  -0.353301    -0.023131   0.611935    -0.000000   0.000000   )
+     freq (    5) =       3.371987 [THz] =     112.477382 [cm-1]
+ ( -0.325508   0.423358    -0.187932   0.244426    -0.328624   0.108425   )
+ ( -0.441765  -0.300051    -0.255053  -0.173235    -0.346049   0.000000   )
+     freq (    6) =       3.857730 [THz] =     128.680027 [cm-1]
+ ( -0.269522   0.062919    -0.155609   0.036326     0.596560   0.204894   )
+ (  0.234468   0.147057     0.135370   0.084903    -0.630766   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3500      0.2021      0.0000
  **************************************************************************
-     freq (    1) =       0.438784 [THz] =      14.636243 [cm-1]
- (  0.243169  -0.172721     0.140394  -0.099720    -0.487724  -0.378824   )
- (  0.086094   0.285572     0.049707   0.164875    -0.617561   0.000000   )
-     freq (    2) =       0.677189 [THz] =      22.588590 [cm-1]
- (  0.318990   0.152465    -0.552506  -0.264078    -0.000000  -0.000000   )
- (  0.324588   0.140153    -0.562203  -0.242751    -0.000001   0.000000   )
-     freq (    3) =       1.206594 [THz] =      40.247656 [cm-1]
- ( -0.506747   0.200284    -0.292571   0.115634    -0.197602  -0.255104   )
- (  0.151978   0.523268     0.087745   0.302109     0.322683   0.000000   )
-     freq (    4) =       3.260396 [THz] =     108.755092 [cm-1]
- (  0.021335  -0.352909    -0.036953   0.611256     0.000000   0.000000   )
- ( -0.007821   0.353467     0.013546  -0.612223     0.000000   0.000000   )
-     freq (    5) =       3.379908 [THz] =     112.741611 [cm-1]
- (  0.366426  -0.376257     0.211556  -0.217233     0.349504  -0.100316   )
- (  0.456009   0.260564     0.263277   0.150437     0.363615   0.000000   )
-     freq (    6) =       3.845395 [THz] =     128.268577 [cm-1]
- (  0.291859  -0.055769     0.168505  -0.032198    -0.589568  -0.186246   )
- ( -0.261504  -0.141095    -0.150979  -0.081461     0.618286   0.000000   )
+     freq (    1) =       0.464748 [THz] =      15.502337 [cm-1]
+ (  0.243338  -0.172740     0.140492  -0.099731    -0.487699  -0.378698   )
+ (  0.086255   0.285679     0.049800   0.164937    -0.617465   0.000000   )
+     freq (    2) =       0.686745 [THz] =      22.907360 [cm-1]
+ (  0.319695   0.150981    -0.553727  -0.261508    -0.000000  -0.000000   )
+ (  0.325236   0.138642    -0.563325  -0.240135    -0.000001   0.000000   )
+     freq (    3) =       1.212778 [THz] =      40.453910 [cm-1]
+ ( -0.506808   0.200373    -0.292606   0.115686    -0.197572  -0.254873   )
+ (  0.152137   0.523315     0.087836   0.302136     0.322482   0.000000   )
+     freq (    4) =       3.262408 [THz] =     108.822207 [cm-1]
+ (  0.020770  -0.352943    -0.035975   0.611315     0.000000   0.000000   )
+ ( -0.007254   0.353479     0.012564  -0.612243     0.000000   0.000000   )
+     freq (    5) =       3.382013 [THz] =     112.811797 [cm-1]
+ (  0.366667  -0.375966     0.211695  -0.217064     0.349788  -0.099604   )
+ (  0.455614   0.261174     0.263049   0.150789     0.363693   0.000000   )
+     freq (    6) =       3.848063 [THz] =     128.357568 [cm-1]
+ (  0.291596  -0.055852     0.168353  -0.032246    -0.589611  -0.186624   )
+ ( -0.261149  -0.141242    -0.150774  -0.081546     0.618441   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3750      0.2165      0.0000
  **************************************************************************
-     freq (    1) =       0.503260 [THz] =      16.786944 [cm-1]
- (  0.269702  -0.163067     0.155714  -0.094146    -0.471908  -0.380608   )
- (  0.107560   0.296245     0.062101   0.171037    -0.606267   0.000000   )
-     freq (    2) =       0.675765 [THz] =      22.541083 [cm-1]
- (  0.321365   0.147393    -0.556619  -0.255294    -0.000000  -0.000001   )
- (  0.326186   0.136391    -0.564971  -0.236235    -0.000001   0.000000   )
-     freq (    3) =       1.184879 [THz] =      39.523302 [cm-1]
- ( -0.511303   0.150611    -0.295201   0.086955    -0.204255  -0.281888   )
- (  0.178048   0.502407     0.102796   0.290065     0.348111   0.000000   )
-     freq (    4) =       3.261017 [THz] =     108.775820 [cm-1]
- (  0.029987  -0.352280    -0.051938   0.610166     0.000000   0.000000   )
- ( -0.018001   0.353095     0.031179  -0.611578     0.000000   0.000000   )
-     freq (    5) =       3.389723 [THz] =     113.068992 [cm-1]
- (  0.403601  -0.323445     0.233019  -0.186741     0.368074  -0.088551   )
- (  0.468060   0.220068     0.270235   0.127056     0.378576   0.000000   )
-     freq (    6) =       3.838472 [THz] =     128.037632 [cm-1]
- (  0.311102  -0.047550     0.179615  -0.027453    -0.584165  -0.163372   )
- ( -0.286799  -0.129583    -0.165584  -0.074815     0.606580   0.000000   )
+     freq (    1) =       0.524667 [THz] =      17.501013 [cm-1]
+ (  0.269842  -0.163201     0.155794  -0.094224    -0.471723  -0.380628   )
+ (  0.107520   0.296460     0.062078   0.171162    -0.606136   0.000000   )
+     freq (    2) =       0.685223 [THz] =      22.856576 [cm-1]
+ (  0.321760   0.146529    -0.557303  -0.253797    -0.000001  -0.000001   )
+ (  0.326553   0.135512    -0.565606  -0.234713    -0.000001   0.000000   )
+     freq (    3) =       1.191420 [THz] =      39.741487 [cm-1]
+ ( -0.511432   0.150514    -0.295276   0.086899    -0.203911  -0.281893   )
+ (  0.177796   0.502599     0.102651   0.290176     0.347913   0.000000   )
+     freq (    4) =       3.263012 [THz] =     108.842381 [cm-1]
+ (  0.026691  -0.352545    -0.046230   0.610625     0.000000   0.000000   )
+ ( -0.014696   0.353248     0.025455  -0.611843     0.000000   0.000000   )
+     freq (    5) =       3.391913 [THz] =     113.142023 [cm-1]
+ (  0.403714  -0.323191     0.233084  -0.186594     0.368355  -0.087929   )
+ (  0.467721   0.220622     0.270039   0.127376     0.378704   0.000000   )
+     freq (    6) =       3.841101 [THz] =     128.125346 [cm-1]
+ (  0.310850  -0.047622     0.179470  -0.027494    -0.584238  -0.163724   )
+ ( -0.286469  -0.129735    -0.165393  -0.074902     0.606745   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4000      0.2309      0.0000
  **************************************************************************
-     freq (    1) =       0.569607 [THz] =      19.000059 [cm-1]
- (  0.295391  -0.148153     0.170545  -0.085535    -0.464285  -0.372603   )
- (  0.137648   0.300430     0.079473   0.173454    -0.595309   0.000000   )
-     freq (    2) =       0.673212 [THz] =      22.455949 [cm-1]
- (  0.326012   0.136808    -0.564668  -0.236960    -0.000001  -0.000001   )
- (  0.329853   0.127269    -0.571321  -0.220436    -0.000001   0.000000   )
-     freq (    3) =       1.153912 [THz] =      38.490357 [cm-1]
- ( -0.510860   0.104142    -0.294945   0.060126    -0.217157  -0.300685   )
- (  0.214674   0.475120     0.123942   0.274310     0.370902   0.000000   )
-     freq (    4) =       3.261377 [THz] =     108.787810 [cm-1]
- (  0.052374  -0.349653    -0.090714   0.605616     0.000000   0.000000   )
- ( -0.042182   0.351028     0.073062  -0.607998     0.000000   0.000000   )
-     freq (    5) =       3.398459 [THz] =     113.360381 [cm-1]
- (  0.435659  -0.265726     0.251528  -0.153417     0.383736  -0.074390   )
- (  0.478268   0.177957     0.276128   0.102744     0.390880   0.000000   )
-     freq (    6) =       3.833539 [THz] =     127.873107 [cm-1]
- (  0.327228  -0.038514     0.188925  -0.022236    -0.580246  -0.136254   )
- ( -0.309758  -0.112300    -0.178839  -0.064836     0.596030   0.000000   )
+     freq (    1) =       0.587415 [THz] =      19.594054 [cm-1]
+ (  0.295519  -0.148403     0.170619  -0.085680    -0.463885  -0.372832   )
+ (  0.137375   0.300804     0.079315   0.173670    -0.595141   0.000000   )
+     freq (    2) =       0.682705 [THz] =      22.772575 [cm-1]
+ (  0.326167   0.136439    -0.564936  -0.236320    -0.000001  -0.000001   )
+ (  0.329997   0.126894    -0.571572  -0.219785    -0.000001   0.000000   )
+     freq (    3) =       1.160919 [THz] =      38.724084 [cm-1]
+ ( -0.511010   0.103885    -0.295032   0.059978    -0.216451  -0.300974   )
+ (  0.214019   0.475520     0.123564   0.274541     0.370724   0.000000   )
+     freq (    4) =       3.263370 [THz] =     108.854322 [cm-1]
+ (  0.046803  -0.350442    -0.081066   0.606983     0.000000   0.000000   )
+ ( -0.036589   0.351655     0.063374  -0.609084     0.000000   0.000000   )
+     freq (    5) =       3.400736 [THz] =     113.436356 [cm-1]
+ (  0.435658  -0.265537     0.251527  -0.153308     0.384005  -0.073916   )
+ (  0.477996   0.178403     0.275971   0.103001     0.391054   0.000000   )
+     freq (    6) =       3.836147 [THz] =     127.960106 [cm-1]
+ (  0.326997  -0.038568     0.188792  -0.022267    -0.580348  -0.136540   )
+ ( -0.309473  -0.112431    -0.178674  -0.064912     0.596194   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4250      0.2454      0.0000
  **************************************************************************
-     freq (    1) =       0.634917 [THz] =      21.178568 [cm-1]
- (  0.319109  -0.126956     0.184242  -0.073297    -0.470225  -0.348744   )
- (  0.180683   0.292065     0.104321   0.168625    -0.585435   0.000000   )
-     freq (    2) =       0.670487 [THz] =      22.365048 [cm-1]
- (  0.332648   0.119775    -0.576160  -0.207457    -0.000003  -0.000002   )
- (  0.335340   0.112018    -0.580824  -0.194017    -0.000003   0.000000   )
-     freq (    3) =       1.116602 [THz] =      37.245847 [cm-1]
- ( -0.506981   0.062250    -0.292706   0.035940    -0.243149  -0.304968   )
- (  0.267380   0.435215     0.154372   0.251272     0.390035   0.000000   )
-     freq (    4) =       3.261388 [THz] =     108.788184 [cm-1]
- (  0.090773  -0.341702    -0.157223   0.591845     0.000000   0.000000   )
- ( -0.082811   0.343718     0.143434  -0.595337     0.000000   0.000000   )
-     freq (    5) =       3.405498 [THz] =     113.595181 [cm-1]
- (  0.461764  -0.203672     0.266599  -0.117590     0.396244  -0.058134   )
- (  0.486438   0.134486     0.280845   0.077645     0.400486   0.000000   )
-     freq (    6) =       3.830106 [THz] =     127.758599 [cm-1]
- (  0.339994  -0.029014     0.196296  -0.016751    -0.577601  -0.105486   )
- ( -0.329250  -0.089624    -0.190092  -0.051744     0.587154   0.000000   )
+     freq (    1) =       0.650190 [THz] =      21.687999 [cm-1]
+ (  0.319248  -0.127304     0.184323  -0.073497    -0.469596  -0.349253   )
+ (  0.180195   0.292669     0.104041   0.168974    -0.585233   0.000000   )
+     freq (    2) =       0.680091 [THz] =      22.685387 [cm-1]
+ (  0.332752   0.119487    -0.576339  -0.206960    -0.000003  -0.000002   )
+ (  0.335437   0.111727    -0.580992  -0.193513    -0.000004   0.000000   )
+     freq (    3) =       1.124087 [THz] =      37.495494 [cm-1]
+ ( -0.507114   0.061868    -0.292782   0.035719    -0.242098  -0.305612   )
+ (  0.266396   0.435919     0.153804   0.251678     0.389885   0.000000   )
+     freq (    4) =       3.263391 [THz] =     108.854997 [cm-1]
+ (  0.083048  -0.343661    -0.143843   0.595239     0.000000   0.000000   )
+ ( -0.075041   0.345498     0.129976  -0.598420     0.000000   0.000000   )
+     freq (    5) =       3.407846 [THz] =     113.673508 [cm-1]
+ (  0.461681  -0.203556     0.266551  -0.117523     0.396498  -0.057823   )
+ (  0.486223   0.134802     0.280721   0.077828     0.400693   0.000000   )
+     freq (    6) =       3.832709 [THz] =     127.845424 [cm-1]
+ (  0.339784  -0.029047     0.196174  -0.016770    -0.577726  -0.105687   )
+ ( -0.329010  -0.089717    -0.189954  -0.051798     0.587314   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4500      0.2598      0.0000
  **************************************************************************
-     freq (    1) =       0.668219 [THz] =      22.289389 [cm-1]
- (  0.341072   0.093105    -0.590759  -0.161261     0.000004   0.000002   )
- (  0.342543   0.087536    -0.593307  -0.151621     0.000004   0.000000   )
-     freq (    2) =       0.694610 [THz] =      23.169682 [cm-1]
- (  0.339096  -0.097449     0.195772  -0.056264    -0.496678  -0.295527   )
- (  0.241583   0.257138     0.139473   0.148457    -0.577949   0.000000   )
-     freq (    3) =       1.077287 [THz] =      35.934425 [cm-1]
- ( -0.501885   0.027534    -0.289763   0.015896    -0.291864  -0.279201   )
- (  0.343634   0.366827     0.198397   0.211788     0.403904   0.000000   )
-     freq (    4) =       3.261162 [THz] =     108.780662 [cm-1]
- (  0.153807  -0.318345    -0.266402   0.551389     0.000000   0.000000   )
- ( -0.148602   0.320807     0.257387  -0.555654     0.000000   0.000000   )
-     freq (    5) =       3.410544 [THz] =     113.763487 [cm-1]
- (  0.481145  -0.138008     0.277789  -0.079679     0.405384  -0.040018   )
- (  0.492375   0.090074     0.284273   0.052004     0.407355   0.000000   )
-     freq (    6) =       3.827850 [THz] =     127.683348 [cm-1]
- (  0.349216  -0.019337     0.201620  -0.011164    -0.575961  -0.071890   )
- ( -0.344132  -0.062441    -0.198685  -0.036050     0.580430   0.000000   )
+     freq (    1) =       0.677953 [THz] =      22.614076 [cm-1]
+ (  0.341207   0.092609    -0.590993  -0.160402     0.000003   0.000002   )
+ (  0.342671   0.087037    -0.593527  -0.150757     0.000003   0.000000   )
+     freq (    2) =       0.708319 [THz] =      23.626981 [cm-1]
+ (  0.339265  -0.097849     0.195870  -0.056495    -0.495924  -0.296358   )
+ (  0.241032   0.258028     0.139155   0.148971    -0.577727   0.000000   )
+     freq (    3) =       1.085154 [THz] =      36.196832 [cm-1]
+ ( -0.501989   0.027075    -0.289823   0.015632    -0.290656  -0.280271   )
+ (  0.342563   0.367935     0.197779   0.212427     0.403773   0.000000   )
+     freq (    4) =       3.263178 [THz] =     108.847911 [cm-1]
+ (  0.144035  -0.322884    -0.249476   0.559251     0.000000   0.000000   )
+ ( -0.138757   0.325187     0.240334  -0.563240     0.000000   0.000000   )
+     freq (    5) =       3.412937 [THz] =     113.843325 [cm-1]
+ (  0.481018  -0.137951     0.277716  -0.079646     0.405627  -0.039846   )
+ (  0.492200   0.090265     0.284172   0.052115     0.407580   0.000000   )
+     freq (    6) =       3.830459 [THz] =     127.770351 [cm-1]
+ (  0.349023  -0.019354     0.201509  -0.011174    -0.576101  -0.072010   )
+ ( -0.343928  -0.062494    -0.198567  -0.036081     0.580584   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4750      0.2742      0.0000
  **************************************************************************
-     freq (    1) =       0.666757 [THz] =      22.240636 [cm-1]
- (  0.349603   0.052702    -0.605531  -0.091282     0.000001   0.000000   )
- (  0.350033   0.049759    -0.606278  -0.086186     0.000001   0.000000   )
-     freq (    2) =       0.740432 [THz] =      24.698145 [cm-1]
- (  0.352737  -0.055722     0.203651  -0.032172    -0.543673  -0.185427   )
- (  0.315866   0.166604     0.182363   0.096189    -0.574424   0.000000   )
-     freq (    3) =       1.043880 [THz] =      34.820078 [cm-1]
- ( -0.498457   0.005442    -0.287784   0.003142    -0.365259  -0.187794   )
- (  0.440810   0.232756     0.254502   0.134382     0.410708   0.000000   )
-     freq (    4) =       3.260904 [THz] =     108.772039 [cm-1]
- (  0.259172  -0.240478    -0.448899   0.416521    -0.000000   0.000000   )
- ( -0.257140   0.242650     0.445380  -0.420282     0.000000   0.000000   )
-     freq (    5) =       3.413537 [THz] =     113.863346 [cm-1]
- (  0.493112  -0.069706     0.284698  -0.040245     0.410964  -0.020426   )
- (  0.495964   0.045141     0.286345   0.026062     0.411472   0.000000   )
-     freq (    6) =       3.826571 [THz] =     127.640657 [cm-1]
- (  0.354783  -0.009651     0.204834  -0.005572    -0.575084  -0.036410   )
- ( -0.353465  -0.032049    -0.204073  -0.018503     0.576236   0.000000   )
+     freq (    1) =       0.676591 [THz] =      22.568653 [cm-1]
+ (  0.349681   0.052180    -0.605667  -0.090378     0.000001   0.000000   )
+ (  0.350107   0.049237    -0.606406  -0.085281     0.000001   0.000000   )
+     freq (    2) =       0.753370 [THz] =      25.129729 [cm-1]
+ (  0.352934  -0.056049     0.203764  -0.032360    -0.543151  -0.186322   )
+ (  0.315651   0.167535     0.182239   0.096726    -0.574221   0.000000   )
+     freq (    3) =       1.051951 [THz] =      35.089302 [cm-1]
+ ( -0.498560   0.005047    -0.287844   0.002914    -0.364457  -0.188999   )
+ (  0.440265   0.233996     0.254187   0.135098     0.410548   0.000000   )
+     freq (    4) =       3.262931 [THz] =     108.839651 [cm-1]
+ (  0.250413  -0.249586    -0.433728   0.432296     0.000000   0.000000   )
+ ( -0.248305   0.251684     0.430076  -0.435929     0.000000   0.000000   )
+     freq (    5) =       3.415954 [THz] =     113.943949 [cm-1]
+ (  0.492969  -0.069685     0.284616  -0.040233     0.411201  -0.020354   )
+ (  0.495811   0.045228     0.286257   0.026113     0.411705   0.000000   )
+     freq (    6) =       3.829187 [THz] =     127.727921 [cm-1]
+ (  0.354601  -0.009658     0.204729  -0.005576    -0.575231  -0.036463   )
+ ( -0.353279  -0.032071    -0.203966  -0.018516     0.576385   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.5000      0.2887      0.0000
  **************************************************************************
-     freq (    1) =       0.666257 [THz] =      22.223937 [cm-1]
+     freq (    1) =       0.676128 [THz] =      22.553187 [cm-1]
  (  0.353553   0.000000    -0.612373  -0.000000     0.000001   0.000000   )
  (  0.353553   0.000000    -0.612373  -0.000000     0.000001   0.000000   )
-     freq (    2) =       0.758730 [THz] =      25.308508 [cm-1]
- (  0.357532  -0.000000     0.206420  -0.000000    -0.574074  -0.000000   )
- (  0.357532   0.000000     0.206420   0.000000    -0.574074   0.000000   )
-     freq (    3) =       1.029755 [THz] =      34.348944 [cm-1]
- ( -0.497800  -0.000000    -0.287405   0.000000    -0.411817  -0.000000   )
- (  0.497800   0.000000     0.287405   0.000000     0.411817   0.000000   )
-     freq (    4) =       3.260794 [THz] =     108.768370 [cm-1]
+     freq (    2) =       0.771463 [THz] =      25.733227 [cm-1]
+ (  0.357736  -0.000000     0.206537  -0.000000    -0.573905  -0.000000   )
+ (  0.357736   0.000000     0.206537   0.000000    -0.573905   0.000000   )
+     freq (    3) =       1.037870 [THz] =      34.619610 [cm-1]
+ ( -0.497929  -0.000000    -0.287479   0.000000    -0.411609  -0.000000   )
+ (  0.497929   0.000000     0.287479   0.000000     0.411609   0.000000   )
+     freq (    4) =       3.262825 [THz] =     108.836121 [cm-1]
  (  0.353553   0.000000    -0.612372  -0.000000    -0.000000  -0.000000   )
  ( -0.353553  -0.000000     0.612372   0.000000     0.000000   0.000000   )
-     freq (    5) =       3.414525 [THz] =     113.896287 [cm-1]
- (  0.497163  -0.000000     0.287037  -0.000000     0.412842  -0.000000   )
- (  0.497163   0.000000     0.287037   0.000000     0.412842   0.000000   )
-     freq (    6) =       3.826156 [THz] =     127.626824 [cm-1]
- (  0.356644  -0.000000     0.205908  -0.000000    -0.574810  -0.000000   )
- ( -0.356644  -0.000000    -0.205908  -0.000000     0.574810   0.000000   )
+     freq (    5) =       3.416948 [THz] =     113.977113 [cm-1]
+ (  0.497017  -0.000000     0.286953  -0.000000     0.413077  -0.000000   )
+ (  0.497017   0.000000     0.286953   0.000000     0.413077   0.000000   )
+     freq (    6) =       3.828776 [THz] =     127.714205 [cm-1]
+ (  0.356464  -0.000000     0.205805  -0.000000    -0.574959  -0.000000   )
+ ( -0.356464  -0.000000    -0.205805  -0.000000     0.574959   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4917      0.3031      0.0000
  **************************************************************************
-     freq (    1) =       0.670623 [THz] =      22.369582 [cm-1]
- ( -0.045588  -0.350804     0.016285   0.610895    -0.037372   0.001956   )
- (  0.027188  -0.352707     0.015672   0.610911     0.037424   0.000000   )
-     freq (    2) =       0.758661 [THz] =      25.306219 [cm-1]
- (  0.357419  -0.009598     0.205252  -0.026576    -0.573082   0.030034   )
- (  0.357431  -0.009121     0.206362   0.015798    -0.573868   0.000000   )
-     freq (    3) =       1.030647 [THz] =      34.378680 [cm-1]
- (  0.495228  -0.049634     0.288778   0.025882     0.409588  -0.021466   )
- ( -0.497147  -0.023648    -0.287028   0.040960    -0.410150   0.000000   )
-     freq (    4) =       3.260097 [THz] =     108.745131 [cm-1]
- (  0.014764  -0.354279     0.051186   0.609607     0.005190  -0.000272   )
- (  0.033280   0.353022     0.019220  -0.611451     0.005197   0.000000   )
-     freq (    5) =       3.414768 [THz] =     113.904405 [cm-1]
- (  0.496336  -0.008877     0.284492  -0.044588     0.412530  -0.021620   )
- (  0.496120  -0.017112     0.286435   0.029638     0.413096   0.000000   )
-     freq (    6) =       3.823924 [THz] =     127.552364 [cm-1]
- (  0.356350  -0.012577     0.205003  -0.021306    -0.573996   0.030082   )
- ( -0.356520   0.006090    -0.205837  -0.010548     0.574784   0.000000   )
+     freq (    1) =       0.680410 [THz] =      22.696048 [cm-1]
+ ( -0.045653  -0.350797     0.016248   0.610891    -0.037433   0.001960   )
+ (  0.027252  -0.352704     0.015710   0.610905     0.037484   0.000000   )
+     freq (    2) =       0.771355 [THz] =      25.729630 [cm-1]
+ (  0.357622  -0.009594     0.205367  -0.026609    -0.572913   0.030025   )
+ (  0.357634  -0.009136     0.206478   0.015824    -0.573699   0.000000   )
+     freq (    3) =       1.038748 [THz] =      34.648906 [cm-1]
+ (  0.495350  -0.049687     0.288854   0.025958     0.409376  -0.021454   )
+ ( -0.497272  -0.023694    -0.287100   0.041040    -0.409938   0.000000   )
+     freq (    4) =       3.262130 [THz] =     108.812947 [cm-1]
+ (  0.014855  -0.354281     0.051238   0.609599     0.005245  -0.000275   )
+ (  0.033371   0.353018     0.019273  -0.611445     0.005252   0.000000   )
+     freq (    5) =       3.417199 [THz] =     113.985501 [cm-1]
+ (  0.496187  -0.008814     0.284399  -0.044679     0.412763  -0.021632   )
+ (  0.495969  -0.017167     0.286348   0.029734     0.413330   0.000000   )
+     freq (    6) =       3.826547 [THz] =     127.639869 [cm-1]
+ (  0.356172  -0.012557     0.204899  -0.021320    -0.574143   0.030090   )
+ ( -0.356341   0.006101    -0.205734  -0.010568     0.574931   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4833      0.3175      0.0000
  **************************************************************************
-     freq (    1) =       0.683146 [THz] =      22.787309 [cm-1]
- ( -0.091911  -0.342311     0.031421   0.606330    -0.075427   0.007925   )
- (  0.055639  -0.350042     0.032109   0.606294     0.075842   0.000000   )
-     freq (    2) =       0.758468 [THz] =      25.299781 [cm-1]
- (  0.357079  -0.019175     0.201751  -0.052997    -0.570109   0.059921   )
- (  0.357127  -0.018255     0.206186   0.031618    -0.573249   0.000000   )
-     freq (    3) =       1.033440 [THz] =      34.471853 [cm-1]
- (  0.487294  -0.099641     0.292965   0.053082     0.402714  -0.042327   )
- ( -0.495040  -0.048159    -0.285812   0.083414    -0.404932   0.000000   )
-     freq (    4) =       3.258046 [THz] =     108.676724 [cm-1]
- (  0.028769  -0.356427     0.101450   0.601449     0.009889  -0.001039   )
- (  0.065866   0.351467     0.038031  -0.608759     0.009943   0.000000   )
-     freq (    5) =       3.415490 [THz] =     113.928490 [cm-1]
- (  0.493899  -0.017996     0.277011  -0.087857     0.411601  -0.043261   )
- (  0.493074  -0.033729     0.284677   0.058420     0.413868   0.000000   )
-     freq (    6) =       3.817305 [THz] =     127.331589 [cm-1]
- (  0.355477  -0.025033     0.202275  -0.042615    -0.571550   0.060072   )
- ( -0.356146   0.012262    -0.205621  -0.021238     0.574698   0.000000   )
+     freq (    1) =       0.692703 [THz] =      23.106095 [cm-1]
+ ( -0.092011  -0.342290     0.031361   0.606318    -0.075520   0.007935   )
+ (  0.055740  -0.350031     0.032168   0.606276     0.075936   0.000000   )
+     freq (    2) =       0.771048 [THz] =      25.719386 [cm-1]
+ (  0.357280  -0.019166     0.201860  -0.053060    -0.569941   0.059903   )
+ (  0.357326  -0.018284     0.206300   0.031670    -0.573080   0.000000   )
+     freq (    3) =       1.041499 [THz] =      34.740680 [cm-1]
+ (  0.487401  -0.099723     0.293044   0.053196     0.402493  -0.042304   )
+ ( -0.495155  -0.048230    -0.285878   0.083536    -0.404711   0.000000   )
+     freq (    4) =       3.260085 [THz] =     108.744731 [cm-1]
+ (  0.028941  -0.356433     0.101547   0.601419     0.009993  -0.001050   )
+ (  0.066037   0.351456     0.038130  -0.608739     0.010048   0.000000   )
+     freq (    5) =       3.417945 [THz] =     114.010364 [cm-1]
+ (  0.493744  -0.017876     0.276896  -0.088024     0.411830  -0.043285   )
+ (  0.492908  -0.033832     0.284580   0.058599     0.414099   0.000000   )
+     freq (    6) =       3.819939 [THz] =     127.419457 [cm-1]
+ (  0.355304  -0.024993     0.202170  -0.042641    -0.571693   0.060087   )
+ ( -0.355970   0.012283    -0.205520  -0.021275     0.574842   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4750      0.3320      0.0000
  **************************************************************************
-     freq (    1) =       0.702212 [THz] =      23.423262 [cm-1]
- ( -0.139435  -0.327382     0.044183   0.598295    -0.114634   0.018153   )
- (  0.086515  -0.345161     0.049937   0.597842     0.116063   0.000000   )
-     freq (    2) =       0.758188 [THz] =      25.290415 [cm-1]
- (  0.356514  -0.028711     0.195927  -0.079105    -0.565169   0.089513   )
- (  0.356616  -0.027413     0.205890   0.047482    -0.572214   0.000000   )
-     freq (    3) =       1.038486 [THz] =      34.640169 [cm-1]
- (  0.473375  -0.150174     0.300136   0.082711     0.390656  -0.061874   )
- ( -0.491040  -0.074273    -0.283502   0.128644    -0.395526   0.000000   )
-     freq (    4) =       3.254754 [THz] =     108.566920 [cm-1]
- (  0.041385  -0.359909     0.149976   0.588275     0.013699  -0.002170   )
- (  0.097175   0.349005     0.056107  -0.604493     0.013870   0.000000   )
-     freq (    5) =       3.416670 [THz] =     113.967828 [cm-1]
- (  0.489968  -0.027547     0.265022  -0.128676     0.410074  -0.064949   )
- (  0.488245  -0.049440     0.281888   0.085633     0.415185   0.000000   )
-     freq (    6) =       3.806531 [THz] =     126.972211 [cm-1]
- (  0.354054  -0.037249     0.197695  -0.063922    -0.567460   0.089877   )
- ( -0.355522   0.018596    -0.205261  -0.032208     0.574534   0.000000   )
+     freq (    1) =       0.711446 [THz] =      23.731283 [cm-1]
+ ( -0.139515  -0.327356     0.044133   0.598279    -0.114708   0.018165   )
+ (  0.086597  -0.345148     0.049985   0.597819     0.116138   0.000000   )
+     freq (    2) =       0.770588 [THz] =      25.704053 [cm-1]
+ (  0.356710  -0.028699     0.196026  -0.079195    -0.565003   0.089487   )
+ (  0.356808  -0.027456     0.206001   0.047556    -0.572045   0.000000   )
+     freq (    3) =       1.046467 [THz] =      34.906395 [cm-1]
+ (  0.473475  -0.150245     0.300213   0.082794     0.390437  -0.061839   )
+ ( -0.491149  -0.074327    -0.283565   0.128738    -0.395304   0.000000   )
+     freq (    4) =       3.256803 [THz] =     108.635241 [cm-1]
+ (  0.041617  -0.359923     0.150102   0.588215     0.013838  -0.002192   )
+ (  0.097407   0.348982     0.056240  -0.604454     0.014011   0.000000   )
+     freq (    5) =       3.419160 [THz] =     114.050904 [cm-1]
+ (  0.489805  -0.027381     0.264878  -0.128895     0.410298  -0.064985   )
+ (  0.488058  -0.049578     0.281780   0.085872     0.415413   0.000000   )
+     freq (    6) =       3.809182 [THz] =     127.060651 [cm-1]
+ (  0.353889  -0.037193     0.197589  -0.063957    -0.567596   0.089898   )
+ ( -0.355351   0.018625    -0.205162  -0.032259     0.574671   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4667      0.3464      0.0000
  **************************************************************************
-     freq (    1) =       0.725464 [THz] =      24.198865 [cm-1]
- ( -0.188078  -0.305025     0.053432   0.586202    -0.154965   0.032933   )
- (  0.120562  -0.337458     0.069591   0.584504     0.158426   0.000000   )
-     freq (    2) =       0.757874 [THz] =      25.279961 [cm-1]
- (  0.355724  -0.038188     0.187797  -0.104738    -0.558285   0.118665   )
- (  0.355891  -0.036605     0.205469   0.063405    -0.570758   0.000000   )
-     freq (    3) =       1.046337 [THz] =      34.902051 [cm-1]
- (  0.452576  -0.200886     0.310463   0.115335     0.372635  -0.079206   )
- ( -0.484453  -0.102401    -0.279699   0.177363    -0.380960   0.000000   )
-     freq (    4) =       3.250396 [THz] =     108.421531 [cm-1]
- (  0.052169  -0.364599     0.196148   0.570606     0.016371  -0.003480   )
- (  0.126832   0.345786     0.073228  -0.598918     0.016737   0.000000   )
-     freq (    5) =       3.418278 [THz] =     114.021489 [cm-1]
- (  0.484699  -0.037626     0.249126  -0.166228     0.407966  -0.086716   )
- (  0.481930  -0.063970     0.278242   0.110800     0.417080   0.000000   )
-     freq (    6) =       3.791976 [THz] =     126.486716 [cm-1]
- (  0.352126  -0.049118     0.191216  -0.085208    -0.561708   0.119395   )
- ( -0.354643   0.025167    -0.204754  -0.043590     0.574257   0.000000   )
+     freq (    1) =       0.734356 [THz] =      24.495479 [cm-1]
+ ( -0.188070  -0.305028     0.053439   0.586204    -0.154956   0.032932   )
+ (  0.120553  -0.337461     0.069588   0.584507     0.158417   0.000000   )
+     freq (    2) =       0.770047 [THz] =      25.686001 [cm-1]
+ (  0.355916  -0.038174     0.187883  -0.104851    -0.558121   0.118631   )
+ (  0.356076  -0.036658     0.205577   0.063497    -0.570590   0.000000   )
+     freq (    3) =       1.054192 [THz] =      35.164065 [cm-1]
+ (  0.452700  -0.200897     0.310527   0.115294     0.372446  -0.079166   )
+ ( -0.484576  -0.102385    -0.279770   0.177337    -0.380767   0.000000   )
+     freq (    4) =       3.252456 [THz] =     108.490271 [cm-1]
+ (  0.052439  -0.364621     0.196287   0.570515     0.016531  -0.003514   )
+ (  0.127100   0.345751     0.073383  -0.598858     0.016900   0.000000   )
+     freq (    5) =       3.420814 [THz] =     114.106067 [cm-1]
+ (  0.484529  -0.037429     0.248952  -0.166470     0.408184  -0.086762   )
+ (  0.481722  -0.064128     0.278123   0.111073     0.417303   0.000000   )
+     freq (    6) =       3.794650 [THz] =     126.575885 [cm-1]
+ (  0.351971  -0.049050     0.191110  -0.085246    -0.561836   0.119422   )
+ ( -0.354477   0.025201    -0.204658  -0.043649     0.574387   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4583      0.3608      0.0000
  **************************************************************************
-     freq (    1) =       0.750210 [THz] =      25.024299 [cm-1]
- ( -0.236747  -0.274372     0.058302   0.569475    -0.195521   0.052363   )
- (  0.157710  -0.326277     0.091002   0.565172     0.202411   0.000000   )
-     freq (    2) =       0.757594 [THz] =      25.270609 [cm-1]
- (  0.354717  -0.047591     0.177381  -0.129726    -0.549493   0.147226   )
- (  0.354949  -0.045833     0.204911   0.079400    -0.568874   0.000000   )
-     freq (    3) =       1.057650 [THz] =      35.279399 [cm-1]
- (  0.424108  -0.250610     0.323939   0.150441     0.347945  -0.093232   )
- ( -0.474520  -0.132304    -0.273964   0.229156    -0.360219   0.000000   )
-     freq (    4) =       3.245188 [THz] =     108.247831 [cm-1]
- (  0.060895  -0.370345     0.239555   0.549008     0.017824  -0.004776   )
- (  0.154671   0.341966     0.089301  -0.592302     0.018453   0.000000   )
-     freq (    5) =       3.420290 [THz] =     114.088597 [cm-1]
- (  0.478253  -0.048234     0.229981  -0.200037     0.405277  -0.108594   )
- (  0.474440  -0.077190     0.273918   0.133697     0.419573   0.000000   )
-     freq (    6) =       3.774142 [THz] =     125.891820 [cm-1]
- (  0.349753  -0.060541     0.182777  -0.106435    -0.554270   0.148516   )
- ( -0.353505   0.032044    -0.204096  -0.055502     0.573822   0.000000   )
+     freq (    1) =       0.758815 [THz] =      25.311359 [cm-1]
+ ( -0.236608  -0.274460     0.058428   0.569530    -0.195377   0.052334   )
+ (  0.157537  -0.326333     0.090921   0.565253     0.202264   0.000000   )
+     freq (    2) =       0.769510 [THz] =      25.668107 [cm-1]
+ (  0.354902  -0.047577     0.177457  -0.129856    -0.549330   0.147186   )
+ (  0.355123  -0.045896     0.205019   0.079504    -0.568707   0.000000   )
+     freq (    3) =       1.065315 [THz] =      35.535098 [cm-1]
+ (  0.424310  -0.250529     0.323977   0.150197     0.347835  -0.093202   )
+ ( -0.474693  -0.132173    -0.274064   0.228931    -0.360105   0.000000   )
+     freq (    4) =       3.247264 [THz] =     108.317066 [cm-1]
+ (  0.061177  -0.370375     0.239691   0.548891     0.017988  -0.004820   )
+ (  0.154951   0.341921     0.089463  -0.592224     0.018623   0.000000   )
+     freq (    5) =       3.422875 [THz] =     114.174826 [cm-1]
+ (  0.478078  -0.048021     0.229784  -0.200273     0.405488  -0.108650   )
+ (  0.474216  -0.077351     0.273789   0.133976     0.419792   0.000000   )
+     freq (    6) =       3.776840 [THz] =     125.981807 [cm-1]
+ (  0.349608  -0.060466     0.182672  -0.106469    -0.554389   0.148548   )
+ ( -0.353345   0.032079    -0.204004  -0.055563     0.573945   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4500      0.3753      0.0000
  **************************************************************************
-     freq (    1) =       0.757414 [THz] =      25.264620 [cm-1]
- (  0.353476  -0.056901     0.164755  -0.153903    -0.538826   0.175080   )
- (  0.353759  -0.055117     0.204251   0.095457    -0.566557   0.000000   )
-     freq (    2) =       0.773881 [THz] =      25.813893 [cm-1]
- ( -0.283141  -0.235399     0.058753   0.547980    -0.234282   0.076135   )
- (  0.196526  -0.311382     0.113482   0.539311     0.246343   0.000000   )
-     freq (    3) =       1.072973 [THz] =      35.790534 [cm-1]
- (  0.388006  -0.297246     0.340195   0.185948     0.316556  -0.102855   )
- ( -0.460870  -0.162797    -0.266083   0.281973    -0.332847   0.000000   )
-     freq (    4) =       3.239376 [THz] =     108.053947 [cm-1]
- (  0.067514  -0.376989     0.279958   0.524006     0.018119  -0.005887   )
- (  0.180704   0.337676     0.104331  -0.584870     0.019052   0.000000   )
-     freq (    5) =       3.422687 [THz] =     114.168535 [cm-1]
- (  0.470767  -0.059281     0.208215  -0.229913     0.401984  -0.130612   )
- (  0.466045  -0.089096     0.269071   0.154318     0.422671   0.000000   )
-     freq (    6) =       3.753633 [THz] =     125.207715 [cm-1]
- (  0.347006  -0.071441     0.172307  -0.127534    -0.545121   0.177120   )
- ( -0.352099   0.039287    -0.203284  -0.068046     0.573174   0.000000   )
+     freq (    1) =       0.769070 [THz] =      25.653408 [cm-1]
+ (  0.353657  -0.056890     0.164812  -0.154043    -0.538667   0.175029   )
+ (  0.353927  -0.055184     0.204349   0.095572    -0.566390   0.000000   )
+     freq (    2) =       0.782316 [THz] =      26.095252 [cm-1]
+ ( -0.282859  -0.235626     0.059010   0.548132    -0.234002   0.076045   )
+ (  0.196186  -0.311512     0.113288   0.539534     0.246048   0.000000   )
+     freq (    3) =       1.080377 [THz] =      36.037490 [cm-1]
+ (  0.388333  -0.297084     0.340201   0.185481     0.316573  -0.102861   )
+ ( -0.461130  -0.162542    -0.266234   0.281531    -0.332865   0.000000   )
+     freq (    4) =       3.241467 [THz] =     108.123713 [cm-1]
+ (  0.067786  -0.377024     0.280079   0.523874     0.018275  -0.005938   )
+ (  0.180974   0.337625     0.104487  -0.584783     0.019215   0.000000   )
+     freq (    5) =       3.425321 [THz] =     114.256409 [cm-1]
+ (  0.470592  -0.059066     0.208007  -0.230118     0.402189  -0.130679   )
+ (  0.465812  -0.089246     0.268937   0.154578     0.422887   0.000000   )
+     freq (    6) =       3.756355 [THz] =     125.298519 [cm-1]
+ (  0.346871  -0.071364     0.172207  -0.127558    -0.545231   0.177156   )
+ ( -0.351946   0.039317    -0.203196  -0.068100     0.573290   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4417      0.3897      0.0000
  **************************************************************************
-     freq (    1) =       0.757398 [THz] =      25.264070 [cm-1]
- (  0.352029  -0.066122     0.149927  -0.177078    -0.526351   0.202050   )
- (  0.352343  -0.064427     0.203429   0.111586    -0.563799   0.000000   )
-     freq (    2) =       0.794501 [THz] =      26.501689 [cm-1]
- ( -0.323982  -0.189738     0.055644   0.522683    -0.268541   0.103088   )
- (  0.234462  -0.293244     0.135373   0.507905     0.287648   0.000000   )
-     freq (    3) =       1.092439 [THz] =      36.439856 [cm-1]
- (  0.345860  -0.338263     0.358461   0.218336     0.279753  -0.107387   )
- ( -0.444111  -0.191851    -0.256408   0.332295    -0.299656   0.000000   )
-     freq (    4) =       3.233210 [THz] =     107.848286 [cm-1]
- (  0.072104  -0.384380     0.317232   0.496053     0.017421  -0.006687   )
- (  0.205063   0.333011     0.118395  -0.576790     0.018661   0.000000   )
-     freq (    5) =       3.425460 [THz] =     114.261049 [cm-1]
- (  0.462352  -0.070615     0.184370  -0.255870     0.398041  -0.152794   )
- (  0.456949  -0.099768     0.263819   0.172803     0.426360   0.000000   )
-     freq (    6) =       3.731131 [THz] =     124.457119 [cm-1]
- (  0.343963  -0.081756     0.159740  -0.148404    -0.534237   0.205074   )
- ( -0.350416   0.046939    -0.202313  -0.081301     0.572245   0.000000   )
+     freq (    1) =       0.768811 [THz] =      25.644780 [cm-1]
+ (  0.352204  -0.066116     0.149971  -0.177223    -0.526195   0.201990   )
+ (  0.352505  -0.064496     0.203522   0.111706    -0.563632   0.000000   )
+     freq (    2) =       0.802911 [THz] =      26.782242 [cm-1]
+ ( -0.323635  -0.190103     0.056024   0.522939    -0.268177   0.102948   )
+ (  0.234007  -0.293461     0.135110   0.508281     0.287258   0.000000   )
+     freq (    3) =       1.099514 [THz] =      36.675844 [cm-1]
+ (  0.346312  -0.338075     0.358443   0.217718     0.279905  -0.107445   )
+ ( -0.444465  -0.191514    -0.256612   0.331711    -0.299818   0.000000   )
+     freq (    4) =       3.235317 [THz] =     107.918565 [cm-1]
+ (  0.072349  -0.384419     0.317331   0.495919     0.017557  -0.006739   )
+ (  0.205305   0.332959     0.118535  -0.576701     0.018806   0.000000   )
+     freq (    5) =       3.428139 [THz] =     114.350416 [cm-1]
+ (  0.462180  -0.070412     0.184165  -0.256028     0.398241  -0.152870   )
+ (  0.456715  -0.099895     0.263685   0.173024     0.426573   0.000000   )
+     freq (    6) =       3.733874 [THz] =     124.548639 [cm-1]
+ (  0.343836  -0.081684     0.159648  -0.148409    -0.534341   0.205114   )
+ ( -0.350271   0.046961    -0.202229  -0.081339     0.572356   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4333      0.4041      0.0000
  **************************************************************************
-     freq (    1) =       0.757596 [THz] =      25.270686 [cm-1]
- ( -0.350365   0.075247    -0.132996   0.199070     0.512127  -0.228016   )
- ( -0.350680   0.073766    -0.202467  -0.127764     0.560594   0.000000   )
-     freq (    2) =       0.811005 [THz] =      27.052224 [cm-1]
- (  0.356488   0.140548    -0.050988  -0.495644     0.295880  -0.131738   )
- ( -0.268499   0.273396    -0.155022  -0.473530    -0.323883   0.000000   )
-     freq (    3) =       1.115516 [THz] =      37.209594 [cm-1]
- (  0.300797  -0.371808     0.377796   0.243823     0.240143  -0.106918   )
- ( -0.426020  -0.217319    -0.245963   0.376407    -0.262869   0.000000   )
-     freq (    4) =       3.226937 [THz] =     107.639035 [cm-1]
- (  0.074813  -0.392384     0.351318   0.465520     0.015954  -0.007103   )
- (  0.227940   0.328032     0.131603  -0.568167     0.017464   0.000000   )
-     freq (    5) =       3.428614 [THz] =     114.366238 [cm-1]
- (  0.453087  -0.082046     0.158891  -0.278036     0.393387  -0.175147   )
- (  0.447287  -0.109334     0.258241   0.189372     0.430616   0.000000   )
-     freq (    6) =       3.707358 [THz] =     123.664159 [cm-1]
- (  0.340705  -0.091452     0.145014  -0.168903    -0.521601   0.232232   )
- ( -0.348446   0.055032    -0.201175  -0.095318     0.570964   0.000000   )
+     freq (    1) =       0.768809 [THz] =      25.644702 [cm-1]
+ ( -0.350536   0.075246    -0.133029   0.199217     0.511975  -0.227948   )
+ ( -0.350835   0.073836    -0.202557  -0.127885     0.560427   0.000000   )
+     freq (    2) =       0.819537 [THz] =      27.336797 [cm-1]
+ (  0.356178   0.140979    -0.051418  -0.495961     0.295514  -0.131575   )
+ ( -0.268041   0.273664    -0.154757  -0.473995    -0.323482   0.000000   )
+     freq (    3) =       1.122222 [THz] =      37.433292 [cm-1]
+ (  0.301301  -0.371661     0.377768   0.243191     0.240378  -0.107023   )
+ ( -0.426420  -0.216979    -0.246194   0.375818    -0.263126   0.000000   )
+     freq (    4) =       3.229057 [THz] =     107.709759 [cm-1]
+ (  0.075016  -0.392421     0.351390   0.465397     0.016063  -0.007152   )
+ (  0.228141   0.327984     0.131719  -0.568084     0.017583   0.000000   )
+     freq (    5) =       3.431329 [THz] =     114.456822 [cm-1]
+ (  0.452922  -0.081866     0.158703  -0.278138     0.393580  -0.175233   )
+ (  0.447063  -0.109432     0.258112   0.189541     0.430827   0.000000   )
+     freq (    6) =       3.710117 [THz] =     123.756190 [cm-1]
+ (  0.340582  -0.091388     0.144935  -0.168884    -0.521701   0.232276   )
+ ( -0.348308   0.055040    -0.201096  -0.095332     0.571073   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4250      0.4186      0.0000
  **************************************************************************
-     freq (    1) =       0.758050 [THz] =      25.285823 [cm-1]
- ( -0.348490   0.084277    -0.114055   0.219692     0.496234  -0.252846   )
- ( -0.348767   0.083120    -0.201362  -0.143966     0.556937   0.000000   )
-     freq (    2) =       0.823244 [THz] =      27.460468 [cm-1]
- (  0.379435   0.091459    -0.046979  -0.469336     0.315245  -0.160628   )
- ( -0.296556   0.253753    -0.171219  -0.439508    -0.353809   0.000000   )
-     freq (    3) =       1.141029 [THz] =      38.060625 [cm-1]
- (  0.256374  -0.397566     0.397382   0.259872     0.200760  -0.102292   )
- ( -0.408922  -0.237843    -0.236091   0.411955    -0.225318   0.000000   )
-     freq (    4) =       3.220782 [THz] =     107.433736 [cm-1]
- (  0.075808  -0.400881     0.382175   0.432717     0.013964  -0.007115   )
- (  0.249540   0.322772     0.144074  -0.559057     0.015672   0.000000   )
-     freq (    5) =       3.432158 [THz] =     114.484481 [cm-1]
- (  0.443036  -0.093373     0.132135  -0.296590     0.387946  -0.197669   )
- (  0.437139  -0.117938     0.252382   0.204275     0.435402   0.000000   )
-     freq (    6) =       3.683044 [THz] =     122.853130 [cm-1]
- (  0.337306  -0.100516     0.128091  -0.188847    -0.507210   0.258436   )
- ( -0.346175   0.063573    -0.199864  -0.110112     0.569255   0.000000   )
+     freq (    1) =       0.769122 [THz] =      25.655162 [cm-1]
+ ( -0.348655   0.084284    -0.114079   0.219837     0.496086  -0.252770   )
+ ( -0.348918   0.083189    -0.201449  -0.144085     0.556770   0.000000   )
+     freq (    2) =       0.832016 [THz] =      27.753056 [cm-1]
+ (  0.379241   0.091844    -0.047358  -0.469638     0.314939  -0.160472   )
+ ( -0.296208   0.254007    -0.171018  -0.439950    -0.353466   0.000000   )
+     freq (    3) =       1.147366 [THz] =      38.272011 [cm-1]
+ (  0.256819  -0.397490     0.397357   0.259361     0.200992  -0.102410   )
+ ( -0.409284  -0.237573    -0.236300   0.411488    -0.225578   0.000000   )
+     freq (    4) =       3.222912 [THz] =     107.504788 [cm-1]
+ (  0.075963  -0.400914     0.382222   0.432614     0.014042  -0.007155   )
+ (  0.249693   0.322732     0.144162  -0.558987     0.015760   0.000000   )
+     freq (    5) =       3.434899 [THz] =     114.575910 [cm-1]
+ (  0.442880  -0.093223     0.131979  -0.296632     0.388134  -0.197764   )
+ (  0.436931  -0.118001     0.252262   0.204384     0.435613   0.000000   )
+     freq (    6) =       3.685809 [THz] =     122.945365 [cm-1]
+ (  0.337185  -0.100465     0.128031  -0.188798    -0.507308   0.258486   )
+ ( -0.346044   0.063564    -0.199789  -0.110096     0.569365   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4167      0.4330      0.0000
  **************************************************************************
-     freq (    1) =       0.758792 [THz] =      25.310592 [cm-1]
- ( -0.346403   0.093222    -0.093223   0.238760     0.478762  -0.276415   )
- ( -0.346604   0.092470    -0.200113  -0.160160     0.552828   0.000000   )
-     freq (    2) =       0.831670 [THz] =      27.741541 [cm-1]
- (  0.393331   0.045291    -0.045292  -0.445628     0.327036  -0.188816   )
- ( -0.317988   0.235890    -0.183592  -0.408570    -0.377629   0.000000   )
-     freq (    3) =       1.167470 [THz] =      38.942612 [cm-1]
- (  0.215282  -0.416624     0.416624   0.265794     0.163989  -0.094679   )
- ( -0.394752  -0.253166    -0.227910   0.438496    -0.189358   0.000000   )
-     freq (    4) =       3.214942 [THz] =     107.238938 [cm-1]
- (  0.075252  -0.409770     0.409769   0.397911     0.011689  -0.006749   )
- (  0.270054   0.317246     0.155917  -0.549485     0.013497   0.000000   )
-     freq (    5) =       3.436111 [THz] =     114.616315 [cm-1]
- (  0.432253  -0.104395     0.104395  -0.311707     0.381641  -0.220340   )
- (  0.426539  -0.125717     0.246263   0.217749     0.440681   0.000000   )
-     freq (    6) =       3.658883 [THz] =     122.047192 [cm-1]
- (  0.333833  -0.108964     0.108964  -0.208012    -0.491075   0.283522   )
- ( -0.343590   0.072551    -0.198372  -0.125662     0.567045   0.000000   )
+     freq (    1) =       0.769799 [THz] =      25.677717 [cm-1]
+ ( -0.346564   0.093239    -0.093239   0.238902     0.478616  -0.276331   )
+ ( -0.346753   0.092536    -0.200199  -0.160275     0.552659   0.000000   )
+     freq (    2) =       0.840772 [THz] =      28.045122 [cm-1]
+ (  0.393277   0.045528    -0.045529  -0.445848     0.326809  -0.188685   )
+ ( -0.317823   0.236069    -0.183497  -0.408880    -0.377368   0.000000   )
+     freq (    3) =       1.173472 [THz] =      39.142824 [cm-1]
+ (  0.215570  -0.416608     0.416608   0.265487     0.164139  -0.094766   )
+ ( -0.394993  -0.253008    -0.228050   0.438222    -0.189532   0.000000   )
+     freq (    4) =       3.217078 [THz] =     107.310175 [cm-1]
+ (  0.075356  -0.409795     0.409794   0.397837     0.011736  -0.006776   )
+ (  0.270156   0.317216     0.155977  -0.549433     0.013551   0.000000   )
+     freq (    5) =       3.438864 [THz] =     114.708157 [cm-1]
+ (  0.432105  -0.104280     0.104280  -0.311693     0.381822  -0.220445   )
+ (  0.426354  -0.125744     0.246155   0.217794     0.440890   0.000000   )
+     freq (    6) =       3.661642 [THz] =     122.139246 [cm-1]
+ (  0.333711  -0.108927     0.108927  -0.207932    -0.491175   0.283580   )
+ ( -0.343466   0.072521    -0.198300  -0.125611     0.567161   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4083      0.4474      0.0000
  **************************************************************************
-     freq (    1) =       0.759858 [THz] =      25.346128 [cm-1]
- (  0.344105  -0.102093     0.070639  -0.256094    -0.459813   0.298607   )
- (  0.344195  -0.101791     0.198722   0.176306    -0.548265   0.000000   )
-     freq (    2) =       0.836959 [THz] =      27.917961 [cm-1]
- ( -0.399664  -0.003579     0.046816   0.425341    -0.332466   0.215908   )
- (  0.333236  -0.220675     0.192395   0.382218     0.396421   0.000000   )
-     freq (    3) =       1.193360 [THz] =      39.806198 [cm-1]
- (  0.178850  -0.430691     0.435063   0.262275     0.131138  -0.085162   )
- ( -0.384567  -0.263800    -0.222030   0.456914    -0.156364   0.000000   )
-     freq (    4) =       3.209576 [THz] =     107.059940 [cm-1]
- (  0.073280  -0.418958     0.434054   0.361354     0.009345  -0.006069   )
- (  0.289637   0.311458     0.167224  -0.539459     0.011143   0.000000   )
-     freq (    5) =       3.440488 [THz] =     114.762319 [cm-1]
- (  0.420789  -0.114930     0.075921  -0.323546     0.374391  -0.243132   )
- (  0.415499  -0.132790     0.239888   0.229999     0.446410   0.000000   )
-     freq (    6) =       3.635496 [THz] =     121.267101 [cm-1]
- (  0.330339  -0.116834     0.087670  -0.226140    -0.473237   0.307323   )
- ( -0.340678   0.081931    -0.196691  -0.141908     0.564270   0.000000   )
+     freq (    1) =       0.770878 [THz] =      25.713724 [cm-1]
+ (  0.344264  -0.102120     0.070650  -0.256233    -0.459670   0.298514   )
+ (  0.344342  -0.101855     0.198807   0.176416    -0.548094   0.000000   )
+     freq (    2) =       0.846454 [THz] =      28.234670 [cm-1]
+ ( -0.399734  -0.003611     0.046857   0.425448    -0.332306   0.215803   )
+ (  0.333278  -0.220740     0.192419   0.382330     0.396230   0.000000   )
+     freq (    3) =       1.199082 [THz] =      39.997073 [cm-1]
+ (  0.178929  -0.430697     0.435061   0.262197     0.131164  -0.085179   )
+ ( -0.384636  -0.263762    -0.222070   0.456848    -0.156395   0.000000   )
+     freq (    4) =       3.211713 [THz] =     107.131206 [cm-1]
+ (  0.073335  -0.418973     0.434064   0.361313     0.009362  -0.006080   )
+ (  0.289691   0.311441     0.167255  -0.539430     0.011163   0.000000   )
+     freq (    5) =       3.443240 [THz] =     114.854119 [cm-1]
+ (  0.420650  -0.114851     0.075853  -0.323482     0.374566  -0.243246   )
+ (  0.415339  -0.132780     0.239796   0.229982     0.446619   0.000000   )
+     freq (    6) =       3.638237 [THz] =     121.358539 [cm-1]
+ (  0.330212  -0.116812     0.087661  -0.226028    -0.473342   0.307392   )
+ ( -0.340559   0.081879    -0.196622  -0.141819     0.564396   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4000      0.4619      0.0000
  **************************************************************************
-     freq (    1) =       0.761292 [THz] =      25.393967 [cm-1]
- ( -0.341597   0.110907    -0.046466   0.271530     0.439500  -0.319317   )
- ( -0.341547   0.111060    -0.197193  -0.192361     0.543252   0.000000   )
-     freq (    2) =       0.839746 [THz] =      28.010918 [cm-1]
- (  0.400115  -0.033165    -0.051816  -0.408419     0.332894  -0.241864   )
- ( -0.343193   0.208352    -0.198144  -0.360874    -0.411481   0.000000   )
-     freq (    3) =       1.217489 [THz] =      40.611059 [cm-1]
- (  0.147302  -0.441420     0.452277   0.250598     0.102644  -0.074575   )
- ( -0.378630  -0.270535    -0.218602   0.468579    -0.126875   0.000000   )
-     freq (    4) =       3.204800 [THz] =     106.900618 [cm-1]
- ( -0.069993   0.428360    -0.454982  -0.323300    -0.007108   0.005164   )
- ( -0.308407  -0.305411    -0.178061   0.528986    -0.008786   0.000000   )
-     freq (    5) =       3.445305 [THz] =     114.923016 [cm-1]
- ( -0.408705   0.124820    -0.046945   0.332230    -0.366119   0.266001   )
- ( -0.404017   0.139249    -0.233259  -0.241186    -0.452548   0.000000   )
-     freq (    6) =       3.613401 [THz] =     120.530076 [cm-1]
- ( -0.326859   0.124183    -0.064294   0.242944     0.453761  -0.329677   )
- (  0.337428  -0.091657     0.194814   0.158754    -0.560880   0.000000   )
+     freq (    1) =       0.772406 [THz] =      25.764690 [cm-1]
+ ( -0.341753   0.110945    -0.046472   0.271667     0.439358  -0.319214   )
+ ( -0.341696   0.111122    -0.197279  -0.192467     0.543078   0.000000   )
+     freq (    2) =       0.849679 [THz] =      28.342240 [cm-1]
+ (  0.400276  -0.033353    -0.051645  -0.408419     0.332773  -0.241776   )
+ ( -0.343434   0.208294    -0.198283  -0.360774    -0.411331   0.000000   )
+     freq (    3) =       1.222993 [THz] =      40.794662 [cm-1]
+ (  0.147168  -0.441408     0.452293   0.250734     0.102537  -0.074497   )
+ ( -0.378514  -0.270604    -0.218535   0.468699    -0.126743   0.000000   )
+     freq (    4) =       3.206933 [THz] =     106.971768 [cm-1]
+ ( -0.070004   0.428363    -0.454984  -0.323291    -0.007099   0.005158   )
+ ( -0.308418  -0.305408    -0.178068   0.528979    -0.008775   0.000000   )
+     freq (    5) =       3.448043 [THz] =     115.014337 [cm-1]
+ ( -0.408572   0.124775    -0.046924   0.332127    -0.366289   0.266124   )
+ ( -0.403883   0.139208    -0.233182  -0.241115    -0.452758   0.000000   )
+     freq (    6) =       3.616111 [THz] =     120.620468 [cm-1]
+ ( -0.326724   0.124175    -0.064315   0.242803     0.453874  -0.329759   )
+ (  0.337313  -0.091584     0.194748   0.158628    -0.561019   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3917      0.4763      0.0000
  **************************************************************************
-     freq (    1) =       0.763165 [THz] =      25.456448 [cm-1]
- ( -0.338875   0.119681    -0.020883   0.284918     0.417946  -0.338447   )
- ( -0.338673   0.120252    -0.195534  -0.208281     0.537797   0.000000   )
-     freq (    2) =       0.840514 [THz] =      28.036524 [cm-1]
- (  0.396154  -0.065006    -0.060190  -0.394305     0.329474  -0.266804   )
- ( -0.348778   0.198789    -0.201368  -0.344311    -0.423955   0.000000   )
-     freq (    3) =       1.239009 [THz] =      41.328891 [cm-1]
- (  0.120241  -0.450113     0.467834   0.232126     0.078444  -0.063523   )
- ( -0.376710  -0.274134    -0.217494   0.474813    -0.100938   0.000000   )
-     freq (    4) =       3.200685 [THz] =     106.763369 [cm-1]
- (  0.065459  -0.437890     0.472505   0.284013     0.005110  -0.004138   )
- (  0.326442   0.299113     0.188474  -0.518075     0.006576   0.000000   )
-     freq (    5) =       3.450575 [THz] =     115.098804 [cm-1]
- ( -0.396065   0.133938    -0.017696   0.337858    -0.356753   0.288892   )
- ( -0.392091   0.145162    -0.226374  -0.251429    -0.459055   0.000000   )
-     freq (    6) =       3.592981 [THz] =     119.848933 [cm-1]
- (  0.323409  -0.131084     0.038978  -0.258128    -0.432748   0.350433   )
- ( -0.333830   0.101656    -0.192737  -0.176074     0.556843   0.000000   )
+     freq (    1) =       0.774444 [THz] =      25.832671 [cm-1]
+ ( -0.339030   0.119729    -0.020884   0.285054     0.417806  -0.338334   )
+ ( -0.338824   0.120312    -0.195621  -0.208385     0.537617   0.000000   )
+     freq (    2) =       0.850912 [THz] =      28.383380 [cm-1]
+ (  0.396368  -0.065395    -0.059824  -0.394229     0.329367  -0.266718   )
+ ( -0.349189   0.198622    -0.201605  -0.344021    -0.423817   0.000000   )
+     freq (    3) =       1.244354 [THz] =      41.507176 [cm-1]
+ (  0.119925  -0.450057     0.467877   0.232438     0.078222  -0.063343   )
+ ( -0.376429  -0.274289    -0.217331   0.475082    -0.100653   0.000000   )
+     freq (    4) =       3.202811 [THz] =     106.834288 [cm-1]
+ (  0.065435  -0.437882     0.472504   0.284034     0.005080  -0.004114   )
+ (  0.326418   0.299121     0.188460  -0.518090     0.006537   0.000000   )
+     freq (    5) =       3.453287 [THz] =     115.189256 [cm-1]
+ ( -0.395937   0.133922    -0.017721   0.337727    -0.356917   0.289026   )
+ ( -0.391981   0.145094    -0.226310  -0.251311    -0.459266   0.000000   )
+     freq (    6) =       3.595648 [THz] =     119.937906 [cm-1]
+ (  0.323264  -0.131086     0.039028  -0.257964    -0.432870   0.350531   )
+ ( -0.333719   0.101564    -0.192673  -0.175914     0.556999   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3833      0.4907      0.0000
  **************************************************************************
-     freq (    1) =       0.765582 [THz] =      25.537077 [cm-1]
- ( -0.335936   0.128433     0.005916   0.296128     0.395283  -0.355916   )
- ( -0.335588   0.129341    -0.193752  -0.224025     0.531907   0.000000   )
-     freq (    2) =       0.839576 [THz] =      28.005249 [cm-1]
- (  0.388927  -0.092257    -0.071658  -0.382234     0.323064  -0.290889   )
- ( -0.350761   0.191683    -0.202513  -0.332003    -0.434726   0.000000   )
-     freq (    3) =       1.257424 [THz] =      41.943143 [cm-1]
- (  0.097005  -0.457695     0.481308   0.208096     0.058254  -0.052452   )
- ( -0.378346  -0.275225    -0.218438   0.476703    -0.078388   0.000000   )
-     freq (    4) =       3.197262 [THz] =     106.649165 [cm-1]
- (  0.059713  -0.447460     0.486584   0.243781     0.003436  -0.003094   )
- (  0.343782   0.292575     0.198486  -0.506750     0.004624   0.000000   )
-     freq (    5) =       3.456305 [THz] =     115.289919 [cm-1]
- ( -0.382946   0.142191     0.011584   0.340509    -0.346224   0.311742   )
- ( -0.379729   0.150572    -0.219236  -0.260798    -0.465891   0.000000   )
-     freq (    6) =       3.574473 [THz] =     119.231579 [cm-1]
- (  0.319987  -0.137616     0.011912  -0.271403    -0.410327   0.369460   )
- ( -0.329880   0.111845    -0.190456  -0.193721     0.552149   0.000000   )
+     freq (    1) =       0.777082 [THz] =      25.920664 [cm-1]
+ ( -0.336090   0.128490     0.005921   0.296265     0.395144  -0.355790   )
+ ( -0.335740   0.129402    -0.193840  -0.224130     0.531719   0.000000   )
+     freq (    2) =       0.850450 [THz] =      28.367962 [cm-1]
+ (  0.389165  -0.092803    -0.071140  -0.382126     0.322953  -0.290790   )
+ ( -0.351303   0.191436    -0.202826  -0.331576    -0.434577   0.000000   )
+     freq (    3) =       1.262659 [THz] =      42.117765 [cm-1]
+ (  0.096558  -0.457582     0.481383   0.208530     0.057950  -0.052178   )
+ ( -0.377939  -0.275440    -0.218203   0.477076    -0.077979   0.000000   )
+     freq (    4) =       3.199378 [THz] =     106.719777 [cm-1]
+ (  0.059665  -0.447442     0.486585   0.243823     0.003393  -0.003055   )
+ (  0.343734   0.292594     0.198458  -0.506783     0.004565   0.000000   )
+     freq (    5) =       3.458981 [THz] =     115.379196 [cm-1]
+ ( -0.382818   0.142196     0.011520   0.340359    -0.346383   0.311885   )
+ ( -0.379637   0.150483    -0.219183  -0.260645    -0.466105   0.000000   )
+     freq (    6) =       3.577090 [THz] =     119.318877 [cm-1]
+ (  0.319833  -0.137622     0.011990  -0.271222    -0.410457   0.369577   )
+ ( -0.329770   0.111737    -0.190393  -0.193534     0.552324   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3750      0.5052      0.0000
  **************************************************************************
-     freq (    1) =       0.768691 [THz] =      25.640760 [cm-1]
- ( -0.332775   0.137178     0.033729   0.305056     0.371648  -0.371649   )
- ( -0.332307   0.138309    -0.191858  -0.239557     0.525591   0.000000   )
-     freq (    2) =       0.837103 [THz] =      27.922755 [cm-1]
- (  0.379303  -0.115306    -0.085847  -0.371409     0.314260  -0.314261   )
- ( -0.349741   0.186675    -0.201924  -0.323329    -0.444432   0.000000   )
-     freq (    3) =       1.272536 [THz] =      42.447218 [cm-1]
- (  0.076862  -0.464769     0.492293   0.179583     0.041711  -0.041711   )
- ( -0.382990  -0.274292    -0.221120   0.475088    -0.058988   0.000000   )
-     freq (    4) =       3.194520 [THz] =     106.557717 [cm-1]
- (  0.052771  -0.456974     0.497202   0.202907     0.002125  -0.002125   )
- (  0.360440   0.285820     0.208104  -0.495049     0.003005   0.000000   )
-     freq (    5) =       3.462496 [THz] =     115.496442 [cm-1]
- ( -0.369427   0.149521     0.040636   0.340251    -0.334474   0.334474   )
- ( -0.366952   0.155497    -0.211860  -0.269328    -0.473017   0.000000   )
-     freq (    6) =       3.557965 [THz] =     118.680946 [cm-1]
- (  0.316578  -0.143855    -0.016667  -0.282498    -0.386653   0.386653   )
- ( -0.325575   0.122134    -0.187971  -0.211542     0.546810   0.000000   )
+     freq (    1) =       0.780446 [THz] =      26.032874 [cm-1]
+ ( -0.332929   0.137243     0.033742   0.305196     0.371510  -0.371511   )
+ ( -0.332461   0.138371    -0.191947  -0.239664     0.525395   0.000000   )
+     freq (    2) =       0.848441 [THz] =      28.300959 [cm-1]
+ (  0.379541  -0.115951    -0.085240  -0.371312     0.314137  -0.314139   )
+ ( -0.350366   0.186387    -0.202284  -0.322830    -0.444258   0.000000   )
+     freq (    3) =       1.277699 [THz] =      42.619455 [cm-1]
+ (  0.076349  -0.464607     0.492402   0.180081     0.041366  -0.041366   )
+ ( -0.382513  -0.274540    -0.220845   0.475517    -0.058500   0.000000   )
+     freq (    4) =       3.196627 [THz] =     106.627994 [cm-1]
+ (  0.052709  -0.456949     0.497209   0.202962     0.002075  -0.002075   )
+ (  0.360380   0.285845     0.208069  -0.495094     0.002935   0.000000   )
+     freq (    5) =       3.465131 [THz] =     115.584339 [cm-1]
+ ( -0.369297   0.149537     0.040544   0.340093    -0.334628   0.334628   )
+ ( -0.366871   0.155394    -0.211813  -0.269151    -0.473235   0.000000   )
+     freq (    6) =       3.560529 [THz] =     118.766478 [cm-1]
+ (  0.316416  -0.143860    -0.016568  -0.282309    -0.386790   0.386790   )
+ ( -0.325464   0.122016    -0.187907  -0.211338     0.547003   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3667      0.5196      0.0000
  **************************************************************************
-     freq (    1) =       0.772680 [THz] =      25.773847 [cm-1]
- ( -0.329386   0.145926     0.062349   0.311621     0.347184  -0.385588   )
- ( -0.328847   0.147138    -0.189860  -0.254850     0.518860   0.000000   )
-     freq (    2) =       0.833158 [THz] =      27.791161 [cm-1]
- (  0.367933  -0.134547    -0.102325  -0.361084     0.303456  -0.337023   )
- ( -0.346183   0.183398    -0.199869  -0.317654    -0.453509   0.000000   )
-     freq (    3) =       1.284374 [THz] =      42.842107 [cm-1]
- (  0.059103  -0.471702     0.500434   0.147532     0.028427  -0.031571   )
- ( -0.390090  -0.271709    -0.225219   0.470613    -0.042483   0.000000   )
-     freq (    4) =       3.192422 [THz] =     106.487728 [cm-1]
- (  0.044629  -0.466331     0.504372   0.161708     0.001175  -0.001305   )
- (  0.376410   0.278877     0.217326  -0.483022     0.001757   0.000000   )
-     freq (    5) =       3.469148 [THz] =     115.718328 [cm-1]
- ( -0.355594   0.155905     0.069185   0.337162    -0.321449   0.357005   )
- ( -0.353799   0.159938    -0.204266  -0.277020    -0.480397   0.000000   )
-     freq (    6) =       3.543408 [THz] =     118.195363 [cm-1]
- (  0.313155  -0.149869    -0.046492  -0.291182    -0.361903   0.401934   )
- ( -0.320916   0.132438    -0.185281  -0.229389     0.540855   0.000000   )
+     freq (    1) =       0.784701 [THz] =      26.174817 [cm-1]
+ ( -0.329539   0.145999     0.062373   0.311763     0.347047  -0.385435   )
+ ( -0.329002   0.147203    -0.189950  -0.254962     0.518654   0.000000   )
+     freq (    2) =       0.844926 [THz] =      28.183699 [cm-1]
+ (  0.368157  -0.135223    -0.101705  -0.361033     0.303320  -0.336873   )
+ ( -0.346835   0.183113    -0.200246  -0.317159    -0.453306   0.000000   )
+     freq (    3) =       1.289493 [THz] =      43.012861 [cm-1]
+ (  0.058590  -0.471509     0.500571   0.148032     0.028084  -0.031191   )
+ ( -0.389604  -0.271961    -0.224938   0.471049    -0.041971   0.000000   )
+     freq (    4) =       3.194519 [THz] =     106.557688 [cm-1]
+ (  0.044565  -0.466304     0.504384   0.161767     0.001126  -0.001251   )
+ (  0.376348   0.278904     0.217288  -0.483071     0.001683   0.000000   )
+     freq (    5) =       3.471739 [THz] =     115.804752 [cm-1]
+ ( -0.355461   0.155920     0.069075   0.337001    -0.321597   0.357170   )
+ ( -0.353721   0.159828    -0.204221  -0.276830    -0.480620   0.000000   )
+     freq (    6) =       3.545922 [THz] =     118.279231 [cm-1]
+ (  0.312988  -0.149866    -0.046379  -0.290991    -0.362043   0.402090   )
+ ( -0.320802   0.132316    -0.185215  -0.229177     0.541065   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3583      0.5340      0.0000
  **************************************************************************
-     freq (    1) =       0.777779 [THz] =      25.943919 [cm-1]
- ( -0.325762   0.154685     0.091575   0.315766     0.322036  -0.397682   )
- ( -0.325221   0.155818    -0.187767  -0.269885     0.511721   0.000000   )
-     freq (    2) =       0.827737 [THz] =      27.610325 [cm-1]
- (  0.355314  -0.150365    -0.120611  -0.350602     0.290902  -0.359235   )
- ( -0.340462   0.181504    -0.196566  -0.314373    -0.462248   0.000000   )
-     freq (    3) =       1.293121 [THz] =      43.133881 [cm-1]
- ( -0.043076   0.478678    -0.505441  -0.112794    -0.018005   0.022235   )
- (  0.399111   0.267766     0.230427  -0.463785     0.028611   0.000000   )
-     freq (    4) =       3.190907 [THz] =     106.437217 [cm-1]
- (  0.035282  -0.475423     0.508138   0.120510     0.000552  -0.000682   )
- (  0.391671   0.271783     0.226138  -0.470732     0.000877   0.000000   )
-     freq (    5) =       3.476258 [THz] =     115.955471 [cm-1]
- ( -0.341535   0.161350     0.096940   0.331333    -0.307107   0.379245   )
- ( -0.340327   0.163881    -0.196488  -0.283851    -0.487997   0.000000   )
-     freq (    6) =       3.530635 [THz] =     117.769320 [cm-1]
- (  0.309689  -0.155712    -0.077276  -0.297266    -0.336264   0.415252   )
- ( -0.315905   0.142681    -0.182388  -0.247131     0.534329   0.000000   )
+     freq (    1) =       0.790048 [THz] =      26.353179 [cm-1]
+ ( -0.325913   0.154762     0.091611   0.315911     0.321899  -0.397514   )
+ ( -0.325377   0.155888    -0.187857  -0.270004     0.511504   0.000000   )
+     freq (    2) =       0.839874 [THz] =      28.015190 [cm-1]
+ (  0.355516  -0.150998    -0.120061  -0.350616     0.290758  -0.359057   )
+ ( -0.341080   0.181263    -0.196923  -0.313955    -0.462019   0.000000   )
+     freq (    3) =       1.298214 [THz] =      43.303744 [cm-1]
+ ( -0.042626   0.478485    -0.505590  -0.113236    -0.017707   0.021866   )
+ (  0.398678   0.267994     0.230177  -0.464179     0.028137   0.000000   )
+     freq (    4) =       3.192997 [THz] =     106.506912 [cm-1]
+ (  0.035224  -0.475397     0.508155   0.120561     0.000510  -0.000629   )
+ (  0.391617   0.271808     0.226104  -0.470779     0.000810   0.000000   )
+     freq (    5) =       3.478805 [THz] =     116.040444 [cm-1]
+ ( -0.341396   0.161353     0.096822   0.331175    -0.307249   0.379422   )
+ ( -0.340242   0.163771    -0.196439  -0.283660    -0.488224   0.000000   )
+     freq (    6) =       3.533109 [THz] =     117.851822 [cm-1]
+ (  0.309520  -0.155694    -0.077158  -0.297081    -0.336405   0.415425   )
+ ( -0.315784   0.142560    -0.182318  -0.246922     0.534553   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3500      0.5485      0.0000
  **************************************************************************
-     freq (    1) =       0.784237 [THz] =      26.159332 [cm-1]
- ( -0.321896   0.163450     0.121208   0.317456     0.296349  -0.407890   )
- ( -0.321440   0.164346    -0.185584  -0.284655     0.504180   0.000000   )
-     freq (    2) =       0.820801 [THz] =      27.378980 [cm-1]
- ( -0.341832   0.163133     0.140180   0.339420    -0.276747   0.380911   )
- (  0.332901  -0.180661     0.192201   0.312914     0.470831   0.000000   )
-     freq (    3) =       1.299040 [THz] =      43.331310 [cm-1]
- (  0.028202  -0.485755     0.507104   0.076153     0.010050  -0.013833   )
- ( -0.409561  -0.262705    -0.236460   0.455017    -0.017098   0.000000   )
-     freq (    4) =       3.189907 [THz] =     106.403857 [cm-1]
- ( -0.024726   0.484139    -0.508583  -0.079631    -0.000196   0.000270   )
- ( -0.406201  -0.264580    -0.234531   0.458250    -0.000334   0.000000   )
-     freq (    5) =       3.483822 [THz] =     116.207781 [cm-1]
- ( -0.327330   0.165892     0.123603   0.322885    -0.291415   0.401099   )
- ( -0.326609   0.167307    -0.188568  -0.289784    -0.495785   0.000000   )
-     freq (    6) =       3.519398 [THz] =     117.394498 [cm-1]
- (  0.306151  -0.161420    -0.108728  -0.300612    -0.309928   0.426580   )
- ( -0.310542   0.152801    -0.179292  -0.264659     0.527281   0.000000   )
+     freq (    1) =       0.796711 [THz] =      26.575424 [cm-1]
+ ( -0.322047   0.163531     0.121259   0.317604     0.296215  -0.407706   )
+ ( -0.321594   0.164420    -0.185673  -0.284783     0.503952   0.000000   )
+     freq (    2) =       0.833223 [THz] =      27.793337 [cm-1]
+ ( -0.342010   0.163647     0.139781   0.339501    -0.276602   0.380711   )
+ (  0.333421  -0.180503     0.192502   0.312638     0.470584   0.000000   )
+     freq (    3) =       1.304117 [THz] =      43.500651 [cm-1]
+ (  0.027869  -0.485595     0.507239   0.076483     0.009831  -0.013531   )
+ ( -0.409235  -0.262880    -0.236272   0.455320    -0.016725   0.000000   )
+     freq (    4) =       3.191991 [THz] =     106.473364 [cm-1]
+ ( -0.024678   0.484119    -0.508600  -0.079664    -0.000166   0.000228   )
+ ( -0.406164  -0.264596    -0.234501   0.458289    -0.000282   0.000000   )
+     freq (    5) =       3.486329 [THz] =     116.291427 [cm-1]
+ ( -0.327185   0.165872     0.123489   0.322730    -0.291551   0.401286   )
+ ( -0.326508   0.167201    -0.188509  -0.289600    -0.496017   0.000000   )
+     freq (    6) =       3.521845 [THz] =     117.476108 [cm-1]
+ (  0.305983  -0.161382    -0.108613  -0.300437    -0.310065   0.426768   )
+ ( -0.310413   0.152687    -0.179217  -0.264462     0.527514   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3417      0.5629      0.0000
  **************************************************************************
-     freq (    1) =       0.792307 [THz] =      26.428508 [cm-1]
- ( -0.317784   0.172213     0.151061   0.316676     0.270271  -0.416181   )
- ( -0.317508   0.172723    -0.183313  -0.299164     0.496239   0.000000   )
-     freq (    2) =       0.812306 [THz] =      27.095616 [cm-1]
- ( -0.327789   0.173214     0.160480   0.327122    -0.261079   0.402027   )
- (  0.323796  -0.180568     0.186944   0.312753     0.479363   0.000000   )
-     freq (    3) =       1.302412 [THz] =      43.443786 [cm-1]
- (  0.013981  -0.492895     0.505303   0.038333     0.004171  -0.006423   )
- ( -0.420991  -0.256725    -0.243060   0.444660    -0.007659   0.000000   )
-     freq (    4) =       3.189351 [THz] =     106.385314 [cm-1]
- ( -0.012970   0.492367    -0.505822  -0.039378    -0.000037   0.000057   )
- ( -0.419979  -0.257315    -0.242496   0.445648    -0.000067   0.000000   )
-     freq (    5) =       3.491841 [THz] =     116.475277 [cm-1]
- ( -0.313055   0.169585     0.148881   0.311970    -0.274353   0.422466   )
- ( -0.312728   0.170187    -0.180553  -0.294773    -0.503733   0.000000   )
-     freq (    6) =       3.509399 [THz] =     117.060937 [cm-1]
- (  0.302517  -0.167013    -0.140561  -0.301131    -0.283083   0.435909   )
- ( -0.304832   0.162750    -0.175995  -0.281892     0.519762   0.000000   )
+     freq (    1) =       0.804918 [THz] =      26.849171 [cm-1]
+ ( -0.317933   0.172296     0.151128   0.316823     0.270140  -0.415981   )
+ ( -0.317658   0.172802    -0.183401  -0.299301     0.496000   0.000000   )
+     freq (    2) =       0.824907 [THz] =      27.515934 [cm-1]
+ ( -0.327946   0.173541     0.160299   0.327252    -0.260940   0.401815   )
+ (  0.324156  -0.180522     0.187152   0.312672     0.479109   0.000000   )
+     freq (    3) =       1.307480 [THz] =      43.612846 [cm-1]
+ (  0.013804  -0.492801     0.505389   0.038510     0.004056  -0.006245   )
+ ( -0.420815  -0.256822    -0.242958   0.444829    -0.007446   0.000000   )
+     freq (    4) =       3.191432 [THz] =     106.454715 [cm-1]
+ ( -0.012910   0.492356    -0.505835  -0.039361    -0.000021   0.000033   )
+ ( -0.419978  -0.257294    -0.242449   0.445687    -0.000039   0.000000   )
+     freq (    5) =       3.494315 [THz] =     116.557809 [cm-1]
+ ( -0.312905   0.169534     0.148778   0.311817    -0.274481   0.422663   )
+ ( -0.312603   0.170089    -0.180482  -0.294603    -0.503968   0.000000   )
+     freq (    6) =       3.511837 [THz] =     117.142257 [cm-1]
+ (  0.302355  -0.166951    -0.140457  -0.300967    -0.283212   0.436108   )
+ ( -0.304692   0.162648    -0.175914  -0.281715     0.519999   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3333      0.5774      0.0000
  **************************************************************************
-     freq (    1) =       0.802217 [THz] =      26.759064 [cm-1]
- ( -0.313423   0.180955     0.180955   0.313423     0.487880  -0.003923   )
- ( -0.314867  -0.178428     0.178428  -0.314867     0.487897   0.000000   )
-     freq (    2) =       0.802217 [THz] =      26.759064 [cm-1]
- ( -0.313422   0.180954     0.180954   0.313422    -0.487881   0.003923   )
- (  0.314868   0.178429    -0.178429   0.314868     0.487896   0.000000   )
-     freq (    3) =       1.303489 [THz] =      43.479721 [cm-1]
- (  0.424653   0.263951    -0.263951   0.424653     0.000000   0.000000   )
- (  0.440914  -0.235785    -0.235785  -0.440914     0.000000   0.000000   )
-     freq (    4) =       3.189178 [THz] =     106.379519 [cm-1]
- (  0.229218   0.444364    -0.444364   0.229218     0.000000   0.000000   )
- ( -0.499439  -0.023674    -0.023674   0.499439    -0.000000   0.000000   )
-     freq (    5) =       3.500322 [THz] =     116.758183 [cm-1]
- (  0.298777  -0.172499    -0.172499  -0.298777     0.511813   0.000989   )
- (  0.298438   0.173073    -0.173073   0.298438     0.511821   0.000000   )
-     freq (    6) =       3.500322 [THz] =     116.758183 [cm-1]
- ( -0.298772   0.172496     0.172496   0.298772     0.511820   0.000989   )
- (  0.298443   0.173076    -0.173076   0.298443    -0.511813   0.000000   )
+     freq (    1) =       0.814877 [THz] =      27.181381 [cm-1]
+ ( -0.313568   0.181039     0.181039   0.313568    -0.487524   0.010962   )
+ (  0.317558   0.173944    -0.173944   0.317558     0.487647   0.000000   )
+     freq (    2) =       0.814877 [THz] =      27.181382 [cm-1]
+ ( -0.313568   0.181039     0.181039   0.313568     0.487524  -0.010962   )
+ ( -0.317558  -0.173944     0.173944  -0.317558     0.487647   0.000000   )
+     freq (    3) =       1.308555 [THz] =      43.648691 [cm-1]
+ ( -0.224624   0.446704    -0.446704  -0.224624    -0.000000   0.000000   )
+ (  0.274545   0.417882     0.417882  -0.274545     0.000000   0.000000   )
+     freq (    4) =       3.191257 [THz] =     106.448888 [cm-1]
+ ( -0.409363  -0.287092     0.287092  -0.409363    -0.000000  -0.000000   )
+ (  0.453310  -0.210973    -0.210973  -0.453310     0.000000   0.000000   )
+     freq (    5) =       3.502771 [THz] =     116.839871 [cm-1]
+ ( -0.298622   0.172409     0.172409   0.298622     0.288135  -0.423294   )
+ (  0.310559  -0.149843     0.149843   0.310559    -0.512055   0.000000   )
+     freq (    6) =       3.502771 [THz] =     116.839871 [cm-1]
+ ( -0.298622   0.172409     0.172409   0.298622    -0.288135   0.423294   )
+ ( -0.310559   0.149843    -0.149843  -0.310559    -0.512055   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3167      0.5485      0.0000
  **************************************************************************
-     freq (    1) =       0.777202 [THz] =      25.924675 [cm-1]
- (  0.289872  -0.182278    -0.167358  -0.315715    -0.505038  -0.000000   )
- (  0.289872   0.182278    -0.167358   0.315715    -0.505038   0.000000   )
-     freq (    2) =       0.828180 [THz] =      27.625112 [cm-1]
- (  0.304754  -0.197029    -0.175950  -0.341265     0.469983   0.000000   )
- ( -0.304754  -0.197029     0.175950  -0.341265    -0.469983   0.000000   )
-     freq (    3) =       1.299458 [THz] =      43.345260 [cm-1]
- (  0.457589   0.234890    -0.264189   0.406842     0.011077  -0.000000   )
- (  0.457589  -0.234891    -0.264189  -0.406842     0.011077   0.000000   )
-     freq (    4) =       3.189803 [THz] =     106.400362 [cm-1]
- (  0.456813   0.235455    -0.263736   0.407831    -0.000107   0.000000   )
- ( -0.456808   0.235464     0.263744   0.407826     0.000107   0.000000   )
-     freq (    5) =       3.483785 [THz] =     116.206568 [cm-1]
- ( -0.285634   0.191314     0.164911   0.331366    -0.494786   0.000000   )
- ( -0.285634  -0.191314     0.164911  -0.331366    -0.494786   0.000000   )
-     freq (    6) =       3.518741 [THz] =     117.372581 [cm-1]
- ( -0.271014   0.175323     0.156470   0.303668     0.528314  -0.000000   )
- (  0.271014   0.175323    -0.156470   0.303668    -0.528314   0.000000   )
+     freq (    1) =       0.789636 [THz] =      26.339435 [cm-1]
+ (  0.289490  -0.182629    -0.167137  -0.316322    -0.504825   0.000000   )
+ (  0.289490   0.182629    -0.167137   0.316322    -0.504825   0.000000   )
+     freq (    2) =       0.840632 [THz] =      28.040479 [cm-1]
+ (  0.304884  -0.197121    -0.176025  -0.341423     0.469717  -0.000000   )
+ ( -0.304884  -0.197121     0.176025  -0.341423    -0.469717   0.000000   )
+     freq (    3) =       1.304535 [THz] =      43.514608 [cm-1]
+ (  0.457942   0.234666    -0.264393   0.406454     0.010562  -0.000000   )
+ (  0.457942  -0.234667    -0.264393  -0.406454     0.010562   0.000000   )
+     freq (    4) =       3.191884 [THz] =     106.469796 [cm-1]
+ (  0.456851   0.235433    -0.263762   0.407784    -0.000170   0.000000   )
+ ( -0.456850   0.235434     0.263763   0.407783     0.000170   0.000000   )
+     freq (    5) =       3.486310 [THz] =     116.290788 [cm-1]
+ ( -0.285455   0.191255     0.164807   0.331263    -0.495016  -0.000000   )
+ ( -0.285455  -0.191255     0.164807  -0.331263    -0.495016   0.000000   )
+     freq (    6) =       3.521167 [THz] =     117.453495 [cm-1]
+ ( -0.270801   0.175255     0.156347   0.303550     0.528551   0.000000   )
+ (  0.270801   0.175255    -0.156347   0.303550    -0.528551   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3000      0.5196      0.0000
  **************************************************************************
-     freq (    1) =       0.745779 [THz] =      24.876526 [cm-1]
- (  0.263938  -0.183281    -0.152385  -0.317452    -0.522252   0.000000   )
- (  0.263938   0.183281    -0.152385   0.317452    -0.522252   0.000000   )
-     freq (    2) =       0.862465 [THz] =      28.768750 [cm-1]
- (  0.295294  -0.212665    -0.170488  -0.368347     0.450365  -0.000000   )
- ( -0.295294  -0.212665     0.170488  -0.368347    -0.450365   0.000000   )
-     freq (    3) =       1.287666 [THz] =      42.951901 [cm-1]
- (  0.481452   0.218298    -0.277966   0.378103     0.017983   0.000000   )
- (  0.481452  -0.218298    -0.277966  -0.378103     0.017983   0.000000   )
-     freq (    4) =       3.191607 [THz] =     106.460556 [cm-1]
- (  0.477726   0.221263    -0.275929   0.382993     0.000038   0.000000   )
- ( -0.477824   0.221050     0.275759   0.383116    -0.000038   0.000000   )
-     freq (    5) =       3.467942 [THz] =     115.678094 [cm-1]
- ( -0.271184   0.209175     0.156568   0.362302    -0.476371   0.000000   )
- ( -0.271184  -0.209175     0.156568  -0.362302    -0.476371   0.000000   )
-     freq (    6) =       3.539322 [THz] =     118.059086 [cm-1]
- ( -0.243992   0.175679     0.140869   0.304285     0.545134  -0.000000   )
- (  0.243992   0.175679    -0.140869   0.304285    -0.545134   0.000000   )
+     freq (    1) =       0.757696 [THz] =      25.274017 [cm-1]
+ (  0.263041  -0.183829    -0.151867  -0.318401    -0.522086   0.000000   )
+ (  0.263041   0.183829    -0.151867   0.318401    -0.522086   0.000000   )
+     freq (    2) =       0.874297 [THz] =      29.163424 [cm-1]
+ (  0.295405  -0.212760    -0.170552  -0.368511     0.450090  -0.000000   )
+ ( -0.295405  -0.212760     0.170552  -0.368511    -0.450090   0.000000   )
+     freq (    3) =       1.292776 [THz] =      43.122372 [cm-1]
+ (  0.482055   0.217874    -0.278314   0.377369     0.016972  -0.000000   )
+ (  0.482055  -0.217874    -0.278314  -0.377369     0.016972   0.000000   )
+     freq (    4) =       3.193689 [THz] =     106.529993 [cm-1]
+ (  0.477860   0.221067    -0.275847   0.382998    -0.000077   0.000000   )
+ ( -0.477820   0.221153     0.275915   0.382949     0.000077   0.000000   )
+     freq (    5) =       3.470583 [THz] =     115.766178 [cm-1]
+ ( -0.270984   0.209136     0.156453   0.362234    -0.476590  -0.000000   )
+ ( -0.270984  -0.209136     0.156453  -0.362234    -0.476590   0.000000   )
+     freq (    6) =       3.541759 [THz] =     118.140366 [cm-1]
+ ( -0.243731   0.175623     0.140718   0.304189     0.545361   0.000000   )
+ (  0.243731   0.175623    -0.140718   0.304189    -0.545361   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2833      0.4907      0.0000
  **************************************************************************
-     freq (    1) =       0.707982 [THz] =      23.615751 [cm-1]
- ( -0.236726   0.183223     0.136674   0.317352     0.539442  -0.000000   )
- ( -0.236726  -0.183223     0.136674  -0.317352     0.539442   0.000000   )
-     freq (    2) =       0.903698 [THz] =      30.144135 [cm-1]
- ( -0.284837   0.227932     0.164450   0.394790    -0.428966   0.000000   )
- (  0.284837   0.227932    -0.164450   0.394790     0.428966   0.000000   )
-     freq (    3) =       1.268070 [THz] =      42.298265 [cm-1]
- (  0.503625   0.200836    -0.290768   0.347857     0.021821   0.000000   )
- (  0.503625  -0.200835    -0.290768  -0.347857     0.021821   0.000000   )
-     freq (    4) =       3.194649 [THz] =     106.562027 [cm-1]
- ( -0.496225  -0.207178     0.286505  -0.358821    -0.000985  -0.000000   )
- (  0.496233  -0.207159    -0.286491  -0.358832     0.000985   0.000000   )
-     freq (    5) =       3.451851 [THz] =     115.141357 [cm-1]
- ( -0.255582   0.226041     0.147561   0.391514    -0.456647   0.000000   )
- ( -0.255582  -0.226041     0.147560  -0.391514    -0.456647   0.000000   )
-     freq (    6) =       3.562447 [THz] =     118.830453 [cm-1]
- ( -0.218232   0.173575     0.125996   0.300640     0.562127  -0.000000   )
- (  0.218232   0.173575    -0.125996   0.300640    -0.562127   0.000000   )
+     freq (    1) =       0.719511 [THz] =      24.000319 [cm-1]
+ ( -0.235509   0.183844     0.135971   0.318427     0.539308  -0.000000   )
+ ( -0.235509  -0.183844     0.135971  -0.318427     0.539308   0.000000   )
+     freq (    2) =       0.914588 [THz] =      30.507367 [cm-1]
+ ( -0.284927   0.228025     0.164502   0.394950    -0.428689   0.000000   )
+ (  0.284927   0.228025    -0.164502   0.394951     0.428689   0.000000   )
+     freq (    3) =       1.273230 [THz] =      42.470380 [cm-1]
+ (  0.504299   0.200306    -0.291157   0.346940     0.020500  -0.000000   )
+ (  0.504299  -0.200306    -0.291157  -0.346940     0.020500   0.000000   )
+     freq (    4) =       3.196721 [THz] =     106.631126 [cm-1]
+ ( -0.496295  -0.207123     0.286546  -0.358724    -0.000845  -0.000000   )
+ (  0.496303  -0.207102    -0.286531  -0.358735     0.000845   0.000000   )
+     freq (    5) =       3.454586 [THz] =     115.232601 [cm-1]
+ ( -0.255378   0.226007     0.147443   0.391455    -0.456866   0.000000   )
+ ( -0.255378  -0.226007     0.147443  -0.391455    -0.456866   0.000000   )
+     freq (    6) =       3.564920 [THz] =     118.912916 [cm-1]
+ ( -0.217954   0.173520     0.125836   0.300545     0.562339  -0.000000   )
+ (  0.217954   0.173520    -0.125836   0.300545    -0.562339   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2667      0.4619      0.0000
  **************************************************************************
-     freq (    1) =       0.663698 [THz] =      22.138579 [cm-1]
- ( -0.208898   0.181765     0.120607   0.314827     0.556472  -0.000000   )
- ( -0.208898  -0.181765     0.120607  -0.314827     0.556472   0.000000   )
-     freq (    2) =       0.948910 [THz] =      31.652244 [cm-1]
- (  0.273172  -0.242827    -0.157716  -0.420588     0.405763  -0.000000   )
- ( -0.273172  -0.242827     0.157716  -0.420588    -0.405763   0.000000   )
-     freq (    3) =       1.240548 [THz] =      41.380215 [cm-1]
- (  0.523632   0.182949    -0.302319   0.316877     0.023060   0.000000   )
- (  0.523632  -0.182949    -0.302319  -0.316877     0.023060   0.000000   )
-     freq (    4) =       3.199070 [THz] =     106.709492 [cm-1]
- (  0.512531   0.193485    -0.295914   0.335114     0.003078   0.000000   )
- ( -0.512535   0.193475     0.295908   0.335119    -0.003078   0.000000   )
-     freq (    5) =       3.435397 [THz] =     114.592503 [cm-1]
- ( -0.239106   0.241849     0.138048   0.418895    -0.435669   0.000000   )
- ( -0.239106  -0.241849     0.138048  -0.418895    -0.435669   0.000000   )
-     freq (    6) =       3.588536 [THz] =     119.700690 [cm-1]
- ( -0.194133   0.169118     0.112083   0.292921     0.579091  -0.000000   )
- (  0.194133   0.169118    -0.112083   0.292921    -0.579091   0.000000   )
+     freq (    1) =       0.675563 [THz] =      22.534369 [cm-1]
+ ( -0.207676   0.182329     0.119902   0.315803     0.556344  -0.000000   )
+ ( -0.207677  -0.182329     0.119902  -0.315803     0.556344   0.000000   )
+     freq (    2) =       0.958688 [THz] =      31.978384 [cm-1]
+ (  0.273242  -0.242914    -0.157756  -0.420739     0.405492  -0.000000   )
+ ( -0.273242  -0.242913     0.157756  -0.420739    -0.405492   0.000000   )
+     freq (    3) =       1.245761 [THz] =      41.554109 [cm-1]
+ (  0.524203   0.182443    -0.302648   0.316002     0.021738  -0.000000   )
+ (  0.524203  -0.182444    -0.302649  -0.316001     0.021738   0.000000   )
+     freq (    4) =       3.201117 [THz] =     106.777771 [cm-1]
+ (  0.512592   0.193431    -0.295949   0.335021     0.002944   0.000000   )
+ ( -0.512596   0.193421     0.295943   0.335027    -0.002944   0.000000   )
+     freq (    5) =       3.438141 [THz] =     114.684039 [cm-1]
+ ( -0.238918   0.241807     0.137940   0.418822    -0.435900   0.000000   )
+ ( -0.238918  -0.241807     0.137939  -0.418822    -0.435900   0.000000   )
+     freq (    6) =       3.591057 [THz] =     119.784782 [cm-1]
+ ( -0.193872   0.169054     0.111932   0.292811     0.579282  -0.000000   )
+ (  0.193872   0.169054    -0.111932   0.292811    -0.579282   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2500      0.4330      0.0000
  **************************************************************************
-     freq (    1) =       0.612818 [THz] =      20.441399 [cm-1]
- (  0.181045  -0.178739    -0.104526  -0.309585    -0.573155   0.000000   )
- (  0.181045   0.178739    -0.104526   0.309585    -0.573155   0.000000   )
-     freq (    2) =       0.994181 [THz] =      33.162302 [cm-1]
- (  0.260143  -0.257260    -0.150194  -0.445587     0.380838  -0.000000   )
- ( -0.260143  -0.257260     0.150193  -0.445587    -0.380838   0.000000   )
-     freq (    3) =       1.205412 [THz] =      40.208208 [cm-1]
- ( -0.541189  -0.165076     0.312455  -0.285922    -0.022012   0.000000   )
- ( -0.541189   0.165077     0.312456   0.285921    -0.022012   0.000000   )
-     freq (    4) =       3.204909 [THz] =     106.904253 [cm-1]
- ( -0.526999  -0.180040     0.304265  -0.311831    -0.006488  -0.000000   )
- (  0.527001  -0.180034    -0.304262  -0.311834     0.006488   0.000000   )
-     freq (    5) =       3.418976 [THz] =     114.044754 [cm-1]
- (  0.222120  -0.256519    -0.128241  -0.444304     0.413533  -0.000000   )
- (  0.222120   0.256519    -0.128241   0.444304     0.413533   0.000000   )
-     freq (    6) =       3.617890 [THz] =     120.679815 [cm-1]
- (  0.172037  -0.162494    -0.099326  -0.281448    -0.595752   0.000000   )
- ( -0.172037  -0.162494     0.099326  -0.281448     0.595752   0.000000   )
+     freq (    1) =       0.626360 [THz] =      20.893116 [cm-1]
+ (  0.180160  -0.179151    -0.104015  -0.310298    -0.573013   0.000000   )
+ (  0.180160   0.179151    -0.104015   0.310298    -0.573013   0.000000   )
+     freq (    2) =       1.002840 [THz] =      33.451156 [cm-1]
+ (  0.260196  -0.257338    -0.150224  -0.445722     0.380577  -0.000000   )
+ ( -0.260196  -0.257338     0.150224  -0.445723    -0.380577   0.000000   )
+     freq (    3) =       1.210677 [THz] =      40.383848 [cm-1]
+ ( -0.541546  -0.164717     0.312661  -0.285302    -0.021026   0.000000   )
+ ( -0.541545   0.164720     0.312662   0.285300    -0.021026   0.000000   )
+     freq (    4) =       3.206920 [THz] =     106.971323 [cm-1]
+ ( -0.527044  -0.179996     0.304292  -0.311756    -0.006384  -0.000000   )
+ (  0.527046  -0.179990    -0.304288  -0.311759     0.006384   0.000000   )
+     freq (    5) =       3.421602 [THz] =     114.132362 [cm-1]
+ (  0.221970  -0.256462    -0.128155  -0.444205     0.413781  -0.000000   )
+ (  0.221970   0.256462    -0.128155   0.444205     0.413781   0.000000   )
+     freq (    6) =       3.620465 [THz] =     120.765729 [cm-1]
+ (  0.171817  -0.162418    -0.099199  -0.281316    -0.595920   0.000000   )
+ ( -0.171817  -0.162418     0.099199  -0.281316     0.595920   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2333      0.4041      0.0000
  **************************************************************************
-     freq (    1) =       0.555665 [THz] =      18.534999 [cm-1]
- (  0.154022  -0.174026    -0.088924  -0.301423    -0.589261   0.000000   )
- (  0.154022   0.174026    -0.088924   0.301423    -0.589261   0.000000   )
-     freq (    2) =       1.035452 [THz] =      34.538959 [cm-1]
- (  0.245687  -0.271075    -0.141847  -0.469516     0.354387  -0.000000   )
- ( -0.245687  -0.271075     0.141847  -0.469516    -0.354387   0.000000   )
-     freq (    3) =       1.163473 [THz] =      38.809291 [cm-1]
- ( -0.556106  -0.147721     0.321066  -0.255869    -0.019297   0.000000   )
- ( -0.556104   0.147728     0.321069   0.255865    -0.019297   0.000000   )
-     freq (    4) =       3.211975 [THz] =     107.139947 [cm-1]
- ( -0.539862  -0.166789     0.311691  -0.288882    -0.011279  -0.000000   )
- (  0.539863  -0.166785    -0.311688  -0.288884     0.011279   0.000000   )
-     freq (    5) =       3.403170 [THz] =     113.517544 [cm-1]
- (  0.204998  -0.269986    -0.118356  -0.467629     0.390383  -0.000000   )
- (  0.204998   0.269986    -0.118356   0.467629     0.390383   0.000000   )
-     freq (    6) =       3.650557 [THz] =     121.769476 [cm-1]
- (  0.152272  -0.153950    -0.087914  -0.266649    -0.611786   0.000000   )
- ( -0.152272  -0.153950     0.087914  -0.266649     0.611786   0.000000   )
+     freq (    1) =       0.572676 [THz] =      19.102418 [cm-1]
+ (  0.153719  -0.174247    -0.088750  -0.301805    -0.589106   0.000000   )
+ (  0.153719   0.174247    -0.088750   0.301805    -0.589106   0.000000   )
+     freq (    2) =       1.043128 [THz] =      34.794993 [cm-1]
+ (  0.245726  -0.271144    -0.141870  -0.469634     0.354142  -0.000000   )
+ ( -0.245726  -0.271144     0.141870  -0.469634    -0.354142   0.000000   )
+     freq (    3) =       1.168806 [THz] =      38.987187 [cm-1]
+ ( -0.556226  -0.147583     0.321135  -0.255630    -0.018905   0.000000   )
+ ( -0.556224   0.147590     0.321139   0.255625    -0.018905   0.000000   )
+     freq (    4) =       3.213948 [THz] =     107.205764 [cm-1]
+ ( -0.539892  -0.166757     0.311708  -0.288827    -0.011212  -0.000000   )
+ (  0.539893  -0.166753    -0.311706  -0.288829     0.011212   0.000000   )
+     freq (    5) =       3.405559 [THz] =     113.597206 [cm-1]
+ (  0.204900  -0.269919    -0.118299  -0.467513     0.390636  -0.000000   )
+ (  0.204900   0.269919    -0.118299   0.467513     0.390636   0.000000   )
+     freq (    6) =       3.653190 [THz] =     121.857306 [cm-1]
+ (  0.152101  -0.153863    -0.087815  -0.266499    -0.611930   0.000000   )
+ ( -0.152101  -0.153863     0.087815  -0.266499     0.611930   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2167      0.3753      0.0000
  **************************************************************************
-     freq (    1) =       0.493441 [THz] =      16.459405 [cm-1]
- ( -0.128966   0.167559     0.074459   0.290221     0.604582  -0.000000   )
- ( -0.128966  -0.167559     0.074459  -0.290221     0.604582   0.000000   )
-     freq (    2) =       1.069148 [THz] =      35.662922 [cm-1]
- ( -0.229829   0.284097     0.132692   0.492069    -0.326693   0.000000   )
- (  0.229829   0.284097    -0.132691   0.492069     0.326693   0.000000   )
-     freq (    3) =       1.115687 [THz] =      37.215326 [cm-1]
- ( -0.568345  -0.131381     0.328125  -0.227600    -0.015979   0.000001   )
- ( -0.568336   0.131416     0.328140   0.227579    -0.015979   0.000000   )
-     freq (    4) =       3.219850 [THz] =     107.402629 [cm-1]
- ( -0.551297  -0.153672     0.318293  -0.266163    -0.017416  -0.000000   )
- (  0.551298  -0.153668    -0.318291  -0.266165     0.017416   0.000000   )
-     freq (    5) =       3.388555 [THz] =     113.030027 [cm-1]
- (  0.188032  -0.282238    -0.108561  -0.488851     0.366368  -0.000000   )
- (  0.188032   0.282238    -0.108561   0.488851     0.366368   0.000000   )
-     freq (    6) =       3.686319 [THz] =     122.962376 [cm-1]
- (  0.135091  -0.143787    -0.077995  -0.249047    -0.626872   0.000000   )
- ( -0.135091  -0.143787     0.077995  -0.249047     0.626872   0.000000   )
+     freq (    1) =       0.515811 [THz] =      17.205603 [cm-1]
+ ( -0.129320   0.167603     0.074663   0.290298     0.604432  -0.000000   )
+ ( -0.129320  -0.167603     0.074663  -0.290298     0.604432   0.000000   )
+     freq (    2) =       1.076076 [THz] =      35.894022 [cm-1]
+ ( -0.229857   0.284155     0.132707   0.492169    -0.326466   0.000000   )
+ (  0.229857   0.284155    -0.132707   0.492169     0.326466   0.000000   )
+     freq (    3) =       1.121155 [THz] =      37.397710 [cm-1]
+ ( -0.568279  -0.131466     0.328088  -0.227747    -0.016276   0.000001   )
+ ( -0.568271   0.131500     0.328102   0.227727    -0.016276   0.000000   )
+     freq (    4) =       3.221799 [THz] =     107.467642 [cm-1]
+ ( -0.551318  -0.153648     0.318304  -0.266123    -0.017374  -0.000000   )
+ (  0.551319  -0.153645    -0.318303  -0.266125     0.017374   0.000000   )
+     freq (    5) =       3.390642 [THz] =     113.099640 [cm-1]
+ (  0.187986  -0.282172    -0.108534  -0.488737     0.366602  -0.000000   )
+ (  0.187986   0.282172    -0.108534   0.488737     0.366602   0.000000   )
+     freq (    6) =       3.689012 [THz] =     123.052192 [cm-1]
+ (  0.134961  -0.143698    -0.077920  -0.248892    -0.626991   0.000000   )
+ ( -0.134961  -0.143698     0.077919  -0.248892     0.626991   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2000      0.3464      0.0000
  **************************************************************************
-     freq (    1) =       0.428391 [THz] =      14.289597 [cm-1]
- ( -0.107000   0.159371     0.061776   0.276038     0.618982  -0.000000   )
- ( -0.107000  -0.159371     0.061776  -0.276038     0.618982   0.000000   )
-     freq (    2) =       1.062683 [THz] =      35.447280 [cm-1]
- ( -0.578077  -0.116497     0.333769  -0.201685    -0.013302  -0.000002   )
- ( -0.578093   0.116417     0.333741   0.201732    -0.013302   0.000000   )
-     freq (    3) =       1.092398 [THz] =      36.438468 [cm-1]
- ( -0.212647   0.296169     0.122773   0.512985    -0.298058   0.000000   )
- (  0.212647   0.296169    -0.122773   0.512985     0.298058   0.000000   )
-     freq (    4) =       3.228041 [THz] =     107.675858 [cm-1]
- ( -0.561472  -0.140586     0.324167  -0.243500    -0.024675  -0.000000   )
- (  0.561473  -0.140584    -0.324166  -0.243501     0.024675   0.000000   )
-     freq (    5) =       3.375649 [THz] =     112.599535 [cm-1]
- (  0.171378  -0.293324    -0.098945  -0.508052     0.341591  -0.000000   )
- (  0.171378   0.293324    -0.098945   0.508052     0.341591   0.000000   )
-     freq (    6) =       3.724823 [THz] =     124.246707 [cm-1]
- (  0.120541  -0.132357    -0.069594  -0.229250    -0.640744   0.000000   )
- ( -0.120541  -0.132357     0.069594  -0.229250     0.640744   0.000000   )
+     freq (    1) =       0.457604 [THz] =      15.264027 [cm-1]
+ ( -0.107900   0.159287     0.062296   0.275893     0.618860  -0.000000   )
+ ( -0.107900  -0.159287     0.062296  -0.275893     0.618860   0.000000   )
+     freq (    2) =       1.068434 [THz] =      35.639128 [cm-1]
+ ( -0.577912  -0.116739     0.333671  -0.202121    -0.014195  -0.000002   )
+ ( -0.577925   0.116673     0.333648   0.202158    -0.014195   0.000000   )
+     freq (    3) =       1.098877 [THz] =      36.654594 [cm-1]
+ ( -0.212667   0.296217     0.122784   0.513066    -0.297853   0.000000   )
+ (  0.212667   0.296217    -0.122784   0.513066     0.297853   0.000000   )
+     freq (    4) =       3.229993 [THz] =     107.740964 [cm-1]
+ ( -0.561488  -0.140567     0.324176  -0.243465    -0.024639  -0.000000   )
+ (  0.561488  -0.140564    -0.324175  -0.243467     0.024639   0.000000   )
+     freq (    5) =       3.377464 [THz] =     112.660089 [cm-1]
+ (  0.171374  -0.293270    -0.098943  -0.507959     0.341777  -0.000000   )
+ (  0.171374   0.293270    -0.098943   0.507959     0.341777   0.000000   )
+     freq (    6) =       3.727574 [THz] =     124.338498 [cm-1]
+ (  0.120432  -0.132273    -0.069531  -0.229104    -0.640841   0.000000   )
+ ( -0.120432  -0.132273     0.069531  -0.229104     0.640841   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1833      0.3175      0.0000
  **************************************************************************
-     freq (    1) =       0.363565 [THz] =      12.127235 [cm-1]
- ( -0.088824   0.149616     0.051283   0.259142     0.632409  -0.000000   )
- ( -0.088824  -0.149616     0.051283  -0.259142     0.632409   0.000000   )
-     freq (    2) =       1.004483 [THz] =      33.505953 [cm-1]
- ( -0.585716  -0.103005     0.338168  -0.178381    -0.012224  -0.000001   )
- ( -0.585721   0.102980     0.338160   0.178395    -0.012224   0.000000   )
-     freq (    3) =       1.102890 [THz] =      36.788451 [cm-1]
- ( -0.194239   0.307191     0.112144   0.532071    -0.268755   0.000000   )
- (  0.194239   0.307191    -0.112144   0.532071     0.268755   0.000000   )
-     freq (    4) =       3.236237 [THz] =     107.949252 [cm-1]
- ( -0.570560  -0.127369     0.329414  -0.220607    -0.032513  -0.000000   )
- (  0.570561  -0.127367    -0.329413  -0.220608     0.032513   0.000000   )
-     freq (    5) =       3.364946 [THz] =     112.242504 [cm-1]
- (  0.155063  -0.303328    -0.089526  -0.525379     0.316085  -0.000000   )
- (  0.155063   0.303328    -0.089526   0.525379     0.316085   0.000000   )
-     freq (    6) =       3.765803 [THz] =     125.613656 [cm-1]
- (  0.108313  -0.120046    -0.062534  -0.207926    -0.653233   0.000000   )
- ( -0.108313  -0.120046     0.062534  -0.207926     0.653233   0.000000   )
+     freq (    1) =       0.400104 [THz] =      13.346025 [cm-1]
+ ( -0.090023   0.149467     0.051975   0.258885     0.632323  -0.000000   )
+ ( -0.090023  -0.149467     0.051975  -0.258885     0.632323   0.000000   )
+     freq (    2) =       1.010749 [THz] =      33.714944 [cm-1]
+ ( -0.585528  -0.103321     0.338058  -0.178934    -0.013466  -0.000000   )
+ ( -0.585531   0.103301     0.338052   0.178945    -0.013466   0.000000   )
+     freq (    3) =       1.109237 [THz] =      37.000180 [cm-1]
+ ( -0.194253   0.307227     0.112153   0.532134    -0.268576   0.000000   )
+ (  0.194254   0.307227    -0.112152   0.532134     0.268576   0.000000   )
+     freq (    4) =       3.238224 [THz] =     108.015538 [cm-1]
+ ( -0.570576  -0.127350     0.329422  -0.220574    -0.032460  -0.000000   )
+ (  0.570576  -0.127347    -0.329422  -0.220575     0.032460   0.000000   )
+     freq (    5) =       3.366614 [THz] =     112.298155 [cm-1]
+ (  0.155085  -0.303292    -0.089538  -0.525318     0.316206  -0.000000   )
+ (  0.155085   0.303292    -0.089538   0.525318     0.316206   0.000000   )
+     freq (    6) =       3.768607 [THz] =     125.707210 [cm-1]
+ (  0.108207  -0.119974    -0.062473  -0.207801    -0.653310   0.000000   )
+ ( -0.108207  -0.119974     0.062473  -0.207801     0.653310   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1667      0.2887      0.0000
  **************************************************************************
-     freq (    1) =       0.302221 [THz] =      10.080993 [cm-1]
- ( -0.074498   0.138538     0.043011   0.239955     0.644848  -0.000000   )
- ( -0.074498  -0.138538     0.043011  -0.239955     0.644848   0.000000   )
-     freq (    2) =       0.940554 [THz] =      31.373491 [cm-1]
- ( -0.591705  -0.090847     0.341623  -0.157338    -0.013080  -0.000000   )
- ( -0.591707   0.090835     0.341620   0.157344    -0.013080   0.000000   )
-     freq (    3) =       1.098527 [THz] =      36.642900 [cm-1]
- ( -0.174719   0.317081     0.100874   0.549201    -0.239032   0.000000   )
- (  0.174719   0.317081    -0.100874   0.549201     0.239032   0.000000   )
-     freq (    4) =       3.244563 [THz] =     108.226977 [cm-1]
- ( -0.578729  -0.113834     0.334129  -0.197164    -0.039985  -0.000000   )
- (  0.578729  -0.113832    -0.334129  -0.197165     0.039985   0.000000   )
-     freq (    5) =       3.356920 [THz] =     111.974794 [cm-1]
- (  0.139049  -0.312338    -0.080280  -0.540986     0.289828  -0.000000   )
- (  0.139049   0.312338    -0.080280   0.540986     0.289828   0.000000   )
-     freq (    6) =       3.809272 [THz] =     127.063621 [cm-1]
- (  0.097706  -0.107245    -0.056410  -0.185755    -0.664278   0.000000   )
- ( -0.097706  -0.107245     0.056410  -0.185755     0.664278   0.000000   )
+     freq (    1) =       0.345024 [THz] =      11.508751 [cm-1]
+ ( -0.075664   0.138396     0.043684   0.239709     0.644789  -0.000000   )
+ ( -0.075664  -0.138396     0.043684  -0.239709     0.644789   0.000000   )
+     freq (    2) =       0.947597 [THz] =      31.608444 [cm-1]
+ ( -0.591551  -0.091133     0.341533  -0.157836    -0.014317  -0.000000   )
+ ( -0.591552   0.091123     0.341531   0.157841    -0.014317   0.000000   )
+     freq (    3) =       1.105028 [THz] =      36.859775 [cm-1]
+ ( -0.174730   0.317107     0.100881   0.549247    -0.238880   0.000000   )
+ (  0.174731   0.317107    -0.100881   0.549247     0.238880   0.000000   )
+     freq (    4) =       3.246611 [THz] =     108.295286 [cm-1]
+ ( -0.578744  -0.113814     0.334139  -0.197130    -0.039903  -0.000000   )
+ (  0.578745  -0.113813    -0.334138  -0.197131     0.039903   0.000000   )
+     freq (    5) =       3.358626 [THz] =     112.031703 [cm-1]
+ (  0.139074  -0.312317    -0.080295  -0.540950     0.289900  -0.000000   )
+ (  0.139074   0.312317    -0.080295   0.540950     0.289900   0.000000   )
+     freq (    6) =       3.812114 [THz] =     127.158451 [cm-1]
+ (  0.097591  -0.107188    -0.056344  -0.185655    -0.664337   0.000000   )
+ ( -0.097591  -0.107188     0.056344  -0.185655     0.664337   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1500      0.2598      0.0000
  **************************************************************************
-     freq (    1) =       0.247114 [THz] =       8.242838 [cm-1]
- ( -0.063477   0.126421     0.036648   0.218968     0.656276  -0.000000   )
- ( -0.063477  -0.126421     0.036648  -0.218968     0.656276   0.000000   )
-     freq (    2) =       0.870100 [THz] =      29.023399 [cm-1]
- ( -0.596464  -0.079689     0.344369  -0.138021    -0.015520  -0.000000   )
- ( -0.596464   0.079685     0.344368   0.138023    -0.015520   0.000000   )
-     freq (    3) =       1.077140 [THz] =      35.929524 [cm-1]
- ( -0.154273   0.325774     0.089070   0.564257    -0.209169   0.000000   )
- (  0.154273   0.325774    -0.089070   0.564257     0.209169   0.000000   )
-     freq (    4) =       3.253688 [THz] =     108.531360 [cm-1]
- ( -0.586089  -0.099874     0.338379  -0.172986    -0.045838  -0.000000   )
- (  0.586089  -0.099873    -0.338378  -0.172987     0.045838   0.000000   )
-     freq (    5) =       3.351971 [THz] =     111.809732 [cm-1]
- (  0.123294  -0.320418    -0.071184  -0.554980     0.262794  -0.000000   )
- (  0.123294   0.320418    -0.071184   0.554980     0.262794   0.000000   )
-     freq (    6) =       3.855534 [THz] =     128.606777 [cm-1]
- (  0.087749  -0.094322    -0.050662  -0.163370    -0.673905   0.000000   )
- ( -0.087749  -0.094322     0.050662  -0.163370     0.673905   0.000000   )
+     freq (    1) =       0.293289 [THz] =       9.783068 [cm-1]
+ ( -0.064228   0.126360     0.037082   0.218861     0.656226  -0.000000   )
+ ( -0.064228  -0.126360     0.037082  -0.218861     0.656226   0.000000   )
+     freq (    2) =       0.878141 [THz] =      29.291619 [cm-1]
+ ( -0.596381  -0.079856     0.344321  -0.138311    -0.016322  -0.000000   )
+ ( -0.596381   0.079853     0.344320   0.138313    -0.016322   0.000000   )
+     freq (    3) =       1.083999 [THz] =      36.158328 [cm-1]
+ ( -0.154283   0.325793     0.089075   0.564290    -0.209042   0.000000   )
+ (  0.154283   0.325793    -0.089075   0.564290     0.209042   0.000000   )
+     freq (    4) =       3.255801 [THz] =     108.601832 [cm-1]
+ ( -0.586105  -0.099855     0.338388  -0.172952    -0.045727  -0.000000   )
+ (  0.586105  -0.099853    -0.338388  -0.172953     0.045727   0.000000   )
+     freq (    5) =       3.353897 [THz] =     111.873961 [cm-1]
+ (  0.123308  -0.320400    -0.071192  -0.554950     0.262871  -0.000000   )
+ (  0.123308   0.320400    -0.071192   0.554950     0.262871   0.000000   )
+     freq (    6) =       3.858394 [THz] =     128.702169 [cm-1]
+ (  0.087621  -0.094278    -0.050588  -0.163294    -0.673951   0.000000   )
+ ( -0.087621  -0.094278     0.050588  -0.163294     0.673951   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1333      0.2309      0.0000
  **************************************************************************
-     freq (    1) =       0.199892 [THz] =       6.667685 [cm-1]
- ( -0.054838   0.113540     0.031660   0.196658     0.666652  -0.000000   )
- ( -0.054838  -0.113540     0.031660  -0.196658     0.666652   0.000000   )
-     freq (    2) =       0.792469 [THz] =      26.433920 [cm-1]
- ( -0.600308  -0.069206     0.346588  -0.119867    -0.018694  -0.000000   )
- ( -0.600308   0.069205     0.346588   0.119867    -0.018694   0.000000   )
-     freq (    3) =       1.036474 [THz] =      34.573061 [cm-1]
- ( -0.133242   0.333199     0.076927   0.577118    -0.179561   0.000000   )
- (  0.133242   0.333199    -0.076927   0.577118     0.179561   0.000000   )
-     freq (    4) =       3.264667 [THz] =     108.897553 [cm-1]
- ( -0.592659  -0.085574     0.342172  -0.148218    -0.048801  -0.000000   )
- (  0.592660  -0.085573    -0.342172  -0.148218     0.048801   0.000000   )
-     freq (    5) =       3.350306 [THz] =     111.754174 [cm-1]
- (  0.107810  -0.327596    -0.062244  -0.567413     0.235002  -0.000000   )
- (  0.107810   0.327596    -0.062244   0.567413     0.235002   0.000000   )
-     freq (    6) =       3.904984 [THz] =     130.256232 [cm-1]
- (  0.077468  -0.081581    -0.044726  -0.141303    -0.682185   0.000000   )
- ( -0.077468  -0.081581     0.044726  -0.141303     0.682185   0.000000   )
+     freq (    1) =       0.244949 [THz] =       8.170625 [cm-1]
+ ( -0.054771   0.113631     0.031622   0.196814     0.666598  -0.000000   )
+ ( -0.054771  -0.113631     0.031622  -0.196814     0.666598   0.000000   )
+     freq (    2) =       0.801597 [THz] =      26.738408 [cm-1]
+ ( -0.600315  -0.069192     0.346592  -0.119842    -0.018588  -0.000000   )
+ ( -0.600316   0.069191     0.346592   0.119843    -0.018588   0.000000   )
+     freq (    3) =       1.043767 [THz] =      34.816311 [cm-1]
+ ( -0.133248   0.333213     0.076931   0.577141    -0.179455   0.000000   )
+ (  0.133249   0.333212    -0.076931   0.577141     0.179455   0.000000   )
+     freq (    4) =       3.266818 [THz] =     108.969316 [cm-1]
+ ( -0.592676  -0.085556     0.342182  -0.148185    -0.048671  -0.000000   )
+ (  0.592676  -0.085554    -0.342181  -0.148186     0.048671   0.000000   )
+     freq (    5) =       3.352561 [THz] =     111.829383 [cm-1]
+ (  0.107803  -0.327568    -0.062240  -0.567364     0.235164  -0.000000   )
+ (  0.107803   0.327568    -0.062240   0.567364     0.235164   0.000000   )
+     freq (    6) =       3.907837 [THz] =     130.351413 [cm-1]
+ (  0.077333  -0.081546    -0.044648  -0.141242    -0.682222   0.000000   )
+ ( -0.077333  -0.081546     0.044648  -0.141242     0.682222   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1167      0.2021      0.0000
  **************************************************************************
-     freq (    1) =       0.160761 [THz] =       5.362413 [cm-1]
- ( -0.047551   0.100134     0.027454   0.173436     0.675928  -0.000000   )
- ( -0.047551  -0.100134     0.027454  -0.173436     0.675928   0.000000   )
-     freq (    2) =       0.707507 [THz] =      23.599896 [cm-1]
- ( -0.603450  -0.059160     0.348402  -0.102470    -0.021546   0.000000   )
- ( -0.603450   0.059161     0.348402   0.102469    -0.021546   0.000000   )
-     freq (    3) =       0.974501 [THz] =      32.505854 [cm-1]
- ( -0.112157   0.339302     0.064754   0.587688    -0.150748   0.000000   )
- (  0.112157   0.339302    -0.064754   0.587688     0.150748   0.000000   )
-     freq (    4) =       3.278496 [THz] =     109.358863 [cm-1]
- ( -0.598363  -0.071261     0.345465  -0.123427    -0.047991  -0.000000   )
- (  0.598363  -0.071260    -0.345465  -0.123427     0.047991   0.000000   )
-     freq (    5) =       3.351813 [THz] =     111.804443 [cm-1]
- (  0.092667  -0.333876    -0.053501  -0.578290     0.206537  -0.000000   )
- (  0.092667   0.333876    -0.053501   0.578290     0.206537   0.000000   )
-     freq (    6) =       3.957720 [THz] =     132.015345 [cm-1]
- (  0.066200  -0.069255    -0.038221  -0.119953    -0.689182   0.000000   )
- ( -0.066200  -0.069255     0.038221  -0.119953     0.689182   0.000000   )
+     freq (    1) =       0.199511 [THz] =       6.654985 [cm-1]
+ ( -0.046285   0.100426     0.026723   0.173943     0.675871  -0.000000   )
+ ( -0.046285  -0.100426     0.026723  -0.173943     0.675871   0.000000   )
+     freq (    2) =       0.717621 [THz] =      23.937244 [cm-1]
+ ( -0.603552  -0.058941     0.348461  -0.102089    -0.020079   0.000000   )
+ ( -0.603552   0.058941     0.348461   0.102089    -0.020079   0.000000   )
+     freq (    3) =       0.982147 [THz] =      32.760895 [cm-1]
+ ( -0.112158   0.339312     0.064755   0.587706    -0.150655   0.000000   )
+ (  0.112158   0.339312    -0.064754   0.587706     0.150655   0.000000   )
+     freq (    4) =       3.280630 [THz] =     109.430025 [cm-1]
+ ( -0.598378  -0.071243     0.345474  -0.123395    -0.047856  -0.000000   )
+ (  0.598378  -0.071242    -0.345473  -0.123396     0.047856   0.000000   )
+     freq (    5) =       3.354385 [THz] =     111.890245 [cm-1]
+ (  0.092640  -0.333827    -0.053486  -0.578206     0.206869  -0.000000   )
+ (  0.092640   0.333827    -0.053486   0.578206     0.206869   0.000000   )
+     freq (    6) =       3.960549 [THz] =     132.109694 [cm-1]
+ (  0.066065  -0.069224    -0.038143  -0.119899    -0.689212   0.000000   )
+ ( -0.066065  -0.069224     0.038143  -0.119899     0.689212   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1000      0.1732      0.0000
  **************************************************************************
-     freq (    1) =       0.128598 [THz] =       4.289554 [cm-1]
- ( -0.040730   0.086380     0.023515   0.149614     0.684063  -0.000000   )
- ( -0.040730  -0.086380     0.023515  -0.149614     0.684063   0.000000   )
-     freq (    2) =       0.615754 [THz] =      20.539357 [cm-1]
- ( -0.606022  -0.049450     0.349887  -0.085651    -0.023133   0.000000   )
- ( -0.606022   0.049451     0.349887   0.085651    -0.023133   0.000000   )
-     freq (    3) =       0.889954 [THz] =      29.685654 [cm-1]
- ( -0.091684   0.344085     0.052934   0.595973    -0.123343   0.000000   )
- (  0.091684   0.344085    -0.052933   0.595973     0.123343   0.000000   )
-     freq (    4) =       3.295568 [THz] =     109.928305 [cm-1]
- ( -0.603074  -0.057442     0.348185  -0.099491    -0.043261  -0.000000   )
- (  0.603074  -0.057441    -0.348185  -0.099491     0.043261   0.000000   )
-     freq (    5) =       3.356006 [THz] =     111.944294 [cm-1]
- (  0.077965  -0.339254    -0.045013  -0.587605     0.177546  -0.000000   )
- (  0.077965   0.339254    -0.045013   0.587605     0.177546   0.000000   )
-     freq (    6) =       4.013117 [THz] =     133.863182 [cm-1]
- (  0.053816  -0.057497    -0.031071  -0.099587    -0.694921   0.000000   )
- ( -0.053816  -0.057497     0.031071  -0.099587     0.694921   0.000000   )
+     freq (    1) =       0.156507 [THz] =       5.220512 [cm-1]
+ ( -0.037981   0.086884     0.021928   0.150487     0.684019  -0.000000   )
+ ( -0.037981  -0.086884     0.021928  -0.150487     0.684019   0.000000   )
+     freq (    2) =       0.626527 [THz] =      20.898696 [cm-1]
+ ( -0.606205  -0.049044     0.349993  -0.084948    -0.019962   0.000000   )
+ ( -0.606205   0.049045     0.349993   0.084948    -0.019962   0.000000   )
+     freq (    3) =       0.897717 [THz] =      29.944601 [cm-1]
+ ( -0.091678   0.344094     0.052930   0.595987    -0.123257   0.000000   )
+ (  0.091678   0.344094    -0.052930   0.595987     0.123257   0.000000   )
+     freq (    4) =       3.297606 [THz] =     109.996308 [cm-1]
+ ( -0.603086  -0.057423     0.348192  -0.099460    -0.043132  -0.000000   )
+ (  0.603086  -0.057423    -0.348192  -0.099460     0.043132   0.000000   )
+     freq (    5) =       3.358755 [THz] =     112.036016 [cm-1]
+ (  0.077926  -0.339184    -0.044991  -0.587484     0.178102  -0.000000   )
+ (  0.077926   0.339184    -0.044991   0.587484     0.178102   0.000000   )
+     freq (    6) =       4.015911 [THz] =     133.956366 [cm-1]
+ (  0.053691  -0.057465    -0.030998  -0.099533    -0.694944   0.000000   )
+ ( -0.053691  -0.057465     0.030998  -0.099533     0.694944   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0833      0.1443      0.0000
  **************************************************************************
-     freq (    1) =       0.101540 [THz] =       3.387017 [cm-1]
- ( -0.033819   0.072391     0.019526   0.125385     0.691023   0.000000   )
- ( -0.033819  -0.072391     0.019526  -0.125385     0.691023   0.000000   )
-     freq (    2) =       0.518421 [THz] =      17.292664 [cm-1]
- ( -0.608101  -0.040084     0.351087  -0.069429    -0.022884   0.000000   )
- ( -0.608101   0.040086     0.351088   0.069428    -0.022884   0.000000   )
-     freq (    3) =       0.782819 [THz] =      26.112033 [cm-1]
- ( -0.072461   0.347642     0.041835   0.602133    -0.097881   0.000000   )
- (  0.072461   0.347642    -0.041835   0.602133     0.097881   0.000000   )
-     freq (    4) =       3.315282 [THz] =     110.585890 [cm-1]
- ( -0.606701  -0.044639     0.350279  -0.077317    -0.035320  -0.000000   )
- (  0.606701  -0.044639    -0.350279  -0.077317     0.035320   0.000000   )
-     freq (    5) =       3.362059 [THz] =     112.146228 [cm-1]
- (  0.063791  -0.343734    -0.036830  -0.595364     0.148200  -0.000000   )
- (  0.063792   0.343734    -0.036830   0.595364     0.148200   0.000000   )
-     freq (    6) =       4.069474 [THz] =     135.743057 [cm-1]
- (  0.040779  -0.046398    -0.023544  -0.080363    -0.699408   0.000000   )
- ( -0.040779  -0.046398     0.023544  -0.080363     0.699408   0.000000   )
+     freq (    1) =       0.116004 [THz] =       3.869493 [cm-1]
+ ( -0.029480   0.073064     0.017020   0.126550     0.691005  -0.000000   )
+ ( -0.029480  -0.073064     0.017020  -0.126550     0.691005   0.000000   )
+     freq (    2) =       0.529304 [THz] =      17.655677 [cm-1]
+ ( -0.608331  -0.039552     0.351220  -0.068509    -0.017875   0.000000   )
+ ( -0.608331   0.039554     0.351220   0.068508    -0.017875   0.000000   )
+     freq (    3) =       0.790332 [THz] =      26.362625 [cm-1]
+ ( -0.072448   0.347648     0.041828   0.602144    -0.097800   0.000000   )
+ (  0.072448   0.347648    -0.041828   0.602144     0.097800   0.000000   )
+     freq (    4) =       3.317147 [THz] =     110.648123 [cm-1]
+ ( -0.606710  -0.044622     0.350284  -0.077286    -0.035209  -0.000000   )
+ (  0.606710  -0.044621    -0.350284  -0.077287     0.035209   0.000000   )
+     freq (    5) =       3.364759 [THz] =     112.236263 [cm-1]
+ (  0.063749  -0.343653    -0.036806  -0.595224     0.148971  -0.000000   )
+ (  0.063749   0.343653    -0.036806   0.595224     0.148971   0.000000   )
+     freq (    6) =       4.072232 [THz] =     135.835047 [cm-1]
+ (  0.040672  -0.046365    -0.023482  -0.080307    -0.699425   0.000000   )
+ ( -0.040672  -0.046365     0.023482  -0.080307     0.699425   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0667      0.1155      0.0000
  **************************************************************************
-     freq (    1) =       0.077801 [THz] =       2.595174 [cm-1]
- ( -0.026720   0.058218     0.015427   0.100836     0.696772   0.000000   )
- ( -0.026720  -0.058218     0.015427  -0.100836     0.696772   0.000000   )
-     freq (    2) =       0.417141 [THz] =      13.914313 [cm-1]
- ( -0.609728  -0.031136     0.352027  -0.053932    -0.020769   0.000000   )
- ( -0.609728   0.031138     0.352027   0.053931    -0.020769   0.000000   )
-     freq (    3) =       0.654557 [THz] =      21.833667 [cm-1]
- ( -0.054925   0.350144     0.031711   0.606467    -0.074664   0.000000   )
- (  0.054925   0.350144    -0.031711   0.606467     0.074664   0.000000   )
-     freq (    4) =       3.336046 [THz] =     111.278520 [cm-1]
- ( -0.609261  -0.033220     0.351757  -0.057539    -0.025571  -0.000000   )
- (  0.609261  -0.033220    -0.351757  -0.057539     0.025571   0.000000   )
-     freq (    5) =       3.368943 [THz] =     112.375827 [cm-1]
- (  0.050182  -0.347334    -0.028973  -0.601601     0.118650  -0.000000   )
- (  0.050182   0.347334    -0.028972   0.601601     0.118650   0.000000   )
-     freq (    6) =       4.123917 [THz] =     137.559054 [cm-1]
- (  0.028007  -0.035996    -0.016170  -0.062346    -0.702689   0.000000   )
- ( -0.028007  -0.035996     0.016170  -0.062346     0.702689   0.000000   )
+     freq (    1) =       0.078869 [THz] =       2.630795 [cm-1]
+ ( -0.020899   0.058968     0.012066   0.102136     0.696784  -0.000000   )
+ ( -0.020899  -0.058968     0.012066  -0.102136     0.696784   0.000000   )
+     freq (    2) =       0.427395 [THz] =      14.256355 [cm-1]
+ ( -0.609958  -0.030567     0.352160  -0.052947    -0.014045   0.000000   )
+ ( -0.609958   0.030569     0.352160   0.052945    -0.014045   0.000000   )
+     freq (    3) =       0.661368 [THz] =      22.060859 [cm-1]
+ ( -0.054908   0.350149     0.031701   0.606475    -0.074589   0.000000   )
+ (  0.054908   0.350149    -0.031701   0.606475     0.074589   0.000000   )
+     freq (    4) =       3.337680 [THz] =     111.333033 [cm-1]
+ ( -0.609266  -0.033204     0.351760  -0.057512    -0.025485   0.000000   )
+ (  0.609266  -0.033205    -0.351760  -0.057511     0.025485   0.000000   )
+     freq (    5) =       3.371351 [THz] =     112.456172 [cm-1]
+ (  0.050144  -0.347258    -0.028951  -0.601469     0.119558  -0.000000   )
+ (  0.050144   0.347258    -0.028951   0.601469     0.119558   0.000000   )
+     freq (    6) =       4.126644 [THz] =     137.650040 [cm-1]
+ (  0.027925  -0.035963    -0.016122  -0.062290    -0.702700   0.000000   )
+ ( -0.027925  -0.035963     0.016122  -0.062290     0.702700   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0500      0.0866      0.0000
  **************************************************************************
-     freq (    1) =       0.056224 [THz] =       1.875438 [cm-1]
- ( -0.019815   0.043874     0.011440   0.075992     0.701268   0.000000   )
- ( -0.019815  -0.043874     0.011440  -0.075992     0.701268   0.000000   )
-     freq (    2) =       0.313590 [THz] =      10.460236 [cm-1]
- ( -0.610926  -0.022685     0.352718  -0.039294    -0.017339   0.000000   )
- ( -0.610926   0.022687     0.352719   0.039293    -0.017339   0.000000   )
-     freq (    3) =       0.507986 [THz] =      16.944580 [cm-1]
- ( -0.039204   0.351806     0.022634   0.609345    -0.053679  -0.000000   )
- (  0.039204   0.351806    -0.022634   0.609345     0.053679   0.000000   )
-     freq (    4) =       3.355632 [THz] =     111.931831 [cm-1]
- ( -0.610890  -0.023291     0.352698  -0.040342    -0.015728   0.000000   )
- (  0.610890  -0.023292    -0.352698  -0.040342     0.015728   0.000000   )
-     freq (    5) =       3.375589 [THz] =     112.597526 [cm-1]
- (  0.037105  -0.350086    -0.021423  -0.606367     0.089009  -0.000000   )
- (  0.037105   0.350086    -0.021423   0.606367     0.089009   0.000000   )
-     freq (    6) =       4.172626 [THz] =     139.183815 [cm-1]
- (  0.016616  -0.026271    -0.009593  -0.045503    -0.704891   0.000000   )
- ( -0.016616  -0.026271     0.009593  -0.045503     0.704891   0.000000   )
+     freq (    1) =       0.046716 [THz] =       1.558272 [cm-1]
+ ( -0.012810   0.044584     0.007396   0.077222     0.701306  -0.000000   )
+ ( -0.012810  -0.044584     0.007396  -0.077222     0.701306   0.000000   )
+     freq (    2) =       0.322361 [THz] =      10.752812 [cm-1]
+ ( -0.611115  -0.022170     0.352827  -0.038403    -0.009246   0.000000   )
+ ( -0.611115   0.022173     0.352828   0.038401    -0.009246   0.000000   )
+     freq (    3) =       0.513622 [THz] =      17.132598 [cm-1]
+ ( -0.039186   0.351809     0.022624   0.609351    -0.053616   0.000000   )
+ (  0.039186   0.351809    -0.022624   0.609351     0.053616   0.000000   )
+     freq (    4) =       3.357014 [THz] =     111.977926 [cm-1]
+ ( -0.610893  -0.023277     0.352699  -0.040320    -0.015671   0.000000   )
+ (  0.610893  -0.023280    -0.352699  -0.040319     0.015671   0.000000   )
+     freq (    5) =       3.377539 [THz] =     112.662572 [cm-1]
+ (  0.037077  -0.350030    -0.021407  -0.606269     0.089912  -0.000000   )
+ (  0.037077   0.350030    -0.021406   0.606269     0.089912   0.000000   )
+     freq (    6) =       4.175332 [THz] =     139.274077 [cm-1]
+ (  0.016562  -0.026242    -0.009562  -0.045452    -0.704897   0.000000   )
+ ( -0.016562  -0.026242     0.009562  -0.045452     0.704897   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0333      0.0577      0.0000
  **************************************************************************
-     freq (    1) =       0.036295 [THz] =       1.210685 [cm-1]
- ( -0.013872   0.029367     0.008009   0.050865     0.704481   0.000000   )
- ( -0.013872  -0.029367     0.008009  -0.050865     0.704481   0.000000   )
-     freq (    2) =       0.209115 [THz] =       6.975333 [cm-1]
- ( -0.611726  -0.014749     0.353180  -0.025547    -0.013601   0.000000   )
- ( -0.611726   0.014750     0.353180   0.025546    -0.013601   0.000000   )
-     freq (    3) =       0.346960 [THz] =      11.573337 [cm-1]
- (  0.025115  -0.352832    -0.014500  -0.611122     0.034616   0.000000   )
- ( -0.025115  -0.352832     0.014500  -0.611122    -0.034616   0.000000   )
-     freq (    4) =       3.371686 [THz] =     112.467348 [cm-1]
- ( -0.611809  -0.014698     0.353228  -0.025459    -0.007422   0.000000   )
- (  0.611809  -0.014699    -0.353228  -0.025458     0.007422   0.000000   )
-     freq (    5) =       3.381055 [THz] =     112.779857 [cm-1]
- (  0.024473  -0.352023    -0.014130  -0.609721     0.059340  -0.000000   )
- (  0.024474   0.352023    -0.014130   0.609721     0.059340   0.000000   )
-     freq (    6) =       4.211407 [THz] =     140.477417 [cm-1]
- (  0.007661  -0.017140    -0.004423  -0.029687    -0.706220   0.000000   )
- ( -0.007661  -0.017140     0.004423  -0.029687     0.706220   0.000000   )
+     freq (    1) =       0.021598 [THz] =       0.720436 [cm-1]
+ ( -0.006072   0.029918     0.003506   0.051819     0.704536  -0.000000   )
+ ( -0.006072  -0.029918     0.003506  -0.051819     0.704536   0.000000   )
+     freq (    2) =       0.215554 [THz] =       7.190112 [cm-1]
+ ( -0.611854  -0.014364     0.353254  -0.024884    -0.004591   0.000000   )
+ ( -0.611854   0.014368     0.353254   0.024882    -0.004591   0.000000   )
+     freq (    3) =       0.350993 [THz] =      11.707863 [cm-1]
+ (  0.025101  -0.352833    -0.014492  -0.611125     0.034570  -0.000000   )
+ ( -0.025101  -0.352833     0.014492  -0.611125    -0.034570   0.000000   )
+     freq (    4) =       3.372841 [THz] =     112.505877 [cm-1]
+ ( -0.611810  -0.014685     0.353229  -0.025445    -0.007394   0.000000   )
+ (  0.611810  -0.014694    -0.353229  -0.025440     0.007394   0.000000   )
+     freq (    5) =       3.382512 [THz] =     112.828465 [cm-1]
+ (  0.024456  -0.351993    -0.014120  -0.609668     0.060070  -0.000000   )
+ (  0.024456   0.351993    -0.014119   0.609668     0.060070   0.000000   )
+     freq (    6) =       4.214099 [THz] =     140.567225 [cm-1]
+ (  0.007634  -0.017118    -0.004407  -0.029648    -0.706223   0.000000   )
+ ( -0.007634  -0.017118     0.004407  -0.029648     0.706223   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0167      0.0289      0.0000
  **************************************************************************
-     freq (    1) =       0.017727 [THz] =       0.591305 [cm-1]
- ( -0.009806   0.014723     0.005661   0.025501     0.706403   0.000000   )
- ( -0.009806  -0.014723     0.005661  -0.025501     0.706403   0.000000   )
-     freq (    2) =       0.104506 [THz] =       3.485959 [cm-1]
- ( -0.612173  -0.007248     0.353439  -0.012556    -0.010726   0.000000   )
- ( -0.612173   0.007249     0.353439   0.012555    -0.010726   0.000000   )
-     freq (    3) =       0.176002 [THz] =       5.870786 [cm-1]
- (  0.012238  -0.353382    -0.007065  -0.612074     0.016945   0.000000   )
- ( -0.012237  -0.353382     0.007066  -0.612074    -0.016945   0.000000   )
-     freq (    4) =       3.382205 [THz] =     112.818226 [cm-1]
- ( -0.612247  -0.007090     0.353481  -0.012281    -0.001920   0.000000   )
- (  0.612247  -0.007091    -0.353481  -0.012280     0.001920   0.000000   )
-     freq (    5) =       3.384626 [THz] =     112.898976 [cm-1]
- (  0.012156  -0.353172    -0.007018  -0.611712     0.029668  -0.000000   )
- (  0.012156   0.353172    -0.007018   0.611712     0.029668   0.000000   )
-     freq (    6) =       4.236457 [THz] =     141.312986 [cm-1]
- (  0.001956  -0.008451    -0.001130  -0.014638    -0.706901   0.000000   )
- ( -0.001956  -0.008451     0.001130  -0.014638     0.706901   0.000000   )
+     freq (    1) =       0.005535 [THz] =       0.184616 [cm-1]
+ ( -0.001580   0.015023     0.000912   0.026021     0.706466  -0.000000   )
+ ( -0.001580  -0.015023     0.000912  -0.026021     0.706466   0.000000   )
+     freq (    2) =       0.107921 [THz] =       3.599858 [cm-1]
+ ( -0.612250  -0.007042     0.353483  -0.012206    -0.001226   0.000000   )
+ ( -0.612250   0.007050     0.353483   0.012201    -0.001226   0.000000   )
+     freq (    3) =       0.178106 [THz] =       5.940971 [cm-1]
+ (  0.012230  -0.353382    -0.007061  -0.612075     0.016921  -0.000000   )
+ ( -0.012230  -0.353382     0.007061  -0.612075    -0.016921   0.000000   )
+     freq (    4) =       3.383203 [THz] =     112.851513 [cm-1]
+ ( -0.612246  -0.007053     0.353483  -0.012292    -0.001913   0.000000   )
+ (  0.612246  -0.007119    -0.353484  -0.012254     0.001913   0.000000   )
+     freq (    5) =       3.385708 [THz] =     112.935059 [cm-1]
+ (  0.012148  -0.353166    -0.007014  -0.611696     0.030077  -0.000000   )
+ (  0.012148   0.353166    -0.007013   0.611696     0.030077   0.000000   )
+     freq (    6) =       4.239142 [THz] =     141.402555 [cm-1]
+ (  0.001949  -0.008439    -0.001125  -0.014618    -0.706902   0.000000   )
+ ( -0.001949  -0.008439     0.001125  -0.014618     0.706902   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0000      0.0000      0.0000
  **************************************************************************
      freq (    1) =      -0.000000 [THz] =      -0.000002 [cm-1]
- ( -0.462162   0.000000     0.535051   0.000000    -0.011222   0.000000   )
- ( -0.462162   0.000000     0.535051   0.000000    -0.011222   0.000000   )
-     freq (    2) =      -0.000000 [THz] =      -0.000001 [cm-1]
- (  0.535158   0.000000     0.461955   0.000000    -0.014278   0.000000   )
- (  0.535158   0.000000     0.461955   0.000000    -0.014278   0.000000   )
+ ( -0.361266   0.000000     0.586829   0.000000    -0.158489   0.000000   )
+ ( -0.361266   0.000000     0.586829   0.000000    -0.158489   0.000000   )
+     freq (    2) =       0.000000 [THz] =       0.000001 [cm-1]
+ (  0.604681   0.000000     0.365764   0.000000    -0.024042   0.000000   )
+ (  0.604681   0.000000     0.365764   0.000000    -0.024042   0.000000   )
      freq (    3) =       0.000000 [THz] =       0.000002 [cm-1]
- ( -0.003472   0.000000    -0.017826   0.000000    -0.706874   0.000000   )
- ( -0.003472   0.000000    -0.017826   0.000000    -0.706874   0.000000   )
-     freq (    4) =       3.385865 [THz] =     112.940305 [cm-1]
- (  0.191061   0.000000    -0.680805   0.000000     0.000000   0.000000   )
- ( -0.191061   0.000000     0.680805   0.000000    -0.000000   0.000000   )
-     freq (    5) =       3.385865 [THz] =     112.940305 [cm-1]
- (  0.680805   0.000000     0.191061   0.000000    -0.000000   0.000000   )
- ( -0.680805   0.000000    -0.191061   0.000000     0.000000   0.000000   )
-     freq (    6) =       4.245123 [THz] =     141.602073 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000    -0.707107   0.000000   )
- ( -0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
+ ( -0.062029   0.000000     0.147815   0.000000     0.688697   0.000000   )
+ ( -0.062029   0.000000     0.147815   0.000000     0.688697   0.000000   )
+     freq (    4) =       3.386807 [THz] =     112.971719 [cm-1]
+ (  0.032557   0.000000    -0.706357   0.000000    -0.000000   0.000000   )
+ ( -0.032557   0.000000     0.706357   0.000000     0.000000   0.000000   )
+     freq (    5) =       3.386807 [THz] =     112.971720 [cm-1]
+ ( -0.706357   0.000000    -0.032557   0.000000     0.000000   0.000000   )
+ (  0.706357   0.000000     0.032557   0.000000    -0.000000   0.000000   )
+     freq (    6) =       4.247806 [THz] =     141.691569 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
+ (  0.000000   0.000000    -0.000000   0.000000     0.707107   0.000000   )
  **************************************************************************
diff --git a/user_static/data/Bi/q2r.in b/user_static/data/Bi/q2r.in
old mode 100644
new mode 100755
index f62e1c9..3adcee6
--- a/user_static/data/Bi/q2r.in
+++ b/user_static/data/Bi/q2r.in
@@ -3,4 +3,5 @@
   fildyn = 'DYN_MAT/dynamical-matrix-'
   flfrc = 'real_space_force_constants.dat'
   zasr = 'simple'
+  prt_lr = .true.
 /
diff --git a/user_static/data/Bi/real_space_force_constants.dat b/user_static/data/Bi/real_space_force_constants.dat
old mode 100644
new mode 100755
index a41495a..0864082
--- a/user_static/data/Bi/real_space_force_constants.dat
+++ b/user_static/data/Bi/real_space_force_constants.dat
@@ -19,1334 +19,1334 @@
       0.0000000      0.0000000      0.0000000
    6   6   1
    1   1   1   1
-   1   1   1   1.05287894167E-01
-   2   1   1  -3.38302333333E-03
-   3   1   1   4.85133333333E-05
-   4   1   1  -5.05758333333E-05
-   5   1   1   4.85133333333E-05
-   6   1   1  -3.38302333333E-03
-   1   2   1   4.38260000000E-04
-   2   2   1   4.38260000000E-04
-   3   2   1  -9.23691666667E-05
-   4   2   1  -5.71666666666E-07
-   5   2   1  -5.71666666666E-07
-   6   2   1  -9.23691666667E-05
-   1   3   1   3.35418333333E-04
-   2   3   1  -2.23330833333E-04
-   3   3   1   3.35418333333E-04
-   4   3   1  -9.14333333333E-06
-   5   3   1  -1.02008333333E-05
-   6   3   1  -9.14333333333E-06
-   1   4   1   2.35709166667E-04
-   2   4   1  -3.70500000000E-05
-   3   4   1  -3.70500000000E-05
-   4   4   1   2.35709166667E-04
-   5   4   1  -3.70500000000E-05
-   6   4   1  -3.70500000000E-05
-   1   5   1   3.35418333333E-04
-   2   5   1  -9.14333333333E-06
-   3   5   1  -1.02008333333E-05
-   4   5   1  -9.14333333333E-06
-   5   5   1   3.35418333333E-04
-   6   5   1  -2.23330833333E-04
-   1   6   1   4.38260000000E-04
-   2   6   1  -9.23691666667E-05
-   3   6   1  -5.71666666666E-07
-   4   6   1  -5.71666666666E-07
-   5   6   1  -9.23691666667E-05
-   6   6   1   4.38260000000E-04
+   1   1   1   1.05287894167E-01   0.00000000000E+00
+   2   1   1  -3.38302333333E-03   0.00000000000E+00
+   3   1   1   4.85133333333E-05   0.00000000000E+00
+   4   1   1  -5.05758333333E-05   0.00000000000E+00
+   5   1   1   4.85133333333E-05   0.00000000000E+00
+   6   1   1  -3.38302333333E-03   0.00000000000E+00
+   1   2   1   4.38260000000E-04   0.00000000000E+00
+   2   2   1   4.38260000000E-04   0.00000000000E+00
+   3   2   1  -9.23691666667E-05   0.00000000000E+00
+   4   2   1  -5.71666666666E-07   0.00000000000E+00
+   5   2   1  -5.71666666666E-07   0.00000000000E+00
+   6   2   1  -9.23691666667E-05   0.00000000000E+00
+   1   3   1   3.35418333333E-04   0.00000000000E+00
+   2   3   1  -2.23330833333E-04   0.00000000000E+00
+   3   3   1   3.35418333333E-04   0.00000000000E+00
+   4   3   1  -9.14333333333E-06   0.00000000000E+00
+   5   3   1  -1.02008333333E-05   0.00000000000E+00
+   6   3   1  -9.14333333333E-06   0.00000000000E+00
+   1   4   1   2.35709166667E-04   0.00000000000E+00
+   2   4   1  -3.70500000000E-05   0.00000000000E+00
+   3   4   1  -3.70500000000E-05   0.00000000000E+00
+   4   4   1   2.35709166667E-04   0.00000000000E+00
+   5   4   1  -3.70500000000E-05   0.00000000000E+00
+   6   4   1  -3.70500000000E-05   0.00000000000E+00
+   1   5   1   3.35418333333E-04   0.00000000000E+00
+   2   5   1  -9.14333333333E-06   0.00000000000E+00
+   3   5   1  -1.02008333333E-05   0.00000000000E+00
+   4   5   1  -9.14333333333E-06   0.00000000000E+00
+   5   5   1   3.35418333333E-04   0.00000000000E+00
+   6   5   1  -2.23330833333E-04   0.00000000000E+00
+   1   6   1   4.38260000000E-04   0.00000000000E+00
+   2   6   1  -9.23691666667E-05   0.00000000000E+00
+   3   6   1  -5.71666666666E-07   0.00000000000E+00
+   4   6   1  -5.71666666666E-07   0.00000000000E+00
+   5   6   1  -9.23691666667E-05   0.00000000000E+00
+   6   6   1   4.38260000000E-04   0.00000000000E+00
    1   1   1   2
-   1   1   1  -4.46407216667E-02
-   2   1   1  -1.43920110398E-03
-   3   1   1  -2.50401410695E-04
-   4   1   1  -2.50401666667E-04
-   5   1   1  -1.43920025597E-03
-   6   1   1  -4.46407205627E-02
-   1   2   1  -6.16682141406E-03
-   2   2   1   2.51743277918E-04
-   3   2   1   6.07635007494E-05
-   4   2   1   5.68732124895E-05
-   5   2   1   6.07633329644E-05
-   6   2   1   2.51743639502E-04
-   1   3   1  -1.21424447583E-03
-   2   3   1  -1.21424395183E-03
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diff --git a/user_static/data/Bi/scf.in b/user_static/data/Bi/scf.in
old mode 100644
new mode 100755
diff --git a/user_static/data/Bi/scf.out b/user_static/data/Bi/scf.out
old mode 100644
new mode 100755
diff --git a/user_static/data/Bi/uuids.json b/user_static/data/Bi/uuids.json
old mode 100644
new mode 100755
diff --git a/user_static/data/C.json b/user_static/data/C.json
index e58b424..ac03ec5 100644
--- a/user_static/data/C.json
+++ b/user_static/data/C.json
@@ -1 +1 @@
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\ No newline at end of file
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[-0.645974, -0.287606]], [[-0.0, 0.0], [0.0, 0.0], [0.707107, 0.0]]], [[[-0.552598, -0.262975], [0.333581, 0.119175], [0.0, 0.0]], [[-0.611785, 0.015478], [0.353215, 0.026808], [0.0, 0.0]]], [[[-0.0, -0.0], [0.0, 0.0], [-0.645974, -0.287606]], [[-0.0, -0.0], [0.0, -0.0], [-0.707107, 0.0]]], [[[-0.167717, 0.311983], [-0.234959, 0.565095], [0.0, 0.0]], [[0.026323, 0.353227], [-0.015196, 0.611806], [-0.0, 0.0]]], [[[0.552732, 0.262728], [-0.333395, -0.119623], [0.0, 0.0]], [[-0.611806, 0.015197], [0.353227, 0.026323], [-0.0, 0.0]]]], [[[[-0.127422, 0.330164], [-0.17862, 0.585534], [0.0, 0.0]], [[-0.01916, -0.35338], [0.011062, -0.612073], [0.0, 0.0]]], [[[0.0, 0.0], [-0.0, -0.0], [-0.672499, -0.218508]], [[-0.0, 0.0], [0.0, 0.0], [0.707107, 0.0]]], [[[-0.578697, -0.199661], [0.342005, 0.090979], [0.0, 0.0]], [[-0.612073, 0.011062], [0.35338, 0.01916], [0.0, 0.0]]], [[[-0.0, 0.0], [-0.0, 0.0], [-0.672499, -0.218508]], [[-0.0, -0.0], [0.0, -0.0], [-0.707107, 0.0]]], [[[-0.126948, 0.330334], [-0.178499, 0.585578], [0.0, 0.0]], [[0.01902, 0.353376], [-0.010561, 0.612088], [-0.0, 0.0]]], [[[0.578764, 0.199488], [-0.341911, -0.091287], [0.0, 0.0]], [[-0.612083, 0.010875], [0.353386, 0.018838], [-0.0, 0.0]]]], [[[[0.085477, -0.343211], [0.120375, -0.600341], [-0.0, -0.0]], [[0.012251, 0.353483], [-0.007073, 0.61225], [-0.0, 0.0]]], [[[0.0, -0.0], [0.0, -0.0], [-0.691655, -0.147016]], [[-0.0, -0.0], [0.0, -0.0], [0.707107, 0.0]]], [[[-0.5974, -0.134213], [0.348306, 0.061509], [0.0, 0.0]], [[-0.61225, 0.007073], [0.353483, 0.012251], [0.0, 0.0]]], [[[0.0, -0.0], [0.0, -0.0], [0.691655, 0.147016]], [[0.0, 0.0], [-0.0, 0.0], [0.707107, 0.0]]], [[[-0.085362, 0.343237], [-0.120444, 0.600329], [-0.0, -0.0]], [[0.012132, 0.353484], [-0.007007, 0.612252], [0.0, 0.0]]], [[[0.597416, 0.134148], [-0.348282, -0.061627], [0.0, 0.0]], [[-0.612252, 0.007003], [0.353484, 0.012134], [-0.0, 0.0]]]], [[[[0.042875, -0.350978], [0.060589, -0.609348], [-0.0, -0.0]], [[0.005953, 0.353537], [-0.003437, 0.612343], [-0.0, 0.0]]], [[[-0.0, 0.0], [-0.0, 0.0], [0.703233, 0.073913]], [[0.0, 0.0], [-0.0, 0.0], [-0.707107, 0.0]]], [[[0.60863, 0.067426], [-0.352222, -0.031035], [-0.0, -0.0]], [[0.612343, -0.003436], [-0.353537, -0.005953], [-0.0, 0.0]]], [[[0.0, -0.0], [0.0, -0.0], [0.703233, 0.073913]], [[0.0, 0.0], [-0.0, 0.0], [0.707107, 0.0]]], [[[0.042854, -0.35098], [0.060592, -0.609348], [0.0, 0.0]], [[-0.00594, -0.353537], [0.00342, -0.612344], [-0.0, 0.0]]], [[[0.60863, 0.067421], [-0.35222, -0.031054], [0.0, 0.0]], [[-0.612344, 0.003422], [0.353537, 0.005939], [-0.0, 0.0]]]], [[[[0.0, 0.0], [-0.707107, 0.0], [-0.0, 0.0]], [[-0.0, 0.0], [0.707107, 0.0], [-0.0, 0.0]]], [[[-0.0, 0.0], [-0.0, 0.0], [0.707107, 0.0]], [[0.0, 0.0], [-0.0, 0.0], [-0.707107, 0.0]]], [[[0.706128, 0.0], [-0.037171, 0.0], [-0.001408, 0.0]], [[0.706128, 0.0], [-0.037171, 0.0], [-0.001408, 0.0]]], [[[0.002139, 0.0], [0.013843, 0.0], [0.706968, 0.0]], [[0.002139, 0.0], [0.013843, 0.0], [0.706968, 0.0]]], [[[0.037136, 0.0], [0.705993, 0.0], [-0.013937, 0.0]], [[0.037136, 0.0], [0.705993, 0.0], [-0.013937, 0.0]]], [[[0.707107, 0.0], [0.0, 0.0], [-0.0, 0.0]], [[-0.707107, 0.0], [-0.0, 0.0], [-0.0, 0.0]]]]]}
\ No newline at end of file
diff --git a/user_static/data/C/DYN_MAT/dynamical-matrix-0 b/user_static/data/C/DYN_MAT/dynamical-matrix-0
old mode 100644
new mode 100755
index 2517816..3964892
--- a/user_static/data/C/DYN_MAT/dynamical-matrix-0
+++ b/user_static/data/C/DYN_MAT/dynamical-matrix-0
@@ -1,16 +1,16 @@
   10  10   1
   14
    0.000000000000000E+00   0.000000000000000E+00   0.000000000000000E+00
-   0.000000000000000E+00   0.115470053836753E+00   0.000000000000000E+00
-   0.000000000000000E+00   0.230940107673506E+00   0.000000000000000E+00
-   0.000000000000000E+00   0.346410161510259E+00   0.000000000000000E+00
-   0.000000000000000E+00   0.461880215347012E+00   0.000000000000000E+00
-   0.000000000000000E+00  -0.577350269183765E+00   0.000000000000000E+00
-   0.100000000000000E+00   0.173205080755129E+00   0.000000000000000E+00
-   0.100000000000000E+00   0.288675134591882E+00   0.000000000000000E+00
-   0.100000000000000E+00   0.404145188428635E+00   0.000000000000000E+00
-   0.100000000000000E+00   0.519615242265388E+00   0.000000000000000E+00
-   0.200000000000000E+00   0.346410161510259E+00   0.000000000000000E+00
-   0.200000000000000E+00   0.461880215347012E+00   0.000000000000000E+00
-   0.200000000000000E+00   0.577350269183765E+00   0.000000000000000E+00
-   0.300000000000000E+00   0.519615242265388E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.115470053836745E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.230940107673490E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.346410161510235E+00   0.000000000000000E+00
+   0.000000000000000E+00   0.461880215346980E+00   0.000000000000000E+00
+   0.000000000000000E+00  -0.577350269183725E+00   0.000000000000000E+00
+   0.999999999999932E-01   0.173205080755118E+00   0.000000000000000E+00
+   0.999999999999932E-01   0.288675134591863E+00   0.000000000000000E+00
+   0.999999999999932E-01   0.404145188428608E+00   0.000000000000000E+00
+   0.999999999999932E-01   0.519615242265353E+00   0.000000000000000E+00
+   0.199999999999986E+00   0.346410161510235E+00   0.000000000000000E+00
+   0.199999999999986E+00   0.461880215346980E+00   0.000000000000000E+00
+   0.199999999999986E+00   0.577350269183725E+00   0.000000000000000E+00
+   0.299999999999980E+00   0.519615242265353E+00   0.000000000000000E+00
diff --git a/user_static/data/C/DYN_MAT/dynamical-matrix-1 b/user_static/data/C/DYN_MAT/dynamical-matrix-1
old mode 100644
new mode 100755
index 1f65de3..6066160
--- a/user_static/data/C/DYN_MAT/dynamical-matrix-1
+++ b/user_static/data/C/DYN_MAT/dynamical-matrix-1
@@ -1,11 +1,11 @@
 Dynamical matrix file
-                                                                           
-  1    2  0  4.6600075  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
+AiiDA calculation                                                          
+  1    2   0   4.6600075   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 Basis vectors
       1.000000000    0.000000000    0.000000000
      -0.500000000    0.866025404    0.000000000
       0.000000000    0.000000000    8.110399659
-           1  'C   '    10947.3567922507     
+           1  'C   '    10947.3568039781     
     1    1      0.0000000000      0.5773502692      4.0551998718
     2    1      0.0000000000      0.0000000000      4.0551997876
 
@@ -14,43 +14,43 @@ Basis vectors
      q = (    0.000000000   0.000000000   0.000000000 ) 
 
     1    1
-  1.10079484  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    1.10079484  0.00000000   -0.00000000  0.00000000
- -0.00000000  0.00000000   -0.00000000  0.00000000    0.34856427  0.00000000
+  1.09870935   0.00000000     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     1.09870935   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.35083753   0.00000000
     1    2
- -1.10081785  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000   -1.10081785  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.34861346  0.00000000
+ -1.09614003   0.00000000     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000    -1.09614003   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.34613838   0.00000000
     2    1
- -1.10081785  0.00000000    0.00000000  0.00000000   -0.00000000  0.00000000
-  0.00000000  0.00000000   -1.10081785  0.00000000   -0.00000000  0.00000000
- -0.00000000  0.00000000   -0.00000000  0.00000000   -0.34861346  0.00000000
+ -1.09614003   0.00000000     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000    -1.09614003   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.34613838   0.00000000
     2    2
-  1.10079484  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    1.10079484  0.00000000   -0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.34856427  0.00000000
+  1.09870935   0.00000000     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     1.09870935   0.00000000    -0.00000000   0.00000000
+  0.00000000   0.00000000    -0.00000000   0.00000000     0.35083753   0.00000000
 
      Diagonalizing the dynamical matrix
 
      q = (    0.000000000   0.000000000   0.000000000 ) 
 
  **************************************************************************
-     freq (    1) =      -0.220533 [THz] =      -7.356187 [cm-1]
- ( -0.000000  0.000000 -0.000000  0.000000 -0.707107  0.000000 ) 
+     freq (    1) =       1.593782 [THz] =      53.162847 [cm-1]
+ (  0.003007  0.000000  0.707100  0.000000  0.000000  0.000000 ) 
+ (  0.003007  0.000000  0.707100  0.000000  0.000000  0.000000 ) 
+     freq (    2) =       1.593782 [THz] =      53.162847 [cm-1]
+ (  0.707100  0.000000 -0.003007  0.000000 -0.000000  0.000000 ) 
+ (  0.707100  0.000000 -0.003007  0.000000 -0.000000  0.000000 ) 
+     freq (    3) =       2.155411 [THz] =      71.896780 [cm-1]
  ( -0.000000  0.000000  0.000000  0.000000 -0.707107  0.000000 ) 
-     freq (    2) =      -0.150801 [THz] =      -5.030169 [cm-1]
- (  0.704289  0.000000  0.063058  0.000000  0.000000  0.000000 ) 
- (  0.704289  0.000000  0.063058  0.000000  0.000000  0.000000 ) 
-     freq (    3) =      -0.150801 [THz] =      -5.030169 [cm-1]
- (  0.063058  0.000000 -0.704289  0.000000  0.000000  0.000000 ) 
- (  0.063058  0.000000 -0.704289  0.000000  0.000000  0.000000 ) 
-     freq (    4) =      26.253799 [THz] =     875.732466 [cm-1]
- ( -0.000000  0.000000 -0.000000  0.000000 -0.707107  0.000000 ) 
- ( -0.000000  0.000000  0.000000  0.000000  0.707107  0.000000 ) 
-     freq (    5) =      46.654212 [THz] =    1556.217004 [cm-1]
- (  0.000005  0.000000 -0.707107  0.000000  0.000000  0.000000 ) 
- ( -0.000005  0.000000  0.707107  0.000000  0.000000  0.000000 ) 
-     freq (    6) =      46.654212 [THz] =    1556.217004 [cm-1]
- (  0.707107  0.000000  0.000005  0.000000  0.000000  0.000000 ) 
- ( -0.707107  0.000000 -0.000005  0.000000  0.000000  0.000000 ) 
+ ( -0.000000  0.000000  0.000000  0.000000 -0.707107  0.000000 ) 
+     freq (    4) =      26.249998 [THz] =     875.605697 [cm-1]
+ (  0.000000  0.000000  0.000000  0.000000 -0.707107  0.000000 ) 
+ (  0.000000  0.000000  0.000000  0.000000  0.707107  0.000000 ) 
+     freq (    5) =      46.582497 [THz] =    1553.824831 [cm-1]
+ ( -0.000008  0.000000  0.707107  0.000000  0.000000  0.000000 ) 
+ (  0.000008  0.000000 -0.707107  0.000000 -0.000000  0.000000 ) 
+     freq (    6) =      46.582497 [THz] =    1553.824831 [cm-1]
+ (  0.707107  0.000000  0.000008  0.000000  0.000000  0.000000 ) 
+ ( -0.707107  0.000000 -0.000008  0.000000 -0.000000  0.000000 ) 
  **************************************************************************
diff --git a/user_static/data/C/DYN_MAT/dynamical-matrix-10 b/user_static/data/C/DYN_MAT/dynamical-matrix-10
old mode 100644
new mode 100755
index 4992939..5410420
--- a/user_static/data/C/DYN_MAT/dynamical-matrix-10
+++ b/user_static/data/C/DYN_MAT/dynamical-matrix-10
@@ -1,11 +1,11 @@
 Dynamical matrix file
-                                                                           
-  1    2  0  4.6600075  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
+AiiDA calculation                                                          
+  1    2   0   4.6600075   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 Basis vectors
       1.000000000    0.000000000    0.000000000
      -0.500000000    0.866025404    0.000000000
       0.000000000    0.000000000    8.110399659
-           1  'C   '    10947.3567922507     
+           1  'C   '    10947.3568039781     
     1    1      0.0000000000      0.5773502692      4.0551998718
     2    1      0.0000000000      0.0000000000      4.0551997876
 
@@ -14,274 +14,274 @@ Basis vectors
      q = (    0.100000000   0.519615242   0.000000000 ) 
 
     1    1
-  1.08931356  0.00000000    0.02124276  0.00121240    0.00000000  0.00000000
-  0.02124276 -0.00121240    1.57551741 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27709175  0.00000000
+  1.08552130   0.00000000     0.02152854   0.00313819     0.00000000   0.00000000
+  0.02152854  -0.00313819     1.57803922   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28019749   0.00000000
     1    2
-  0.60812782 -0.25048807    0.02526895  0.04358556    0.00000000  0.00000000
-  0.02526895  0.04358556   -0.06371738 -0.17971853    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.06512692 -0.08332186
+  0.60208606  -0.24885607     0.02481323   0.04226496     0.00000000   0.00000000
+  0.02481323   0.04226496    -0.05990905  -0.17949978     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.06457688  -0.08252546
     2    1
-  0.60812782  0.25048807    0.02526895 -0.04358556    0.00000000  0.00000000
-  0.02526895 -0.04358556   -0.06371738  0.17971853    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.06512692  0.08332186
+  0.60208606   0.24885607     0.02481323  -0.04226496     0.00000000   0.00000000
+  0.02481323  -0.04226496    -0.05990905   0.17949978     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.06457688   0.08252546
     2    2
-  1.08931356  0.00000000    0.02124276 -0.00121240    0.00000000  0.00000000
-  0.02124276  0.00121240    1.57551741  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27709175  0.00000000
+  1.08552130   0.00000000     0.02152854  -0.00313819     0.00000000   0.00000000
+  0.02152854   0.00313819     1.57803922   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28019749   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.100000000   0.519615242   0.000000000 ) 
+     q = (    0.400000000   0.346410162   0.000000000 ) 
 
     1    1
-  1.08931356  0.00000000   -0.02124276 -0.00121240    0.00000000  0.00000000
- -0.02124276  0.00121240    1.57551741  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27709175  0.00000000
+  1.43626548   0.00000000     0.22403078   0.00313819     0.00000000   0.00000000
+  0.22403078  -0.00313819     1.22729504   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28019749   0.00000000
     1    2
-  0.60812782 -0.25048807   -0.02526895 -0.04358556    0.00000000  0.00000000
- -0.02526895 -0.04358556   -0.06371738 -0.17971853    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.06512692 -0.08332186
+ -0.08410084  -0.23344139     0.27424568   0.05116464     0.00000000   0.00000000
+  0.27424568   0.05116464    -0.45807617  -0.19491447     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.06457688  -0.08252546
     2    1
-  0.60812782  0.25048807   -0.02526895  0.04358556    0.00000000  0.00000000
- -0.02526895  0.04358556   -0.06371738  0.17971853    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.06512692  0.08332186
+ -0.08410084   0.23344139     0.27424568  -0.05116464     0.00000000   0.00000000
+  0.27424568  -0.05116464    -0.45807617   0.19491447     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.06457688   0.08252546
     2    2
-  1.08931356  0.00000000   -0.02124276  0.00121240    0.00000000  0.00000000
- -0.02124276 -0.00121240    1.57551741 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27709175  0.00000000
+  1.43626548   0.00000000     0.22403078  -0.00313819     0.00000000   0.00000000
+  0.22403078   0.00313819     1.22729504   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28019749   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.100000000  -0.519615242   0.000000000 ) 
+     q = (   -0.100000000  -0.519615242   0.000000000 ) 
 
     1    1
-  1.08931356  0.00000000   -0.02124276  0.00121240    0.00000000  0.00000000
- -0.02124276 -0.00121240    1.57551741 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27709175  0.00000000
+  1.08552130   0.00000000     0.02152854  -0.00313819     0.00000000   0.00000000
+  0.02152854   0.00313819     1.57803922   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28019749   0.00000000
     1    2
-  0.60812782  0.25048807   -0.02526895  0.04358556    0.00000000  0.00000000
- -0.02526895  0.04358556   -0.06371738  0.17971853    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.06512692  0.08332186
+  0.60208606   0.24885607     0.02481323  -0.04226496     0.00000000   0.00000000
+  0.02481323  -0.04226496    -0.05990905   0.17949978     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.06457688   0.08252546
     2    1
-  0.60812782 -0.25048807   -0.02526895 -0.04358556    0.00000000  0.00000000
- -0.02526895 -0.04358556   -0.06371738 -0.17971853    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.06512692 -0.08332186
+  0.60208606  -0.24885607     0.02481323   0.04226496     0.00000000   0.00000000
+  0.02481323   0.04226496    -0.05990905  -0.17949978     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.06457688  -0.08252546
     2    2
-  1.08931356  0.00000000   -0.02124276 -0.00121240    0.00000000  0.00000000
- -0.02124276  0.00121240    1.57551741  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27709175  0.00000000
+  1.08552130   0.00000000     0.02152854   0.00313819     0.00000000   0.00000000
+  0.02152854  -0.00313819     1.57803922   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28019749   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.400000000   0.346410162   0.000000000 ) 
+     q = (    0.100000000  -0.519615242   0.000000000 ) 
 
     1    1
-  1.43556968 -0.00000000   -0.22115382 -0.00121240    0.00000000  0.00000000
- -0.22115382  0.00121240    1.22926129  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27709175  0.00000000
+  1.08552130   0.00000000    -0.02152854   0.00313819     0.00000000   0.00000000
+ -0.02152854  -0.00313819     1.57803922   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28019749   0.00000000
     1    2
- -0.08236037 -0.23515712   -0.27828303 -0.05243689    0.00000000  0.00000000
- -0.27828303 -0.05243689   -0.46205007 -0.19504948    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.06512692 -0.08332186
+  0.60208606   0.24885607    -0.02481323   0.04226496     0.00000000   0.00000000
+ -0.02481323   0.04226496    -0.05990905   0.17949978     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.06457688   0.08252546
     2    1
- -0.08236037  0.23515712   -0.27828303  0.05243689    0.00000000  0.00000000
- -0.27828303  0.05243689   -0.46205007  0.19504948    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.06512692  0.08332186
+  0.60208606  -0.24885607    -0.02481323  -0.04226496     0.00000000   0.00000000
+ -0.02481323  -0.04226496    -0.05990905  -0.17949978     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.06457688  -0.08252546
     2    2
-  1.43556968  0.00000000   -0.22115382  0.00121240    0.00000000  0.00000000
- -0.22115382 -0.00121240    1.22926129 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27709175  0.00000000
+  1.08552130   0.00000000    -0.02152854  -0.00313819     0.00000000   0.00000000
+ -0.02152854   0.00313819     1.57803922   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28019749   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.500000000   0.173205081   0.000000000 ) 
+     q = (   -0.400000000  -0.346410162   0.000000000 ) 
 
     1    1
-  1.47236321 -0.00000000    0.19991106 -0.00121240    0.00000000  0.00000000
-  0.19991106  0.00121240    1.19246776  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27709175  0.00000000
+  1.43626548   0.00000000     0.22403078  -0.00313819     0.00000000   0.00000000
+  0.22403078   0.00313819     1.22729504   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28019749   0.00000000
     1    2
- -0.19588783 -0.05503560    0.25078139 -0.17126250    0.00000000  0.00000000
-  0.25078139 -0.17126250   -0.49741856  0.02698758    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.10166415 -0.02912816
+ -0.08410084   0.23344139     0.27424568  -0.05116464     0.00000000   0.00000000
+  0.27424568  -0.05116464    -0.45807617   0.19491447     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.06457688   0.08252546
     2    1
- -0.19588783  0.05503560    0.25078139  0.17126250    0.00000000  0.00000000
-  0.25078139  0.17126250   -0.49741856 -0.02698758    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.10166415  0.02912816
+ -0.08410084  -0.23344139     0.27424568   0.05116464     0.00000000   0.00000000
+  0.27424568   0.05116464    -0.45807617  -0.19491447     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.06457688  -0.08252546
     2    2
-  1.47236321  0.00000000    0.19991106  0.00121240    0.00000000  0.00000000
-  0.19991106 -0.00121240    1.19246776 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27709175  0.00000000
+  1.43626548   0.00000000     0.22403078   0.00313819     0.00000000   0.00000000
+  0.22403078  -0.00313819     1.22729504   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28019749   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.500000000  -0.173205081   0.000000000 ) 
+     q = (    0.500000000  -0.173205081   0.000000000 ) 
 
     1    1
-  1.47236321  0.00000000    0.19991106  0.00121240    0.00000000  0.00000000
-  0.19991106 -0.00121240    1.19246776 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27709175  0.00000000
+  1.47355400   0.00000000    -0.20250225  -0.00313819     0.00000000   0.00000000
+ -0.20250225   0.00313819     1.19000652   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28019749   0.00000000
     1    2
- -0.19588783  0.05503560    0.25078139  0.17126250    0.00000000  0.00000000
-  0.25078139  0.17126250   -0.49741856 -0.02698758    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.10166415  0.02912816
+ -0.19699331   0.05493897    -0.24717484  -0.16858243     0.00000000   0.00000000
+ -0.24717484  -0.16858243    -0.49341836  -0.02707546     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.10075104   0.02880716
     2    1
- -0.19588783 -0.05503560    0.25078139 -0.17126250    0.00000000  0.00000000
-  0.25078139 -0.17126250   -0.49741856  0.02698758    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.10166415 -0.02912816
+ -0.19699331  -0.05493897    -0.24717484   0.16858243     0.00000000   0.00000000
+ -0.24717484   0.16858243    -0.49341836   0.02707546     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.10075104  -0.02880716
     2    2
-  1.47236321 -0.00000000    0.19991106 -0.00121240    0.00000000  0.00000000
-  0.19991106  0.00121240    1.19246776  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27709175  0.00000000
+  1.47355400   0.00000000    -0.20250225   0.00313819     0.00000000   0.00000000
+ -0.20250225  -0.00313819     1.19000652   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28019749   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.400000000  -0.346410162   0.000000000 ) 
+     q = (   -0.500000000   0.173205081   0.000000000 ) 
 
     1    1
-  1.43556968  0.00000000   -0.22115382  0.00121240    0.00000000  0.00000000
- -0.22115382 -0.00121240    1.22926129 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27709175  0.00000000
+  1.47355400   0.00000000    -0.20250225   0.00313819     0.00000000   0.00000000
+ -0.20250225  -0.00313819     1.19000652   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28019749   0.00000000
     1    2
- -0.08236037  0.23515712   -0.27828303  0.05243689    0.00000000  0.00000000
- -0.27828303  0.05243689   -0.46205007  0.19504948    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.06512692  0.08332186
+ -0.19699331  -0.05493897    -0.24717484   0.16858243     0.00000000   0.00000000
+ -0.24717484   0.16858243    -0.49341836   0.02707546     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.10075104  -0.02880716
     2    1
- -0.08236037 -0.23515712   -0.27828303 -0.05243689    0.00000000  0.00000000
- -0.27828303 -0.05243689   -0.46205007 -0.19504948    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.06512692 -0.08332186
+ -0.19699331   0.05493897    -0.24717484  -0.16858243     0.00000000   0.00000000
+ -0.24717484  -0.16858243    -0.49341836  -0.02707546     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.10075104   0.02880716
     2    2
-  1.43556968 -0.00000000   -0.22115382 -0.00121240    0.00000000  0.00000000
- -0.22115382  0.00121240    1.22926129  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27709175  0.00000000
+  1.47355400   0.00000000    -0.20250225  -0.00313819     0.00000000   0.00000000
+ -0.20250225   0.00313819     1.19000652   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28019749   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.400000000  -0.346410162   0.000000000 ) 
+     q = (   -0.100000000   0.519615242   0.000000000 ) 
 
     1    1
-  1.43556968  0.00000000    0.22115382 -0.00121240    0.00000000  0.00000000
-  0.22115382  0.00121240    1.22926129  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27709175  0.00000000
+  1.08552130   0.00000000    -0.02152854  -0.00313819     0.00000000   0.00000000
+ -0.02152854   0.00313819     1.57803922   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28019749   0.00000000
     1    2
- -0.08236037  0.23515712    0.27828303 -0.05243689    0.00000000  0.00000000
-  0.27828303 -0.05243689   -0.46205007  0.19504948    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.06512692  0.08332186
+  0.60208606  -0.24885607    -0.02481323  -0.04226496     0.00000000   0.00000000
+ -0.02481323  -0.04226496    -0.05990905  -0.17949978     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.06457688  -0.08252546
     2    1
- -0.08236037 -0.23515712    0.27828303  0.05243689    0.00000000  0.00000000
-  0.27828303  0.05243689   -0.46205007 -0.19504948    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.06512692 -0.08332186
+  0.60208606   0.24885607    -0.02481323   0.04226496     0.00000000   0.00000000
+ -0.02481323   0.04226496    -0.05990905   0.17949978     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.06457688   0.08252546
     2    2
-  1.43556968 -0.00000000    0.22115382  0.00121240    0.00000000  0.00000000
-  0.22115382 -0.00121240    1.22926129 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27709175  0.00000000
+  1.08552130   0.00000000    -0.02152854   0.00313819     0.00000000   0.00000000
+ -0.02152854  -0.00313819     1.57803922   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28019749   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.500000000  -0.173205081   0.000000000 ) 
+     q = (   -0.400000000   0.346410162   0.000000000 ) 
 
     1    1
-  1.47236321  0.00000000   -0.19991106 -0.00121240    0.00000000  0.00000000
- -0.19991106  0.00121240    1.19246776  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27709175  0.00000000
+  1.43626548   0.00000000    -0.22403078  -0.00313819     0.00000000   0.00000000
+ -0.22403078   0.00313819     1.22729504   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28019749   0.00000000
     1    2
- -0.19588783  0.05503560   -0.25078139 -0.17126250    0.00000000  0.00000000
- -0.25078139 -0.17126250   -0.49741856 -0.02698758    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.10166415  0.02912816
+ -0.08410084  -0.23344139    -0.27424568  -0.05116464     0.00000000   0.00000000
+ -0.27424568  -0.05116464    -0.45807617  -0.19491447     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.06457688  -0.08252546
     2    1
- -0.19588783 -0.05503560   -0.25078139  0.17126250    0.00000000  0.00000000
- -0.25078139  0.17126250   -0.49741856  0.02698758    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.10166415 -0.02912816
+ -0.08410084   0.23344139    -0.27424568   0.05116464     0.00000000   0.00000000
+ -0.27424568   0.05116464    -0.45807617   0.19491447     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.06457688   0.08252546
     2    2
-  1.47236321 -0.00000000   -0.19991106  0.00121240    0.00000000  0.00000000
- -0.19991106 -0.00121240    1.19246776 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27709175  0.00000000
+  1.43626548   0.00000000    -0.22403078   0.00313819     0.00000000   0.00000000
+ -0.22403078  -0.00313819     1.22729504   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28019749   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.500000000   0.173205081   0.000000000 ) 
+     q = (    0.500000000   0.173205081   0.000000000 ) 
 
     1    1
-  1.47236321 -0.00000000   -0.19991106  0.00121240    0.00000000  0.00000000
- -0.19991106 -0.00121240    1.19246776 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27709175  0.00000000
+  1.47355400   0.00000000     0.20250225  -0.00313819     0.00000000   0.00000000
+  0.20250225   0.00313819     1.19000652   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28019749   0.00000000
     1    2
- -0.19588783 -0.05503560   -0.25078139  0.17126250    0.00000000  0.00000000
- -0.25078139  0.17126250   -0.49741856  0.02698758    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.10166415 -0.02912816
+ -0.19699331  -0.05493897     0.24717484  -0.16858243     0.00000000   0.00000000
+  0.24717484  -0.16858243    -0.49341836   0.02707546     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.10075104  -0.02880716
     2    1
- -0.19588783  0.05503560   -0.25078139 -0.17126250    0.00000000  0.00000000
- -0.25078139 -0.17126250   -0.49741856 -0.02698758    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.10166415  0.02912816
+ -0.19699331   0.05493897     0.24717484   0.16858243     0.00000000   0.00000000
+  0.24717484   0.16858243    -0.49341836  -0.02707546     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.10075104   0.02880716
     2    2
-  1.47236321  0.00000000   -0.19991106 -0.00121240    0.00000000  0.00000000
- -0.19991106  0.00121240    1.19246776  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27709175  0.00000000
+  1.47355400   0.00000000     0.20250225   0.00313819     0.00000000   0.00000000
+  0.20250225  -0.00313819     1.19000652   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28019749   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.400000000   0.346410162   0.000000000 ) 
+     q = (   -0.500000000  -0.173205081   0.000000000 ) 
 
     1    1
-  1.43556968 -0.00000000    0.22115382  0.00121240    0.00000000  0.00000000
-  0.22115382 -0.00121240    1.22926129 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27709175  0.00000000
+  1.47355400   0.00000000     0.20250225   0.00313819     0.00000000   0.00000000
+  0.20250225  -0.00313819     1.19000652   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28019749   0.00000000
     1    2
- -0.08236037 -0.23515712    0.27828303  0.05243689    0.00000000  0.00000000
-  0.27828303  0.05243689   -0.46205007 -0.19504948    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.06512692 -0.08332186
+ -0.19699331   0.05493897     0.24717484   0.16858243     0.00000000   0.00000000
+  0.24717484   0.16858243    -0.49341836  -0.02707546     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.10075104   0.02880716
     2    1
- -0.08236037  0.23515712    0.27828303 -0.05243689    0.00000000  0.00000000
-  0.27828303 -0.05243689   -0.46205007  0.19504948    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.06512692  0.08332186
+ -0.19699331  -0.05493897     0.24717484  -0.16858243     0.00000000   0.00000000
+  0.24717484  -0.16858243    -0.49341836   0.02707546     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.10075104  -0.02880716
     2    2
-  1.43556968  0.00000000    0.22115382 -0.00121240    0.00000000  0.00000000
-  0.22115382  0.00121240    1.22926129  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27709175  0.00000000
+  1.47355400   0.00000000     0.20250225  -0.00313819     0.00000000   0.00000000
+  0.20250225   0.00313819     1.19000652   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28019749   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.100000000  -0.519615242   0.000000000 ) 
+     q = (    0.400000000  -0.346410162   0.000000000 ) 
 
     1    1
-  1.08931356  0.00000000    0.02124276 -0.00121240    0.00000000  0.00000000
-  0.02124276  0.00121240    1.57551741  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27709175  0.00000000
+  1.43626548   0.00000000    -0.22403078   0.00313819     0.00000000   0.00000000
+ -0.22403078  -0.00313819     1.22729504   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28019749   0.00000000
     1    2
-  0.60812782  0.25048807    0.02526895 -0.04358556    0.00000000  0.00000000
-  0.02526895 -0.04358556   -0.06371738  0.17971853    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.06512692  0.08332186
+ -0.08410084   0.23344139    -0.27424568   0.05116464     0.00000000   0.00000000
+ -0.27424568   0.05116464    -0.45807617   0.19491447     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.06457688   0.08252546
     2    1
-  0.60812782 -0.25048807    0.02526895  0.04358556    0.00000000  0.00000000
-  0.02526895  0.04358556   -0.06371738 -0.17971853    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.06512692 -0.08332186
+ -0.08410084  -0.23344139    -0.27424568  -0.05116464     0.00000000   0.00000000
+ -0.27424568  -0.05116464    -0.45807617  -0.19491447     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.06457688  -0.08252546
     2    2
-  1.08931356  0.00000000    0.02124276  0.00121240    0.00000000  0.00000000
-  0.02124276 -0.00121240    1.57551741 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27709175  0.00000000
+  1.43626548   0.00000000    -0.22403078  -0.00313819     0.00000000   0.00000000
+ -0.22403078   0.00313819     1.22729504   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28019749   0.00000000
 
      Diagonalizing the dynamical matrix
 
      q = (    0.100000000   0.519615242   0.000000000 ) 
 
  **************************************************************************
-     freq (    1) =      13.015057 [THz] =     434.135587 [cm-1]
- (  0.000000  0.000000  0.000000  0.000000  0.435458 -0.557114 ) 
- (  0.000000  0.000000  0.000000  0.000000 -0.707107  0.000000 ) 
-     freq (    2) =      19.455065 [THz] =     648.951120 [cm-1]
- (  0.000000  0.000000  0.000000  0.000000  0.435458 -0.557114 ) 
- (  0.000000  0.000000  0.000000  0.000000  0.707107  0.000000 ) 
-     freq (    3) =      20.591456 [THz] =     686.857031 [cm-1]
- (  0.651969 -0.271268 -0.000686  0.036738 -0.000000 -0.000000 ) 
- ( -0.706151  0.000000  0.014746  0.033656  0.000000  0.000000 ) 
-     freq (    4) =      36.922398 [THz] =    1231.598643 [cm-1]
- ( -0.057492  0.092752  0.693978  0.080541  0.000000  0.000000 ) 
- ( -0.109125  0.000000  0.297162 -0.632287  0.000000  0.000000 ) 
-     freq (    5) =      41.555428 [THz] =    1386.139887 [cm-1]
- (  0.550662 -0.202955  0.244476 -0.309535 -0.000000  0.000000 ) 
- (  0.586872  0.000000  0.336437  0.205890  0.000000  0.000000 ) 
-     freq (    6) =      41.893002 [THz] =    1397.400119 [cm-1]
- ( -0.343856  0.163663  0.179168 -0.568222 -0.000000  0.000000 ) 
- ( -0.380818  0.000000  0.405981  0.436070  0.000000  0.000000 ) 
+     freq (    1) =      13.168805 [THz] =     439.264039 [cm-1]
+ ( -0.000000 -0.000000  0.000000  0.000000  0.435761 -0.556877 ) 
+ ( -0.000000  0.000000  0.000000 -0.000000 -0.707107  0.000000 ) 
+     freq (    2) =      19.509352 [THz] =     650.761946 [cm-1]
+ ( -0.000000 -0.000000  0.000000  0.000000  0.435761 -0.556877 ) 
+ ( -0.000000  0.000000  0.000000 -0.000000  0.707107  0.000000 ) 
+     freq (    3) =      20.648112 [THz] =     688.746873 [cm-1]
+ ( -0.039658 -0.705022  0.034669  0.013013 -0.000000  0.000000 ) 
+ ( -0.235018  0.665879  0.036924 -0.002811  0.000000  0.000000 ) 
+     freq (    4) =      36.979940 [THz] =    1233.518008 [cm-1]
+ ( -0.109072 -0.005005  0.261210  0.647956 -0.000000  0.000000 ) 
+ ( -0.052829 -0.095555  0.696610 -0.053032  0.000000  0.000000 ) 
+     freq (    5) =      41.488488 [THz] =    1383.907000 [cm-1]
+ (  0.444706 -0.481082  0.094416 -0.248761 -0.000000  0.000000 ) 
+ (  0.587223 -0.290471  0.265308 -0.020197  0.000000  0.000000 ) 
+     freq (    6) =      41.850706 [THz] =    1395.989303 [cm-1]
+ ( -0.061309  0.237670 -0.315007 -0.583545 -0.000000  0.000000 ) 
+ ( -0.166835  0.180033  0.661226 -0.050338  0.000000  0.000000 ) 
  **************************************************************************
diff --git a/user_static/data/C/DYN_MAT/dynamical-matrix-11 b/user_static/data/C/DYN_MAT/dynamical-matrix-11
old mode 100644
new mode 100755
index a28063f..eb7930d
--- a/user_static/data/C/DYN_MAT/dynamical-matrix-11
+++ b/user_static/data/C/DYN_MAT/dynamical-matrix-11
@@ -1,11 +1,11 @@
 Dynamical matrix file
-                                                                           
-  1    2  0  4.6600075  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
+AiiDA calculation                                                          
+  1    2   0   4.6600075   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 Basis vectors
       1.000000000    0.000000000    0.000000000
      -0.500000000    0.866025404    0.000000000
       0.000000000    0.000000000    8.110399659
-           1  'C   '    10947.3567922507     
+           1  'C   '    10947.3568039781     
     1    1      0.0000000000      0.5773502692      4.0551998718
     2    1      0.0000000000      0.0000000000      4.0551997876
 
@@ -14,148 +14,148 @@ Basis vectors
      q = (    0.200000000   0.346410162   0.000000000 ) 
 
     1    1
-  1.20029837  0.00000000    0.14874757  0.01812562    0.00000000  0.00000000
-  0.14874757 -0.01812562    1.37205727 -0.00000000    0.00000000  0.00000000
- -0.00000000  0.00000000   -0.00000000  0.00000000    0.29291496  0.00000000
+  1.19837825   0.00000000     0.15056890   0.02019314     0.00000000   0.00000000
+  0.15056890  -0.02019314     1.37224024   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29583910   0.00000000
     1    2
-  0.03809888 -0.64406946    0.13532583 -0.02306155    0.00000000  0.00000000
-  0.13532583 -0.02306155   -0.40230172 -0.47683161    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000 -0.00000000   -0.07053674 -0.21708977
+  0.03560575  -0.63942540     0.13281102  -0.02369004     0.00000000   0.00000000
+  0.13281102  -0.02369004    -0.39804560  -0.47604974     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.07011819  -0.21580160
     2    1
-  0.03809888  0.64406946    0.13532583  0.02306155   -0.00000000  0.00000000
-  0.13532583  0.02306155   -0.40230172  0.47683161   -0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.07053674  0.21708977
+  0.03560575   0.63942540     0.13281102   0.02369004     0.00000000   0.00000000
+  0.13281102   0.02369004    -0.39804560   0.47604974     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.07011819   0.21580160
     2    2
-  1.20029837 -0.00000000    0.14874757 -0.01812562    0.00000000  0.00000000
-  0.14874757  0.01812562    1.37205727  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.29291496  0.00000000
+  1.19837825   0.00000000     0.15056890  -0.02019314     0.00000000   0.00000000
+  0.15056890   0.02019314     1.37224024   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29583910   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.200000000   0.346410162   0.000000000 ) 
+     q = (   -0.200000000  -0.346410162   0.000000000 ) 
 
     1    1
-  1.20029837  0.00000000   -0.14874757 -0.01812562    0.00000000  0.00000000
- -0.14874757  0.01812562    1.37205727  0.00000000    0.00000000  0.00000000
- -0.00000000  0.00000000    0.00000000  0.00000000    0.29291496  0.00000000
+  1.19837825   0.00000000     0.15056890  -0.02019314     0.00000000   0.00000000
+  0.15056890   0.02019314     1.37224024   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29583910   0.00000000
     1    2
-  0.03809888 -0.64406946   -0.13532583  0.02306155    0.00000000  0.00000000
- -0.13532583  0.02306155   -0.40230172 -0.47683161   -0.00000000 -0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.07053674 -0.21708977
+  0.03560575   0.63942540     0.13281102   0.02369004     0.00000000   0.00000000
+  0.13281102   0.02369004    -0.39804560   0.47604974     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.07011819   0.21580160
     2    1
-  0.03809888  0.64406946   -0.13532583 -0.02306155   -0.00000000  0.00000000
- -0.13532583 -0.02306155   -0.40230172  0.47683161   -0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.07053674  0.21708977
+  0.03560575  -0.63942540     0.13281102  -0.02369004     0.00000000   0.00000000
+  0.13281102  -0.02369004    -0.39804560  -0.47604974     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.07011819  -0.21580160
     2    2
-  1.20029837 -0.00000000   -0.14874757  0.01812562    0.00000000  0.00000000
- -0.14874757 -0.01812562    1.37205727 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000   -0.00000000  0.00000000    0.29291496  0.00000000
+  1.19837825   0.00000000     0.15056890   0.02019314     0.00000000   0.00000000
+  0.15056890  -0.02019314     1.37224024   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29583910   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.400000000  -0.000000000   0.000000000 ) 
+     q = (    0.200000000  -0.346410162   0.000000000 ) 
 
     1    1
-  1.45793672  0.00000000   -0.00000000 -0.01812562    0.00000000  0.00000000
-  0.00000000  0.01812562    1.11441892  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000   -0.00000000  0.00000000    0.29291496  0.00000000
+  1.19837825   0.00000000    -0.15056890   0.02019314     0.00000000   0.00000000
+ -0.15056890  -0.02019314     1.37224024   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29583910   0.00000000
     1    2
- -0.56633118  0.00000000   -0.00000000 -0.27165785   -0.00000000  0.00000000
- -0.00000000 -0.27165785   -0.61225395  0.00000000   -0.00000000  0.00000000
-  0.00000000  0.00000000   -0.00000000  0.00000000   -0.22826170  0.00000000
+  0.03560575   0.63942540    -0.13281102  -0.02369004     0.00000000   0.00000000
+ -0.13281102  -0.02369004    -0.39804560   0.47604974     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.07011819   0.21580160
     2    1
- -0.56633118 -0.00000000   -0.00000000  0.27165785    0.00000000  0.00000000
- -0.00000000  0.27165785   -0.61225395 -0.00000000   -0.00000000 -0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.22826170 -0.00000000
+  0.03560575  -0.63942540    -0.13281102   0.02369004     0.00000000   0.00000000
+ -0.13281102   0.02369004    -0.39804560  -0.47604974     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.07011819  -0.21580160
     2    2
-  1.45793672  0.00000000    0.00000000  0.01812562    0.00000000  0.00000000
-  0.00000000 -0.01812562    1.11441892 -0.00000000    0.00000000  0.00000000
- -0.00000000  0.00000000    0.00000000  0.00000000    0.29291496  0.00000000
+  1.19837825   0.00000000    -0.15056890  -0.02019314     0.00000000   0.00000000
+ -0.15056890   0.02019314     1.37224024   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29583910   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.400000000   0.000000000   0.000000000 ) 
+     q = (    0.400000000   0.000000000   0.000000000 ) 
 
     1    1
-  1.45793672  0.00000000    0.00000000  0.01812562    0.00000000  0.00000000
-  0.00000000 -0.01812562    1.11441892 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000   -0.00000000  0.00000000    0.29291496  0.00000000
+  1.45917124   0.00000000     0.00000000  -0.02019314     0.00000000   0.00000000
+  0.00000000   0.02019314     1.11144726   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29583910   0.00000000
     1    2
- -0.56633118 -0.00000000   -0.00000000  0.27165785   -0.00000000  0.00000000
- -0.00000000  0.27165785   -0.61225395 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.22826170 -0.00000000
+ -0.56506614  -0.00000000     0.00000000  -0.26726283     0.00000000   0.00000000
+  0.00000000  -0.26726283    -0.60781383  -0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.22690723  -0.00000000
     2    1
- -0.56633118  0.00000000   -0.00000000 -0.27165785    0.00000000  0.00000000
- -0.00000000 -0.27165785   -0.61225395  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.22826170  0.00000000
+ -0.56506614   0.00000000     0.00000000   0.26726283     0.00000000   0.00000000
+  0.00000000   0.26726283    -0.60781383   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.22690723   0.00000000
     2    2
-  1.45793672  0.00000000   -0.00000000 -0.01812562    0.00000000  0.00000000
-  0.00000000  0.01812562    1.11441892  0.00000000    0.00000000  0.00000000
- -0.00000000  0.00000000    0.00000000  0.00000000    0.29291496  0.00000000
+  1.45917124   0.00000000     0.00000000   0.02019314     0.00000000   0.00000000
+  0.00000000  -0.02019314     1.11144726   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29583910   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.200000000  -0.346410162   0.000000000 ) 
+     q = (   -0.400000000  -0.000000000   0.000000000 ) 
 
     1    1
-  1.20029837 -0.00000000   -0.14874757  0.01812562    0.00000000  0.00000000
- -0.14874757 -0.01812562    1.37205727 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.29291496  0.00000000
+  1.45917124   0.00000000     0.00000000   0.02019314     0.00000000   0.00000000
+  0.00000000  -0.02019314     1.11144726   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29583910   0.00000000
     1    2
-  0.03809888  0.64406946   -0.13532583 -0.02306155    0.00000000  0.00000000
- -0.13532583 -0.02306155   -0.40230172  0.47683161    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.07053674  0.21708977
+ -0.56506614   0.00000000     0.00000000   0.26726283     0.00000000   0.00000000
+  0.00000000   0.26726283    -0.60781383   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.22690723   0.00000000
     2    1
-  0.03809888 -0.64406946   -0.13532583  0.02306155    0.00000000  0.00000000
- -0.13532583  0.02306155   -0.40230172 -0.47683161    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.07053674 -0.21708977
+ -0.56506614  -0.00000000     0.00000000  -0.26726283     0.00000000   0.00000000
+  0.00000000  -0.26726283    -0.60781383  -0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.22690723  -0.00000000
     2    2
-  1.20029837  0.00000000   -0.14874757 -0.01812562    0.00000000  0.00000000
- -0.14874757  0.01812562    1.37205727  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.29291496  0.00000000
+  1.45917124   0.00000000     0.00000000  -0.02019314     0.00000000   0.00000000
+  0.00000000   0.02019314     1.11144726   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29583910   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.200000000  -0.346410162   0.000000000 ) 
+     q = (   -0.200000000   0.346410162   0.000000000 ) 
 
     1    1
-  1.20029837 -0.00000000    0.14874757 -0.01812562    0.00000000  0.00000000
-  0.14874757  0.01812562    1.37205727  0.00000000    0.00000000  0.00000000
- -0.00000000  0.00000000   -0.00000000  0.00000000    0.29291496  0.00000000
+  1.19837825   0.00000000    -0.15056890  -0.02019314     0.00000000   0.00000000
+ -0.15056890   0.02019314     1.37224024   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29583910   0.00000000
     1    2
-  0.03809888  0.64406946    0.13532583  0.02306155    0.00000000 -0.00000000
-  0.13532583  0.02306155   -0.40230172  0.47683161    0.00000000 -0.00000000
- -0.00000000  0.00000000   -0.00000000  0.00000000   -0.07053674  0.21708977
+  0.03560575  -0.63942540    -0.13281102   0.02369004     0.00000000   0.00000000
+ -0.13281102   0.02369004    -0.39804560  -0.47604974     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.07011819  -0.21580160
     2    1
-  0.03809888 -0.64406946    0.13532583 -0.02306155    0.00000000 -0.00000000
-  0.13532583 -0.02306155   -0.40230172 -0.47683161    0.00000000 -0.00000000
-  0.00000000 -0.00000000    0.00000000  0.00000000   -0.07053674 -0.21708977
+  0.03560575   0.63942540    -0.13281102  -0.02369004     0.00000000   0.00000000
+ -0.13281102  -0.02369004    -0.39804560   0.47604974     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.07011819   0.21580160
     2    2
-  1.20029837  0.00000000    0.14874757  0.01812562    0.00000000  0.00000000
-  0.14874757 -0.01812562    1.37205727 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.29291496  0.00000000
+  1.19837825   0.00000000    -0.15056890   0.02019314     0.00000000   0.00000000
+ -0.15056890  -0.02019314     1.37224024   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29583910   0.00000000
 
      Diagonalizing the dynamical matrix
 
      q = (    0.200000000   0.346410162   0.000000000 ) 
 
  **************************************************************************
-     freq (    1) =       7.994948 [THz] =     266.682751 [cm-1]
- (  0.000000  0.000000  0.000000  0.000000  0.218508  0.672499 ) 
- (  0.000000  0.000000  0.000000  0.000000  0.707107  0.000000 ) 
-     freq (    2) =      21.065735 [THz] =     702.677298 [cm-1]
- ( -0.593264  0.121884  0.297682 -0.211110  0.000000  0.000000 ) 
- (  0.060508  0.602625  0.112773 -0.347079  0.000000  0.000000 ) 
-     freq (    3) =      22.699322 [THz] =     757.167867 [cm-1]
- ( -0.000000 -0.000000 -0.000000 -0.000000 -0.218508 -0.672499 ) 
+     freq (    1) =       8.255254 [THz] =     275.365631 [cm-1]
+ ( -0.000000 -0.000000  0.000000  0.000000  0.218508  0.672499 ) 
  ( -0.000000  0.000000  0.000000  0.000000  0.707107  0.000000 ) 
-     freq (    4) =      28.484051 [THz] =     950.125669 [cm-1]
- (  0.362436  0.108606  0.566973 -0.188113  0.000000 -0.000000 ) 
- ( -0.110850 -0.361756  0.184596 -0.568128  0.000000  0.000000 ) 
-     freq (    5) =      42.156959 [THz] =    1406.204797 [cm-1]
- ( -0.572226  0.171472  0.234408 -0.296998 -0.000000  0.000000 ) 
- ( -0.175014 -0.571153 -0.116919  0.359840  0.000000  0.000000 ) 
-     freq (    6) =      45.320883 [THz] =    1511.741939 [cm-1]
- (  0.357475  0.073442  0.592146 -0.127205 -0.000000 -0.000000 ) 
- (  0.036459  0.363115 -0.187158  0.576012  0.000000  0.000000 ) 
+     freq (    2) =      21.118359 [THz] =     704.432648 [cm-1]
+ ( -0.261506 -0.546386  0.275988  0.238555 -0.000000 -0.000000 ) 
+ ( -0.570569  0.203405  0.363926  0.025217  0.000000  0.000000 ) 
+     freq (    3) =      22.733478 [THz] =     758.307219 [cm-1]
+ ( -0.000000 -0.000000  0.000000  0.000000  0.218508  0.672499 ) 
+ ( -0.000000  0.000000  0.000000  0.000000 -0.707107  0.000000 ) 
+     freq (    4) =      28.572853 [THz] =     953.087780 [cm-1]
+ ( -0.016384  0.377479  0.318304  0.505889 -0.000000 -0.000000 ) 
+ (  0.324883 -0.192898  0.596267  0.041316  0.000000  0.000000 ) 
+     freq (    5) =      42.039101 [THz] =    1402.273469 [cm-1]
+ ( -0.303873 -0.514687  0.343048  0.158357 -0.000000  0.000000 ) 
+ (  0.513933 -0.305145 -0.376930 -0.026118  0.000000  0.000000 ) 
+     freq (    6) =      45.312075 [THz] =    1511.448139 [cm-1]
+ (  0.015888  0.364452  0.266308  0.544061 -0.000000  0.000000 ) 
+ ( -0.343616  0.122498 -0.604292 -0.041872  0.000000  0.000000 ) 
  **************************************************************************
diff --git a/user_static/data/C/DYN_MAT/dynamical-matrix-12 b/user_static/data/C/DYN_MAT/dynamical-matrix-12
old mode 100644
new mode 100755
index e9edce3..2a775db
--- a/user_static/data/C/DYN_MAT/dynamical-matrix-12
+++ b/user_static/data/C/DYN_MAT/dynamical-matrix-12
@@ -1,11 +1,11 @@
 Dynamical matrix file
-                                                                           
-  1    2  0  4.6600075  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
+AiiDA calculation                                                          
+  1    2   0   4.6600075   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 Basis vectors
       1.000000000    0.000000000    0.000000000
      -0.500000000    0.866025404    0.000000000
       0.000000000    0.000000000    8.110399659
-           1  'C   '    10947.3567922507     
+           1  'C   '    10947.3568039781     
     1    1      0.0000000000      0.5773502692      4.0551998718
     2    1      0.0000000000      0.0000000000      4.0551997876
 
@@ -14,274 +14,274 @@ Basis vectors
      q = (    0.200000000   0.461880215   0.000000000 ) 
 
     1    1
-  1.16561542  0.00000000    0.08595897  0.02268366    0.00000000  0.00000000
-  0.08595897 -0.02268366    1.44945281 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27433762  0.00000000
+  1.16324827   0.00000000     0.08703013   0.02579546     0.00000000   0.00000000
+  0.08703013  -0.02579546     1.45058075   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.27740934   0.00000000
     1    2
-  0.36383756 -0.37851037    0.09199257  0.06045662    0.00000000  0.00000000
-  0.09199257  0.06045662   -0.16845166 -0.29321526    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.02478678 -0.13585995
+  0.35911250  -0.37575244     0.09041386   0.05843015     0.00000000   0.00000000
+  0.09041386   0.05843015    -0.16459674  -0.29274739     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.02458619  -0.13487582
     2    1
-  0.36383756  0.37851037    0.09199257 -0.06045662    0.00000000  0.00000000
-  0.09199257 -0.06045662   -0.16845166  0.29321526    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.02478678  0.13585995
+  0.35911250   0.37575244     0.09041386  -0.05843015     0.00000000   0.00000000
+  0.09041386  -0.05843015    -0.16459674   0.29274739     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.02458619   0.13487582
     2    2
-  1.16561542  0.00000000    0.08595897 -0.02268366    0.00000000  0.00000000
-  0.08595897  0.02268366    1.44945281  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27433762  0.00000000
+  1.16324827   0.00000000     0.08703013  -0.02579546     0.00000000   0.00000000
+  0.08703013   0.02579546     1.45058075   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.27740934   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.200000000   0.461880215   0.000000000 ) 
+     q = (    0.300000000   0.404145188   0.000000000 ) 
 
     1    1
-  1.16561542  0.00000000   -0.08595897 -0.02268366    0.00000000  0.00000000
- -0.08595897  0.02268366    1.44945281  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27433762  0.00000000
+  1.30337732   0.00000000     0.16793368   0.02579546     0.00000000   0.00000000
+  0.16793368  -0.02579546     1.31045169   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.27740934   0.00000000
     1    2
-  0.36383756 -0.37851037   -0.09199257 -0.06045662    0.00000000  0.00000000
- -0.09199257 -0.06045662   -0.16845166 -0.29321526    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.02478678 -0.13585995
+  0.11197013  -0.36410065     0.18156582   0.06515732     0.00000000   0.00000000
+  0.18156582   0.06515732    -0.30648589  -0.30439919     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.02458619  -0.13487582
     2    1
-  0.36383756  0.37851037   -0.09199257  0.06045662    0.00000000  0.00000000
- -0.09199257  0.06045662   -0.16845166  0.29321526    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.02478678  0.13585995
+  0.11197013   0.36410065     0.18156582  -0.06515732     0.00000000   0.00000000
+  0.18156582  -0.06515732    -0.30648589   0.30439919     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.02458619   0.13487582
     2    2
-  1.16561542  0.00000000   -0.08595897  0.02268366    0.00000000  0.00000000
- -0.08595897 -0.02268366    1.44945281 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27433762  0.00000000
+  1.30337732   0.00000000     0.16793368  -0.02579546     0.00000000   0.00000000
+  0.16793368   0.02579546     1.31045169   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.27740934   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.200000000  -0.461880215   0.000000000 ) 
+     q = (   -0.200000000  -0.461880215   0.000000000 ) 
 
     1    1
-  1.16561542  0.00000000   -0.08595897  0.02268366    0.00000000  0.00000000
- -0.08595897 -0.02268366    1.44945281 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27433762  0.00000000
+  1.16324827   0.00000000     0.08703013  -0.02579546     0.00000000   0.00000000
+  0.08703013   0.02579546     1.45058075   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.27740934   0.00000000
     1    2
-  0.36383756  0.37851037   -0.09199257  0.06045662    0.00000000  0.00000000
- -0.09199257  0.06045662   -0.16845166  0.29321526    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.02478678  0.13585995
+  0.35911250   0.37575244     0.09041386  -0.05843015     0.00000000   0.00000000
+  0.09041386  -0.05843015    -0.16459674   0.29274739     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.02458619   0.13487582
     2    1
-  0.36383756 -0.37851037   -0.09199257 -0.06045662    0.00000000  0.00000000
- -0.09199257 -0.06045662   -0.16845166 -0.29321526    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.02478678 -0.13585995
+  0.35911250  -0.37575244     0.09041386   0.05843015     0.00000000   0.00000000
+  0.09041386   0.05843015    -0.16459674  -0.29274739     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.02458619  -0.13487582
     2    2
-  1.16561542  0.00000000   -0.08595897 -0.02268366    0.00000000  0.00000000
- -0.08595897  0.02268366    1.44945281  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27433762  0.00000000
+  1.16324827   0.00000000     0.08703013   0.02579546     0.00000000   0.00000000
+  0.08703013  -0.02579546     1.45058075   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.27740934   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.300000000   0.404145188   0.000000000 ) 
+     q = (    0.200000000  -0.461880215   0.000000000 ) 
 
     1    1
-  1.30405081 -0.00000000   -0.16588468 -0.02268366    0.00000000  0.00000000
- -0.16588468  0.02268366    1.31101742  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27433762  0.00000000
+  1.16324827   0.00000000    -0.08703013   0.02579546     0.00000000   0.00000000
+ -0.08703013  -0.02579546     1.45058075   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.27740934   0.00000000
     1    2
-  0.11504726 -0.36689601   -0.18449171 -0.06716218    0.00000000  0.00000000
- -0.18449171 -0.06716218   -0.31043316 -0.30482962    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.02478678 -0.13585995
+  0.35911250   0.37575244    -0.09041386   0.05843015     0.00000000   0.00000000
+ -0.09041386   0.05843015    -0.16459674   0.29274739     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.02458619   0.13487582
     2    1
-  0.11504726  0.36689601   -0.18449171  0.06716218    0.00000000  0.00000000
- -0.18449171  0.06716218   -0.31043316  0.30482962    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.02478678  0.13585995
+  0.35911250  -0.37575244    -0.09041386  -0.05843015     0.00000000   0.00000000
+ -0.09041386  -0.05843015    -0.16459674  -0.29274739     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.02458619  -0.13487582
     2    2
-  1.30405081  0.00000000   -0.16588468  0.02268366    0.00000000  0.00000000
- -0.16588468 -0.02268366    1.31101742 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27433762  0.00000000
+  1.16324827   0.00000000    -0.08703013  -0.02579546     0.00000000   0.00000000
+ -0.08703013   0.02579546     1.45058075   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.27740934   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.500000000   0.057735027   0.000000000 ) 
+     q = (   -0.300000000  -0.404145188   0.000000000 ) 
 
     1    1
-  1.45293612 -0.00000000    0.07992571 -0.02268366    0.00000000  0.00000000
-  0.07992571  0.02268366    1.16213212  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27433762  0.00000000
+  1.30337732   0.00000000     0.16793368  -0.02579546     0.00000000   0.00000000
+  0.16793368   0.02579546     1.31045169   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.27740934   0.00000000
     1    2
- -0.26303588 -0.03889780    0.09181570 -0.26088004    0.00000000  0.00000000
-  0.09181570 -0.26088004   -0.43619072  0.01714620    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.13687003 -0.01840940
+  0.11197013   0.36410065     0.18156582  -0.06515732     0.00000000   0.00000000
+  0.18156582  -0.06515732    -0.30648589   0.30439919     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.02458619   0.13487582
     2    1
- -0.26303588  0.03889780    0.09181570  0.26088004    0.00000000  0.00000000
-  0.09181570  0.26088004   -0.43619072 -0.01714620    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.13687003  0.01840940
+  0.11197013  -0.36410065     0.18156582   0.06515732     0.00000000   0.00000000
+  0.18156582   0.06515732    -0.30648589  -0.30439919     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.02458619  -0.13487582
     2    2
-  1.45293612  0.00000000    0.07992571  0.02268366    0.00000000  0.00000000
-  0.07992571 -0.02268366    1.16213212 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27433762  0.00000000
+  1.30337732   0.00000000     0.16793368   0.02579546     0.00000000   0.00000000
+  0.16793368  -0.02579546     1.31045169   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.27740934   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.500000000  -0.057735027   0.000000000 ) 
+     q = (    0.500000000  -0.057735027   0.000000000 ) 
 
     1    1
-  1.45293612  0.00000000    0.07992571  0.02268366    0.00000000  0.00000000
-  0.07992571 -0.02268366    1.16213212 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27433762  0.00000000
+  1.45411793   0.00000000    -0.08090355  -0.02579546     0.00000000   0.00000000
+ -0.08090355   0.02579546     1.15971108   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.27740934   0.00000000
     1    2
- -0.26303588  0.03889780    0.09181570  0.26088004    0.00000000  0.00000000
-  0.09181570  0.26088004   -0.43619072 -0.01714620    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.13687003  0.01840940
+ -0.26382140   0.03879268    -0.09044426  -0.25658924     0.00000000   0.00000000
+ -0.09044426  -0.25658924    -0.43206840  -0.01721035     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.13587208   0.01829606
     2    1
- -0.26303588 -0.03889780    0.09181570 -0.26088004    0.00000000  0.00000000
-  0.09181570 -0.26088004   -0.43619072  0.01714620    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.13687003 -0.01840940
+ -0.26382140  -0.03879268    -0.09044426   0.25658924     0.00000000   0.00000000
+ -0.09044426   0.25658924    -0.43206840   0.01721035     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.13587208  -0.01829606
     2    2
-  1.45293612 -0.00000000    0.07992571 -0.02268366    0.00000000  0.00000000
-  0.07992571  0.02268366    1.16213212  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27433762  0.00000000
+  1.45411793   0.00000000    -0.08090355   0.02579546     0.00000000   0.00000000
+ -0.08090355  -0.02579546     1.15971108   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.27740934   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.300000000  -0.404145188   0.000000000 ) 
+     q = (   -0.500000000   0.057735027   0.000000000 ) 
 
     1    1
-  1.30405081  0.00000000   -0.16588468  0.02268366    0.00000000  0.00000000
- -0.16588468 -0.02268366    1.31101742 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27433762  0.00000000
+  1.45411793   0.00000000    -0.08090355   0.02579546     0.00000000   0.00000000
+ -0.08090355  -0.02579546     1.15971108   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.27740934   0.00000000
     1    2
-  0.11504726  0.36689601   -0.18449171  0.06716218    0.00000000  0.00000000
- -0.18449171  0.06716218   -0.31043316  0.30482962    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.02478678  0.13585995
+ -0.26382140  -0.03879268    -0.09044426   0.25658924     0.00000000   0.00000000
+ -0.09044426   0.25658924    -0.43206840   0.01721035     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.13587208  -0.01829606
     2    1
-  0.11504726 -0.36689601   -0.18449171 -0.06716218    0.00000000  0.00000000
- -0.18449171 -0.06716218   -0.31043316 -0.30482962    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.02478678 -0.13585995
+ -0.26382140   0.03879268    -0.09044426  -0.25658924     0.00000000   0.00000000
+ -0.09044426  -0.25658924    -0.43206840  -0.01721035     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.13587208   0.01829606
     2    2
-  1.30405081 -0.00000000   -0.16588468 -0.02268366    0.00000000  0.00000000
- -0.16588468  0.02268366    1.31101742  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27433762  0.00000000
+  1.45411793   0.00000000    -0.08090355  -0.02579546     0.00000000   0.00000000
+ -0.08090355   0.02579546     1.15971108   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.27740934   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.300000000  -0.404145188   0.000000000 ) 
+     q = (   -0.200000000   0.461880215   0.000000000 ) 
 
     1    1
-  1.30405081  0.00000000    0.16588468 -0.02268366    0.00000000  0.00000000
-  0.16588468  0.02268366    1.31101742  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27433762  0.00000000
+  1.16324827   0.00000000    -0.08703013  -0.02579546     0.00000000   0.00000000
+ -0.08703013   0.02579546     1.45058075   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.27740934   0.00000000
     1    2
-  0.11504726  0.36689601    0.18449171 -0.06716218    0.00000000  0.00000000
-  0.18449171 -0.06716218   -0.31043316  0.30482962    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.02478678  0.13585995
+  0.35911250  -0.37575244    -0.09041386  -0.05843015     0.00000000   0.00000000
+ -0.09041386  -0.05843015    -0.16459674  -0.29274739     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.02458619  -0.13487582
     2    1
-  0.11504726 -0.36689601    0.18449171  0.06716218    0.00000000  0.00000000
-  0.18449171  0.06716218   -0.31043316 -0.30482962    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.02478678 -0.13585995
+  0.35911250   0.37575244    -0.09041386   0.05843015     0.00000000   0.00000000
+ -0.09041386   0.05843015    -0.16459674   0.29274739     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.02458619   0.13487582
     2    2
-  1.30405081 -0.00000000    0.16588468  0.02268366    0.00000000  0.00000000
-  0.16588468 -0.02268366    1.31101742 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27433762  0.00000000
+  1.16324827   0.00000000    -0.08703013   0.02579546     0.00000000   0.00000000
+ -0.08703013  -0.02579546     1.45058075   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.27740934   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.500000000  -0.057735027   0.000000000 ) 
+     q = (   -0.300000000   0.404145188   0.000000000 ) 
 
     1    1
-  1.45293612  0.00000000   -0.07992571 -0.02268366    0.00000000  0.00000000
- -0.07992571  0.02268366    1.16213212  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27433762  0.00000000
+  1.30337732   0.00000000    -0.16793368  -0.02579546     0.00000000   0.00000000
+ -0.16793368   0.02579546     1.31045169   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.27740934   0.00000000
     1    2
- -0.26303588  0.03889780   -0.09181570 -0.26088004    0.00000000  0.00000000
- -0.09181570 -0.26088004   -0.43619072 -0.01714620    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.13687003  0.01840940
+  0.11197013  -0.36410065    -0.18156582  -0.06515732     0.00000000   0.00000000
+ -0.18156582  -0.06515732    -0.30648589  -0.30439919     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.02458619  -0.13487582
     2    1
- -0.26303588 -0.03889780   -0.09181570  0.26088004    0.00000000  0.00000000
- -0.09181570  0.26088004   -0.43619072  0.01714620    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.13687003 -0.01840940
+  0.11197013   0.36410065    -0.18156582   0.06515732     0.00000000   0.00000000
+ -0.18156582   0.06515732    -0.30648589   0.30439919     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.02458619   0.13487582
     2    2
-  1.45293612 -0.00000000   -0.07992571  0.02268366    0.00000000  0.00000000
- -0.07992571 -0.02268366    1.16213212 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27433762  0.00000000
+  1.30337732   0.00000000    -0.16793368   0.02579546     0.00000000   0.00000000
+ -0.16793368  -0.02579546     1.31045169   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.27740934   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.500000000   0.057735027   0.000000000 ) 
+     q = (    0.500000000   0.057735027   0.000000000 ) 
 
     1    1
-  1.45293612 -0.00000000   -0.07992571  0.02268366    0.00000000  0.00000000
- -0.07992571 -0.02268366    1.16213212 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27433762  0.00000000
+  1.45411793   0.00000000     0.08090355  -0.02579546     0.00000000   0.00000000
+  0.08090355   0.02579546     1.15971108   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.27740934   0.00000000
     1    2
- -0.26303588 -0.03889780   -0.09181570  0.26088004    0.00000000  0.00000000
- -0.09181570  0.26088004   -0.43619072  0.01714620    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.13687003 -0.01840940
+ -0.26382140  -0.03879268     0.09044426  -0.25658924     0.00000000   0.00000000
+  0.09044426  -0.25658924    -0.43206840   0.01721035     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.13587208  -0.01829606
     2    1
- -0.26303588  0.03889780   -0.09181570 -0.26088004    0.00000000  0.00000000
- -0.09181570 -0.26088004   -0.43619072 -0.01714620    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.13687003  0.01840940
+ -0.26382140   0.03879268     0.09044426   0.25658924     0.00000000   0.00000000
+  0.09044426   0.25658924    -0.43206840  -0.01721035     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.13587208   0.01829606
     2    2
-  1.45293612  0.00000000   -0.07992571 -0.02268366    0.00000000  0.00000000
- -0.07992571  0.02268366    1.16213212  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27433762  0.00000000
+  1.45411793   0.00000000     0.08090355   0.02579546     0.00000000   0.00000000
+  0.08090355  -0.02579546     1.15971108   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.27740934   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.300000000   0.404145188   0.000000000 ) 
+     q = (   -0.500000000  -0.057735027   0.000000000 ) 
 
     1    1
-  1.30405081 -0.00000000    0.16588468  0.02268366    0.00000000  0.00000000
-  0.16588468 -0.02268366    1.31101742 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27433762  0.00000000
+  1.45411793   0.00000000     0.08090355   0.02579546     0.00000000   0.00000000
+  0.08090355  -0.02579546     1.15971108   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.27740934   0.00000000
     1    2
-  0.11504726 -0.36689601    0.18449171  0.06716218    0.00000000  0.00000000
-  0.18449171  0.06716218   -0.31043316 -0.30482962    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.02478678 -0.13585995
+ -0.26382140   0.03879268     0.09044426   0.25658924     0.00000000   0.00000000
+  0.09044426   0.25658924    -0.43206840  -0.01721035     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.13587208   0.01829606
     2    1
-  0.11504726  0.36689601    0.18449171 -0.06716218    0.00000000  0.00000000
-  0.18449171 -0.06716218   -0.31043316  0.30482962    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.02478678  0.13585995
+ -0.26382140  -0.03879268     0.09044426  -0.25658924     0.00000000   0.00000000
+  0.09044426  -0.25658924    -0.43206840   0.01721035     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.13587208  -0.01829606
     2    2
-  1.30405081  0.00000000    0.16588468 -0.02268366    0.00000000  0.00000000
-  0.16588468  0.02268366    1.31101742  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27433762  0.00000000
+  1.45411793   0.00000000     0.08090355  -0.02579546     0.00000000   0.00000000
+  0.08090355   0.02579546     1.15971108   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.27740934   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.200000000  -0.461880215   0.000000000 ) 
+     q = (    0.300000000  -0.404145188   0.000000000 ) 
 
     1    1
-  1.16561542  0.00000000    0.08595897 -0.02268366    0.00000000  0.00000000
-  0.08595897  0.02268366    1.44945281  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27433762  0.00000000
+  1.30337732   0.00000000    -0.16793368   0.02579546     0.00000000   0.00000000
+ -0.16793368  -0.02579546     1.31045169   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.27740934   0.00000000
     1    2
-  0.36383756  0.37851037    0.09199257 -0.06045662    0.00000000  0.00000000
-  0.09199257 -0.06045662   -0.16845166  0.29321526    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.02478678  0.13585995
+  0.11197013   0.36410065    -0.18156582   0.06515732     0.00000000   0.00000000
+ -0.18156582   0.06515732    -0.30648589   0.30439919     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.02458619   0.13487582
     2    1
-  0.36383756 -0.37851037    0.09199257  0.06045662    0.00000000  0.00000000
-  0.09199257  0.06045662   -0.16845166 -0.29321526    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.02478678 -0.13585995
+  0.11197013  -0.36410065    -0.18156582  -0.06515732     0.00000000   0.00000000
+ -0.18156582  -0.06515732    -0.30648589  -0.30439919     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.02458619  -0.13487582
     2    2
-  1.16561542  0.00000000    0.08595897  0.02268366    0.00000000  0.00000000
-  0.08595897 -0.02268366    1.44945281 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.27433762  0.00000000
+  1.30337732   0.00000000    -0.16793368  -0.02579546     0.00000000   0.00000000
+ -0.16793368   0.02579546     1.31045169   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.27740934   0.00000000
 
      Diagonalizing the dynamical matrix
 
      q = (    0.200000000   0.461880215   0.000000000 ) 
 
  **************************************************************************
-     freq (    1) =      11.605527 [THz] =     387.118720 [cm-1]
- ( -0.000000 -0.000000  0.000000  0.000000 -0.126912  0.695624 ) 
+     freq (    1) =      11.777855 [THz] =     392.866939 [cm-1]
+ (  0.000000  0.000000 -0.000000 -0.000000 -0.126807  0.695644 ) 
+ (  0.000000 -0.000000 -0.000000  0.000000  0.707107  0.000000 ) 
+     freq (    2) =      20.243552 [THz] =     675.252201 [cm-1]
+ ( -0.000000 -0.000000  0.000000  0.000000  0.126807 -0.695644 ) 
  ( -0.000000  0.000000  0.000000 -0.000000  0.707107  0.000000 ) 
-     freq (    2) =      20.193001 [THz] =     673.566017 [cm-1]
- ( -0.000000 -0.000000  0.000000  0.000000 -0.126912  0.695624 ) 
- ( -0.000000  0.000000  0.000000 -0.000000 -0.707107  0.000000 ) 
-     freq (    3) =      24.395897 [THz] =     813.759515 [cm-1]
- ( -0.118936 -0.671860  0.155382  0.101563  0.000000 -0.000000 ) 
- ( -0.438526  0.522720  0.185338 -0.010409  0.000000  0.000000 ) 
-     freq (    4) =      33.229139 [THz] =    1108.404785 [cm-1]
- ( -0.166969  0.169067  0.346595  0.568691 -0.000000  0.000000 ) 
- (  0.044454 -0.233423  0.664938 -0.037345  0.000000  0.000000 ) 
-     freq (    5) =      41.070331 [THz] =    1369.958767 [cm-1]
- (  0.264125  0.582954 -0.300664 -0.001898 -0.000000  0.000000 ) 
- ( -0.234784  0.595377  0.300197 -0.016860  0.000000  0.000000 ) 
-     freq (    6) =      42.245068 [THz] =    1409.143794 [cm-1]
- (  0.081987 -0.248348 -0.257656 -0.604330 -0.000000  0.000000 ) 
- (  0.186297 -0.183554  0.655930 -0.036839  0.000000  0.000000 ) 
+     freq (    3) =      24.446357 [THz] =     815.442681 [cm-1]
+ (  0.090782  0.676087 -0.151129 -0.108745  0.000000 -0.000000 ) 
+ (  0.460998 -0.502807 -0.186165  0.002822  0.000000  0.000000 ) 
+     freq (    4) =      33.302376 [THz] =    1110.847695 [cm-1]
+ ( -0.172794  0.162358  0.319030  0.584809 -0.000000  0.000000 ) 
+ (  0.056293 -0.230324  0.666093 -0.010098 -0.000000  0.000000 ) 
+     freq (    5) =      40.935689 [THz] =    1365.467597 [cm-1]
+ (  0.230770  0.594942 -0.303621 -0.024571  0.000000  0.000000 ) 
+ ( -0.269269  0.578537  0.304578 -0.004618 -0.000000  0.000000 ) 
+     freq (    6) =      42.259908 [THz] =    1409.638787 [cm-1]
+ ( -0.094253  0.249706  0.226297  0.614454 -0.000000 -0.000000 ) 
+ ( -0.199074  0.177781 -0.654725  0.009926  0.000000  0.000000 ) 
  **************************************************************************
diff --git a/user_static/data/C/DYN_MAT/dynamical-matrix-13 b/user_static/data/C/DYN_MAT/dynamical-matrix-13
old mode 100644
new mode 100755
index 899c8a5..3c0b74c
--- a/user_static/data/C/DYN_MAT/dynamical-matrix-13
+++ b/user_static/data/C/DYN_MAT/dynamical-matrix-13
@@ -1,11 +1,11 @@
 Dynamical matrix file
-                                                                           
-  1    2  0  4.6600075  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
+AiiDA calculation                                                          
+  1    2   0   4.6600075   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 Basis vectors
       1.000000000    0.000000000    0.000000000
      -0.500000000    0.866025404    0.000000000
       0.000000000    0.000000000    8.110399659
-           1  'C   '    10947.3567922507     
+           1  'C   '    10947.3568039781     
     1    1      0.0000000000      0.5773502692      4.0551998718
     2    1      0.0000000000      0.0000000000      4.0551997876
 
@@ -14,148 +14,148 @@ Basis vectors
      q = (    0.200000000   0.577350269   0.000000000 ) 
 
     1    1
-  1.15698316  0.00000000   -0.00000000  0.01916244    0.00000000  0.00000000
-  0.00000000 -0.01916244    1.47952799  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.26318830  0.00000000
+  1.15428753   0.00000000     0.00000000   0.02268401     0.00000000   0.00000000
+  0.00000000  -0.02268401     1.48084066   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.26632103   0.00000000
     1    2
-  0.48589350  0.00000000   -0.00000000  0.09880666    0.00000000  0.00000000
-  0.00000000  0.09880666   -0.08435151  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.06142025  0.00000000
+  0.48037575   0.00000000     0.00000000   0.09623696     0.00000000   0.00000000
+  0.00000000   0.09623696    -0.08063366   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.06080142   0.00000000
     2    1
-  0.48589350  0.00000000   -0.00000000 -0.09880666    0.00000000  0.00000000
-  0.00000000 -0.09880666   -0.08435151 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.06142025  0.00000000
+  0.48037575   0.00000000     0.00000000  -0.09623696     0.00000000   0.00000000
+  0.00000000  -0.09623696    -0.08063366   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.06080142   0.00000000
     2    2
-  1.15698316  0.00000000   -0.00000000 -0.01916244    0.00000000  0.00000000
-  0.00000000  0.01916244    1.47952799 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.26318830  0.00000000
+  1.15428753   0.00000000     0.00000000  -0.02268401     0.00000000   0.00000000
+  0.00000000   0.02268401     1.48084066   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.26632103   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.400000000   0.461880215   0.000000000 ) 
+     q = (   -0.200000000  -0.577350269   0.000000000 ) 
 
     1    1
-  1.39889178  0.00000000   -0.13966601 -0.01916244    0.00000000  0.00000000
- -0.13966601  0.01916244    1.23761937 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.26318830  0.00000000
+  1.15428753   0.00000000     0.00000000  -0.02268401     0.00000000   0.00000000
+  0.00000000   0.02268401     1.48084066   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.26632103   0.00000000
     1    2
-  0.00320357 -0.10344167   -0.17072662 -0.18510603    0.00000000  0.00000000
- -0.17072662 -0.18510603   -0.32805787 -0.13257880    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.04969002 -0.03610191
+  0.48037575   0.00000000     0.00000000  -0.09623696     0.00000000   0.00000000
+  0.00000000  -0.09623696    -0.08063366   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.06080142   0.00000000
     2    1
-  0.00320357  0.10344167   -0.17072662  0.18510603    0.00000000  0.00000000
- -0.17072662  0.18510603   -0.32805787  0.13257880    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.04969002  0.03610191
+  0.48037575   0.00000000     0.00000000   0.09623696     0.00000000   0.00000000
+  0.00000000   0.09623696    -0.08063366   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.06080142   0.00000000
     2    2
-  1.39889178  0.00000000   -0.13966601  0.01916244    0.00000000  0.00000000
- -0.13966601 -0.01916244    1.23761937  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.26318830  0.00000000
+  1.15428753   0.00000000     0.00000000   0.02268401     0.00000000   0.00000000
+  0.00000000  -0.02268401     1.48084066   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.26632103   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.600000000   0.115470054   0.000000000 ) 
+     q = (    0.400000000   0.461880215   0.000000000 ) 
 
     1    1
-  1.39889178  0.00000000    0.13966601 -0.01916244    0.00000000  0.00000000
-  0.13966601  0.01916244    1.23761937 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.26318830  0.00000000
+  1.39920238   0.00000000     0.14140165   0.02268401     0.00000000   0.00000000
+  0.14140165  -0.02268401     1.23592581   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.26632103   0.00000000
     1    2
-  0.00320357  0.10344167    0.17072662 -0.18510603    0.00000000  0.00000000
-  0.17072662 -0.18510603   -0.32805787  0.13257880    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.04969002  0.03610191
+  0.00075563  -0.10246942     0.16824648   0.18171593     0.00000000   0.00000000
+  0.16824648   0.18171593    -0.32415378  -0.13249309     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.04918939  -0.03573818
     2    1
-  0.00320357 -0.10344167    0.17072662  0.18510603    0.00000000  0.00000000
-  0.17072662  0.18510603   -0.32805787 -0.13257880    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.04969002 -0.03610191
+  0.00075563   0.10246942     0.16824648  -0.18171593     0.00000000   0.00000000
+  0.16824648  -0.18171593    -0.32415378   0.13249309     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.04918939   0.03573818
     2    2
-  1.39889178  0.00000000    0.13966601  0.01916244    0.00000000  0.00000000
-  0.13966601 -0.01916244    1.23761937  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.26318830  0.00000000
+  1.39920238   0.00000000     0.14140165  -0.02268401     0.00000000   0.00000000
+  0.14140165   0.02268401     1.23592581   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.26632103   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.600000000  -0.115470054   0.000000000 ) 
+     q = (   -0.400000000  -0.461880215   0.000000000 ) 
 
     1    1
-  1.39889178  0.00000000    0.13966601  0.01916244    0.00000000  0.00000000
-  0.13966601 -0.01916244    1.23761937  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.26318830  0.00000000
+  1.39920238   0.00000000     0.14140165  -0.02268401     0.00000000   0.00000000
+  0.14140165   0.02268401     1.23592581   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.26632103   0.00000000
     1    2
-  0.00320357 -0.10344167    0.17072662  0.18510603    0.00000000  0.00000000
-  0.17072662  0.18510603   -0.32805787 -0.13257880    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.04969002 -0.03610191
+  0.00075563   0.10246942     0.16824648  -0.18171593     0.00000000   0.00000000
+  0.16824648  -0.18171593    -0.32415378   0.13249309     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.04918939   0.03573818
     2    1
-  0.00320357  0.10344167    0.17072662 -0.18510603    0.00000000  0.00000000
-  0.17072662 -0.18510603   -0.32805787  0.13257880    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.04969002  0.03610191
+  0.00075563  -0.10246942     0.16824648   0.18171593     0.00000000   0.00000000
+  0.16824648   0.18171593    -0.32415378  -0.13249309     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.04918939  -0.03573818
     2    2
-  1.39889178  0.00000000    0.13966601 -0.01916244    0.00000000  0.00000000
-  0.13966601  0.01916244    1.23761937 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.26318830  0.00000000
+  1.39920238   0.00000000     0.14140165   0.02268401     0.00000000   0.00000000
+  0.14140165  -0.02268401     1.23592581   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.26632103   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.400000000  -0.461880215   0.000000000 ) 
+     q = (    0.600000000  -0.115470054   0.000000000 ) 
 
     1    1
-  1.39889178  0.00000000   -0.13966601  0.01916244    0.00000000  0.00000000
- -0.13966601 -0.01916244    1.23761937  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.26318830  0.00000000
+  1.39920238   0.00000000    -0.14140165  -0.02268401     0.00000000   0.00000000
+ -0.14140165   0.02268401     1.23592581   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.26632103   0.00000000
     1    2
-  0.00320357  0.10344167   -0.17072662  0.18510603    0.00000000  0.00000000
- -0.17072662  0.18510603   -0.32805787  0.13257880    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.04969002  0.03610191
+  0.00075563  -0.10246942    -0.16824648  -0.18171593     0.00000000   0.00000000
+ -0.16824648  -0.18171593    -0.32415378  -0.13249309     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.04918939  -0.03573818
     2    1
-  0.00320357 -0.10344167   -0.17072662 -0.18510603    0.00000000  0.00000000
- -0.17072662 -0.18510603   -0.32805787 -0.13257880    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.04969002 -0.03610191
+  0.00075563   0.10246942    -0.16824648   0.18171593     0.00000000   0.00000000
+ -0.16824648   0.18171593    -0.32415378   0.13249309     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.04918939   0.03573818
     2    2
-  1.39889178  0.00000000   -0.13966601 -0.01916244    0.00000000  0.00000000
- -0.13966601  0.01916244    1.23761937 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.26318830  0.00000000
+  1.39920238   0.00000000    -0.14140165   0.02268401     0.00000000   0.00000000
+ -0.14140165  -0.02268401     1.23592581   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.26632103   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.200000000  -0.577350269   0.000000000 ) 
+     q = (   -0.600000000   0.115470054   0.000000000 ) 
 
     1    1
-  1.15698316  0.00000000   -0.00000000 -0.01916244    0.00000000  0.00000000
-  0.00000000  0.01916244    1.47952799 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.26318830  0.00000000
+  1.39920238   0.00000000    -0.14140165   0.02268401     0.00000000   0.00000000
+ -0.14140165  -0.02268401     1.23592581   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.26632103   0.00000000
     1    2
-  0.48589350  0.00000000   -0.00000000 -0.09880666    0.00000000  0.00000000
-  0.00000000 -0.09880666   -0.08435151 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.06142025  0.00000000
+  0.00075563   0.10246942    -0.16824648   0.18171593     0.00000000   0.00000000
+ -0.16824648   0.18171593    -0.32415378   0.13249309     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.04918939   0.03573818
     2    1
-  0.48589350  0.00000000   -0.00000000  0.09880666    0.00000000  0.00000000
-  0.00000000  0.09880666   -0.08435151  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.06142025  0.00000000
+  0.00075563  -0.10246942    -0.16824648  -0.18171593     0.00000000   0.00000000
+ -0.16824648  -0.18171593    -0.32415378  -0.13249309     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.04918939  -0.03573818
     2    2
-  1.15698316  0.00000000   -0.00000000  0.01916244    0.00000000  0.00000000
-  0.00000000 -0.01916244    1.47952799  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.26318830  0.00000000
+  1.39920238   0.00000000    -0.14140165  -0.02268401     0.00000000   0.00000000
+ -0.14140165   0.02268401     1.23592581   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.26632103   0.00000000
 
      Diagonalizing the dynamical matrix
 
      q = (    0.200000000   0.577350269   0.000000000 ) 
 
  **************************************************************************
-     freq (    1) =      14.123639 [THz] =     471.113882 [cm-1]
- ( -0.000000 -0.000000  0.000000  0.000000  0.707107 -0.000000 ) 
- ( -0.000000 -0.000000  0.000000 -0.000000 -0.707107  0.000000 ) 
-     freq (    2) =      17.914322 [THz] =     597.557459 [cm-1]
- ( -0.000000 -0.000000  0.000000  0.000000  0.707107 -0.000000 ) 
- ( -0.000000 -0.000000  0.000000 -0.000000  0.707107  0.000000 ) 
-     freq (    3) =      25.395824 [THz] =     847.113507 [cm-1]
- ( -0.000000 -0.698355  0.110907 -0.000000 -0.000000  0.000000 ) 
- (  0.000000  0.698355  0.110907 -0.000000  0.000000  0.000000 ) 
-     freq (    4) =      37.387937 [THz] =    1247.127326 [cm-1]
- (  0.000000 -0.110907 -0.698355 -0.000000 -0.000000  0.000000 ) 
- ( -0.000000  0.110907 -0.698355 -0.000000  0.000000  0.000000 ) 
-     freq (    5) =      38.694727 [THz] =    1290.717171 [cm-1]
- ( -0.000000  0.372726  0.600895 -0.000000  0.000000  0.000000 ) 
- (  0.000000  0.372726 -0.600895 -0.000000  0.000000  0.000000 ) 
-     freq (    6) =      40.903113 [THz] =    1364.380974 [cm-1]
- ( -0.000000  0.600895 -0.372726  0.000000  0.000000  0.000000 ) 
- (  0.000000  0.600895  0.372726  0.000000  0.000000  0.000000 ) 
+     freq (    1) =      14.254337 [THz] =     475.473504 [cm-1]
+ (  0.000000 -0.000000  0.000000 -0.000000  0.707107 -0.000000 ) 
+ (  0.000000  0.000000  0.000000  0.000000 -0.707107  0.000000 ) 
+     freq (    2) =      17.983556 [THz] =     599.866862 [cm-1]
+ (  0.000000 -0.000000  0.000000 -0.000000  0.707107 -0.000000 ) 
+ (  0.000000  0.000000  0.000000  0.000000  0.707107  0.000000 ) 
+     freq (    3) =      25.446015 [THz] =     848.787713 [cm-1]
+ (  0.000000 -0.698273  0.111422  0.000000 -0.000000 -0.000000 ) 
+ ( -0.000000  0.698273  0.111422  0.000000  0.000000  0.000000 ) 
+     freq (    4) =      37.457569 [THz] =    1249.449999 [cm-1]
+ (  0.000000 -0.111422 -0.698273 -0.000001  0.000000  0.000000 ) 
+ ( -0.000000  0.111422 -0.698273 -0.000001  0.000000  0.000000 ) 
+     freq (    5) =      38.713093 [THz] =    1291.329787 [cm-1]
+ (  0.000000 -0.372344 -0.601132 -0.000000 -0.000000  0.000000 ) 
+ (  0.000000 -0.372344  0.601132  0.000000  0.000000  0.000000 ) 
+     freq (    6) =      40.757146 [THz] =    1359.512060 [cm-1]
+ (  0.000000 -0.601132  0.372344  0.000000  0.000000 -0.000000 ) 
+ (  0.000000 -0.601132 -0.372344 -0.000000  0.000000  0.000000 ) 
  **************************************************************************
diff --git a/user_static/data/C/DYN_MAT/dynamical-matrix-14 b/user_static/data/C/DYN_MAT/dynamical-matrix-14
old mode 100644
new mode 100755
index ab8b314..0736424
--- a/user_static/data/C/DYN_MAT/dynamical-matrix-14
+++ b/user_static/data/C/DYN_MAT/dynamical-matrix-14
@@ -1,11 +1,11 @@
 Dynamical matrix file
-                                                                           
-  1    2  0  4.6600075  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
+AiiDA calculation                                                          
+  1    2   0   4.6600075   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 Basis vectors
       1.000000000    0.000000000    0.000000000
      -0.500000000    0.866025404    0.000000000
       0.000000000    0.000000000    8.110399659
-           1  'C   '    10947.3567922507     
+           1  'C   '    10947.3568039781     
     1    1      0.0000000000      0.5773502692      4.0551998718
     2    1      0.0000000000      0.0000000000      4.0551997876
 
@@ -14,148 +14,148 @@ Basis vectors
      q = (    0.300000000   0.519615242   0.000000000 ) 
 
     1    1
-  1.25101537  0.00000000    0.06443464  0.05264282    0.00000000 -0.00000000
-  0.06443464 -0.05264282    1.32541808  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.25783815  0.00000000
+  1.25015315   0.00000000     0.06515309   0.05674820     0.00000000   0.00000000
+  0.06515309  -0.05674820     1.32538546   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.26094082   0.00000000
     1    2
-  0.23167540 -0.12101381    0.06776577  0.13323540    0.00000000 -0.00000000
-  0.06776577  0.13323540   -0.15404157 -0.11791856   -0.00000000 -0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.01605196 -0.04940286
+  0.22762644  -0.12006017     0.06668249   0.12992537     0.00000000   0.00000000
+  0.06668249   0.12992537    -0.15032259  -0.11785664     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.01582821  -0.04871421
     2    1
-  0.23167540  0.12101381    0.06776577 -0.13323540    0.00000000 -0.00000000
-  0.06776577 -0.13323540   -0.15404157  0.11791856    0.00000000 -0.00000000
- -0.00000000  0.00000000   -0.00000000  0.00000000    0.01605196  0.04940286
+  0.22762644   0.12006017     0.06668249  -0.12992537     0.00000000   0.00000000
+  0.06668249  -0.12992537    -0.15032259   0.11785664     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.01582821   0.04871421
     2    2
-  1.25101537 -0.00000000    0.06443464 -0.05264282    0.00000000  0.00000000
-  0.06443464  0.05264282    1.32541808 -0.00000000    0.00000000  0.00000000
- -0.00000000  0.00000000   -0.00000000  0.00000000    0.25783815  0.00000000
+  1.25015315   0.00000000     0.06515309  -0.05674820     0.00000000   0.00000000
+  0.06515309   0.05674820     1.32538546   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.26094082   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.300000000   0.519615242   0.000000000 ) 
+     q = (   -0.300000000  -0.519615242   0.000000000 ) 
 
     1    1
-  1.25101537  0.00000000   -0.06443464 -0.05264282    0.00000000 -0.00000000
- -0.06443464  0.05264282    1.32541808  0.00000000    0.00000000 -0.00000000
-  0.00000000  0.00000000   -0.00000000  0.00000000    0.25783815  0.00000000
+  1.25015315   0.00000000     0.06515309  -0.05674820     0.00000000   0.00000000
+  0.06515309   0.05674820     1.32538546   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.26094082   0.00000000
     1    2
-  0.23167540 -0.12101381   -0.06776577 -0.13323540   -0.00000000  0.00000000
- -0.06776577 -0.13323540   -0.15404157 -0.11791856    0.00000000 -0.00000000
- -0.00000000  0.00000000   -0.00000000  0.00000000    0.01605196 -0.04940286
+  0.22762644   0.12006017     0.06668249  -0.12992537     0.00000000   0.00000000
+  0.06668249  -0.12992537    -0.15032259   0.11785664     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.01582821   0.04871421
     2    1
-  0.23167540  0.12101381   -0.06776577  0.13323540    0.00000000  0.00000000
- -0.06776577  0.13323540   -0.15404157  0.11791856   -0.00000000 -0.00000000
-  0.00000000  0.00000000    0.00000000 -0.00000000    0.01605196  0.04940286
+  0.22762644  -0.12006017     0.06668249   0.12992537     0.00000000   0.00000000
+  0.06668249   0.12992537    -0.15032259  -0.11785664     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.01582821  -0.04871421
     2    2
-  1.25101537 -0.00000000   -0.06443464  0.05264282    0.00000000  0.00000000
- -0.06443464 -0.05264282    1.32541808 -0.00000000    0.00000000  0.00000000
- -0.00000000  0.00000000    0.00000000  0.00000000    0.25783815  0.00000000
+  1.25015315   0.00000000     0.06515309   0.05674820     0.00000000   0.00000000
+  0.06515309  -0.05674820     1.32538546   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.26094082   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.600000000  -0.000000000   0.000000000 ) 
+     q = (    0.300000000  -0.519615242   0.000000000 ) 
 
     1    1
-  1.36261944  0.00000000   -0.00000000 -0.05264282    0.00000000  0.00000000
-  0.00000000  0.05264282    1.21381401  0.00000000    0.00000000  0.00000000
- -0.00000000  0.00000000    0.00000000  0.00000000    0.25783815  0.00000000
+  1.25015315   0.00000000    -0.06515309   0.05674820     0.00000000   0.00000000
+ -0.06515309  -0.05674820     1.32538546   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.26094082   0.00000000
     1    2
- -0.00347732  0.00000000   -0.00000000 -0.21124216    0.00000000  0.00000000
- -0.00000000 -0.21124216   -0.24775103  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.05194524  0.00000000
+  0.22762644   0.12006017    -0.06668249   0.12992537     0.00000000   0.00000000
+ -0.06668249   0.12992537    -0.15032259   0.11785664     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.01582821   0.04871421
     2    1
- -0.00347732 -0.00000000   -0.00000000  0.21124216    0.00000000  0.00000000
- -0.00000000  0.21124216   -0.24775103 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000 -0.00000000   -0.05194524 -0.00000000
+  0.22762644  -0.12006017    -0.06668249  -0.12992537     0.00000000   0.00000000
+ -0.06668249  -0.12992537    -0.15032259  -0.11785664     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.01582821  -0.04871421
     2    2
-  1.36261944  0.00000000   -0.00000000  0.05264282    0.00000000  0.00000000
-  0.00000000 -0.05264282    1.21381401 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000   -0.00000000  0.00000000    0.25783815  0.00000000
+  1.25015315   0.00000000    -0.06515309  -0.05674820     0.00000000   0.00000000
+ -0.06515309   0.05674820     1.32538546   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.26094082   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.600000000   0.000000000   0.000000000 ) 
+     q = (    0.600000000   0.000000000   0.000000000 ) 
 
     1    1
-  1.36261944  0.00000000   -0.00000000  0.05264282    0.00000000  0.00000000
-  0.00000000 -0.05264282    1.21381401 -0.00000000    0.00000000 -0.00000000
- -0.00000000  0.00000000    0.00000000  0.00000000    0.25783815  0.00000000
+  1.36300161   0.00000000     0.00000000  -0.05674820     0.00000000   0.00000000
+  0.00000000   0.05674820     1.21253700   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.26094082   0.00000000
     1    2
- -0.00347732 -0.00000000   -0.00000000  0.21124216   -0.00000000  0.00000000
- -0.00000000  0.21124216   -0.24775103 -0.00000000   -0.00000000  0.00000000
- -0.00000000  0.00000000   -0.00000000  0.00000000   -0.05194524 -0.00000000
+ -0.00619191   0.00000000     0.00000000  -0.20713593     0.00000000   0.00000000
+ -0.00000000  -0.20713593    -0.24396863  -0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.05122115   0.00000000
     2    1
- -0.00347732  0.00000000   -0.00000000 -0.21124216    0.00000000  0.00000000
- -0.00000000 -0.21124216   -0.24775103  0.00000000   -0.00000000 -0.00000000
-  0.00000000  0.00000000   -0.00000000  0.00000000   -0.05194524  0.00000000
+ -0.00619191   0.00000000     0.00000000   0.20713593     0.00000000   0.00000000
+ -0.00000000   0.20713593    -0.24396863   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.05122115   0.00000000
     2    2
-  1.36261944  0.00000000   -0.00000000 -0.05264282    0.00000000  0.00000000
-  0.00000000  0.05264282    1.21381401  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000   -0.00000000  0.00000000    0.25783815  0.00000000
+  1.36300161   0.00000000     0.00000000   0.05674820     0.00000000   0.00000000
+  0.00000000  -0.05674820     1.21253700   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.26094082   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.300000000  -0.519615242   0.000000000 ) 
+     q = (   -0.600000000   0.000000000   0.000000000 ) 
 
     1    1
-  1.25101537 -0.00000000   -0.06443464  0.05264282    0.00000000  0.00000000
- -0.06443464 -0.05264282    1.32541808 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.25783815  0.00000000
+  1.36300161   0.00000000     0.00000000   0.05674820     0.00000000   0.00000000
+  0.00000000  -0.05674820     1.21253700   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.26094082   0.00000000
     1    2
-  0.23167540  0.12101381   -0.06776577  0.13323540    0.00000000  0.00000000
- -0.06776577  0.13323540   -0.15404157  0.11791856    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.01605196  0.04940286
+ -0.00619191   0.00000000     0.00000000   0.20713593     0.00000000   0.00000000
+ -0.00000000   0.20713593    -0.24396863   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.05122115   0.00000000
     2    1
-  0.23167540 -0.12101381   -0.06776577 -0.13323540    0.00000000  0.00000000
- -0.06776577 -0.13323540   -0.15404157 -0.11791856    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.01605196 -0.04940286
+ -0.00619191   0.00000000     0.00000000  -0.20713593     0.00000000   0.00000000
+ -0.00000000  -0.20713593    -0.24396863  -0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.05122115   0.00000000
     2    2
-  1.25101537  0.00000000   -0.06443464 -0.05264282    0.00000000  0.00000000
- -0.06443464  0.05264282    1.32541808  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.25783815  0.00000000
+  1.36300161   0.00000000     0.00000000  -0.05674820     0.00000000   0.00000000
+  0.00000000   0.05674820     1.21253700   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.26094082   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.300000000  -0.519615242   0.000000000 ) 
+     q = (   -0.300000000   0.519615242   0.000000000 ) 
 
     1    1
-  1.25101537 -0.00000000    0.06443464 -0.05264282    0.00000000  0.00000000
-  0.06443464  0.05264282    1.32541808 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.25783815  0.00000000
+  1.25015315   0.00000000    -0.06515309  -0.05674820     0.00000000   0.00000000
+ -0.06515309   0.05674820     1.32538546   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.26094082   0.00000000
     1    2
-  0.23167540  0.12101381    0.06776577 -0.13323540    0.00000000  0.00000000
-  0.06776577 -0.13323540   -0.15404157  0.11791856    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000 -0.00000000    0.01605196  0.04940286
+  0.22762644  -0.12006017    -0.06668249  -0.12992537     0.00000000   0.00000000
+ -0.06668249  -0.12992537    -0.15032259  -0.11785664     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.01582821  -0.04871421
     2    1
-  0.23167540 -0.12101381    0.06776577  0.13323540    0.00000000  0.00000000
-  0.06776577  0.13323540   -0.15404157 -0.11791856    0.00000000  0.00000000
-  0.00000000  0.00000000   -0.00000000  0.00000000    0.01605196 -0.04940286
+  0.22762644   0.12006017    -0.06668249   0.12992537     0.00000000   0.00000000
+ -0.06668249   0.12992537    -0.15032259   0.11785664     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.01582821   0.04871421
     2    2
-  1.25101537  0.00000000    0.06443464  0.05264282    0.00000000  0.00000000
-  0.06443464 -0.05264282    1.32541808  0.00000000    0.00000000 -0.00000000
- -0.00000000  0.00000000   -0.00000000  0.00000000    0.25783815  0.00000000
+  1.25015315   0.00000000    -0.06515309   0.05674820     0.00000000   0.00000000
+ -0.06515309  -0.05674820     1.32538546   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.26094082   0.00000000
 
      Diagonalizing the dynamical matrix
 
      q = (    0.300000000   0.519615242   0.000000000 ) 
 
  **************************************************************************
-     freq (    1) =      14.267277 [THz] =     475.905144 [cm-1]
- ( -0.000000 -0.000000  0.000000  0.000000  0.218508 -0.672499 ) 
- ( -0.000000  0.000000  0.000000 -0.000000 -0.707107  0.000000 ) 
-     freq (    2) =      17.500460 [THz] =     583.752508 [cm-1]
- ( -0.000000 -0.000000  0.000000  0.000000  0.218508 -0.672499 ) 
- ( -0.000000  0.000000  0.000000 -0.000000  0.707107  0.000000 ) 
-     freq (    3) =      28.731121 [THz] =     958.367054 [cm-1]
- (  0.172349  0.543878 -0.402141 -0.113029  0.000000 -0.000000 ) 
- (  0.217475 -0.527458 -0.410222  0.078810  0.000000  0.000000 ) 
-     freq (    4) =      35.065228 [THz] =    1169.650116 [cm-1]
- ( -0.269792  0.372563  0.334070  0.420484 -0.000000  0.000000 ) 
- (  0.038075 -0.458411  0.527393 -0.101321  0.000000  0.000000 ) 
-     freq (    5) =      38.473406 [THz] =    1283.334689 [cm-1]
- ( -0.220325  0.354894  0.240083  0.517559  0.000000 -0.000000 ) 
- ( -0.159228  0.386186 -0.560286  0.107641  0.000000  0.000000 ) 
-     freq (    6) =      39.485573 [THz] =    1317.096960 [cm-1]
- ( -0.198221 -0.499117  0.457438 -0.048379  0.000000 -0.000000 ) 
- (  0.044453 -0.535195 -0.451729  0.086785  0.000000  0.000000 ) 
+     freq (    1) =      14.399254 [THz] =     480.307401 [cm-1]
+ (  0.000000  0.000000 -0.000000 -0.000000  0.218508 -0.672499 ) 
+ (  0.000000 -0.000000 -0.000000  0.000000 -0.707107  0.000000 ) 
+     freq (    2) =      17.567517 [THz] =     585.989306 [cm-1]
+ (  0.000000  0.000000 -0.000000 -0.000000  0.218508 -0.672499 ) 
+ (  0.000000 -0.000000 -0.000000  0.000000  0.707107  0.000000 ) 
+     freq (    3) =      28.776216 [THz] =     959.871249 [cm-1]
+ (  0.105547  0.560748 -0.385397 -0.160906 -0.000000  0.000000 ) 
+ (  0.279733 -0.497320 -0.416639  0.028869  0.000000  0.000000 ) 
+     freq (    4) =      35.129068 [THz] =    1171.779583 [cm-1]
+ ( -0.311623  0.336990  0.278830  0.459981  0.000000 -0.000000 ) 
+ (  0.095842 -0.448872  0.536606 -0.037182  0.000000  0.000000 ) 
+     freq (    5) =      38.511664 [THz] =    1284.610827 [cm-1]
+ ( -0.261309  0.325790  0.175822  0.542830 -0.000000  0.000000 ) 
+ ( -0.204747  0.364006 -0.569230  0.039443  0.000000  0.000000 ) 
+     freq (    6) =      39.336007 [THz] =    1312.107950 [cm-1]
+ ( -0.136384 -0.520315  0.458866  0.010642 -0.000000  0.000000 ) 
+ (  0.112318 -0.526036 -0.457892  0.031728  0.000000  0.000000 ) 
  **************************************************************************
diff --git a/user_static/data/C/DYN_MAT/dynamical-matrix-2 b/user_static/data/C/DYN_MAT/dynamical-matrix-2
old mode 100644
new mode 100755
index 72a3b10..ec38620
--- a/user_static/data/C/DYN_MAT/dynamical-matrix-2
+++ b/user_static/data/C/DYN_MAT/dynamical-matrix-2
@@ -1,11 +1,11 @@
 Dynamical matrix file
-                                                                           
-  1    2  0  4.6600075  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
+AiiDA calculation                                                          
+  1    2   0   4.6600075   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 Basis vectors
       1.000000000    0.000000000    0.000000000
      -0.500000000    0.866025404    0.000000000
       0.000000000    0.000000000    8.110399659
-           1  'C   '    10947.3567922507     
+           1  'C   '    10947.3568039781     
     1    1      0.0000000000      0.5773502692      4.0551998718
     2    1      0.0000000000      0.0000000000      4.0551997876
 
@@ -14,148 +14,148 @@ Basis vectors
      q = (    0.000000000   0.115470054   0.000000000 ) 
 
     1    1
-  1.10208656  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    1.20812018  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.34145856  0.00000000
+  1.09974400   0.00000000     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     1.20657725   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.34376612   0.00000000
     1    2
- -0.93579582 -0.50160162   -0.00000000 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000   -1.04280556 -0.37082700    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.31367361 -0.13959338
+ -0.93219272  -0.49813752     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000    -1.03803729  -0.37059061     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.31151879  -0.13863104
     2    1
- -0.93579582  0.50160162   -0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000   -1.04280556  0.37082700    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.31367361  0.13959338
+ -0.93219272   0.49813752     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000    -1.03803729   0.37059061     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.31151879   0.13863104
     2    2
-  1.10208656  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    1.20812018  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.34145856  0.00000000
+  1.09974400   0.00000000     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     1.20657725   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.34376612   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.100000000   0.057735027   0.000000000 ) 
+     q = (    0.000000000  -0.115470054   0.000000000 ) 
 
     1    1
-  1.18161177  0.00000000   -0.04591390  0.00000000    0.00000000  0.00000000
- -0.04591390  0.00000000    1.12859497  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.34145856  0.00000000
+  1.09974400   0.00000000     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     1.20657725   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.34376612   0.00000000
     1    2
- -1.05918773 -0.27076597    0.00420252  0.07304822    0.00000000  0.00000000
-  0.00420252  0.07304822   -1.05433508 -0.18641715    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.33581821 -0.07143931
+ -0.93219272   0.49813752     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000    -1.03803729   0.37059061     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.31151879   0.13863104
     2    1
- -1.05918773  0.27076597    0.00420252 -0.07304822    0.00000000  0.00000000
-  0.00420252 -0.07304822   -1.05433508  0.18641715    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.33581821  0.07143931
+ -0.93219272  -0.49813752     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000    -1.03803729  -0.37059061     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.31151879  -0.13863104
     2    2
-  1.18161177  0.00000000   -0.04591390  0.00000000    0.00000000  0.00000000
- -0.04591390  0.00000000    1.12859497  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.34145856  0.00000000
+  1.09974400   0.00000000     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     1.20657725   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.34376612   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.100000000   0.057735027   0.000000000 ) 
+     q = (   -0.100000000  -0.057735027   0.000000000 ) 
 
     1    1
-  1.18161177  0.00000000    0.04591390  0.00000000    0.00000000  0.00000000
-  0.04591390  0.00000000    1.12859497  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.34145856  0.00000000
+  1.17986894   0.00000000     0.04626016   0.00000000     0.00000000   0.00000000
+  0.04626016   0.00000000     1.12645231   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.34376612   0.00000000
     1    2
- -1.05918773 -0.27076597   -0.00420252 -0.07304822    0.00000000  0.00000000
- -0.00420252 -0.07304822   -1.05433508 -0.18641715    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.33581821 -0.07143931
+ -1.05495254   0.26897854    -0.00461585   0.07162095     0.00000000   0.00000000
+ -0.00461585   0.07162095    -1.04962261   0.18627779     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.33350927   0.07095129
     2    1
- -1.05918773  0.27076597   -0.00420252  0.07304822    0.00000000  0.00000000
- -0.00420252  0.07304822   -1.05433508  0.18641715    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.33581821  0.07143931
+ -1.05495254  -0.26897854    -0.00461585  -0.07162095     0.00000000   0.00000000
+ -0.00461585  -0.07162095    -1.04962261  -0.18627779     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.33350927  -0.07095129
     2    2
-  1.18161177  0.00000000    0.04591390  0.00000000    0.00000000  0.00000000
-  0.04591390  0.00000000    1.12859497  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.34145856  0.00000000
+  1.17986894   0.00000000     0.04626016   0.00000000     0.00000000   0.00000000
+  0.04626016   0.00000000     1.12645231   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.34376612   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.100000000  -0.057735027   0.000000000 ) 
+     q = (    0.100000000  -0.057735027   0.000000000 ) 
 
     1    1
-  1.18161177  0.00000000    0.04591390  0.00000000    0.00000000  0.00000000
-  0.04591390  0.00000000    1.12859497  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.34145856  0.00000000
+  1.17986894   0.00000000    -0.04626016   0.00000000     0.00000000   0.00000000
+ -0.04626016   0.00000000     1.12645231   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.34376612   0.00000000
     1    2
- -1.05918773  0.27076597   -0.00420252  0.07304822    0.00000000  0.00000000
- -0.00420252  0.07304822   -1.05433508  0.18641715    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.33581821  0.07143931
+ -1.05495254   0.26897854     0.00461585  -0.07162095     0.00000000   0.00000000
+  0.00461585  -0.07162095    -1.04962261   0.18627779     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.33350927   0.07095129
     2    1
- -1.05918773 -0.27076597   -0.00420252 -0.07304822    0.00000000  0.00000000
- -0.00420252 -0.07304822   -1.05433508 -0.18641715    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.33581821 -0.07143931
+ -1.05495254  -0.26897854     0.00461585   0.07162095     0.00000000   0.00000000
+  0.00461585   0.07162095    -1.04962261  -0.18627779     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.33350927  -0.07095129
     2    2
-  1.18161177  0.00000000    0.04591390  0.00000000    0.00000000  0.00000000
-  0.04591390  0.00000000    1.12859497  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.34145856  0.00000000
+  1.17986894   0.00000000    -0.04626016   0.00000000     0.00000000   0.00000000
+ -0.04626016   0.00000000     1.12645231   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.34376612   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.100000000  -0.057735027   0.000000000 ) 
+     q = (   -0.100000000   0.057735027   0.000000000 ) 
 
     1    1
-  1.18161177  0.00000000   -0.04591390  0.00000000    0.00000000  0.00000000
- -0.04591390  0.00000000    1.12859497  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.34145856  0.00000000
+  1.17986894   0.00000000    -0.04626016   0.00000000     0.00000000   0.00000000
+ -0.04626016   0.00000000     1.12645231   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.34376612   0.00000000
     1    2
- -1.05918773  0.27076597    0.00420252 -0.07304822    0.00000000  0.00000000
-  0.00420252 -0.07304822   -1.05433508  0.18641715    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.33581821  0.07143931
+ -1.05495254  -0.26897854     0.00461585   0.07162095     0.00000000   0.00000000
+  0.00461585   0.07162095    -1.04962261  -0.18627779     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.33350927  -0.07095129
     2    1
- -1.05918773 -0.27076597    0.00420252  0.07304822    0.00000000  0.00000000
-  0.00420252  0.07304822   -1.05433508 -0.18641715    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.33581821 -0.07143931
+ -1.05495254   0.26897854     0.00461585  -0.07162095     0.00000000   0.00000000
+  0.00461585  -0.07162095    -1.04962261   0.18627779     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.33350927   0.07095129
     2    2
-  1.18161177  0.00000000   -0.04591390  0.00000000    0.00000000  0.00000000
- -0.04591390  0.00000000    1.12859497  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.34145856  0.00000000
+  1.17986894   0.00000000    -0.04626016   0.00000000     0.00000000   0.00000000
+ -0.04626016   0.00000000     1.12645231   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.34376612   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.000000000  -0.115470054   0.000000000 ) 
+     q = (    0.100000000   0.057735027   0.000000000 ) 
 
     1    1
-  1.10208656  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    1.20812018  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.34145856  0.00000000
+  1.17986894   0.00000000     0.04626016   0.00000000     0.00000000   0.00000000
+  0.04626016   0.00000000     1.12645231   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.34376612   0.00000000
     1    2
- -0.93579582  0.50160162   -0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000   -1.04280556  0.37082700    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.31367361  0.13959338
+ -1.05495254  -0.26897854    -0.00461585  -0.07162095     0.00000000   0.00000000
+ -0.00461585  -0.07162095    -1.04962261  -0.18627779     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.33350927  -0.07095129
     2    1
- -0.93579582 -0.50160162   -0.00000000 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000   -1.04280556 -0.37082700    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.31367361 -0.13959338
+ -1.05495254   0.26897854    -0.00461585   0.07162095     0.00000000   0.00000000
+ -0.00461585   0.07162095    -1.04962261   0.18627779     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.33350927   0.07095129
     2    2
-  1.10208656  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    1.20812018  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.34145856  0.00000000
+  1.17986894   0.00000000     0.04626016   0.00000000     0.00000000   0.00000000
+  0.04626016   0.00000000     1.12645231   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.34376612   0.00000000
 
      Diagonalizing the dynamical matrix
 
      q = (    0.000000000   0.115470054   0.000000000 ) 
 
  **************************************************************************
-     freq (    1) =      -1.361251 [THz] =     -45.406444 [cm-1]
- (  0.000000 -0.000000  0.000000 -0.000000 -0.646022 -0.287498 ) 
- (  0.000000 -0.000000  0.000000 -0.000000 -0.707107  0.000000 ) 
-     freq (    2) =       6.314767 [THz] =     210.637947 [cm-1]
- (  0.695413 -0.128067  0.000000 -0.000000  0.000000  0.000000 ) 
- (  0.552413 -0.441407  0.000000 -0.000000  0.000000  0.000000 ) 
-     freq (    3) =      10.009604 [THz] =     333.884464 [cm-1]
- ( -0.000000  0.000000  0.695001 -0.130282  0.000000  0.000000 ) 
- ( -0.000000  0.000000  0.611179 -0.355613  0.000000  0.000000 ) 
-     freq (    4) =      26.019536 [THz] =     867.918304 [cm-1]
- ( -0.000000  0.000000  0.000000 -0.000000  0.646022  0.287498 ) 
- ( -0.000000  0.000000  0.000000 -0.000000 -0.707107  0.000000 ) 
-     freq (    5) =      46.252250 [THz] =    1542.808977 [cm-1]
- (  0.659367  0.255412 -0.000000  0.000000  0.000000  0.000000 ) 
- ( -0.701810  0.086391  0.000000 -0.000000 -0.000000  0.000000 ) 
-     freq (    6) =      47.839462 [THz] =    1595.752676 [cm-1]
- ( -0.000000 -0.000000 -0.695001  0.130282  0.000000  0.000000 ) 
- (  0.000000 -0.000000  0.611179 -0.355613 -0.000000  0.000000 ) 
+     freq (    1) =       1.661778 [THz] =      55.430938 [cm-1]
+ (  0.000000  0.000000  0.000000  0.000000 -0.646025 -0.287492 ) 
+ (  0.000000  0.000000  0.000000 -0.000000 -0.707107  0.000000 ) 
+     freq (    2) =       6.505153 [THz] =     216.988542 [cm-1]
+ ( -0.586749 -0.394621 -0.000000 -0.000000 -0.000000 -0.000000 ) 
+ ( -0.703482 -0.071509 -0.000000  0.000000 -0.000000  0.000000 ) 
+     freq (    3) =      10.158045 [THz] =     338.835911 [cm-1]
+ (  0.000000  0.000000 -0.697011 -0.119061 -0.000000 -0.000000 ) 
+ (  0.000000  0.000000 -0.696463  0.122224 -0.000000  0.000000 ) 
+     freq (    4) =      26.018541 [THz] =     867.885106 [cm-1]
+ ( -0.000000 -0.000000  0.000000  0.000000  0.646025  0.287492 ) 
+ ( -0.000000 -0.000000  0.000000 -0.000000 -0.707107  0.000000 ) 
+     freq (    5) =      46.175729 [THz] =    1540.256513 [cm-1]
+ (  0.625997  0.328828  0.000000  0.000000 -0.000000 -0.000000 ) 
+ ( -0.707089  0.005016 -0.000000  0.000000  0.000000  0.000000 ) 
+     freq (    6) =      47.776245 [THz] =    1593.643992 [cm-1]
+ ( -0.000000 -0.000000  0.697011  0.119061 -0.000000 -0.000000 ) 
+ (  0.000000 -0.000000 -0.696463  0.122224  0.000000  0.000000 ) 
  **************************************************************************
diff --git a/user_static/data/C/DYN_MAT/dynamical-matrix-3 b/user_static/data/C/DYN_MAT/dynamical-matrix-3
old mode 100644
new mode 100755
index 5e9ca62..1691fdd
--- a/user_static/data/C/DYN_MAT/dynamical-matrix-3
+++ b/user_static/data/C/DYN_MAT/dynamical-matrix-3
@@ -1,11 +1,11 @@
 Dynamical matrix file
-                                                                           
-  1    2  0  4.6600075  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
+AiiDA calculation                                                          
+  1    2   0   4.6600075   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 Basis vectors
       1.000000000    0.000000000    0.000000000
      -0.500000000    0.866025404    0.000000000
       0.000000000    0.000000000    8.110399659
-           1  'C   '    10947.3567922507     
+           1  'C   '    10947.3568039781     
     1    1      0.0000000000      0.5773502692      4.0551998718
     2    1      0.0000000000      0.0000000000      4.0551997876
 
@@ -14,148 +14,148 @@ Basis vectors
      q = (    0.000000000   0.230940108   0.000000000 ) 
 
     1    1
-  1.08816790  0.00000000   -0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    1.35608636  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.32666843  0.00000000
+  1.08525086   0.00000000     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     1.35597464   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.32920128   0.00000000
     1    2
- -0.48331296 -0.81726315    0.00000000 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000   -0.77198184 -0.60007681    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.21426049 -0.23547088
+ -0.48249026  -0.81168386     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000    -0.76717083  -0.59948301     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.21294548  -0.23395255
     2    1
- -0.48331296  0.81726315    0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000   -0.77198184  0.60007681    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.21426049  0.23547088
+ -0.48249026   0.81168386     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000    -0.76717083   0.59948301     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.21294548   0.23395255
     2    2
-  1.08816790  0.00000000   -0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    1.35608636  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.32666843  0.00000000
+  1.08525086   0.00000000     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     1.35597464   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.32920128   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.200000000   0.115470054   0.000000000 ) 
+     q = (    0.000000000  -0.230940108   0.000000000 ) 
 
     1    1
-  1.28910675  0.00000000   -0.11601209  0.00000000    0.00000000  0.00000000
- -0.11601209  0.00000000    1.15514752  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.32666843  0.00000000
+  1.08525086   0.00000000     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     1.35597464   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.32920128   0.00000000
     1    2
- -0.83860069 -0.46335076   -0.05081530  0.14794082    0.00000000  0.00000000
- -0.05081530  0.14794082   -0.89727714 -0.29252341    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.29015625 -0.13100933
+ -0.48249026   0.81168386     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000    -0.76717083   0.59948301     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.21294548   0.23395255
     2    1
- -0.83860069  0.46335076   -0.05081530 -0.14794082    0.00000000  0.00000000
- -0.05081530 -0.14794082   -0.89727714  0.29252341    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.29015625  0.13100933
+ -0.48249026  -0.81168386     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000    -0.76717083  -0.59948301     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.21294548  -0.23395255
     2    2
-  1.28910675  0.00000000   -0.11601209  0.00000000    0.00000000  0.00000000
- -0.11601209  0.00000000    1.15514752  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.32666843  0.00000000
+  1.08525086   0.00000000     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     1.35597464   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.32920128   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.200000000   0.115470054   0.000000000 ) 
+     q = (   -0.200000000  -0.115470054   0.000000000 ) 
 
     1    1
-  1.28910675  0.00000000    0.11601209  0.00000000    0.00000000  0.00000000
-  0.11601209  0.00000000    1.15514752  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.32666843  0.00000000
+  1.28829370   0.00000000     0.11722683   0.00000000     0.00000000   0.00000000
+  0.11722683   0.00000000     1.15293181   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.32920128   0.00000000
     1    2
- -0.83860069 -0.46335076    0.05081530 -0.14794082    0.00000000  0.00000000
-  0.05081530 -0.14794082   -0.89727714 -0.29252341    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.29015625 -0.13100933
+ -0.83567201   0.46029214     0.04929584   0.14563126     0.00000000   0.00000000
+  0.04929584   0.14563126    -0.89259395   0.29213165     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.28830586   0.13022787
     2    1
- -0.83860069  0.46335076    0.05081530  0.14794082    0.00000000  0.00000000
-  0.05081530  0.14794082   -0.89727714  0.29252341    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.29015625  0.13100933
+ -0.83567201  -0.46029214     0.04929584  -0.14563126     0.00000000   0.00000000
+  0.04929584  -0.14563126    -0.89259395  -0.29213165     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.28830586  -0.13022787
     2    2
-  1.28910675  0.00000000    0.11601209  0.00000000    0.00000000  0.00000000
-  0.11601209  0.00000000    1.15514752  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.32666843  0.00000000
+  1.28829370   0.00000000     0.11722683   0.00000000     0.00000000   0.00000000
+  0.11722683   0.00000000     1.15293181   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.32920128   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.200000000  -0.115470054   0.000000000 ) 
+     q = (    0.200000000  -0.115470054   0.000000000 ) 
 
     1    1
-  1.28910675  0.00000000    0.11601209  0.00000000    0.00000000  0.00000000
-  0.11601209  0.00000000    1.15514752  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.32666843  0.00000000
+  1.28829370   0.00000000    -0.11722683   0.00000000     0.00000000   0.00000000
+ -0.11722683   0.00000000     1.15293181   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.32920128   0.00000000
     1    2
- -0.83860069  0.46335076    0.05081530  0.14794082    0.00000000  0.00000000
-  0.05081530  0.14794082   -0.89727714  0.29252341    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.29015625  0.13100933
+ -0.83567201   0.46029214    -0.04929584  -0.14563126     0.00000000   0.00000000
+ -0.04929584  -0.14563126    -0.89259395   0.29213165     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.28830586   0.13022787
     2    1
- -0.83860069 -0.46335076    0.05081530 -0.14794082    0.00000000  0.00000000
-  0.05081530 -0.14794082   -0.89727714 -0.29252341    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.29015625 -0.13100933
+ -0.83567201  -0.46029214    -0.04929584   0.14563126     0.00000000   0.00000000
+ -0.04929584   0.14563126    -0.89259395  -0.29213165     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.28830586  -0.13022787
     2    2
-  1.28910675  0.00000000    0.11601209  0.00000000    0.00000000  0.00000000
-  0.11601209  0.00000000    1.15514752  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.32666843  0.00000000
+  1.28829370   0.00000000    -0.11722683   0.00000000     0.00000000   0.00000000
+ -0.11722683   0.00000000     1.15293181   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.32920128   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.200000000  -0.115470054   0.000000000 ) 
+     q = (   -0.200000000   0.115470054   0.000000000 ) 
 
     1    1
-  1.28910675  0.00000000   -0.11601209  0.00000000    0.00000000  0.00000000
- -0.11601209  0.00000000    1.15514752  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.32666843  0.00000000
+  1.28829370   0.00000000    -0.11722683   0.00000000     0.00000000   0.00000000
+ -0.11722683   0.00000000     1.15293181   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.32920128   0.00000000
     1    2
- -0.83860069  0.46335076   -0.05081530 -0.14794082    0.00000000  0.00000000
- -0.05081530 -0.14794082   -0.89727714  0.29252341    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.29015625  0.13100933
+ -0.83567201  -0.46029214    -0.04929584   0.14563126     0.00000000   0.00000000
+ -0.04929584   0.14563126    -0.89259395  -0.29213165     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.28830586  -0.13022787
     2    1
- -0.83860069 -0.46335076   -0.05081530  0.14794082    0.00000000  0.00000000
- -0.05081530  0.14794082   -0.89727714 -0.29252341    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.29015625 -0.13100933
+ -0.83567201   0.46029214    -0.04929584  -0.14563126     0.00000000   0.00000000
+ -0.04929584  -0.14563126    -0.89259395   0.29213165     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.28830586   0.13022787
     2    2
-  1.28910675  0.00000000   -0.11601209  0.00000000    0.00000000  0.00000000
- -0.11601209  0.00000000    1.15514752  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.32666843  0.00000000
+  1.28829370   0.00000000    -0.11722683   0.00000000     0.00000000   0.00000000
+ -0.11722683   0.00000000     1.15293181   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.32920128   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.000000000  -0.230940108   0.000000000 ) 
+     q = (    0.200000000   0.115470054   0.000000000 ) 
 
     1    1
-  1.08816790  0.00000000   -0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    1.35608636  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.32666843  0.00000000
+  1.28829370   0.00000000     0.11722683   0.00000000     0.00000000   0.00000000
+  0.11722683   0.00000000     1.15293181   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.32920128   0.00000000
     1    2
- -0.48331296  0.81726315    0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000   -0.77198184  0.60007681    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.21426049  0.23547088
+ -0.83567201  -0.46029214     0.04929584  -0.14563126     0.00000000   0.00000000
+  0.04929584  -0.14563126    -0.89259395  -0.29213165     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.28830586  -0.13022787
     2    1
- -0.48331296 -0.81726315    0.00000000 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000   -0.77198184 -0.60007681    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.21426049 -0.23547088
+ -0.83567201   0.46029214     0.04929584   0.14563126     0.00000000   0.00000000
+  0.04929584   0.14563126    -0.89259395   0.29213165     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.28830586   0.13022787
     2    2
-  1.08816790  0.00000000   -0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    1.35608636  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.32666843  0.00000000
+  1.28829370   0.00000000     0.11722683   0.00000000     0.00000000   0.00000000
+  0.11722683   0.00000000     1.15293181   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.32920128   0.00000000
 
      Diagonalizing the dynamical matrix
 
      q = (    0.000000000   0.230940108   0.000000000 ) 
 
  **************************************************************************
-     freq (    1) =       2.865752 [THz] =      95.591208 [cm-1]
- (  0.000000  0.000000  0.000000  0.000000 -0.475890 -0.523000 ) 
- (  0.000000  0.000000  0.000000 -0.000000 -0.707107  0.000000 ) 
-     freq (    2) =      11.709576 [THz] =     390.589418 [cm-1]
- (  0.432666 -0.559286  0.000000  0.000000  0.000000  0.000000 ) 
- ( -0.261165 -0.657110  0.000000  0.000000  0.000000  0.000000 ) 
-     freq (    3) =      19.339439 [THz] =     645.094233 [cm-1]
- (  0.000000 -0.000000 -0.190225 -0.681039 -0.000000 -0.000000 ) 
- ( -0.000000 -0.000000 -0.568152 -0.420956  0.000000  0.000000 ) 
-     freq (    4) =      25.252848 [THz] =     842.344328 [cm-1]
- (  0.000000  0.000000  0.000000  0.000000 -0.475890 -0.523000 ) 
- (  0.000000  0.000000  0.000000 -0.000000  0.707107  0.000000 ) 
-     freq (    5) =      44.883309 [THz] =    1497.146042 [cm-1]
- (  0.667926 -0.232111 -0.000000 -0.000000  0.000000  0.000000 ) 
- ( -0.140205  0.693068  0.000000  0.000000  0.000000  0.000000 ) 
-     freq (    6) =      48.035037 [THz] =    1602.276350 [cm-1]
- ( -0.000000  0.000000 -0.190225 -0.681039  0.000000  0.000000 ) 
- (  0.000000 -0.000000  0.568152  0.420956  0.000000  0.000000 ) 
+     freq (    1) =       3.563966 [THz] =     118.881096 [cm-1]
+ (  0.000000  0.000000 -0.000000  0.000000 -0.475971 -0.522926 ) 
+ (  0.000000  0.000000  0.000000  0.000000 -0.707107  0.000000 ) 
+     freq (    2) =      11.806343 [THz] =     393.817215 [cm-1]
+ (  0.607827 -0.361312 -0.000000  0.000000 -0.000000  0.000000 ) 
+ (  0.000000 -0.707107  0.000000  0.000000  0.000000  0.000000 ) 
+     freq (    3) =      19.442631 [THz] =     648.536347 [cm-1]
+ ( -0.000000  0.000000 -0.228333  0.669227 -0.000000  0.000000 ) 
+ (  0.000000  0.000000  0.232144  0.667914  0.000000  0.000000 ) 
+     freq (    4) =      25.263119 [THz] =     842.686938 [cm-1]
+ (  0.000000  0.000000 -0.000000  0.000000 -0.475971 -0.522926 ) 
+ (  0.000000  0.000000  0.000000  0.000000  0.707107  0.000000 ) 
+     freq (    5) =      44.793616 [THz] =    1494.154200 [cm-1]
+ (  0.607827 -0.361312  0.000000 -0.000000 -0.000000 -0.000000 ) 
+ (  0.000000  0.707107 -0.000000  0.000000  0.000000  0.000000 ) 
+     freq (    6) =      47.991060 [THz] =    1600.809447 [cm-1]
+ (  0.000000 -0.000000 -0.612557  0.353233  0.000000  0.000000 ) 
+ (  0.000000  0.000000  0.265175 -0.655502  0.000000  0.000000 ) 
  **************************************************************************
diff --git a/user_static/data/C/DYN_MAT/dynamical-matrix-4 b/user_static/data/C/DYN_MAT/dynamical-matrix-4
old mode 100644
new mode 100755
index c1612f8..6c383b3
--- a/user_static/data/C/DYN_MAT/dynamical-matrix-4
+++ b/user_static/data/C/DYN_MAT/dynamical-matrix-4
@@ -1,11 +1,11 @@
 Dynamical matrix file
-                                                                           
-  1    2  0  4.6600075  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
+AiiDA calculation                                                          
+  1    2   0   4.6600075   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 Basis vectors
       1.000000000    0.000000000    0.000000000
      -0.500000000    0.866025404    0.000000000
       0.000000000    0.000000000    8.110399659
-           1  'C   '    10947.3567922507     
+           1  'C   '    10947.3568039781     
     1    1      0.0000000000      0.5773502692      4.0551998718
     2    1      0.0000000000      0.0000000000      4.0551997876
 
@@ -14,148 +14,148 @@ Basis vectors
      q = (    0.000000000   0.346410162   0.000000000 ) 
 
     1    1
-  1.07516213  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    1.49041209  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.30653015  0.00000000
+  1.07156629   0.00000000     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     1.49190758   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.30935974   0.00000000
     1    2
-  0.07860276 -0.82403227    0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000   -0.41296503 -0.58960528    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.08216548 -0.25070279
+  0.07595303  -0.81849087     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000    -0.40845508  -0.58878081     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.08179708  -0.24918590
     2    1
-  0.07860276  0.82403227    0.00000000 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000   -0.41296503  0.58960528    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.08216548  0.25070279
+  0.07595303   0.81849087     0.00000000  -0.00000000     0.00000000   0.00000000
+  0.00000000  -0.00000000    -0.40845508   0.58878081     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.08179708   0.24918590
     2    2
-  1.07516213  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    1.49041209  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.30653015  0.00000000
+  1.07156629   0.00000000     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     1.49190758   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.30935974   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.300000000   0.173205081   0.000000000 ) 
+     q = (    0.000000000  -0.346410162   0.000000000 ) 
 
     1    1
-  1.38659960  0.00000000   -0.17980851  0.00000000    0.00000000  0.00000000
- -0.17980851  0.00000000    1.17897462  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.30653015  0.00000000
+  1.07156629   0.00000000     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     1.49190758   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.30935974   0.00000000
     1    2
- -0.52684876 -0.47618442   -0.16231746  0.17106895    0.00000000  0.00000000
- -0.16231746  0.17106895   -0.71427682 -0.27865101    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.21304199 -0.15561544
+  0.07595303   0.81849087     0.00000000  -0.00000000     0.00000000   0.00000000
+  0.00000000  -0.00000000    -0.40845508   0.58878081     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.08179708   0.24918590
     2    1
- -0.52684876  0.47618442   -0.16231746 -0.17106895    0.00000000  0.00000000
- -0.16231746 -0.17106895   -0.71427682  0.27865101    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.21304199  0.15561544
+  0.07595303  -0.81849087     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000    -0.40845508  -0.58878081     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.08179708  -0.24918590
     2    2
-  1.38659960  0.00000000   -0.17980851  0.00000000    0.00000000  0.00000000
- -0.17980851  0.00000000    1.17897462  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.30653015  0.00000000
+  1.07156629   0.00000000     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     1.49190758   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.30935974   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.300000000   0.173205081   0.000000000 ) 
+     q = (   -0.300000000  -0.173205081   0.000000000 ) 
 
     1    1
-  1.38659960  0.00000000    0.17980851  0.00000000    0.00000000  0.00000000
-  0.17980851  0.00000000    1.17897462  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.30653015  0.00000000
+  1.38682226   0.00000000     0.18201312   0.00000000     0.00000000   0.00000000
+  0.18201312   0.00000000     1.17665161   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.30935974   0.00000000
     1    2
- -0.52684876 -0.47618442    0.16231746 -0.17106895    0.00000000  0.00000000
-  0.16231746 -0.17106895   -0.71427682 -0.27865101    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.21304199 -0.15561544
+ -0.52578366   0.47297835     0.15941691   0.16875162     0.00000000   0.00000000
+  0.15941691   0.16875162    -0.70986246   0.27812076     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.21171318   0.15479632
     2    1
- -0.52684876  0.47618442    0.16231746  0.17106895    0.00000000  0.00000000
-  0.16231746  0.17106895   -0.71427682  0.27865101    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.21304199  0.15561544
+ -0.52578366  -0.47297835     0.15941691  -0.16875162     0.00000000   0.00000000
+  0.15941691  -0.16875162    -0.70986246  -0.27812076     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.21171318  -0.15479632
     2    2
-  1.38659960  0.00000000    0.17980851  0.00000000    0.00000000  0.00000000
-  0.17980851  0.00000000    1.17897462  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.30653015  0.00000000
+  1.38682226   0.00000000     0.18201312   0.00000000     0.00000000   0.00000000
+  0.18201312   0.00000000     1.17665161   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.30935974   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.300000000  -0.173205081   0.000000000 ) 
+     q = (    0.300000000  -0.173205081   0.000000000 ) 
 
     1    1
-  1.38659960  0.00000000    0.17980851  0.00000000    0.00000000  0.00000000
-  0.17980851  0.00000000    1.17897462  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.30653015  0.00000000
+  1.38682226   0.00000000    -0.18201312   0.00000000     0.00000000   0.00000000
+ -0.18201312   0.00000000     1.17665161   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.30935974   0.00000000
     1    2
- -0.52684876  0.47618442    0.16231746  0.17106895    0.00000000  0.00000000
-  0.16231746  0.17106895   -0.71427682  0.27865101    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.21304199  0.15561544
+ -0.52578366   0.47297835    -0.15941691  -0.16875162     0.00000000   0.00000000
+ -0.15941691  -0.16875162    -0.70986246   0.27812076     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.21171318   0.15479632
     2    1
- -0.52684876 -0.47618442    0.16231746 -0.17106895    0.00000000  0.00000000
-  0.16231746 -0.17106895   -0.71427682 -0.27865101    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.21304199 -0.15561544
+ -0.52578366  -0.47297835    -0.15941691   0.16875162     0.00000000   0.00000000
+ -0.15941691   0.16875162    -0.70986246  -0.27812076     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.21171318  -0.15479632
     2    2
-  1.38659960  0.00000000    0.17980851  0.00000000    0.00000000  0.00000000
-  0.17980851  0.00000000    1.17897462  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.30653015  0.00000000
+  1.38682226   0.00000000    -0.18201312   0.00000000     0.00000000   0.00000000
+ -0.18201312   0.00000000     1.17665161   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.30935974   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.300000000  -0.173205081   0.000000000 ) 
+     q = (   -0.300000000   0.173205081   0.000000000 ) 
 
     1    1
-  1.38659960  0.00000000   -0.17980851  0.00000000    0.00000000  0.00000000
- -0.17980851  0.00000000    1.17897462  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.30653015  0.00000000
+  1.38682226   0.00000000    -0.18201312   0.00000000     0.00000000   0.00000000
+ -0.18201312   0.00000000     1.17665161   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.30935974   0.00000000
     1    2
- -0.52684876  0.47618442   -0.16231746 -0.17106895    0.00000000  0.00000000
- -0.16231746 -0.17106895   -0.71427682  0.27865101    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.21304199  0.15561544
+ -0.52578366  -0.47297835    -0.15941691   0.16875162     0.00000000   0.00000000
+ -0.15941691   0.16875162    -0.70986246  -0.27812076     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.21171318  -0.15479632
     2    1
- -0.52684876 -0.47618442   -0.16231746  0.17106895    0.00000000  0.00000000
- -0.16231746  0.17106895   -0.71427682 -0.27865101    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.21304199 -0.15561544
+ -0.52578366   0.47297835    -0.15941691  -0.16875162     0.00000000   0.00000000
+ -0.15941691  -0.16875162    -0.70986246   0.27812076     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.21171318   0.15479632
     2    2
-  1.38659960  0.00000000   -0.17980851  0.00000000    0.00000000  0.00000000
- -0.17980851  0.00000000    1.17897462  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.30653015  0.00000000
+  1.38682226   0.00000000    -0.18201312   0.00000000     0.00000000   0.00000000
+ -0.18201312   0.00000000     1.17665161   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.30935974   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.000000000  -0.346410162   0.000000000 ) 
+     q = (    0.300000000   0.173205081   0.000000000 ) 
 
     1    1
-  1.07516213  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    1.49041209  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.30653015  0.00000000
+  1.38682226   0.00000000     0.18201312   0.00000000     0.00000000   0.00000000
+  0.18201312   0.00000000     1.17665161   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.30935974   0.00000000
     1    2
-  0.07860276  0.82403227    0.00000000 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000   -0.41296503  0.58960528    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.08216548  0.25070279
+ -0.52578366  -0.47297835     0.15941691  -0.16875162     0.00000000   0.00000000
+  0.15941691  -0.16875162    -0.70986246  -0.27812076     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.21171318  -0.15479632
     2    1
-  0.07860276 -0.82403227    0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000   -0.41296503 -0.58960528    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.08216548 -0.25070279
+ -0.52578366   0.47297835     0.15941691   0.16875162     0.00000000   0.00000000
+  0.15941691   0.16875162    -0.70986246   0.27812076     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.21171318   0.15479632
     2    2
-  1.07516213  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    1.49041209  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.30653015  0.00000000
+  1.38682226   0.00000000     0.18201312   0.00000000     0.00000000   0.00000000
+  0.18201312   0.00000000     1.17665161   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.30935974   0.00000000
 
      Diagonalizing the dynamical matrix
 
      q = (    0.000000000   0.346410162   0.000000000 ) 
 
  **************************************************************************
-     freq (    1) =       6.497796 [THz] =     216.743143 [cm-1]
- (  0.000000  0.000000  0.000000  0.000000  0.220222  0.671939 ) 
- (  0.000000  0.000000  0.000000  0.000000  0.707107  0.000000 ) 
-     freq (    2) =      15.639073 [THz] =     521.663320 [cm-1]
- ( -0.067145  0.703912  0.000000 -0.000000 -0.000000  0.000000 ) 
- (  0.707107  0.000000  0.000000 -0.000000  0.000000  0.000000 ) 
-     freq (    3) =      23.746121 [THz] =     792.085325 [cm-1]
- (  0.000000  0.000000  0.000000  0.000000 -0.220222 -0.671939 ) 
- (  0.000000  0.000000  0.000000  0.000000  0.707107  0.000000 ) 
-     freq (    4) =      27.601080 [THz] =     920.672942 [cm-1]
- (  0.000000 -0.000000  0.627535 -0.325883 -0.000000 -0.000000 ) 
- ( -0.000000  0.000000  0.093086 -0.700953  0.000000  0.000000 ) 
-     freq (    5) =      43.374287 [THz] =    1446.810490 [cm-1]
- (  0.067145 -0.703912  0.000000 -0.000000  0.000000 -0.000000 ) 
- (  0.707107  0.000000 -0.000000  0.000000  0.000000  0.000000 ) 
-     freq (    6) =      46.745697 [THz] =    1559.268604 [cm-1]
- ( -0.000000  0.000000  0.703261 -0.073647  0.000000 -0.000000 ) 
- ( -0.000000  0.000000 -0.343130  0.618273  0.000000  0.000000 ) 
+     freq (    1) =       6.823291 [THz] =     227.600498 [cm-1]
+ ( -0.000000 -0.000000 -0.000000 -0.000000 -0.220535 -0.671836 ) 
+ ( -0.000000  0.000000 -0.000000 -0.000000 -0.707107  0.000000 ) 
+     freq (    2) =      15.707494 [THz] =     523.945619 [cm-1]
+ (  0.357719  0.609948  0.000000  0.000000 -0.000000 -0.000000 ) 
+ (  0.574286 -0.412548  0.000000  0.000000 -0.000000  0.000000 ) 
+     freq (    3) =      23.772615 [THz] =     792.969070 [cm-1]
+ (  0.000000  0.000000 -0.000000 -0.000000 -0.220535 -0.671836 ) 
+ (  0.000000 -0.000000 -0.000000 -0.000000  0.707107  0.000000 ) 
+     freq (    4) =      27.686035 [THz] =     923.506732 [cm-1]
+ (  0.000000  0.000000 -0.360092 -0.608551  0.000000  0.000000 ) 
+ (  0.000000 -0.000000 -0.705265 -0.051006 -0.000000  0.000000 ) 
+     freq (    5) =      43.267470 [THz] =    1443.247458 [cm-1]
+ (  0.540904  0.455437 -0.000000 -0.000000 -0.000000 -0.000000 ) 
+ ( -0.403509  0.580672  0.000000  0.000000  0.000000  0.000000 ) 
+     freq (    6) =      46.727083 [THz] =    1558.647708 [cm-1]
+ ( -0.000000 -0.000000 -0.360092 -0.608551 -0.000000 -0.000000 ) 
+ (  0.000000 -0.000000  0.705265  0.051006  0.000000  0.000000 ) 
  **************************************************************************
diff --git a/user_static/data/C/DYN_MAT/dynamical-matrix-5 b/user_static/data/C/DYN_MAT/dynamical-matrix-5
old mode 100644
new mode 100755
index 730180e..9640885
--- a/user_static/data/C/DYN_MAT/dynamical-matrix-5
+++ b/user_static/data/C/DYN_MAT/dynamical-matrix-5
@@ -1,11 +1,11 @@
 Dynamical matrix file
-                                                                           
-  1    2  0  4.6600075  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
+AiiDA calculation                                                          
+  1    2   0   4.6600075   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 Basis vectors
       1.000000000    0.000000000    0.000000000
      -0.500000000    0.866025404    0.000000000
       0.000000000    0.000000000    8.110399659
-           1  'C   '    10947.3567922507     
+           1  'C   '    10947.3568039781     
     1    1      0.0000000000      0.5773502692      4.0551998718
     2    1      0.0000000000      0.0000000000      4.0551997876
 
@@ -14,148 +14,148 @@ Basis vectors
      q = (    0.000000000   0.461880215   0.000000000 ) 
 
     1    1
-  1.06701286  0.00000000   -0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    1.58786453  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.28739285  0.00000000
+  1.06287695   0.00000000     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     1.59054380   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29044820   0.00000000
     1    2
-  0.53573543 -0.51235978    0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000   -0.12865833 -0.35980022    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.03600848 -0.16303863
+  0.53026820  -0.50899545     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000    -0.12463527  -0.35924182     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.03565968  -0.16194745
     2    1
-  0.53573543  0.51235978    0.00000000 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000   -0.12865833  0.35980022    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.03600848  0.16303863
+  0.53026820   0.50899545     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000    -0.12463527   0.35924182     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.03565968   0.16194745
     2    2
-  1.06701286  0.00000000   -0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    1.58786453  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.28739285  0.00000000
+  1.06287695   0.00000000     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     1.59054380   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29044820   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.400000000   0.230940108   0.000000000 ) 
+     q = (    0.000000000  -0.461880215   0.000000000 ) 
 
     1    1
-  1.45765161  0.00000000   -0.22553539  0.00000000    0.00000000  0.00000000
- -0.22553539  0.00000000    1.19722578  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.28739285  0.00000000
+  1.06287695   0.00000000     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     1.59054380   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29044820   0.00000000
     1    2
- -0.26419301 -0.29993357   -0.27157608  0.11565664    0.00000000  0.00000000
- -0.27157608  0.11565664   -0.57778206 -0.16638478    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.12496317 -0.11073577
+  0.53026820   0.50899545     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000    -0.12463527   0.35924182     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.03565968   0.16194745
     2    1
- -0.26419301  0.29993357   -0.27157608 -0.11565664    0.00000000  0.00000000
- -0.27157608 -0.11565664   -0.57778206  0.16638478    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.12496317  0.11073577
+  0.53026820  -0.50899545     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000    -0.12463527  -0.35924182     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.03565968  -0.16194745
     2    2
-  1.45765161  0.00000000   -0.22553539  0.00000000    0.00000000  0.00000000
- -0.22553539  0.00000000    1.19722578  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.28739285  0.00000000
+  1.06287695   0.00000000     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     1.59054380   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29044820   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.400000000   0.230940108   0.000000000 ) 
+     q = (   -0.400000000  -0.230940108   0.000000000 ) 
 
     1    1
-  1.45765161  0.00000000    0.22553539  0.00000000    0.00000000  0.00000000
-  0.22553539  0.00000000    1.19722578  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.28739285  0.00000000
+  1.45862709   0.00000000     0.22848645   0.00000000     0.00000000   0.00000000
+  0.22848645   0.00000000     1.19479366   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29044820   0.00000000
     1    2
- -0.26419301 -0.29993357    0.27157608 -0.11565664    0.00000000  0.00000000
-  0.27157608 -0.11565664   -0.57778206 -0.16638478    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.12496317 -0.11073577
+ -0.26478775   0.29794417     0.26753734   0.11422415     0.00000000   0.00000000
+  0.26753734   0.11422415    -0.57371325   0.16604948     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.12403961   0.11005801
     2    1
- -0.26419301  0.29993357    0.27157608  0.11565664    0.00000000  0.00000000
-  0.27157608  0.11565664   -0.57778206  0.16638478    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.12496317  0.11073577
+ -0.26478775  -0.29794417     0.26753734  -0.11422415     0.00000000   0.00000000
+  0.26753734  -0.11422415    -0.57371325  -0.16604948     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.12403961  -0.11005801
     2    2
-  1.45765161  0.00000000    0.22553539  0.00000000    0.00000000  0.00000000
-  0.22553539  0.00000000    1.19722578  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.28739285  0.00000000
+  1.45862709   0.00000000     0.22848645   0.00000000     0.00000000   0.00000000
+  0.22848645   0.00000000     1.19479366   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29044820   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.400000000  -0.230940108   0.000000000 ) 
+     q = (    0.400000000  -0.230940108   0.000000000 ) 
 
     1    1
-  1.45765161  0.00000000    0.22553539  0.00000000    0.00000000  0.00000000
-  0.22553539  0.00000000    1.19722578  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.28739285  0.00000000
+  1.45862709   0.00000000    -0.22848645   0.00000000     0.00000000   0.00000000
+ -0.22848645   0.00000000     1.19479366   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29044820   0.00000000
     1    2
- -0.26419301  0.29993357    0.27157608  0.11565664    0.00000000  0.00000000
-  0.27157608  0.11565664   -0.57778206  0.16638478    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.12496317  0.11073577
+ -0.26478775   0.29794417    -0.26753734  -0.11422415     0.00000000   0.00000000
+ -0.26753734  -0.11422415    -0.57371325   0.16604948     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.12403961   0.11005801
     2    1
- -0.26419301 -0.29993357    0.27157608 -0.11565664    0.00000000  0.00000000
-  0.27157608 -0.11565664   -0.57778206 -0.16638478    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.12496317 -0.11073577
+ -0.26478775  -0.29794417    -0.26753734   0.11422415     0.00000000   0.00000000
+ -0.26753734   0.11422415    -0.57371325  -0.16604948     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.12403961  -0.11005801
     2    2
-  1.45765161  0.00000000    0.22553539  0.00000000    0.00000000  0.00000000
-  0.22553539  0.00000000    1.19722578  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.28739285  0.00000000
+  1.45862709   0.00000000    -0.22848645   0.00000000     0.00000000   0.00000000
+ -0.22848645   0.00000000     1.19479366   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29044820   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.400000000  -0.230940108   0.000000000 ) 
+     q = (   -0.400000000   0.230940108   0.000000000 ) 
 
     1    1
-  1.45765161  0.00000000   -0.22553539  0.00000000    0.00000000  0.00000000
- -0.22553539  0.00000000    1.19722578  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.28739285  0.00000000
+  1.45862709   0.00000000    -0.22848645   0.00000000     0.00000000   0.00000000
+ -0.22848645   0.00000000     1.19479366   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29044820   0.00000000
     1    2
- -0.26419301  0.29993357   -0.27157608 -0.11565664    0.00000000  0.00000000
- -0.27157608 -0.11565664   -0.57778206  0.16638478    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.12496317  0.11073577
+ -0.26478775  -0.29794417    -0.26753734   0.11422415     0.00000000   0.00000000
+ -0.26753734   0.11422415    -0.57371325  -0.16604948     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.12403961  -0.11005801
     2    1
- -0.26419301 -0.29993357   -0.27157608  0.11565664    0.00000000  0.00000000
- -0.27157608  0.11565664   -0.57778206 -0.16638478    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.12496317 -0.11073577
+ -0.26478775   0.29794417    -0.26753734  -0.11422415     0.00000000   0.00000000
+ -0.26753734  -0.11422415    -0.57371325   0.16604948     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.12403961   0.11005801
     2    2
-  1.45765161  0.00000000   -0.22553539  0.00000000    0.00000000  0.00000000
- -0.22553539  0.00000000    1.19722578  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.28739285  0.00000000
+  1.45862709   0.00000000    -0.22848645   0.00000000     0.00000000   0.00000000
+ -0.22848645   0.00000000     1.19479366   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29044820   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.000000000  -0.461880215   0.000000000 ) 
+     q = (    0.400000000   0.230940108   0.000000000 ) 
 
     1    1
-  1.06701286  0.00000000   -0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    1.58786453  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.28739285  0.00000000
+  1.45862709   0.00000000     0.22848645   0.00000000     0.00000000   0.00000000
+  0.22848645   0.00000000     1.19479366   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29044820   0.00000000
     1    2
-  0.53573543  0.51235978    0.00000000 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000   -0.12865833  0.35980022    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.03600848  0.16303863
+ -0.26478775  -0.29794417     0.26753734  -0.11422415     0.00000000   0.00000000
+  0.26753734  -0.11422415    -0.57371325  -0.16604948     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.12403961  -0.11005801
     2    1
-  0.53573543 -0.51235978    0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000   -0.12865833 -0.35980022    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.03600848 -0.16303863
+ -0.26478775   0.29794417     0.26753734   0.11422415     0.00000000   0.00000000
+  0.26753734   0.11422415    -0.57371325   0.16604948     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.12403961   0.11005801
     2    2
-  1.06701286  0.00000000   -0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    1.58786453  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.28739285  0.00000000
+  1.45862709   0.00000000     0.22848645   0.00000000     0.00000000   0.00000000
+  0.22848645   0.00000000     1.19479366   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29044820   0.00000000
 
      Diagonalizing the dynamical matrix
 
      q = (    0.000000000   0.461880215   0.000000000 ) 
 
  **************************************************************************
-     freq (    1) =      10.911364 [THz] =     363.963917 [cm-1]
- (  0.000000  0.000000 -0.000000 -0.000000 -0.152496  0.690467 ) 
- (  0.000000 -0.000000 -0.000000  0.000000  0.707107  0.000000 ) 
-     freq (    2) =      17.944781 [THz] =     598.573472 [cm-1]
- (  0.603025 -0.369271  0.000000  0.000000  0.000000  0.000000 ) 
- ( -0.691032 -0.149918  0.000000 -0.000000  0.000000  0.000000 ) 
-     freq (    3) =      21.194379 [THz] =     706.968381 [cm-1]
- (  0.000000  0.000000  0.000000  0.000000  0.152496 -0.690467 ) 
- ( -0.000000  0.000000  0.000000 -0.000000  0.707107  0.000000 ) 
-     freq (    4) =      34.526264 [THz] =    1151.672206 [cm-1]
- (  0.000000  0.000000  0.285830  0.646762 -0.000000  0.000000 ) 
- ( -0.000000  0.000000  0.705238 -0.051374 -0.000000  0.000000 ) 
-     freq (    5) =      42.282156 [THz] =    1410.380922 [cm-1]
- ( -0.603025  0.369271  0.000000  0.000000  0.000000  0.000000 ) 
- ( -0.691032 -0.149918  0.000000 -0.000000  0.000000  0.000000 ) 
-     freq (    6) =      44.131721 [THz] =    1472.075762 [cm-1]
- (  0.000000  0.000000 -0.285830 -0.646762 -0.000000  0.000000 ) 
- (  0.000000 -0.000000  0.705238 -0.051374 -0.000000  0.000000 ) 
+     freq (    1) =      11.099831 [THz] =     370.250520 [cm-1]
+ (  0.000000  0.000000  0.000000  0.000000  0.152057 -0.690564 ) 
+ (  0.000000  0.000000  0.000000  0.000000 -0.707107  0.000000 ) 
+     freq (    2) =      18.003616 [THz] =     600.535984 [cm-1]
+ (  0.510128 -0.489663 -0.000000  0.000000  0.000000  0.000000 ) 
+ ( -0.707107  0.000000  0.000000 -0.000000  0.000000  0.000000 ) 
+     freq (    3) =      21.238988 [THz] =     708.456390 [cm-1]
+ (  0.000000  0.000000  0.000000  0.000000 -0.152057  0.690564 ) 
+ (  0.000000  0.000000  0.000000  0.000000 -0.707107  0.000000 ) 
+     freq (    4) =      34.591241 [THz] =    1153.839594 [cm-1]
+ ( -0.000000 -0.000000 -0.659188  0.255875 -0.000000 -0.000000 ) 
+ ( -0.000000  0.000000  0.025675  0.706641  0.000000  0.000000 ) 
+     freq (    5) =      42.160264 [THz] =    1406.315015 [cm-1]
+ (  0.510128 -0.489663 -0.000000  0.000000  0.000000 -0.000000 ) 
+ (  0.707107  0.000000 -0.000000 -0.000000  0.000000  0.000000 ) 
+     freq (    6) =      44.140860 [THz] =    1472.380587 [cm-1]
+ ( -0.000000  0.000000 -0.384125  0.593673  0.000000 -0.000000 ) 
+ ( -0.000000  0.000000 -0.434970 -0.557495  0.000000  0.000000 ) 
  **************************************************************************
diff --git a/user_static/data/C/DYN_MAT/dynamical-matrix-6 b/user_static/data/C/DYN_MAT/dynamical-matrix-6
old mode 100644
new mode 100755
index 444b597..3d98577
--- a/user_static/data/C/DYN_MAT/dynamical-matrix-6
+++ b/user_static/data/C/DYN_MAT/dynamical-matrix-6
@@ -1,11 +1,11 @@
 Dynamical matrix file
-                                                                           
-  1    2  0  4.6600075  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
+AiiDA calculation                                                          
+  1    2   0   4.6600075   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 Basis vectors
       1.000000000    0.000000000    0.000000000
      -0.500000000    0.866025404    0.000000000
       0.000000000    0.000000000    8.110399659
-           1  'C   '    10947.3567922507     
+           1  'C   '    10947.3568039781     
     1    1      0.0000000000      0.5773502692      4.0551998718
     2    1      0.0000000000      0.0000000000      4.0551997876
 
@@ -14,85 +14,85 @@ Basis vectors
      q = (    0.000000000  -0.577350269   0.000000000 ) 
 
     1    1
-  1.06428128  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    1.62476138  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.28179865  0.00000000
+  1.05975875   0.00000000     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     1.62772585   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28496645   0.00000000
     1    2
-  0.71077650  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000   -0.01962009  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.08142550  0.00000000
+  0.70426063   0.00000000    -0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000    -0.01578679   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.08062126   0.00000000
     2    1
-  0.71077650  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000   -0.01962009  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.08142550  0.00000000
+  0.70426063   0.00000000    -0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000    -0.01578679   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.08062126   0.00000000
     2    2
-  1.06428128  0.00000000    0.00000000  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    1.62476138  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.28179865  0.00000000
+  1.05975875   0.00000000     0.00000000   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     1.62772585   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28496645   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
      q = (    0.500000000   0.288675135   0.000000000 ) 
 
     1    1
-  1.48464136  0.00000000    0.24269501  0.00000000    0.00000000  0.00000000
-  0.24269501  0.00000000    1.20440130  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.28179865  0.00000000
+  1.48573407   0.00000000     0.24593697   0.00000000     0.00000000   0.00000000
+  0.24593697   0.00000000     1.20175052   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28496645   0.00000000
     1    2
- -0.16297905  0.00000000    0.31627100 -0.00000000    0.00000000  0.00000000
-  0.31627100 -0.00000000   -0.52817735  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.08142550  0.00000000
+ -0.16422506   0.00000000     0.31178968  -0.00000000     0.00000000   0.00000000
+  0.31178968  -0.00000000    -0.52424877   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.08062126   0.00000000
     2    1
- -0.16297905 -0.00000000    0.31627100  0.00000000    0.00000000  0.00000000
-  0.31627100  0.00000000   -0.52817735 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.08142550 -0.00000000
+ -0.16422506  -0.00000000     0.31178968   0.00000000     0.00000000   0.00000000
+  0.31178968   0.00000000    -0.52424877  -0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.08062126  -0.00000000
     2    2
-  1.48464136  0.00000000    0.24269501  0.00000000    0.00000000  0.00000000
-  0.24269501  0.00000000    1.20440130  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.28179865  0.00000000
+  1.48573407   0.00000000     0.24593697   0.00000000     0.00000000   0.00000000
+  0.24593697   0.00000000     1.20175052   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28496645   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
      q = (   -0.500000000   0.288675135   0.000000000 ) 
 
     1    1
-  1.48464136  0.00000000   -0.24269501  0.00000000    0.00000000  0.00000000
- -0.24269501  0.00000000    1.20440130  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.28179865  0.00000000
+  1.48573407   0.00000000    -0.24593697   0.00000000     0.00000000   0.00000000
+ -0.24593697   0.00000000     1.20175052   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28496645   0.00000000
     1    2
- -0.16297905  0.00000000   -0.31627100  0.00000000    0.00000000  0.00000000
- -0.31627100  0.00000000   -0.52817735  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.08142550  0.00000000
+ -0.16422506   0.00000000    -0.31178968   0.00000000     0.00000000   0.00000000
+ -0.31178968   0.00000000    -0.52424877   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.08062126   0.00000000
     2    1
- -0.16297905 -0.00000000   -0.31627100 -0.00000000    0.00000000  0.00000000
- -0.31627100 -0.00000000   -0.52817735 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.08142550 -0.00000000
+ -0.16422506  -0.00000000    -0.31178968  -0.00000000     0.00000000   0.00000000
+ -0.31178968  -0.00000000    -0.52424877  -0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.08062126  -0.00000000
     2    2
-  1.48464136  0.00000000   -0.24269501  0.00000000    0.00000000  0.00000000
- -0.24269501  0.00000000    1.20440130  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.28179865  0.00000000
+  1.48573407   0.00000000    -0.24593697   0.00000000     0.00000000   0.00000000
+ -0.24593697   0.00000000     1.20175052   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.28496645   0.00000000
 
      Diagonalizing the dynamical matrix
 
      q = (    0.000000000  -0.577350269   0.000000000 ) 
 
  **************************************************************************
-     freq (    1) =      14.074733 [THz] =     469.482556 [cm-1]
+     freq (    1) =      14.213551 [THz] =     474.113043 [cm-1]
  (  0.000000  0.000000  0.000000  0.000000  0.707107  0.000000 ) 
- ( -0.000000  0.000000  0.000000  0.000000 -0.707107  0.000000 ) 
-     freq (    2) =      18.694680 [THz] =     623.587415 [cm-1]
- ( -0.707107  0.000000  0.000000  0.000000  0.000000  0.000000 ) 
+ (  0.000000  0.000000  0.000000  0.000000 -0.707107  0.000000 ) 
+     freq (    2) =      18.747314 [THz] =     625.343079 [cm-1]
+ ( -0.707107  0.000000 -0.000000  0.000000  0.000000  0.000000 ) 
  (  0.707107  0.000000 -0.000000  0.000000  0.000000  0.000000 ) 
-     freq (    3) =      18.949937 [THz] =     632.101844 [cm-1]
+     freq (    3) =      19.011492 [THz] =     634.155101 [cm-1]
  (  0.000000  0.000000  0.000000  0.000000  0.707107  0.000000 ) 
- ( -0.000000  0.000000  0.000000  0.000000  0.707107  0.000000 ) 
-     freq (    4) =      39.836120 [THz] =    1328.789934 [cm-1]
+ (  0.000000  0.000000  0.000000  0.000000  0.707107  0.000000 ) 
+     freq (    4) =      39.920384 [THz] =    1331.600670 [cm-1]
  ( -0.000000  0.000000 -0.707107  0.000000  0.000000  0.000000 ) 
  ( -0.000000  0.000000 -0.707107  0.000000  0.000000  0.000000 ) 
-     freq (    5) =      40.320108 [THz] =    1344.934036 [cm-1]
- (  0.000000  0.000000  0.707107  0.000000  0.000000  0.000000 ) 
+     freq (    5) =      40.309455 [THz] =    1344.578677 [cm-1]
  (  0.000000  0.000000 -0.707107  0.000000  0.000000  0.000000 ) 
-     freq (    6) =      41.891571 [THz] =    1397.352392 [cm-1]
- ( -0.707107  0.000000  0.000000  0.000000  0.000000  0.000000 ) 
+ (  0.000000  0.000000  0.707107  0.000000  0.000000  0.000000 ) 
+     freq (    6) =      41.761114 [THz] =    1393.000818 [cm-1]
  ( -0.707107  0.000000 -0.000000  0.000000  0.000000  0.000000 ) 
+ ( -0.707107  0.000000  0.000000  0.000000  0.000000  0.000000 ) 
  **************************************************************************
diff --git a/user_static/data/C/DYN_MAT/dynamical-matrix-7 b/user_static/data/C/DYN_MAT/dynamical-matrix-7
old mode 100644
new mode 100755
index 14319e3..779471d
--- a/user_static/data/C/DYN_MAT/dynamical-matrix-7
+++ b/user_static/data/C/DYN_MAT/dynamical-matrix-7
@@ -1,11 +1,11 @@
 Dynamical matrix file
-                                                                           
-  1    2  0  4.6600075  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
+AiiDA calculation                                                          
+  1    2   0   4.6600075   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 Basis vectors
       1.000000000    0.000000000    0.000000000
      -0.500000000    0.866025404    0.000000000
       0.000000000    0.000000000    8.110399659
-           1  'C   '    10947.3567922507     
+           1  'C   '    10947.3568039781     
     1    1      0.0000000000      0.5773502692      4.0551998718
     2    1      0.0000000000      0.0000000000      4.0551997876
 
@@ -14,148 +14,148 @@ Basis vectors
      q = (    0.100000000   0.173205081   0.000000000 ) 
 
     1    1
-  1.14465523  0.00000000    0.09116666  0.01345582    0.00000000  0.00000000
-  0.09116666 -0.01345582    1.24992541 -0.00000000    0.00000000  0.00000000
- -0.00000000  0.00000000   -0.00000000  0.00000000    0.33054627  0.00000000
+  1.14250198   0.00000000     0.09204364   0.01373976     0.00000000   0.00000000
+  0.09204364  -0.01373976     1.24878482   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.33300589   0.00000000
     1    2
- -0.71079134 -0.67401289    0.02104955 -0.07569282   -0.00000000  0.00000000
-  0.02104955 -0.07569282   -0.88632489 -0.48635998    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.26532195 -0.19276768
+ -0.70856341  -0.66938817     0.01996663  -0.07474408     0.00000000   0.00000000
+  0.01996663  -0.07474408    -0.88153555  -0.48588634     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.26359598  -0.19151369
     2    1
- -0.71079134  0.67401289    0.02104955  0.07569282    0.00000000 -0.00000000
-  0.02104955  0.07569282   -0.88632489  0.48635998   -0.00000000 -0.00000000
-  0.00000000 -0.00000000    0.00000000  0.00000000   -0.26532195  0.19276768
+ -0.70856341   0.66938817     0.01996663   0.07474408     0.00000000   0.00000000
+  0.01996663   0.07474408    -0.88153555   0.48588634     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.26359598   0.19151369
     2    2
-  1.14465523 -0.00000000    0.09116666 -0.01345582    0.00000000  0.00000000
-  0.09116666  0.01345582    1.24992541  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.33054627  0.00000000
+  1.14250198   0.00000000     0.09204364  -0.01373976     0.00000000   0.00000000
+  0.09204364   0.01373976     1.24878482   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.33300589   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.100000000   0.173205081   0.000000000 ) 
+     q = (   -0.100000000  -0.173205081   0.000000000 ) 
 
     1    1
-  1.14465523  0.00000000   -0.09116666 -0.01345582    0.00000000  0.00000000
- -0.09116666  0.01345582    1.24992541  0.00000000    0.00000000  0.00000000
- -0.00000000  0.00000000    0.00000000  0.00000000    0.33054627  0.00000000
+  1.14250198   0.00000000     0.09204364  -0.01373976     0.00000000   0.00000000
+  0.09204364   0.01373976     1.24878482   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.33300589   0.00000000
     1    2
- -0.71079134 -0.67401289   -0.02104955  0.07569282   -0.00000000  0.00000000
- -0.02104955  0.07569282   -0.88632489 -0.48635998   -0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.26532195 -0.19276768
+ -0.70856341   0.66938817     0.01996663   0.07474408     0.00000000   0.00000000
+  0.01996663   0.07474408    -0.88153555   0.48588634     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.26359598   0.19151369
     2    1
- -0.71079134  0.67401289   -0.02104955 -0.07569282    0.00000000 -0.00000000
- -0.02104955 -0.07569282   -0.88632489  0.48635998    0.00000000  0.00000000
-  0.00000000 -0.00000000    0.00000000  0.00000000   -0.26532195  0.19276768
+ -0.70856341  -0.66938817     0.01996663  -0.07474408     0.00000000   0.00000000
+  0.01996663  -0.07474408    -0.88153555  -0.48588634     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.26359598  -0.19151369
     2    2
-  1.14465523 -0.00000000   -0.09116666  0.01345582    0.00000000  0.00000000
- -0.09116666 -0.01345582    1.24992541 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000   -0.00000000  0.00000000    0.33054627  0.00000000
+  1.14250198   0.00000000     0.09204364   0.01373976     0.00000000   0.00000000
+  0.09204364  -0.01373976     1.24878482   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.33300589   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.200000000  -0.000000000   0.000000000 ) 
+     q = (    0.100000000  -0.173205081   0.000000000 ) 
 
     1    1
-  1.30256051  0.00000000   -0.00000000 -0.01345582    0.00000000  0.00000000
-  0.00000000  0.01345582    1.09202013  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000   -0.00000000  0.00000000    0.33054627  0.00000000
+  1.14250198   0.00000000    -0.09204364   0.01373976     0.00000000   0.00000000
+ -0.09204364  -0.01373976     1.24878482   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.33300589   0.00000000
     1    2
- -1.01878213  0.00000000   -0.00000000 -0.14721879   -0.00000000  0.00000000
- -0.00000000 -0.14721879   -0.95536210  0.00000000   -0.00000000  0.00000000
-  0.00000000  0.00000000   -0.00000000  0.00000000   -0.32795597  0.00000000
+ -0.70856341   0.66938817    -0.01996663  -0.07474408     0.00000000   0.00000000
+ -0.01996663  -0.07474408    -0.88153555   0.48588634     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.26359598   0.19151369
     2    1
- -1.01878213 -0.00000000   -0.00000000  0.14721879    0.00000000  0.00000000
- -0.00000000  0.14721879   -0.95536210 -0.00000000    0.00000000 -0.00000000
- -0.00000000  0.00000000    0.00000000  0.00000000   -0.32795597 -0.00000000
+ -0.70856341  -0.66938817    -0.01996663   0.07474408     0.00000000   0.00000000
+ -0.01996663   0.07474408    -0.88153555  -0.48588634     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.26359598  -0.19151369
     2    2
-  1.30256051  0.00000000   -0.00000000  0.01345582    0.00000000  0.00000000
-  0.00000000 -0.01345582    1.09202013 -0.00000000    0.00000000  0.00000000
- -0.00000000  0.00000000    0.00000000  0.00000000    0.33054627  0.00000000
+  1.14250198   0.00000000    -0.09204364  -0.01373976     0.00000000   0.00000000
+ -0.09204364   0.01373976     1.24878482   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.33300589   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.200000000   0.000000000   0.000000000 ) 
+     q = (    0.200000000   0.000000000   0.000000000 ) 
 
     1    1
-  1.30256051  0.00000000   -0.00000000  0.01345582    0.00000000  0.00000000
-  0.00000000 -0.01345582    1.09202013 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000   -0.00000000  0.00000000    0.33054627  0.00000000
+  1.30192624   0.00000000     0.00000000  -0.01373976     0.00000000   0.00000000
+  0.00000000   0.01373976     1.08936056   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.33300589   0.00000000
     1    2
- -1.01878213 -0.00000000   -0.00000000  0.14721879    0.00000000  0.00000000
- -0.00000000  0.14721879   -0.95536210 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000   -0.00000000 -0.00000000   -0.32795597 -0.00000000
+ -1.01481293  -0.00000000     0.00000000  -0.14441065     0.00000000   0.00000000
+  0.00000000  -0.14441065    -0.95065747  -0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.32582255  -0.00000000
     2    1
- -1.01878213  0.00000000   -0.00000000 -0.14721879    0.00000000  0.00000000
- -0.00000000 -0.14721879   -0.95536210  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.32795597  0.00000000
+ -1.01481293   0.00000000     0.00000000   0.14441065     0.00000000   0.00000000
+  0.00000000   0.14441065    -0.95065747   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.32582255   0.00000000
     2    2
-  1.30256051  0.00000000   -0.00000000 -0.01345582    0.00000000  0.00000000
-  0.00000000  0.01345582    1.09202013  0.00000000    0.00000000  0.00000000
- -0.00000000  0.00000000    0.00000000  0.00000000    0.33054627  0.00000000
+  1.30192624   0.00000000     0.00000000   0.01373976     0.00000000   0.00000000
+  0.00000000  -0.01373976     1.08936056   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.33300589   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.100000000  -0.173205081   0.000000000 ) 
+     q = (   -0.200000000  -0.000000000   0.000000000 ) 
 
     1    1
-  1.14465523 -0.00000000   -0.09116666  0.01345582    0.00000000  0.00000000
- -0.09116666 -0.01345582    1.24992541 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.33054627  0.00000000
+  1.30192624   0.00000000     0.00000000   0.01373976     0.00000000   0.00000000
+  0.00000000  -0.01373976     1.08936056   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.33300589   0.00000000
     1    2
- -0.71079134  0.67401289   -0.02104955 -0.07569282    0.00000000  0.00000000
- -0.02104955 -0.07569282   -0.88632489  0.48635998    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.26532195  0.19276768
+ -1.01481293   0.00000000     0.00000000   0.14441065     0.00000000   0.00000000
+  0.00000000   0.14441065    -0.95065747   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.32582255   0.00000000
     2    1
- -0.71079134 -0.67401289   -0.02104955  0.07569282    0.00000000  0.00000000
- -0.02104955  0.07569282   -0.88632489 -0.48635998    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.26532195 -0.19276768
+ -1.01481293  -0.00000000     0.00000000  -0.14441065     0.00000000   0.00000000
+  0.00000000  -0.14441065    -0.95065747  -0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.32582255  -0.00000000
     2    2
-  1.14465523  0.00000000   -0.09116666 -0.01345582    0.00000000  0.00000000
- -0.09116666  0.01345582    1.24992541  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.33054627  0.00000000
+  1.30192624   0.00000000     0.00000000  -0.01373976     0.00000000   0.00000000
+  0.00000000   0.01373976     1.08936056   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.33300589   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.100000000  -0.173205081   0.000000000 ) 
+     q = (   -0.100000000   0.173205081   0.000000000 ) 
 
     1    1
-  1.14465523 -0.00000000    0.09116666 -0.01345582    0.00000000  0.00000000
-  0.09116666  0.01345582    1.24992541  0.00000000    0.00000000  0.00000000
- -0.00000000  0.00000000   -0.00000000  0.00000000    0.33054627  0.00000000
+  1.14250198   0.00000000    -0.09204364  -0.01373976     0.00000000   0.00000000
+ -0.09204364   0.01373976     1.24878482   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.33300589   0.00000000
     1    2
- -0.71079134  0.67401289    0.02104955  0.07569282    0.00000000  0.00000000
-  0.02104955  0.07569282   -0.88632489  0.48635998    0.00000000  0.00000000
- -0.00000000  0.00000000   -0.00000000 -0.00000000   -0.26532195  0.19276768
+ -0.70856341  -0.66938817    -0.01996663   0.07474408     0.00000000   0.00000000
+ -0.01996663   0.07474408    -0.88153555  -0.48588634     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.26359598  -0.19151369
     2    1
- -0.71079134 -0.67401289    0.02104955 -0.07569282    0.00000000  0.00000000
-  0.02104955 -0.07569282   -0.88632489 -0.48635998   -0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.26532195 -0.19276768
+ -0.70856341   0.66938817    -0.01996663  -0.07474408     0.00000000   0.00000000
+ -0.01996663  -0.07474408    -0.88153555   0.48588634     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.26359598   0.19151369
     2    2
-  1.14465523  0.00000000    0.09116666  0.01345582    0.00000000  0.00000000
-  0.09116666 -0.01345582    1.24992541 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.33054627  0.00000000
+  1.14250198   0.00000000    -0.09204364   0.01373976     0.00000000   0.00000000
+ -0.09204364  -0.01373976     1.24878482   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.33300589   0.00000000
 
      Diagonalizing the dynamical matrix
 
      q = (    0.100000000   0.173205081   0.000000000 ) 
 
  **************************************************************************
-     freq (    1) =       1.600279 [THz] =      53.379571 [cm-1]
- (  0.000000  0.000000 -0.000000 -0.000000 -0.572061 -0.415627 ) 
- (  0.000000 -0.000000 -0.000000 -0.000000 -0.707107  0.000000 ) 
-     freq (    2) =      11.112432 [THz] =     370.670822 [cm-1]
- (  0.466915  0.394537 -0.306067 -0.180703  0.000000  0.000000 ) 
- (  0.611247 -0.006823 -0.351054 -0.055602  0.000000  0.000000 ) 
-     freq (    3) =      16.449412 [THz] =     548.693322 [cm-1]
- (  0.228784  0.272161  0.468125  0.392995 -0.000000 -0.000000 ) 
- (  0.355500 -0.005803  0.603692  0.095615 -0.000000  0.000000 ) 
-     freq (    4) =      25.515203 [THz] =     851.095562 [cm-1]
+     freq (    1) =       2.664916 [THz] =      88.892027 [cm-1]
+ (  0.000000  0.000000  0.000000  0.000000 -0.572061 -0.415627 ) 
+ (  0.000000  0.000000  0.000000  0.000000 -0.707107  0.000000 ) 
+     freq (    2) =      11.217590 [THz] =     374.178540 [cm-1]
+ ( -0.462927 -0.399251  0.303800  0.184400  0.000000 -0.000000 ) 
+ ( -0.611312  0.000000  0.350490  0.058773  0.000000  0.000000 ) 
+     freq (    3) =      16.561281 [THz] =     552.424879 [cm-1]
+ ( -0.225470 -0.274827 -0.462256 -0.399942 -0.000000  0.000000 ) 
+ ( -0.355481  0.000000 -0.602394 -0.103705  0.000000  0.000000 ) 
+     freq (    4) =      25.521522 [THz] =     851.306334 [cm-1]
  (  0.000000  0.000000  0.000000  0.000000 -0.572061 -0.415627 ) 
- (  0.000000 -0.000000  0.000000  0.000000  0.707107  0.000000 ) 
-     freq (    5) =      45.101102 [THz] =    1504.410822 [cm-1]
- ( -0.467868 -0.393301  0.307552  0.178397  0.000000  0.000000 ) 
- (  0.611136 -0.009975 -0.351170 -0.055620 -0.000000  0.000000 ) 
-     freq (    6) =      48.027141 [THz] =    1602.012994 [cm-1]
- (  0.229403  0.271487  0.467151  0.394258  0.000000  0.000000 ) 
- ( -0.355408  0.003967 -0.603759 -0.095626 -0.000000  0.000000 ) 
+ (  0.000000  0.000000  0.000000  0.000000  0.707107  0.000000 ) 
+     freq (    5) =      45.015919 [THz] =    1501.569430 [cm-1]
+ ( -0.462007 -0.400228  0.304278  0.183797  0.000000  0.000000 ) 
+ (  0.611256  0.000000 -0.350327 -0.060311  0.000000  0.000000 ) 
+     freq (    6) =      47.976335 [THz] =    1600.318287 [cm-1]
+ ( -0.227187 -0.273284 -0.463156 -0.398985 -0.000000 -0.000000 ) 
+ (  0.355384  0.000000  0.602894  0.101099  0.000000  0.000000 ) 
  **************************************************************************
diff --git a/user_static/data/C/DYN_MAT/dynamical-matrix-8 b/user_static/data/C/DYN_MAT/dynamical-matrix-8
old mode 100644
new mode 100755
index 65d843e..41ee6d6
--- a/user_static/data/C/DYN_MAT/dynamical-matrix-8
+++ b/user_static/data/C/DYN_MAT/dynamical-matrix-8
@@ -1,11 +1,11 @@
 Dynamical matrix file
-                                                                           
-  1    2  0  4.6600075  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
+AiiDA calculation                                                          
+  1    2   0   4.6600075   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 Basis vectors
       1.000000000    0.000000000    0.000000000
      -0.500000000    0.866025404    0.000000000
       0.000000000    0.000000000    8.110399659
-           1  'C   '    10947.3567922507     
+           1  'C   '    10947.3568039781     
     1    1      0.0000000000      0.5773502692      4.0551998718
     2    1      0.0000000000      0.0000000000      4.0551997876
 
@@ -14,274 +14,274 @@ Basis vectors
      q = (    0.100000000   0.288675135   0.000000000 ) 
 
     1    1
-  1.11504023  0.00000000    0.08902964  0.01199091    0.00000000  0.00000000
-  0.08902964 -0.01199091    1.39195177  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.31249414  0.00000000
+  1.11223647   0.00000000     0.09006725   0.01285174     0.00000000   0.00000000
+  0.09006725  -0.01285174     1.39233077   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.31520930   0.00000000
     1    2
- -0.19723225 -0.81485533    0.05767527 -0.04525965    0.00000000  0.00000000
-  0.05767527 -0.04525965   -0.57493371 -0.59374019    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.14563729 -0.24879319
+ -0.19818673  -0.80920390     0.05629465  -0.04511111     0.00000000   0.00000000
+  0.05629465  -0.04511111    -0.57030152  -0.59295012     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.14481440  -0.24726632
     2    1
- -0.19723225  0.81485533    0.05767527  0.04525965    0.00000000  0.00000000
-  0.05767527  0.04525965   -0.57493371  0.59374019    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.14563729  0.24879319
+ -0.19818673   0.80920390     0.05629465   0.04511111     0.00000000   0.00000000
+  0.05629465   0.04511111    -0.57030152   0.59295012     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.14481440   0.24726632
     2    2
-  1.11504023  0.00000000    0.08902964 -0.01199091    0.00000000  0.00000000
-  0.08902964  0.01199091    1.39195177 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.31249414  0.00000000
+  1.11223647   0.00000000     0.09006725  -0.01285174     0.00000000   0.00000000
+  0.09006725   0.01285174     1.39233077   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.31520930   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.100000000   0.288675135   0.000000000 ) 
+     q = (    0.200000000   0.230940108   0.000000000 ) 
 
     1    1
-  1.11504023  0.00000000   -0.08902964 -0.01199091    0.00000000  0.00000000
- -0.08902964  0.01199091    1.39195177  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.31249414  0.00000000
+  1.24430668   0.00000000     0.16631801   0.01285174     0.00000000   0.00000000
+  0.16631801  -0.01285174     1.26026057   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.31520930   0.00000000
     1    2
- -0.19723225 -0.81485533   -0.05767527  0.04525965    0.00000000  0.00000000
- -0.05767527  0.04525965   -0.57493371 -0.59374019    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.14563729 -0.24879319
+ -0.41564040  -0.68814561     0.10869997  -0.10450795     0.00000000   0.00000000
+  0.10869997  -0.10450795    -0.68041139  -0.47601957     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.19041414  -0.21413617
     2    1
- -0.19723225  0.81485533   -0.05767527 -0.04525965    0.00000000  0.00000000
- -0.05767527 -0.04525965   -0.57493371  0.59374019    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.14563729  0.24879319
+ -0.41564040   0.68814561     0.10869997   0.10450795     0.00000000   0.00000000
+  0.10869997   0.10450795    -0.68041139   0.47601957     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.19041414   0.21413617
     2    2
-  1.11504023  0.00000000   -0.08902964  0.01199091    0.00000000  0.00000000
- -0.08902964 -0.01199091    1.39195177 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.31249414  0.00000000
+  1.24430668   0.00000000     0.16631801  -0.01285174     0.00000000   0.00000000
+  0.16631801   0.01285174     1.26026057   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.31520930   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.100000000  -0.288675135   0.000000000 ) 
+     q = (   -0.100000000  -0.288675135   0.000000000 ) 
 
     1    1
-  1.11504023  0.00000000   -0.08902964  0.01199091    0.00000000  0.00000000
- -0.08902964 -0.01199091    1.39195177 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.31249414  0.00000000
+  1.11223647   0.00000000     0.09006725  -0.01285174     0.00000000   0.00000000
+  0.09006725   0.01285174     1.39233077   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.31520930   0.00000000
     1    2
- -0.19723225  0.81485533   -0.05767527 -0.04525965    0.00000000  0.00000000
- -0.05767527 -0.04525965   -0.57493371  0.59374019    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.14563729  0.24879319
+ -0.19818673   0.80920390     0.05629465   0.04511111     0.00000000   0.00000000
+  0.05629465   0.04511111    -0.57030152   0.59295012     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.14481440   0.24726632
     2    1
- -0.19723225 -0.81485533   -0.05767527  0.04525965    0.00000000  0.00000000
- -0.05767527  0.04525965   -0.57493371 -0.59374019    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.14563729 -0.24879319
+ -0.19818673  -0.80920390     0.05629465  -0.04511111     0.00000000   0.00000000
+  0.05629465  -0.04511111    -0.57030152  -0.59295012     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.14481440  -0.24726632
     2    2
-  1.11504023  0.00000000   -0.08902964 -0.01199091    0.00000000  0.00000000
- -0.08902964  0.01199091    1.39195177  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.31249414  0.00000000
+  1.11223647   0.00000000     0.09006725   0.01285174     0.00000000   0.00000000
+  0.09006725  -0.01285174     1.39233077   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.31520930   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.200000000   0.230940108   0.000000000 ) 
+     q = (    0.100000000  -0.288675135   0.000000000 ) 
 
     1    1
-  1.24562196 -0.00000000   -0.16442103 -0.01199091    0.00000000  0.00000000
- -0.16442103  0.01199091    1.26137005 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.31249414  0.00000000
+  1.11223647   0.00000000    -0.09006725   0.01285174     0.00000000   0.00000000
+ -0.09006725  -0.01285174     1.39233077   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.31520930   0.00000000
     1    2
- -0.41605600 -0.69293986   -0.11116556  0.10552459    0.00000000  0.00000000
- -0.11116556  0.10552459   -0.68498554 -0.47671356    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.19161199 -0.21539061
+ -0.19818673   0.80920390    -0.05629465  -0.04511111     0.00000000   0.00000000
+ -0.05629465  -0.04511111    -0.57030152   0.59295012     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.14481440   0.24726632
     2    1
- -0.41605600  0.69293986   -0.11116556 -0.10552459    0.00000000  0.00000000
- -0.11116556 -0.10552459   -0.68498554  0.47671356    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.19161199  0.21539061
+ -0.19818673  -0.80920390    -0.05629465   0.04511111     0.00000000   0.00000000
+ -0.05629465   0.04511111    -0.57030152  -0.59295012     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.14481440  -0.24726632
     2    2
-  1.24562196  0.00000000   -0.16442103  0.01199091    0.00000000  0.00000000
- -0.16442103 -0.01199091    1.26137005  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.31249414  0.00000000
+  1.11223647   0.00000000    -0.09006725  -0.01285174     0.00000000   0.00000000
+ -0.09006725   0.01285174     1.39233077   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.31520930   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.300000000   0.057735027   0.000000000 ) 
+     q = (   -0.200000000  -0.230940108   0.000000000 ) 
 
     1    1
-  1.39982582 -0.00000000    0.07539140 -0.01199091    0.00000000  0.00000000
-  0.07539140  0.01199091    1.10716619  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.31249414  0.00000000
+  1.24430668   0.00000000     0.16631801  -0.01285174     0.00000000   0.00000000
+  0.16631801   0.01285174     1.26026057   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.31520930   0.00000000
     1    2
- -0.78758173 -0.19681686    0.05313088 -0.21955111    0.00000000  0.00000000
-  0.05313088 -0.21955111   -0.79068462 -0.10227666    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.28162078 -0.06162797
+ -0.41564040   0.68814561     0.10869997   0.10450795     0.00000000   0.00000000
+  0.10869997   0.10450795    -0.68041139   0.47601957     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.19041414   0.21413617
     2    1
- -0.78758173  0.19681686    0.05313088  0.21955111    0.00000000  0.00000000
-  0.05313088  0.21955111   -0.79068462  0.10227666    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.28162078  0.06162797
+ -0.41564040  -0.68814561     0.10869997  -0.10450795     0.00000000   0.00000000
+  0.10869997  -0.10450795    -0.68041139  -0.47601957     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.19041414  -0.21413617
     2    2
-  1.39982582  0.00000000    0.07539140  0.01199091    0.00000000  0.00000000
-  0.07539140 -0.01199091    1.10716619 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.31249414  0.00000000
+  1.24430668   0.00000000     0.16631801   0.01285174     0.00000000   0.00000000
+  0.16631801  -0.01285174     1.26026057   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.31520930   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.300000000  -0.057735027   0.000000000 ) 
+     q = (    0.300000000  -0.057735027   0.000000000 ) 
 
     1    1
-  1.39982582  0.00000000    0.07539140  0.01199091    0.00000000  0.00000000
-  0.07539140 -0.01199091    1.10716619 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.31249414  0.00000000
+  1.40030772   0.00000000    -0.07625077  -0.01285174     0.00000000   0.00000000
+ -0.07625077   0.01285174     1.10425952   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.31520930   0.00000000
     1    2
- -0.78758173  0.19681686    0.05313088  0.21955111    0.00000000  0.00000000
-  0.05313088  0.21955111   -0.79068462  0.10227666    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.28162078  0.06162797
+ -0.78492177   0.19553628    -0.05201910  -0.21592044     0.00000000   0.00000000
+ -0.05201910  -0.21592044    -0.78608188   0.10205005     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.27991436   0.06131718
     2    1
- -0.78758173 -0.19681686    0.05313088 -0.21955111    0.00000000  0.00000000
-  0.05313088 -0.21955111   -0.79068462 -0.10227666    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.28162078 -0.06162797
+ -0.78492177  -0.19553628    -0.05201910   0.21592044     0.00000000   0.00000000
+ -0.05201910   0.21592044    -0.78608188  -0.10205005     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.27991436  -0.06131718
     2    2
-  1.39982582 -0.00000000    0.07539140 -0.01199091    0.00000000  0.00000000
-  0.07539140  0.01199091    1.10716619  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.31249414  0.00000000
+  1.40030772   0.00000000    -0.07625077   0.01285174     0.00000000   0.00000000
+ -0.07625077  -0.01285174     1.10425952   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.31520930   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.200000000  -0.230940108   0.000000000 ) 
+     q = (   -0.300000000   0.057735027   0.000000000 ) 
 
     1    1
-  1.24562196  0.00000000   -0.16442103  0.01199091    0.00000000  0.00000000
- -0.16442103 -0.01199091    1.26137005  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.31249414  0.00000000
+  1.40030772   0.00000000    -0.07625077   0.01285174     0.00000000   0.00000000
+ -0.07625077  -0.01285174     1.10425952   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.31520930   0.00000000
     1    2
- -0.41605600  0.69293986   -0.11116556 -0.10552459    0.00000000  0.00000000
- -0.11116556 -0.10552459   -0.68498554  0.47671356    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.19161199  0.21539061
+ -0.78492177  -0.19553628    -0.05201910   0.21592044     0.00000000   0.00000000
+ -0.05201910   0.21592044    -0.78608188  -0.10205005     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.27991436  -0.06131718
     2    1
- -0.41605600 -0.69293986   -0.11116556  0.10552459    0.00000000  0.00000000
- -0.11116556  0.10552459   -0.68498554 -0.47671356    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.19161199 -0.21539061
+ -0.78492177   0.19553628    -0.05201910  -0.21592044     0.00000000   0.00000000
+ -0.05201910  -0.21592044    -0.78608188   0.10205005     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.27991436   0.06131718
     2    2
-  1.24562196 -0.00000000   -0.16442103 -0.01199091    0.00000000  0.00000000
- -0.16442103  0.01199091    1.26137005 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.31249414  0.00000000
+  1.40030772   0.00000000    -0.07625077  -0.01285174     0.00000000   0.00000000
+ -0.07625077   0.01285174     1.10425952   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.31520930   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.200000000  -0.230940108   0.000000000 ) 
+     q = (   -0.100000000   0.288675135   0.000000000 ) 
 
     1    1
-  1.24562196  0.00000000    0.16442103 -0.01199091    0.00000000  0.00000000
-  0.16442103  0.01199091    1.26137005  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.31249414  0.00000000
+  1.11223647   0.00000000    -0.09006725  -0.01285174     0.00000000   0.00000000
+ -0.09006725   0.01285174     1.39233077   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.31520930   0.00000000
     1    2
- -0.41605600  0.69293986    0.11116556  0.10552459    0.00000000  0.00000000
-  0.11116556  0.10552459   -0.68498554  0.47671356    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.19161199  0.21539061
+ -0.19818673  -0.80920390    -0.05629465   0.04511111     0.00000000   0.00000000
+ -0.05629465   0.04511111    -0.57030152  -0.59295012     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.14481440  -0.24726632
     2    1
- -0.41605600 -0.69293986    0.11116556 -0.10552459    0.00000000  0.00000000
-  0.11116556 -0.10552459   -0.68498554 -0.47671356    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.19161199 -0.21539061
+ -0.19818673   0.80920390    -0.05629465  -0.04511111     0.00000000   0.00000000
+ -0.05629465  -0.04511111    -0.57030152   0.59295012     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.14481440   0.24726632
     2    2
-  1.24562196 -0.00000000    0.16442103  0.01199091    0.00000000  0.00000000
-  0.16442103 -0.01199091    1.26137005 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.31249414  0.00000000
+  1.11223647   0.00000000    -0.09006725   0.01285174     0.00000000   0.00000000
+ -0.09006725  -0.01285174     1.39233077   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.31520930   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.300000000  -0.057735027   0.000000000 ) 
+     q = (   -0.200000000   0.230940108   0.000000000 ) 
 
     1    1
-  1.39982582  0.00000000   -0.07539140 -0.01199091    0.00000000  0.00000000
- -0.07539140  0.01199091    1.10716619  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.31249414  0.00000000
+  1.24430668   0.00000000    -0.16631801  -0.01285174     0.00000000   0.00000000
+ -0.16631801   0.01285174     1.26026057   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.31520930   0.00000000
     1    2
- -0.78758173  0.19681686   -0.05313088 -0.21955111    0.00000000  0.00000000
- -0.05313088 -0.21955111   -0.79068462  0.10227666    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.28162078  0.06162797
+ -0.41564040  -0.68814561    -0.10869997   0.10450795     0.00000000   0.00000000
+ -0.10869997   0.10450795    -0.68041139  -0.47601957     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.19041414  -0.21413617
     2    1
- -0.78758173 -0.19681686   -0.05313088  0.21955111    0.00000000  0.00000000
- -0.05313088  0.21955111   -0.79068462 -0.10227666    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.28162078 -0.06162797
+ -0.41564040   0.68814561    -0.10869997  -0.10450795     0.00000000   0.00000000
+ -0.10869997  -0.10450795    -0.68041139   0.47601957     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.19041414   0.21413617
     2    2
-  1.39982582 -0.00000000   -0.07539140  0.01199091    0.00000000  0.00000000
- -0.07539140 -0.01199091    1.10716619 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.31249414  0.00000000
+  1.24430668   0.00000000    -0.16631801   0.01285174     0.00000000   0.00000000
+ -0.16631801  -0.01285174     1.26026057   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.31520930   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.300000000   0.057735027   0.000000000 ) 
+     q = (    0.300000000   0.057735027   0.000000000 ) 
 
     1    1
-  1.39982582 -0.00000000   -0.07539140  0.01199091    0.00000000  0.00000000
- -0.07539140 -0.01199091    1.10716619 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.31249414  0.00000000
+  1.40030772   0.00000000     0.07625077  -0.01285174     0.00000000   0.00000000
+  0.07625077   0.01285174     1.10425952   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.31520930   0.00000000
     1    2
- -0.78758173 -0.19681686   -0.05313088  0.21955111    0.00000000  0.00000000
- -0.05313088  0.21955111   -0.79068462 -0.10227666    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.28162078 -0.06162797
+ -0.78492177  -0.19553628     0.05201910  -0.21592044     0.00000000   0.00000000
+  0.05201910  -0.21592044    -0.78608188  -0.10205005     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.27991436  -0.06131718
     2    1
- -0.78758173  0.19681686   -0.05313088 -0.21955111    0.00000000  0.00000000
- -0.05313088 -0.21955111   -0.79068462  0.10227666    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.28162078  0.06162797
+ -0.78492177   0.19553628     0.05201910   0.21592044     0.00000000   0.00000000
+  0.05201910   0.21592044    -0.78608188   0.10205005     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.27991436   0.06131718
     2    2
-  1.39982582  0.00000000   -0.07539140 -0.01199091    0.00000000  0.00000000
- -0.07539140  0.01199091    1.10716619  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.31249414  0.00000000
+  1.40030772   0.00000000     0.07625077   0.01285174     0.00000000   0.00000000
+  0.07625077  -0.01285174     1.10425952   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.31520930   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.200000000   0.230940108   0.000000000 ) 
+     q = (   -0.300000000  -0.057735027   0.000000000 ) 
 
     1    1
-  1.24562196 -0.00000000    0.16442103  0.01199091    0.00000000  0.00000000
-  0.16442103 -0.01199091    1.26137005 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.31249414  0.00000000
+  1.40030772   0.00000000     0.07625077   0.01285174     0.00000000   0.00000000
+  0.07625077  -0.01285174     1.10425952   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.31520930   0.00000000
     1    2
- -0.41605600 -0.69293986    0.11116556 -0.10552459    0.00000000  0.00000000
-  0.11116556 -0.10552459   -0.68498554 -0.47671356    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.19161199 -0.21539061
+ -0.78492177   0.19553628     0.05201910   0.21592044     0.00000000   0.00000000
+  0.05201910   0.21592044    -0.78608188   0.10205005     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.27991436   0.06131718
     2    1
- -0.41605600  0.69293986    0.11116556  0.10552459    0.00000000  0.00000000
-  0.11116556  0.10552459   -0.68498554  0.47671356    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.19161199  0.21539061
+ -0.78492177  -0.19553628     0.05201910  -0.21592044     0.00000000   0.00000000
+  0.05201910  -0.21592044    -0.78608188  -0.10205005     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.27991436  -0.06131718
     2    2
-  1.24562196  0.00000000    0.16442103 -0.01199091    0.00000000  0.00000000
-  0.16442103  0.01199091    1.26137005  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.31249414  0.00000000
+  1.40030772   0.00000000     0.07625077  -0.01285174     0.00000000   0.00000000
+  0.07625077   0.01285174     1.10425952   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.31520930   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.100000000  -0.288675135   0.000000000 ) 
+     q = (    0.200000000  -0.230940108   0.000000000 ) 
 
     1    1
-  1.11504023  0.00000000    0.08902964 -0.01199091    0.00000000  0.00000000
-  0.08902964  0.01199091    1.39195177 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.31249414  0.00000000
+  1.24430668   0.00000000    -0.16631801   0.01285174     0.00000000   0.00000000
+ -0.16631801  -0.01285174     1.26026057   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.31520930   0.00000000
     1    2
- -0.19723225  0.81485533    0.05767527  0.04525965    0.00000000  0.00000000
-  0.05767527  0.04525965   -0.57493371  0.59374019    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.14563729  0.24879319
+ -0.41564040   0.68814561    -0.10869997  -0.10450795     0.00000000   0.00000000
+ -0.10869997  -0.10450795    -0.68041139   0.47601957     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.19041414   0.21413617
     2    1
- -0.19723225 -0.81485533    0.05767527 -0.04525965    0.00000000  0.00000000
-  0.05767527 -0.04525965   -0.57493371 -0.59374019    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.14563729 -0.24879319
+ -0.41564040  -0.68814561    -0.10869997   0.10450795     0.00000000   0.00000000
+ -0.10869997   0.10450795    -0.68041139  -0.47601957     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.19041414  -0.21413617
     2    2
-  1.11504023  0.00000000    0.08902964  0.01199091    0.00000000  0.00000000
-  0.08902964 -0.01199091    1.39195177  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.31249414  0.00000000
+  1.24430668   0.00000000    -0.16631801  -0.01285174     0.00000000   0.00000000
+ -0.16631801   0.01285174     1.26026057   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.31520930   0.00000000
 
      Diagonalizing the dynamical matrix
 
      q = (    0.100000000   0.288675135   0.000000000 ) 
 
  **************************************************************************
-     freq (    1) =       4.892261 [THz] =     163.188262 [cm-1]
- (  0.000000  0.000000  0.000000  0.000000 -0.357220 -0.610241 ) 
- (  0.000000  0.000000  0.000000  0.000000 -0.707107  0.000000 ) 
-     freq (    2) =      15.884591 [THz] =     529.852909 [cm-1]
- ( -0.680892  0.076876  0.154183 -0.081876  0.000000  0.000000 ) 
- ( -0.105015  0.677123  0.088192 -0.150659  0.000000  0.000000 ) 
-     freq (    3) =      23.944491 [THz] =     798.702234 [cm-1]
- (  0.172060  0.047151  0.666450 -0.154974  0.000000  0.000000 ) 
- (  0.006002 -0.178303  0.345663 -0.590499  0.000000  0.000000 ) 
-     freq (    4) =      24.371252 [THz] =     812.937459 [cm-1]
- (  0.000000  0.000000  0.000000  0.000000 -0.357220 -0.610241 ) 
- (  0.000000  0.000000  0.000000  0.000000  0.707107  0.000000 ) 
-     freq (    5) =      43.616085 [THz] =    1454.876003 [cm-1]
- (  0.659455 -0.107559 -0.191487  0.129935  0.000000  0.000000 ) 
- ( -0.063438  0.665151  0.116905 -0.199709  0.000000  0.000000 ) 
-     freq (    6) =      47.212639 [THz] =    1574.844137 [cm-1]
- (  0.226347  0.031072  0.655444 -0.134886  0.000000  0.000000 ) 
- ( -0.043197  0.224349 -0.338060  0.577510  0.000000  0.000000 ) 
+     freq (    1) =       5.322808 [THz] =     177.549757 [cm-1]
+ ( -0.000000 -0.000000  0.000000  0.000000  0.357350  0.610165 ) 
+ ( -0.000000  0.000000  0.000000  0.000000  0.707107  0.000000 ) 
+     freq (    2) =      15.954846 [THz] =     532.196373 [cm-1]
+ ( -0.372340 -0.575121  0.141941  0.102231 -0.000000 -0.000000 ) 
+ ( -0.653322  0.206329  0.174541  0.011565  0.000000  0.000000 ) 
+     freq (    3) =      24.039161 [THz] =     801.860092 [cm-1]
+ ( -0.035454 -0.175039 -0.434762 -0.528286  0.000000  0.000000 ) 
+ ( -0.162883  0.073244 -0.682685 -0.045234  0.000000  0.000000 ) 
+     freq (    4) =      24.391157 [THz] =     813.601415 [cm-1]
+ ( -0.000000 -0.000000  0.000000  0.000000  0.357350  0.610165 ) 
+ ( -0.000000  0.000000  0.000000  0.000000 -0.707107  0.000000 ) 
+     freq (    5) =      43.515260 [THz] =    1451.512821 [cm-1]
+ (  0.389378  0.543065 -0.200661 -0.114890 -0.000000 -0.000000 ) 
+ ( -0.624785  0.237023  0.230718  0.015287  0.000000  0.000000 ) 
+     freq (    6) =      47.183095 [THz] =    1573.858627 [cm-1]
+ ( -0.073460 -0.216266 -0.412262 -0.527136 -0.000000 -0.000000 ) 
+ (  0.220120 -0.060946  0.667739  0.044244  0.000000  0.000000 ) 
  **************************************************************************
diff --git a/user_static/data/C/DYN_MAT/dynamical-matrix-9 b/user_static/data/C/DYN_MAT/dynamical-matrix-9
old mode 100644
new mode 100755
index 3cf2409..b122551
--- a/user_static/data/C/DYN_MAT/dynamical-matrix-9
+++ b/user_static/data/C/DYN_MAT/dynamical-matrix-9
@@ -1,11 +1,11 @@
 Dynamical matrix file
-                                                                           
-  1    2  0  4.6600075  0.0000000  0.0000000  0.0000000  0.0000000  0.0000000
+AiiDA calculation                                                          
+  1    2   0   4.6600075   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 Basis vectors
       1.000000000    0.000000000    0.000000000
      -0.500000000    0.866025404    0.000000000
       0.000000000    0.000000000    8.110399659
-           1  'C   '    10947.3567922507     
+           1  'C   '    10947.3568039781     
     1    1      0.0000000000      0.5773502692      4.0551998718
     2    1      0.0000000000      0.0000000000      4.0551997876
 
@@ -14,274 +14,274 @@ Basis vectors
      q = (    0.100000000   0.404145188   0.000000000 ) 
 
     1    1
-  1.09715742  0.00000000    0.06280554  0.00644558    0.00000000  0.00000000
-  0.06280554 -0.00644558    1.50862513 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.29168939  0.00000000
+  1.09374405   0.00000000     0.06361536   0.00794749     0.00000000   0.00000000
+  0.06361536  -0.00794749     1.51039072   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29465759   0.00000000
     1    2
-  0.30163375 -0.65515262    0.06110811  0.00447832    0.00000000  0.00000000
-  0.06110811  0.00447832   -0.25737761 -0.47278502    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.01764921 -0.21120265
+  0.29751877  -0.65065561     0.05993840   0.00375123     0.00000000   0.00000000
+  0.05993840   0.00375123    -0.25318993  -0.47202245     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.01765866  -0.20989946
     2    1
-  0.30163375  0.65515262    0.06110811 -0.00447832    0.00000000  0.00000000
-  0.06110811 -0.00447832   -0.25737761  0.47278502    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.01764921  0.21120265
+  0.29751877   0.65065561     0.05993840  -0.00375123     0.00000000   0.00000000
+  0.05993840  -0.00375123    -0.25318993   0.47202245     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.01765866   0.20989946
     2    2
-  1.09715742  0.00000000    0.06280554 -0.00644558    0.00000000  0.00000000
-  0.06280554  0.00644558    1.50862513  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.29168939  0.00000000
+  1.09374405   0.00000000     0.06361536  -0.00794749     0.00000000   0.00000000
+  0.06361536   0.00794749     1.51039072   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29465759   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.100000000   0.404145188   0.000000000 ) 
+     q = (    0.300000000   0.288675135   0.000000000 ) 
 
     1    1
-  1.09715742  0.00000000   -0.06280554 -0.00644558    0.00000000  0.00000000
- -0.06280554  0.00644558    1.50862513  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.29168939  0.00000000
+  1.35113654   0.00000000     0.21222098   0.00794749     0.00000000   0.00000000
+  0.21222098  -0.00794749     1.25299823   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29465759   0.00000000
     1    2
-  0.30163375 -0.65515262   -0.06110811 -0.00447832    0.00000000  0.00000000
- -0.06110811 -0.00447832   -0.25737761 -0.47278502    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.01764921 -0.21120265
+ -0.17016045  -0.51903928     0.21524362  -0.05845487     0.00000000   0.00000000
+  0.21524362  -0.05845487    -0.52559594  -0.36317052     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.10908965  -0.18019173
     2    1
-  0.30163375  0.65515262   -0.06110811  0.00447832    0.00000000  0.00000000
- -0.06110811  0.00447832   -0.25737761  0.47278502    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.01764921  0.21120265
+ -0.17016045   0.51903928     0.21524362   0.05845487     0.00000000   0.00000000
+  0.21524362   0.05845487    -0.52559594   0.36317052     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.10908965   0.18019173
     2    2
-  1.09715742  0.00000000   -0.06280554  0.00644558    0.00000000  0.00000000
- -0.06280554 -0.00644558    1.50862513 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.29168939  0.00000000
+  1.35113654   0.00000000     0.21222098  -0.00794749     0.00000000   0.00000000
+  0.21222098   0.00794749     1.25299823   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29465759   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.100000000  -0.404145188   0.000000000 ) 
+     q = (   -0.100000000  -0.404145188   0.000000000 ) 
 
     1    1
-  1.09715742  0.00000000   -0.06280554  0.00644558    0.00000000  0.00000000
- -0.06280554 -0.00644558    1.50862513 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.29168939  0.00000000
+  1.09374405   0.00000000     0.06361536  -0.00794749     0.00000000   0.00000000
+  0.06361536   0.00794749     1.51039072   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29465759   0.00000000
     1    2
-  0.30163375  0.65515262   -0.06110811  0.00447832    0.00000000  0.00000000
- -0.06110811  0.00447832   -0.25737761  0.47278502    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.01764921  0.21120265
+  0.29751877   0.65065561     0.05993840  -0.00375123     0.00000000   0.00000000
+  0.05993840  -0.00375123    -0.25318993   0.47202245     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.01765866   0.20989946
     2    1
-  0.30163375 -0.65515262   -0.06110811 -0.00447832    0.00000000  0.00000000
- -0.06110811 -0.00447832   -0.25737761 -0.47278502    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.01764921 -0.21120265
+  0.29751877  -0.65065561     0.05993840   0.00375123     0.00000000   0.00000000
+  0.05993840   0.00375123    -0.25318993  -0.47202245     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.01765866  -0.20989946
     2    2
-  1.09715742  0.00000000   -0.06280554 -0.00644558    0.00000000  0.00000000
- -0.06280554  0.00644558    1.50862513  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.29168939  0.00000000
+  1.09374405   0.00000000     0.06361536   0.00794749     0.00000000   0.00000000
+  0.06361536  -0.00794749     1.51039072   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29465759   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.300000000   0.288675135   0.000000000 ) 
+     q = (    0.100000000  -0.404145188   0.000000000 ) 
 
     1    1
-  1.35136701 -0.00000000   -0.20957352 -0.00644558    0.00000000  0.00000000
- -0.20957352  0.00644558    1.25441554  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.29168939  0.00000000
+  1.09374405   0.00000000    -0.06361536   0.00794749     0.00000000   0.00000000
+ -0.06361536  -0.00794749     1.51039072   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29465759   0.00000000
     1    2
- -0.16899937 -0.52275778   -0.21884318  0.05862194    0.00000000  0.00000000
- -0.21884318  0.05862194   -0.52978971 -0.36374984    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.10986330 -0.18124048
+  0.29751877   0.65065561    -0.05993840   0.00375123     0.00000000   0.00000000
+ -0.05993840   0.00375123    -0.25318993   0.47202245     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.01765866   0.20989946
     2    1
- -0.16899937  0.52275778   -0.21884318 -0.05862194    0.00000000  0.00000000
- -0.21884318 -0.05862194   -0.52978971  0.36374984    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.10986330  0.18124048
+  0.29751877  -0.65065561    -0.05993840  -0.00375123     0.00000000   0.00000000
+ -0.05993840  -0.00375123    -0.25318993  -0.47202245     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.01765866  -0.20989946
     2    2
-  1.35136701  0.00000000   -0.20957352  0.00644558    0.00000000  0.00000000
- -0.20957352 -0.00644558    1.25441554 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.29168939  0.00000000
+  1.09374405   0.00000000    -0.06361536  -0.00794749     0.00000000   0.00000000
+ -0.06361536   0.00794749     1.51039072   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29465759   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.400000000   0.115470054   0.000000000 ) 
+     q = (   -0.300000000  -0.288675135   0.000000000 ) 
 
     1    1
-  1.46014940 -0.00000000    0.14676797 -0.00644558    0.00000000  0.00000000
-  0.14676797  0.00644558    1.14563315  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.29168939  0.00000000
+  1.35113654   0.00000000     0.21222098  -0.00794749     0.00000000   0.00000000
+  0.21222098   0.00794749     1.25299823   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29465759   0.00000000
     1    2
- -0.46932272 -0.22052558    0.15721505 -0.23556009    0.00000000  0.00000000
-  0.15721505 -0.23556009   -0.61708562 -0.08593624    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.19541176 -0.08205060
+ -0.17016045   0.51903928     0.21524362   0.05845487     0.00000000   0.00000000
+  0.21524362   0.05845487    -0.52559594   0.36317052     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.10908965   0.18019173
     2    1
- -0.46932272  0.22052558    0.15721505  0.23556009    0.00000000  0.00000000
-  0.15721505  0.23556009   -0.61708562  0.08593624    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.19541176  0.08205060
+ -0.17016045  -0.51903928     0.21524362  -0.05845487     0.00000000   0.00000000
+  0.21524362  -0.05845487    -0.52559594  -0.36317052     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.10908965  -0.18019173
     2    2
-  1.46014940  0.00000000    0.14676797  0.00644558    0.00000000  0.00000000
-  0.14676797 -0.00644558    1.14563315 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.29168939  0.00000000
+  1.35113654   0.00000000     0.21222098   0.00794749     0.00000000   0.00000000
+  0.21222098  -0.00794749     1.25299823   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29465759   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.400000000  -0.115470054   0.000000000 ) 
+     q = (    0.400000000  -0.115470054   0.000000000 ) 
 
     1    1
-  1.46014940  0.00000000    0.14676797  0.00644558    0.00000000  0.00000000
-  0.14676797 -0.00644558    1.14563315 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.29168939  0.00000000
+  1.46132157   0.00000000    -0.14860562  -0.00794749     0.00000000   0.00000000
+ -0.14860562   0.00794749     1.14281321   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29465759   0.00000000
     1    2
- -0.46932272  0.22052558    0.15721505  0.23556009    0.00000000  0.00000000
-  0.15721505  0.23556009   -0.61708562  0.08593624    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.19541176  0.08205060
+ -0.46864803   0.21915078    -0.15473119  -0.23197202     0.00000000   0.00000000
+ -0.15473119  -0.23197202    -0.61278062   0.08561659     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.19416943   0.08165688
     2    1
- -0.46932272 -0.22052558    0.15721505 -0.23556009    0.00000000  0.00000000
-  0.15721505 -0.23556009   -0.61708562 -0.08593624    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.19541176 -0.08205060
+ -0.46864803  -0.21915078    -0.15473119   0.23197202     0.00000000   0.00000000
+ -0.15473119   0.23197202    -0.61278062  -0.08561659     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.19416943  -0.08165688
     2    2
-  1.46014940 -0.00000000    0.14676797 -0.00644558    0.00000000  0.00000000
-  0.14676797  0.00644558    1.14563315  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.29168939  0.00000000
+  1.46132157   0.00000000    -0.14860562   0.00794749     0.00000000   0.00000000
+ -0.14860562  -0.00794749     1.14281321   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29465759   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.300000000  -0.288675135   0.000000000 ) 
+     q = (   -0.400000000   0.115470054   0.000000000 ) 
 
     1    1
-  1.35136701  0.00000000   -0.20957352  0.00644558    0.00000000  0.00000000
- -0.20957352 -0.00644558    1.25441554 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.29168939  0.00000000
+  1.46132157   0.00000000    -0.14860562   0.00794749     0.00000000   0.00000000
+ -0.14860562  -0.00794749     1.14281321   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29465759   0.00000000
     1    2
- -0.16899937  0.52275778   -0.21884318 -0.05862194    0.00000000  0.00000000
- -0.21884318 -0.05862194   -0.52978971  0.36374984    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.10986330  0.18124048
+ -0.46864803  -0.21915078    -0.15473119   0.23197202     0.00000000   0.00000000
+ -0.15473119   0.23197202    -0.61278062  -0.08561659     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.19416943  -0.08165688
     2    1
- -0.16899937 -0.52275778   -0.21884318  0.05862194    0.00000000  0.00000000
- -0.21884318  0.05862194   -0.52978971 -0.36374984    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.10986330 -0.18124048
+ -0.46864803   0.21915078    -0.15473119  -0.23197202     0.00000000   0.00000000
+ -0.15473119  -0.23197202    -0.61278062   0.08561659     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.19416943   0.08165688
     2    2
-  1.35136701 -0.00000000   -0.20957352 -0.00644558    0.00000000  0.00000000
- -0.20957352  0.00644558    1.25441554  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.29168939  0.00000000
+  1.46132157   0.00000000    -0.14860562  -0.00794749     0.00000000   0.00000000
+ -0.14860562   0.00794749     1.14281321   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29465759   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.300000000  -0.288675135   0.000000000 ) 
+     q = (   -0.100000000   0.404145188   0.000000000 ) 
 
     1    1
-  1.35136701  0.00000000    0.20957352 -0.00644558    0.00000000  0.00000000
-  0.20957352  0.00644558    1.25441554  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.29168939  0.00000000
+  1.09374405   0.00000000    -0.06361536  -0.00794749     0.00000000   0.00000000
+ -0.06361536   0.00794749     1.51039072   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29465759   0.00000000
     1    2
- -0.16899937  0.52275778    0.21884318  0.05862194    0.00000000  0.00000000
-  0.21884318  0.05862194   -0.52978971  0.36374984    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.10986330  0.18124048
+  0.29751877  -0.65065561    -0.05993840  -0.00375123     0.00000000   0.00000000
+ -0.05993840  -0.00375123    -0.25318993  -0.47202245     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.01765866  -0.20989946
     2    1
- -0.16899937 -0.52275778    0.21884318 -0.05862194    0.00000000  0.00000000
-  0.21884318 -0.05862194   -0.52978971 -0.36374984    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.10986330 -0.18124048
+  0.29751877   0.65065561    -0.05993840   0.00375123     0.00000000   0.00000000
+ -0.05993840   0.00375123    -0.25318993   0.47202245     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.01765866   0.20989946
     2    2
-  1.35136701 -0.00000000    0.20957352  0.00644558    0.00000000  0.00000000
-  0.20957352 -0.00644558    1.25441554 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.29168939  0.00000000
+  1.09374405   0.00000000    -0.06361536   0.00794749     0.00000000   0.00000000
+ -0.06361536  -0.00794749     1.51039072   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29465759   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.400000000  -0.115470054   0.000000000 ) 
+     q = (   -0.300000000   0.288675135   0.000000000 ) 
 
     1    1
-  1.46014940  0.00000000   -0.14676797 -0.00644558    0.00000000  0.00000000
- -0.14676797  0.00644558    1.14563315  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.29168939  0.00000000
+  1.35113654   0.00000000    -0.21222098  -0.00794749     0.00000000   0.00000000
+ -0.21222098   0.00794749     1.25299823   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29465759   0.00000000
     1    2
- -0.46932272  0.22052558   -0.15721505 -0.23556009    0.00000000  0.00000000
- -0.15721505 -0.23556009   -0.61708562  0.08593624    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.19541176  0.08205060
+ -0.17016045  -0.51903928    -0.21524362   0.05845487     0.00000000   0.00000000
+ -0.21524362   0.05845487    -0.52559594  -0.36317052     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.10908965  -0.18019173
     2    1
- -0.46932272 -0.22052558   -0.15721505  0.23556009    0.00000000  0.00000000
- -0.15721505  0.23556009   -0.61708562 -0.08593624    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.19541176 -0.08205060
+ -0.17016045   0.51903928    -0.21524362  -0.05845487     0.00000000   0.00000000
+ -0.21524362  -0.05845487    -0.52559594   0.36317052     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.10908965   0.18019173
     2    2
-  1.46014940 -0.00000000   -0.14676797  0.00644558    0.00000000  0.00000000
- -0.14676797 -0.00644558    1.14563315 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.29168939  0.00000000
+  1.35113654   0.00000000    -0.21222098   0.00794749     0.00000000   0.00000000
+ -0.21222098  -0.00794749     1.25299823   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29465759   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.400000000   0.115470054   0.000000000 ) 
+     q = (    0.400000000   0.115470054   0.000000000 ) 
 
     1    1
-  1.46014940 -0.00000000   -0.14676797  0.00644558    0.00000000  0.00000000
- -0.14676797 -0.00644558    1.14563315 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.29168939  0.00000000
+  1.46132157   0.00000000     0.14860562  -0.00794749     0.00000000   0.00000000
+  0.14860562   0.00794749     1.14281321   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29465759   0.00000000
     1    2
- -0.46932272 -0.22052558   -0.15721505  0.23556009    0.00000000  0.00000000
- -0.15721505  0.23556009   -0.61708562 -0.08593624    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.19541176 -0.08205060
+ -0.46864803  -0.21915078     0.15473119  -0.23197202     0.00000000   0.00000000
+  0.15473119  -0.23197202    -0.61278062  -0.08561659     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.19416943  -0.08165688
     2    1
- -0.46932272  0.22052558   -0.15721505 -0.23556009    0.00000000  0.00000000
- -0.15721505 -0.23556009   -0.61708562  0.08593624    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.19541176  0.08205060
+ -0.46864803   0.21915078     0.15473119   0.23197202     0.00000000   0.00000000
+  0.15473119   0.23197202    -0.61278062   0.08561659     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.19416943   0.08165688
     2    2
-  1.46014940  0.00000000   -0.14676797 -0.00644558    0.00000000  0.00000000
- -0.14676797  0.00644558    1.14563315  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.29168939  0.00000000
+  1.46132157   0.00000000     0.14860562   0.00794749     0.00000000   0.00000000
+  0.14860562  -0.00794749     1.14281321   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29465759   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (    0.300000000   0.288675135   0.000000000 ) 
+     q = (   -0.400000000  -0.115470054   0.000000000 ) 
 
     1    1
-  1.35136701 -0.00000000    0.20957352  0.00644558    0.00000000  0.00000000
-  0.20957352 -0.00644558    1.25441554 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.29168939  0.00000000
+  1.46132157   0.00000000     0.14860562   0.00794749     0.00000000   0.00000000
+  0.14860562  -0.00794749     1.14281321   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29465759   0.00000000
     1    2
- -0.16899937 -0.52275778    0.21884318 -0.05862194    0.00000000  0.00000000
-  0.21884318 -0.05862194   -0.52978971 -0.36374984    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.10986330 -0.18124048
+ -0.46864803   0.21915078     0.15473119   0.23197202     0.00000000   0.00000000
+  0.15473119   0.23197202    -0.61278062   0.08561659     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.19416943   0.08165688
     2    1
- -0.16899937  0.52275778    0.21884318  0.05862194    0.00000000  0.00000000
-  0.21884318  0.05862194   -0.52978971  0.36374984    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.10986330  0.18124048
+ -0.46864803  -0.21915078     0.15473119  -0.23197202     0.00000000   0.00000000
+  0.15473119  -0.23197202    -0.61278062  -0.08561659     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.19416943  -0.08165688
     2    2
-  1.35136701  0.00000000    0.20957352 -0.00644558    0.00000000  0.00000000
-  0.20957352  0.00644558    1.25441554  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.29168939  0.00000000
+  1.46132157   0.00000000     0.14860562  -0.00794749     0.00000000   0.00000000
+  0.14860562   0.00794749     1.14281321   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29465759   0.00000000
 
      Dynamical  Matrix in cartesian axes
 
-     q = (   -0.100000000  -0.404145188   0.000000000 ) 
+     q = (    0.300000000  -0.288675135   0.000000000 ) 
 
     1    1
-  1.09715742  0.00000000    0.06280554 -0.00644558    0.00000000  0.00000000
-  0.06280554  0.00644558    1.50862513  0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.29168939  0.00000000
+  1.35113654   0.00000000    -0.21222098   0.00794749     0.00000000   0.00000000
+ -0.21222098  -0.00794749     1.25299823   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29465759   0.00000000
     1    2
-  0.30163375  0.65515262    0.06110811 -0.00447832    0.00000000  0.00000000
-  0.06110811 -0.00447832   -0.25737761  0.47278502    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.01764921  0.21120265
+ -0.17016045   0.51903928    -0.21524362  -0.05845487     0.00000000   0.00000000
+ -0.21524362  -0.05845487    -0.52559594   0.36317052     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.10908965   0.18019173
     2    1
-  0.30163375 -0.65515262    0.06110811  0.00447832    0.00000000  0.00000000
-  0.06110811  0.00447832   -0.25737761 -0.47278502    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000   -0.01764921 -0.21120265
+ -0.17016045  -0.51903928    -0.21524362   0.05845487     0.00000000   0.00000000
+ -0.21524362   0.05845487    -0.52559594  -0.36317052     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000    -0.10908965  -0.18019173
     2    2
-  1.09715742  0.00000000    0.06280554  0.00644558    0.00000000  0.00000000
-  0.06280554 -0.00644558    1.50862513 -0.00000000    0.00000000  0.00000000
-  0.00000000  0.00000000    0.00000000  0.00000000    0.29168939  0.00000000
+  1.35113654   0.00000000    -0.21222098  -0.00794749     0.00000000   0.00000000
+ -0.21222098   0.00794749     1.25299823   0.00000000     0.00000000   0.00000000
+  0.00000000   0.00000000     0.00000000   0.00000000     0.29465759   0.00000000
 
      Diagonalizing the dynamical matrix
 
      q = (    0.100000000   0.404145188   0.000000000 ) 
 
  **************************************************************************
-     freq (    1) =       8.879476 [THz] =     296.187443 [cm-1]
- (  0.000000  0.000000 -0.000000 -0.000000  0.058884  0.704651 ) 
- (  0.000000 -0.000000 -0.000000 -0.000000  0.707107  0.000000 ) 
-     freq (    2) =      19.069292 [THz] =     636.083119 [cm-1]
- ( -0.158605 -0.684564  0.061439  0.049411 -0.000000 -0.000000 ) 
- ( -0.561588  0.422377  0.078825  0.001652  0.000000  0.000000 ) 
-     freq (    3) =      22.313897 [THz] =     744.311471 [cm-1]
- (  0.000000  0.000000  0.000000  0.000000 -0.058884 -0.704651 ) 
- (  0.000000 -0.000000  0.000000  0.000000  0.707107  0.000000 ) 
-     freq (    4) =      30.957690 [THz] =    1032.637395 [cm-1]
- ( -0.067645  0.078214  0.322544  0.620703  0.000000  0.000000 ) 
- (  0.040216 -0.095267  0.699351  0.014655 -0.000000  0.000000 ) 
-     freq (    5) =      42.357515 [THz] =    1412.894630 [cm-1]
- (  0.283416  0.625336 -0.163056 -0.045202  0.000000  0.000000 ) 
- ( -0.451113  0.517559  0.169168  0.003545 -0.000000  0.000000 ) 
-     freq (    6) =      45.124464 [THz] =    1505.190086 [cm-1]
- (  0.017203 -0.154459 -0.294100 -0.623981  0.000000  0.000000 ) 
- (  0.134060 -0.078623  0.689665  0.014452 -0.000000  0.000000 ) 
+     freq (    1) =       9.113874 [THz] =     304.006115 [cm-1]
+ ( -0.000000 -0.000000  0.000000  0.000000  0.059279  0.704618 ) 
+ ( -0.000000  0.000000  0.000000  0.000000  0.707107  0.000000 ) 
+     freq (    2) =      19.128191 [THz] =     638.047777 [cm-1]
+ (  0.156903  0.684908 -0.061424 -0.050099  0.000000  0.000000 ) 
+ (  0.563642 -0.419554 -0.079246 -0.001705  0.000000  0.000000 ) 
+     freq (    3) =      22.350869 [THz] =     745.544755 [cm-1]
+ ( -0.000000 -0.000000  0.000000  0.000000  0.059279  0.704618 ) 
+ ( -0.000000  0.000000  0.000000  0.000000 -0.707107  0.000000 ) 
+     freq (    4) =      31.035256 [THz] =    1035.224713 [cm-1]
+ ( -0.066990  0.078467  0.318525  0.622814 -0.000000  0.000000 ) 
+ (  0.041401 -0.094503  0.699377  0.015048  0.000000  0.000000 ) 
+     freq (    5) =      42.239015 [THz] =    1408.941872 [cm-1]
+ (  0.278142  0.627597 -0.162535 -0.048383  0.000000  0.000000 ) 
+ ( -0.456767  0.512451  0.169544  0.003648  0.000000  0.000000 ) 
+     freq (    6) =      45.121231 [THz] =    1505.082260 [cm-1]
+ (  0.017590 -0.155200 -0.290189 -0.625615  0.000000  0.000000 ) 
+ (  0.135107 -0.078375  0.689481  0.014835  0.000000  0.000000 ) 
  **************************************************************************
diff --git a/user_static/data/C/matdyn.frq b/user_static/data/C/matdyn.frq
new file mode 100755
index 0000000..e264fbc
--- /dev/null
+++ b/user_static/data/C/matdyn.frq
@@ -0,0 +1,123 @@
+ &plot nbnd=   6, nks=  61 /
+            0.000000  0.000000  0.000000
+   -0.0000   -0.0000    0.0000  875.6012 1553.8248 1553.8248
+            0.025000  0.014434  0.000000
+    2.8478   56.2146   86.1691  875.1460 1553.2328 1557.8351
+            0.050000  0.028868  0.000000
+   11.0658  111.6363  171.7449  873.7525 1551.1749 1568.3468
+            0.075000  0.043301  0.000000
+   23.7712  165.4696  256.1407  871.3547 1547.0184 1581.6329
+            0.100000  0.057735  0.000000
+   39.7755  216.9885  338.8359  867.8875 1540.2565 1593.6440
+            0.125000  0.072169  0.000000
+   57.9228  265.6703  419.4746  863.3149 1530.9064 1601.6958
+            0.150000  0.086603  0.000000
+   77.4033  311.2997  497.9263  857.6240 1519.5572 1605.0651
+            0.175000  0.101036  0.000000
+   97.9283  353.9508  574.2457  850.7830 1507.0670 1604.4361
+            0.200000  0.115470  0.000000
+  119.6955  393.8172  648.5363  842.6897 1494.1542 1600.8094
+            0.225000  0.129904  0.000000
+  143.1710  430.9790  720.8052  833.1441 1481.1836 1594.6605
+            0.250000  0.144338  0.000000
+  168.8210  465.2690  790.8990  821.8652 1468.2644 1585.8025
+            0.275000  0.158771  0.000000
+  196.9355  496.3512  808.5515  858.5543 1455.5162 1573.8323
+            0.300000  0.173205  0.000000
+  227.5915  523.9456  792.9614  923.5067 1443.2475 1558.6477
+            0.325000  0.187639  0.000000
+  260.6848  548.0057  774.9858  985.5735 1431.9071 1540.5879
+            0.350000  0.202073  0.000000
+  295.9267  568.6951  754.6931 1044.6648 1421.8850 1520.1368
+            0.375000  0.216506  0.000000
+  332.7610  586.1955  732.3513 1100.7503 1413.3594 1497.4934
+            0.400000  0.230940  0.000000
+  370.2179  600.5360  708.4656 1153.8396 1406.3150 1472.3806
+            0.425000  0.245374  0.000000
+  406.7076  611.6121  683.9285 1203.9892 1400.6896 1444.2314
+            0.450000  0.259808  0.000000
+  439.6172  619.3582  660.4843 1251.2865 1396.5062 1412.5826
+            0.475000  0.274241  0.000000
+  464.4142  623.8712  641.7993 1295.6911 1377.4377 1393.8934
+            0.500000  0.288675  0.000000
+  474.1378  625.3431  634.1921 1331.6007 1344.5787 1393.0008
+            0.491667  0.303109  0.000000
+  474.0693  627.4617  633.8577 1330.8962 1344.1065 1392.6756
+            0.483333  0.317543  0.000000
+  473.8652  632.8742  633.7402 1328.7984 1342.6925 1391.7703
+            0.475000  0.331976  0.000000
+  473.5318  631.2972  643.9588 1325.3520 1340.3474 1390.4706
+            0.466667  0.346410  0.000000
+  473.0866  629.2070  657.7886 1320.6269 1337.1017 1389.0032
+            0.458333  0.360844  0.000000
+  472.5657  626.6927  674.8342 1314.7113 1333.0278 1387.5306
+            0.450000  0.375278  0.000000
+  472.0320  623.8347  694.6728 1307.7058 1328.2534 1386.0546
+            0.441667  0.389711  0.000000
+  471.5792  620.6878  716.8805 1299.7178 1322.9435 1384.3763
+            0.433333  0.404145  0.000000
+  471.3317  617.2702  741.0424 1290.8601 1317.2528 1382.1290
+            0.425000  0.418579  0.000000
+  471.4390  613.5586  766.7478 1281.2530 1311.2754 1378.8652
+            0.416667  0.433013  0.000000
+  472.0646  609.4913  793.5771 1271.0321 1305.0186 1374.1643
+            0.408333  0.447446  0.000000
+  473.3725  604.9779  821.0855 1260.3610 1298.4096 1367.7376
+            0.400000  0.461880  0.000000
+  475.5135  599.9135  848.7877 1249.4500 1291.3298 1359.5121
+            0.391667  0.476314  0.000000
+  478.6137  594.1943  876.1434 1238.5814 1283.6624 1349.6799
+            0.383333  0.490748  0.000000
+  482.7690  587.7319  902.5395 1228.1431 1275.3380 1338.7061
+            0.375000  0.505181  0.000000
+  488.0439  580.4638  927.2643 1218.6703 1266.3639 1327.2904
+            0.366667  0.519615  0.000000
+  494.4753  572.3579  949.4732 1210.8909 1256.8251 1316.2918
+            0.358333  0.534049  0.000000
+  502.0788  563.4125  968.1726 1205.7431 1246.8555 1306.6237
+            0.350000  0.548483  0.000000
+  510.8543  553.6511  982.2920 1204.2930 1236.5949 1299.1289
+            0.341667  0.562917  0.000000
+  520.7878  543.1142  990.9383 1207.4602 1226.1565 1294.4431
+            0.333333  0.577350  0.000000
+  531.8498  531.8498  993.7707 1215.6152 1215.6152 1292.8755
+            0.316667  0.548483  0.000000
+  507.3219  557.1320  984.0394 1194.2468 1244.8225 1298.4934
+            0.300000  0.519615  0.000000
+  480.3483  585.9369  959.8712 1171.7796 1284.6108 1312.1080
+            0.283333  0.490748  0.000000
+  451.0676  616.9724  926.9393 1146.5408 1328.1108 1328.3404
+            0.266667  0.461880  0.000000
+  419.5555  648.6099  888.3318 1116.9398 1343.6691 1371.0532
+            0.250000  0.433013  0.000000
+  385.9318  679.3139  845.8455 1082.4179 1357.5535 1411.2558
+            0.233333  0.404145  0.000000
+  350.4253  708.0428  800.6693 1043.4047 1371.3105 1448.0556
+            0.216667  0.375278  0.000000
+  313.4233  734.3718  753.4755 1000.3961 1386.1963 1481.5022
+            0.200000  0.346410  0.000000
+  275.5624  704.4326  758.2977  953.0878 1402.2735 1511.4481
+            0.183333  0.317543  0.000000
+  237.8407  653.4174  779.9067  900.4136 1418.6643 1537.1704
+            0.166667  0.288675  0.000000
+  201.6214  600.3651  799.1567  841.4178 1434.6023 1557.8581
+            0.150000  0.259808  0.000000
+  168.3677  545.5018  776.0978  815.8982 1450.2025 1573.4824
+            0.133333  0.230940  0.000000
+  139.0788  489.2885  705.4479  830.0521 1466.2987 1585.0885
+            0.116667  0.202073  0.000000
+  113.7133  432.1435  630.6961  841.7488 1483.5470 1593.9759
+            0.100000  0.173205  0.000000
+   91.1516  374.1785  552.4249  851.3011 1501.5694 1600.3183
+            0.083333  0.144338  0.000000
+   69.9711  315.1673  470.3342  859.0477 1518.8366 1602.5526
+            0.066667  0.115470  0.000000
+   49.5133  254.7676  383.7903  865.2127 1533.3865 1598.4601
+            0.050000  0.086603  0.000000
+   30.4351  192.8048  292.6042  869.8884 1543.8520 1587.4507
+            0.033333  0.057735  0.000000
+   14.4839  129.4110  197.3943  873.1221 1550.0898 1572.3639
+            0.016667  0.028868  0.000000
+    3.7793   64.9732   99.3871  874.9932 1553.0218 1559.1140
+            0.000000  0.000000  0.000000
+   -0.0000   -0.0000    0.0000  875.6012 1553.8248 1553.8248
diff --git a/user_static/data/C/matdyn.frq.gp b/user_static/data/C/matdyn.frq.gp
new file mode 100755
index 0000000..a9b7b6e
--- /dev/null
+++ b/user_static/data/C/matdyn.frq.gp
@@ -0,0 +1,61 @@
+  0.000000      -0.0000   -0.0000    0.0000  875.6012 1553.8248 1553.8248
+  0.028868       2.8478   56.2146   86.1691  875.1460 1553.2328 1557.8351
+  0.057735      11.0658  111.6363  171.7449  873.7525 1551.1749 1568.3468
+  0.086603      23.7712  165.4696  256.1407  871.3547 1547.0184 1581.6329
+  0.115470      39.7755  216.9885  338.8359  867.8875 1540.2565 1593.6440
+  0.144338      57.9228  265.6703  419.4746  863.3149 1530.9064 1601.6958
+  0.173205      77.4033  311.2997  497.9263  857.6240 1519.5572 1605.0651
+  0.202073      97.9283  353.9508  574.2457  850.7830 1507.0670 1604.4361
+  0.230940     119.6955  393.8172  648.5363  842.6897 1494.1542 1600.8094
+  0.259808     143.1710  430.9790  720.8052  833.1441 1481.1836 1594.6605
+  0.288675     168.8210  465.2690  790.8990  821.8652 1468.2644 1585.8025
+  0.317543     196.9355  496.3512  808.5515  858.5543 1455.5162 1573.8323
+  0.346410     227.5915  523.9456  792.9614  923.5067 1443.2475 1558.6477
+  0.375278     260.6848  548.0057  774.9858  985.5735 1431.9071 1540.5879
+  0.404145     295.9267  568.6951  754.6931 1044.6648 1421.8850 1520.1368
+  0.433013     332.7610  586.1955  732.3513 1100.7503 1413.3594 1497.4934
+  0.461880     370.2179  600.5360  708.4656 1153.8396 1406.3150 1472.3806
+  0.490748     406.7076  611.6121  683.9285 1203.9892 1400.6896 1444.2314
+  0.519615     439.6172  619.3582  660.4843 1251.2865 1396.5062 1412.5826
+  0.548483     464.4142  623.8712  641.7993 1295.6911 1377.4377 1393.8934
+  0.577350     474.1378  625.3431  634.1921 1331.6007 1344.5787 1393.0008
+  0.594017     474.0693  627.4617  633.8577 1330.8962 1344.1065 1392.6756
+  0.610684     473.8652  632.8742  633.7402 1328.7984 1342.6925 1391.7703
+  0.627350     473.5318  631.2972  643.9588 1325.3520 1340.3474 1390.4706
+  0.644017     473.0866  629.2070  657.7886 1320.6269 1337.1017 1389.0032
+  0.660684     472.5657  626.6927  674.8342 1314.7113 1333.0278 1387.5306
+  0.677350     472.0320  623.8347  694.6728 1307.7058 1328.2534 1386.0546
+  0.694017     471.5792  620.6878  716.8805 1299.7178 1322.9435 1384.3763
+  0.710684     471.3317  617.2702  741.0424 1290.8601 1317.2528 1382.1290
+  0.727350     471.4390  613.5586  766.7478 1281.2530 1311.2754 1378.8652
+  0.744017     472.0646  609.4913  793.5771 1271.0321 1305.0186 1374.1643
+  0.760684     473.3725  604.9779  821.0855 1260.3610 1298.4096 1367.7376
+  0.777350     475.5135  599.9135  848.7877 1249.4500 1291.3298 1359.5121
+  0.794017     478.6137  594.1943  876.1434 1238.5814 1283.6624 1349.6799
+  0.810684     482.7690  587.7319  902.5395 1228.1431 1275.3380 1338.7061
+  0.827350     488.0439  580.4638  927.2643 1218.6703 1266.3639 1327.2904
+  0.844017     494.4753  572.3579  949.4732 1210.8909 1256.8251 1316.2918
+  0.860684     502.0788  563.4125  968.1726 1205.7431 1246.8555 1306.6237
+  0.877350     510.8543  553.6511  982.2920 1204.2930 1236.5949 1299.1289
+  0.894017     520.7878  543.1142  990.9383 1207.4602 1226.1565 1294.4431
+  0.910684     531.8498  531.8498  993.7707 1215.6152 1215.6152 1292.8755
+  0.944017     507.3219  557.1320  984.0394 1194.2468 1244.8225 1298.4934
+  0.977350     480.3483  585.9369  959.8712 1171.7796 1284.6108 1312.1080
+  1.010684     451.0676  616.9724  926.9393 1146.5408 1328.1108 1328.3404
+  1.044017     419.5555  648.6099  888.3318 1116.9398 1343.6691 1371.0532
+  1.077350     385.9318  679.3139  845.8455 1082.4179 1357.5535 1411.2558
+  1.110684     350.4253  708.0428  800.6693 1043.4047 1371.3105 1448.0556
+  1.144017     313.4233  734.3718  753.4755 1000.3961 1386.1963 1481.5022
+  1.177350     275.5624  704.4326  758.2977  953.0878 1402.2735 1511.4481
+  1.210684     237.8407  653.4174  779.9067  900.4136 1418.6643 1537.1704
+  1.244017     201.6214  600.3651  799.1567  841.4178 1434.6023 1557.8581
+  1.277350     168.3677  545.5018  776.0978  815.8982 1450.2025 1573.4824
+  1.310684     139.0788  489.2885  705.4479  830.0521 1466.2987 1585.0885
+  1.344017     113.7133  432.1435  630.6961  841.7488 1483.5470 1593.9759
+  1.377350      91.1516  374.1785  552.4249  851.3011 1501.5694 1600.3183
+  1.410684      69.9711  315.1673  470.3342  859.0477 1518.8366 1602.5526
+  1.444017      49.5133  254.7676  383.7903  865.2127 1533.3865 1598.4601
+  1.477350      30.4351  192.8048  292.6042  869.8884 1543.8520 1587.4507
+  1.510684      14.4839  129.4110  197.3943  873.1221 1550.0898 1572.3639
+  1.544017       3.7793   64.9732   99.3871  874.9932 1553.0218 1559.1140
+  1.577350      -0.0000   -0.0000    0.0000  875.6012 1553.8248 1553.8248
diff --git a/user_static/data/C/matdyn.in b/user_static/data/C/matdyn.in
old mode 100644
new mode 100755
index c6f5410..461f5fe
--- a/user_static/data/C/matdyn.in
+++ b/user_static/data/C/matdyn.in
@@ -1,9 +1,10 @@
 &INPUT
-asr = 'simple'
+asr = 'all'
+read_lr = .true.
 loto_2d = .true.
 fldos = ''
 flfrc = 'real_space_force_constants.dat'
-flfrq = ''
+flfrq = 'matdyn.frq'
 flvec = 'matdyn.modes'
 q_in_cryst_coord = .true.
 q_in_band_form = .true.
diff --git a/user_static/data/C/matdyn.modes b/user_static/data/C/matdyn.modes
old mode 100644
new mode 100755
index 0b568c0..5625e2a
--- a/user_static/data/C/matdyn.modes
+++ b/user_static/data/C/matdyn.modes
@@ -2,1402 +2,1402 @@
 
  q =       0.0000      0.0000      0.0000
  **************************************************************************
-     freq (    1) =      -0.000000 [THz] =      -0.000006 [cm-1]
- ( -0.637312   0.000000    -0.306323   0.000000     0.000000   0.000000   )
- ( -0.637312   0.000000    -0.306323   0.000000     0.000000   0.000000   )
-     freq (    2) =       0.000001 [THz] =       0.000023 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
- (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    3) =       0.000001 [THz] =       0.000025 [cm-1]
- ( -0.306323   0.000000     0.637312   0.000000     0.000000   0.000000   )
- ( -0.306323   0.000000     0.637312   0.000000     0.000000   0.000000   )
-     freq (    4) =      26.254725 [THz] =     875.763357 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
- (  0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    5) =      46.654456 [THz] =    1556.225136 [cm-1]
- ( -0.000200   0.000000     0.707107   0.000000     0.000000   0.000000   )
- (  0.000200   0.000000    -0.707107   0.000000     0.000000   0.000000   )
-     freq (    6) =      46.654456 [THz] =    1556.225136 [cm-1]
- ( -0.707107   0.000000    -0.000200   0.000000     0.000000   0.000000   )
- (  0.707107   0.000000     0.000200   0.000000     0.000000   0.000000   )
+     freq (    1) =      -0.000001 [THz] =      -0.000041 [cm-1]
+ (  0.706128   0.000000    -0.037171   0.000000    -0.001408   0.000000   )
+ (  0.706128   0.000000    -0.037171   0.000000    -0.001408   0.000000   )
+     freq (    2) =      -0.000001 [THz] =      -0.000018 [cm-1]
+ (  0.002139   0.000000     0.013843   0.000000     0.706968   0.000000   )
+ (  0.002139   0.000000     0.013843   0.000000     0.706968   0.000000   )
+     freq (    3) =       0.000001 [THz] =       0.000031 [cm-1]
+ (  0.037136   0.000000     0.705993   0.000000    -0.013937   0.000000   )
+ (  0.037136   0.000000     0.705993   0.000000    -0.013937   0.000000   )
+     freq (    4) =      26.249865 [THz] =     875.601230 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000     0.707107   0.000000   )
+ (  0.000000   0.000000    -0.000000   0.000000    -0.707107   0.000000   )
+     freq (    5) =      46.582497 [THz] =    1553.824830 [cm-1]
+ (  0.707107   0.000000     0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.707107   0.000000    -0.000000   0.000000    -0.000000   0.000000   )
+     freq (    6) =      46.582497 [THz] =    1553.824830 [cm-1]
+ (  0.000000   0.000000    -0.707107   0.000000    -0.000000   0.000000   )
+ ( -0.000000   0.000000     0.707107   0.000000    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0250      0.0144      0.0000
  **************************************************************************
-     freq (    1) =      -0.522498 [THz] =     -17.428664 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000    -0.706138  -0.037007   )
- ( -0.000000  -0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    2) =       1.601998 [THz] =      53.436914 [cm-1]
- ( -0.353190  -0.016037     0.611742   0.027777     0.000000   0.000000   )
- ( -0.353536  -0.003557     0.612341   0.006160     0.000000   0.000000   )
-     freq (    3) =       2.522544 [THz] =      84.143017 [cm-1]
- ( -0.610432  -0.048708    -0.352433  -0.028122    -0.000000  -0.000000   )
- ( -0.612341  -0.006160    -0.353536  -0.003557    -0.000000   0.000000   )
-     freq (    4) =      26.240869 [THz] =     875.301184 [cm-1]
- (  0.000000  -0.000000    -0.000000  -0.000000    -0.706138  -0.037007   )
+     freq (    1) =       0.085374 [THz] =       2.847772 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000     0.706138   0.037006   )
+ ( -0.000000   0.000000    -0.000000   0.000000     0.707107   0.000000   )
+     freq (    2) =       1.685271 [THz] =      56.214599 [cm-1]
+ ( -0.353520  -0.004880     0.612314   0.008452     0.000000   0.000000   )
+ ( -0.353469   0.007728     0.612226  -0.013386     0.000000   0.000000   )
+     freq (    3) =       2.583283 [THz] =      86.169062 [cm-1]
+ (  0.146026   0.594707     0.084308   0.343354    -0.000000   0.000000   )
+ (  0.186809   0.583183     0.107854   0.336701     0.000000   0.000000   )
+     freq (    4) =      26.236217 [THz] =     875.146006 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000    -0.706138  -0.037006   )
  ( -0.000000  -0.000000    -0.000000  -0.000000     0.707107   0.000000   )
-     freq (    5) =      46.637000 [THz] =    1555.642854 [cm-1]
- ( -0.353190  -0.016037     0.611742   0.027777     0.000000   0.000000   )
- (  0.353536   0.003557    -0.612341  -0.006160     0.000000   0.000000   )
-     freq (    6) =      46.774064 [THz] =    1560.214849 [cm-1]
- (  0.610432   0.048708     0.352433   0.028122     0.000000   0.000000   )
- ( -0.612341  -0.006160    -0.353536  -0.003557     0.000000   0.000000   )
+     freq (    5) =      46.564747 [THz] =    1553.232767 [cm-1]
+ (  0.251296   0.248697    -0.435258  -0.430756     0.000000   0.000000   )
+ ( -0.260004  -0.239579     0.450340   0.414963    -0.000000   0.000000   )
+     freq (    6) =      46.702721 [THz] =    1557.835078 [cm-1]
+ ( -0.038174   0.611181    -0.022040   0.352866     0.000000   0.000000   )
+ ( -0.004189  -0.612358    -0.002418  -0.353545     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0500      0.0289      0.0000
  **************************************************************************
-     freq (    1) =      -0.970337 [THz] =     -32.366964 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000    -0.703233  -0.073912   )
- (  0.000000   0.000000    -0.000000  -0.000000    -0.707107   0.000000   )
-     freq (    2) =       3.198498 [THz] =     106.690423 [cm-1]
- ( -0.352123  -0.031773     0.609895   0.055033    -0.000000  -0.000000   )
- ( -0.353485  -0.006942     0.612254   0.012024    -0.000000   0.000000   )
-     freq (    3) =       5.039347 [THz] =     168.094523 [cm-1]
- ( -0.604569  -0.097449    -0.349048  -0.056262     0.000000   0.000000   )
- ( -0.612254  -0.012024    -0.353485  -0.006942     0.000000   0.000000   )
-     freq (    4) =      26.198511 [THz] =     873.888262 [cm-1]
- ( -0.000000   0.000000     0.000000   0.000000    -0.703233  -0.073912   )
- (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    5) =      46.576196 [THz] =    1553.614652 [cm-1]
- (  0.352123   0.031773    -0.609895  -0.055033     0.000000   0.000000   )
- ( -0.353485  -0.006942     0.612254   0.012024     0.000000   0.000000   )
-     freq (    6) =      47.087436 [THz] =    1570.667783 [cm-1]
- ( -0.604569  -0.097449    -0.349048  -0.056262     0.000000   0.000000   )
- (  0.612254   0.012024     0.353485   0.006942     0.000000   0.000000   )
+     freq (    1) =       0.331745 [THz] =      11.065830 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000     0.703233   0.073911   )
+ ( -0.000000   0.000000    -0.000000   0.000000     0.707107   0.000000   )
+     freq (    2) =       3.346773 [THz] =     111.636316 [cm-1]
+ ( -0.352969  -0.020314     0.611361   0.035184    -0.000000  -0.000000   )
+ ( -0.353521   0.004789     0.612316  -0.008295    -0.000000   0.000000   )
+     freq (    3) =       5.148783 [THz] =     171.744909 [cm-1]
+ (  0.235576   0.565247     0.136010   0.326346    -0.000000   0.000000   )
+ (  0.311887   0.526998     0.180068   0.304262     0.000000   0.000000   )
+     freq (    4) =      26.194440 [THz] =     873.752479 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000    -0.703233  -0.073911   )
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.707107   0.000000   )
+     freq (    5) =      46.503054 [THz] =    1551.174928 [cm-1]
+ ( -0.048212  -0.350251     0.083505   0.606652     0.000000  -0.000000   )
+ (  0.072949   0.345946    -0.126351  -0.599196     0.000000   0.000000   )
+     freq (    6) =      47.017853 [THz] =    1568.346772 [cm-1]
+ ( -0.076315   0.607599    -0.044060   0.350797     0.000000   0.000000   )
+ ( -0.008915  -0.612308    -0.005147  -0.353516     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0750      0.0433      0.0000
  **************************************************************************
-     freq (    1) =      -1.270357 [THz] =     -42.374560 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000    -0.698398  -0.110634   )
- (  0.000000   0.000000    -0.000000  -0.000000    -0.707107   0.000000   )
-     freq (    2) =       4.776957 [THz] =     159.342145 [cm-1]
- ( -0.347038  -0.067564     0.601087   0.117024    -0.000000  -0.000000   )
- ( -0.352189  -0.031028     0.610010   0.053742    -0.000000   0.000000   )
-     freq (    3) =       7.540357 [THz] =     251.519228 [cm-1]
- ( -0.584955  -0.181184    -0.337724  -0.104607     0.000000   0.000000   )
- ( -0.610010  -0.053742    -0.352189  -0.031028     0.000000   0.000000   )
-     freq (    4) =      26.125723 [THz] =     871.460305 [cm-1]
- ( -0.000000   0.000000     0.000000   0.000000    -0.698398  -0.110634   )
+     freq (    1) =       0.712642 [THz] =      23.771194 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000     0.698399   0.110632   )
  (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    5) =      46.453087 [THz] =    1549.508205 [cm-1]
- (  0.347038   0.067564    -0.601087  -0.117024     0.000000   0.000000   )
- ( -0.352189  -0.031028     0.610010   0.053742     0.000000   0.000000   )
-     freq (    6) =      47.483042 [THz] =    1583.863780 [cm-1]
- ( -0.584955  -0.181184    -0.337724  -0.104607     0.000000   0.000000   )
- (  0.610010   0.053742     0.352189   0.031028     0.000000   0.000000   )
+     freq (    2) =       4.960655 [THz] =     165.469624 [cm-1]
+ ( -0.352614  -0.025763     0.610744   0.044623     0.000000   0.000000   )
+ ( -0.353367   0.011477     0.612050  -0.019878     0.000000   0.000000   )
+     freq (    3) =       7.678905 [THz] =     256.140711 [cm-1]
+ (  0.213794   0.573840     0.123434   0.331307    -0.000000   0.000000   )
+ (  0.329508   0.516163     0.190242   0.298007     0.000000   0.000000   )
+     freq (    4) =      26.122557 [THz] =     871.354705 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000    -0.698399  -0.110632   )
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.707107   0.000000   )
+     freq (    5) =      46.378444 [THz] =    1547.018357 [cm-1]
+ (  0.062029  -0.348070    -0.107437   0.602874     0.000000   0.000000   )
+ ( -0.025066   0.352664     0.043416  -0.610831     0.000000   0.000000   )
+     freq (    6) =      47.416162 [THz] =    1581.632908 [cm-1]
+ ( -0.114103   0.601648    -0.065878   0.347362     0.000000   0.000000   )
+ ( -0.014758  -0.612195    -0.008521  -0.353451     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1000      0.0577      0.0000
  **************************************************************************
-     freq (    1) =      -1.343271 [THz] =     -44.806694 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000    -0.691630  -0.147132   )
- ( -0.000000   0.000000     0.000000  -0.000000    -0.707107   0.000000   )
-     freq (    2) =       6.316568 [THz] =     210.698042 [cm-1]
- (  0.351338   0.039521    -0.608535  -0.068452    -0.000000  -0.000000   )
- (  0.353449  -0.008576    -0.612192   0.014854    -0.000000   0.000000   )
-     freq (    3) =      10.010741 [THz] =     333.922367 [cm-1]
- (  0.591411   0.158849     0.341451   0.091711     0.000000   0.000000   )
- (  0.612192  -0.014854     0.353449  -0.008576     0.000000   0.000000   )
-     freq (    4) =      26.020471 [THz] =     867.949476 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000     0.691630   0.147132   )
- (  0.000000  -0.000000     0.000000  -0.000000    -0.707107   0.000000   )
-     freq (    5) =      46.252495 [THz] =    1542.817180 [cm-1]
- (  0.351338   0.039521    -0.608535  -0.068452     0.000000   0.000000   )
- ( -0.353449   0.008576     0.612192  -0.014854    -0.000000   0.000000   )
-     freq (    6) =      47.839699 [THz] =    1595.760604 [cm-1]
- ( -0.591411  -0.158849    -0.341451  -0.091711     0.000000   0.000000   )
- (  0.612192  -0.014854     0.353449  -0.008576    -0.000000   0.000000   )
+     freq (    1) =       1.192440 [THz] =      39.775518 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000     0.691630   0.147134   )
+ (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
+     freq (    2) =       6.505153 [THz] =     216.988535 [cm-1]
+ ( -0.348284  -0.060815     0.603245   0.105334     0.000000   0.000000   )
+ ( -0.353333  -0.012484     0.611991   0.021622     0.000000   0.000000   )
+     freq (    3) =      10.158045 [THz] =     338.835923 [cm-1]
+ (  0.612309   0.008797     0.353517   0.005079    -0.000000   0.000000   )
+ (  0.590015  -0.163956     0.340646  -0.094660    -0.000000   0.000000   )
+     freq (    4) =      26.018612 [THz] =     867.887465 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000    -0.691630  -0.147134   )
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.707107   0.000000   )
+     freq (    5) =      46.175729 [THz] =    1540.256514 [cm-1]
+ ( -0.069895  -0.346576     0.121062   0.600287     0.000000  -0.000000   )
+ (  0.116758   0.333718    -0.202230  -0.578016     0.000000   0.000000   )
+     freq (    6) =      47.776245 [THz] =    1593.643993 [cm-1]
+ ( -0.150425   0.593609    -0.086848   0.342721     0.000000   0.000000   )
+ ( -0.022792  -0.611948    -0.013159  -0.353308     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1250      0.0722      0.0000
  **************************************************************************
-     freq (    1) =      -1.046625 [THz] =     -34.911663 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.682903  -0.183420   )
- (  0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    2) =       7.793649 [THz] =     259.968154 [cm-1]
- ( -0.348777  -0.057918     0.604100   0.100317     0.000000   0.000000   )
- ( -0.353553   0.000000     0.612372   0.000000     0.000000   0.000000   )
-     freq (    3) =      12.434682 [THz] =     414.776353 [cm-1]
- (  0.572594   0.217108     0.330587   0.125347     0.000000   0.000000   )
- (  0.612372   0.000000     0.353553   0.000000     0.000000   0.000000   )
-     freq (    4) =      25.881480 [THz] =     863.313261 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.682903  -0.183420   )
+     freq (    1) =       1.736482 [THz] =      57.922801 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000     0.682900   0.183434   )
  (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    5) =      45.974891 [THz] =    1533.557285 [cm-1]
- ( -0.348777  -0.057918     0.604100   0.100317    -0.000000  -0.000000   )
- (  0.353553   0.000000    -0.612372  -0.000000     0.000000   0.000000   )
-     freq (    6) =      48.077083 [THz] =    1603.678870 [cm-1]
- ( -0.572594  -0.217108    -0.330587  -0.125347     0.000000   0.000000   )
- (  0.612372   0.000000     0.353553   0.000000     0.000000   0.000000   )
+     freq (    2) =       7.964594 [THz] =     265.670271 [cm-1]
+ ( -0.349385  -0.054129     0.605153   0.093755    -0.000000  -0.000000   )
+ ( -0.353526   0.004385     0.612325  -0.007595    -0.000000   0.000000   )
+     freq (    3) =      12.575531 [THz] =     419.474551 [cm-1]
+ (  0.566152   0.233391     0.326868   0.134749    -0.000000  -0.000000   )
+ (  0.612095   0.018447     0.353393   0.010651    -0.000000   0.000000   )
+     freq (    4) =      25.881530 [THz] =     863.314905 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000    -0.682900  -0.183434   )
+ (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
+     freq (    5) =      45.895420 [THz] =    1530.906418 [cm-1]
+ (  0.075585  -0.345379    -0.130917   0.598215     0.000000  -0.000000   )
+ ( -0.017438   0.353123     0.030203  -0.611627     0.000000   0.000000   )
+     freq (    6) =      48.017633 [THz] =    1601.695846 [cm-1]
+ ( -0.179917   0.585346    -0.103875   0.337950     0.000000   0.000000   )
+ ( -0.038360  -0.611170    -0.022147  -0.352859     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1500      0.0866      0.0000
  **************************************************************************
-     freq (    1) =       0.875443 [THz] =      29.201651 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000     0.672163   0.219537   )
- (  0.000000   0.000000    -0.000000  -0.000000     0.707107   0.000000   )
-     freq (    2) =       9.189501 [THz] =     306.528773 [cm-1]
- (  0.344141   0.081035    -0.596070  -0.140357    -0.000000  -0.000000   )
- (  0.353225   0.015227    -0.611804  -0.026373    -0.000000   0.000000   )
-     freq (    3) =      14.800370 [THz] =     493.687210 [cm-1]
- (  0.542476   0.284112     0.313199   0.164032     0.000000   0.000000   )
- (  0.611804   0.026373     0.353225   0.015227     0.000000   0.000000   )
-     freq (    4) =      25.708235 [THz] =     857.534400 [cm-1]
- ( -0.000000  -0.000000    -0.000000  -0.000000    -0.672163  -0.219537   )
- ( -0.000000  -0.000000    -0.000000  -0.000000     0.707107   0.000000   )
-     freq (    5) =      45.637835 [THz] =    1522.314318 [cm-1]
- (  0.344141   0.081035    -0.596070  -0.140357     0.000000   0.000000   )
- ( -0.353225  -0.015227     0.611804   0.026373    -0.000000   0.000000   )
-     freq (    6) =      48.173553 [THz] =    1606.896750 [cm-1]
- ( -0.542476  -0.284112    -0.313199  -0.164032     0.000000   0.000000   )
- (  0.611804   0.026373     0.353225   0.015227    -0.000000   0.000000   )
+     freq (    1) =       2.320492 [THz] =      77.403281 [cm-1]
+ (  0.000000   0.000000     0.000000   0.000000     0.672151   0.219575   )
+ (  0.000000  -0.000000     0.000000  -0.000000     0.707107   0.000000   )
+     freq (    2) =       9.332532 [THz] =     311.299743 [cm-1]
+ ( -0.344752   0.078396     0.597128  -0.135786    -0.000000  -0.000000   )
+ ( -0.323744   0.142090     0.560742  -0.246107    -0.000000   0.000000   )
+     freq (    3) =      14.927456 [THz] =     497.926338 [cm-1]
+ (  0.604698   0.096644     0.349123   0.055798    -0.000000   0.000000   )
+ (  0.588685  -0.168673     0.339877  -0.097383    -0.000000   0.000000   )
+     freq (    4) =      25.710921 [THz] =     857.624012 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000    -0.672151  -0.219575   )
+ (  0.000000  -0.000000     0.000000  -0.000000     0.707107   0.000000   )
+     freq (    5) =      45.555180 [THz] =    1519.557236 [cm-1]
+ ( -0.176650  -0.306259     0.305967   0.530457     0.000000   0.000000   )
+ (  0.231307   0.267390    -0.400635  -0.463132    -0.000000   0.000000   )
+     freq (    6) =      48.118641 [THz] =    1605.065098 [cm-1]
+ ( -0.319183   0.522611    -0.184280   0.301730    -0.000000  -0.000000   )
+ (  0.067683  -0.608621     0.039077  -0.351387    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1750      0.1010      0.0000
  **************************************************************************
-     freq (    1) =       1.968728 [THz] =      65.669704 [cm-1]
- ( -0.000000   0.000000     0.000000   0.000000    -0.659349  -0.255459   )
- ( -0.000000   0.000000     0.000000  -0.000000    -0.707107   0.000000   )
-     freq (    2) =      10.495274 [THz] =     350.084641 [cm-1]
- (  0.352366   0.028951    -0.610316  -0.050144    -0.000000  -0.000000   )
- (  0.350810  -0.043958    -0.607621   0.076137    -0.000000   0.000000   )
-     freq (    3) =      17.102395 [THz] =     570.474496 [cm-1]
- (  0.565792   0.234264     0.326660   0.135253     0.000000   0.000000   )
- (  0.607621  -0.076137     0.350810  -0.043958     0.000000   0.000000   )
-     freq (    4) =      25.499915 [THz] =     850.585607 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000     0.659349   0.255459   )
- (  0.000000  -0.000000     0.000000  -0.000000    -0.707107   0.000000   )
-     freq (    5) =      45.266916 [THz] =    1509.941782 [cm-1]
- (  0.352366   0.028951    -0.610316  -0.050144     0.000000   0.000000   )
- ( -0.350810   0.043958     0.607621  -0.076137    -0.000000   0.000000   )
-     freq (    6) =      48.149613 [THz] =    1606.098209 [cm-1]
- ( -0.565792  -0.234264    -0.326660  -0.135253     0.000000   0.000000   )
- (  0.607621  -0.076137     0.350810  -0.043958    -0.000000   0.000000   )
+     freq (    1) =       2.935818 [THz] =      97.928349 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000     0.659321   0.255530   )
+ (  0.000000  -0.000000     0.000000  -0.000000     0.707107   0.000000   )
+     freq (    2) =      10.611177 [THz] =     353.950777 [cm-1]
+ ( -0.345537  -0.074860     0.598488   0.129661    -0.000000  -0.000000   )
+ ( -0.353550  -0.001652     0.612366   0.002861    -0.000000   0.000000   )
+     freq (    3) =      17.215452 [THz] =     574.245673 [cm-1]
+ ( -0.593626   0.150359    -0.342730   0.086810     0.000000  -0.000000   )
+ ( -0.442558   0.423252    -0.255511   0.244364     0.000000   0.000000   )
+     freq (    4) =      25.505832 [THz] =     850.782975 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000     0.659321   0.255530   )
+ ( -0.000000   0.000000    -0.000000   0.000000    -0.707107   0.000000   )
+     freq (    5) =      45.180733 [THz] =    1507.067020 [cm-1]
+ (  0.140376   0.324491    -0.243138  -0.562035    -0.000000  -0.000000   )
+ ( -0.204555  -0.288370     0.354299   0.499472     0.000000   0.000000   )
+     freq (    6) =      48.099784 [THz] =    1604.436078 [cm-1]
+ (  0.279292  -0.544973     0.161249  -0.314641     0.000000   0.000000   )
+ (  0.025372   0.611847     0.014648   0.353250     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2000      0.1155      0.0000
  **************************************************************************
-     freq (    1) =       2.874225 [THz] =      95.873817 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.644460   0.290982   )
- ( -0.000000  -0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    2) =      11.710547 [THz] =     390.621816 [cm-1]
- ( -0.341722  -0.090698     0.591880   0.157094    -0.000000  -0.000000   )
- ( -0.353277  -0.013974     0.611894   0.024205    -0.000000   0.000000   )
-     freq (    3) =      19.340027 [THz] =     645.113852 [cm-1]
- ( -0.492853  -0.363450    -0.284549  -0.209838    -0.000000  -0.000000   )
- ( -0.611894  -0.024205    -0.353277  -0.013974     0.000000   0.000000   )
-     freq (    4) =      25.253811 [THz] =     842.376446 [cm-1]
- ( -0.000000  -0.000000    -0.000000  -0.000000     0.644460   0.290982   )
- ( -0.000000  -0.000000    -0.000000  -0.000000    -0.707107   0.000000   )
-     freq (    5) =      44.883563 [THz] =    1497.154500 [cm-1]
- (  0.341722   0.090698    -0.591880  -0.157094     0.000000   0.000000   )
- ( -0.353277  -0.013975     0.611894   0.024205     0.000000   0.000000   )
-     freq (    6) =      48.035273 [THz] =    1602.284247 [cm-1]
- ( -0.492853  -0.363450    -0.284549  -0.209838     0.000000   0.000000   )
- (  0.611894   0.024205     0.353277   0.013974     0.000000   0.000000   )
+     freq (    1) =       3.588380 [THz] =     119.695473 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000     0.644413   0.291088   )
+ (  0.000000  -0.000000     0.000000  -0.000000     0.707107   0.000000   )
+     freq (    2) =      11.806343 [THz] =     393.817223 [cm-1]
+ ( -0.298636  -0.189252     0.517254   0.327794     0.000000   0.000000   )
+ ( -0.332996  -0.118802     0.576766   0.205770     0.000000   0.000000   )
+     freq (    3) =      19.442630 [THz] =     648.536342 [cm-1]
+ ( -0.566449   0.232670    -0.327040   0.134332     0.000000  -0.000000   )
+ ( -0.339543   0.509618    -0.196035   0.294228     0.000000   0.000000   )
+     freq (    4) =      25.263201 [THz] =     842.689694 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000    -0.644413  -0.291088   )
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.707107   0.000000   )
+     freq (    5) =      44.793616 [THz] =    1494.154202 [cm-1]
+ ( -0.311675  -0.166909     0.539837   0.289095     0.000000   0.000000   )
+ (  0.340791   0.094135    -0.590267  -0.163047     0.000000   0.000000   )
+     freq (    6) =      47.991060 [THz] =    1600.809448 [cm-1]
+ (  0.301462  -0.533030     0.174049  -0.307745     0.000000   0.000000   )
+ (  0.048092   0.610481     0.027766   0.352461     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2250      0.1299      0.0000
  **************************************************************************
-     freq (    1) =       3.742196 [THz] =     124.826228 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.627655   0.325651   )
- ( -0.000000  -0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    2) =      12.836907 [THz] =     428.193134 [cm-1]
- ( -0.326611  -0.135370     0.565707   0.234468    -0.000000  -0.000000   )
- ( -0.348758  -0.058036     0.604066   0.100521    -0.000000   0.000000   )
-     freq (    3) =      21.513058 [THz] =     717.598381 [cm-1]
- ( -0.408503  -0.456208    -0.235849  -0.263392    -0.000000  -0.000000   )
- ( -0.604066  -0.100521    -0.348758  -0.058036     0.000000   0.000000   )
-     freq (    4) =      24.964183 [THz] =     832.715526 [cm-1]
- ( -0.000000  -0.000000    -0.000000  -0.000000     0.627655   0.325651   )
+     freq (    1) =       4.292158 [THz] =     143.170986 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000    -0.627584  -0.325789   )
+ ( -0.000000   0.000000    -0.000000   0.000000    -0.707107   0.000000   )
+     freq (    2) =      12.920426 [THz] =     430.979016 [cm-1]
+ ( -0.352122   0.031784     0.609893  -0.055052     0.000000   0.000000   )
+ ( -0.335553   0.111373     0.581196  -0.192903     0.000000   0.000000   )
+     freq (    3) =      21.609196 [THz] =     720.805202 [cm-1]
+ (  0.278734  -0.545259     0.160927  -0.314806    -0.000000  -0.000000   )
+ ( -0.121721  -0.600153    -0.070275  -0.346499     0.000000   0.000000   )
+     freq (    4) =      24.977030 [THz] =     833.144056 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000     0.627584   0.325789   )
  ( -0.000000  -0.000000    -0.000000  -0.000000    -0.707107   0.000000   )
-     freq (    5) =      44.498685 [THz] =    1484.316362 [cm-1]
- (  0.326611   0.135370    -0.565707  -0.234468    -0.000000  -0.000000   )
- ( -0.348758  -0.058036     0.604066   0.100521     0.000000   0.000000   )
-     freq (    6) =      47.844876 [THz] =    1595.933278 [cm-1]
- (  0.408503   0.456208     0.235849   0.263392     0.000000   0.000000   )
- ( -0.604066  -0.100521    -0.348758  -0.058036    -0.000000   0.000000   )
+     freq (    5) =      44.404768 [THz] =    1481.183634 [cm-1]
+ (  0.342460  -0.087869    -0.593158   0.152194    -0.000000  -0.000000   )
+ ( -0.313337   0.163768     0.542715  -0.283655     0.000000   0.000000   )
+     freq (    6) =      47.806719 [THz] =    1594.660491 [cm-1]
+ (  0.297339  -0.535341     0.171669  -0.309079     0.000000   0.000000   )
+ (  0.100988   0.603988     0.058306   0.348713     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2500      0.1443      0.0000
  **************************************************************************
-     freq (    1) =       4.617881 [THz] =     154.035941 [cm-1]
- (  0.000000  -0.000000    -0.000000  -0.000000     0.609328   0.358775   )
- (  0.000000  -0.000000    -0.000000   0.000000     0.707107   0.000000   )
-     freq (    2) =      13.871890 [THz] =     462.716450 [cm-1]
- (  0.348907   0.057132    -0.604324  -0.098955    -0.000000  -0.000000   )
- (  0.352724  -0.024199    -0.610936   0.041915    -0.000000   0.000000   )
-     freq (    3) =      23.618503 [THz] =     787.828467 [cm-1]
- ( -0.472935  -0.389015    -0.273049  -0.224598     0.000000   0.000000   )
- ( -0.610936   0.041915    -0.352724   0.024199    -0.000000   0.000000   )
-     freq (    4) =      24.622509 [THz] =     821.318482 [cm-1]
- ( -0.000000  -0.000000    -0.000000  -0.000000    -0.609328  -0.358775   )
- ( -0.000000   0.000000    -0.000000   0.000000     0.707107   0.000000   )
-     freq (    5) =      44.115584 [THz] =    1471.537485 [cm-1]
- (  0.348907   0.057132    -0.604324  -0.098955     0.000000   0.000000   )
- ( -0.352724   0.024199     0.610936  -0.041915    -0.000000   0.000000   )
-     freq (    6) =      47.572991 [THz] =    1586.864166 [cm-1]
- ( -0.472935  -0.389015    -0.273049  -0.224598     0.000000   0.000000   )
- (  0.610936  -0.041915     0.352724  -0.024199    -0.000000   0.000000   )
+     freq (    1) =       5.061127 [THz] =     168.821022 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000     0.609228   0.358945   )
+ (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
+     freq (    2) =      13.948415 [THz] =     465.269033 [cm-1]
+ ( -0.353320  -0.012832     0.611969   0.022226     0.000000   0.000000   )
+ ( -0.346712   0.069214     0.600523  -0.119882     0.000000   0.000000   )
+     freq (    3) =      23.710555 [THz] =     790.898990 [cm-1]
+ (  0.362108  -0.493840     0.209063  -0.285119    -0.000000  -0.000000   )
+ ( -0.073771  -0.607913    -0.042592  -0.350979     0.000000   0.000000   )
+     freq (    4) =      24.638898 [THz] =     821.865172 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000    -0.609228  -0.358945   )
+ (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
+     freq (    5) =      44.017460 [THz] =    1468.264436 [cm-1]
+ ( -0.347897  -0.062988     0.602576   0.109098    -0.000000  -0.000000   )
+ (  0.353034  -0.019164    -0.611472   0.033192     0.000000   0.000000   )
+     freq (    6) =      47.541162 [THz] =    1585.802470 [cm-1]
+ (  0.564256  -0.237940     0.325773  -0.137375     0.000000  -0.000000   )
+ ( -0.248738   0.559579    -0.143609   0.323073    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2750      0.1588      0.0000
  **************************************************************************
-     freq (    1) =       5.531166 [THz] =     184.499830 [cm-1]
- (  0.000000  -0.000000    -0.000000  -0.000000     0.590138   0.389535   )
- (  0.000000  -0.000000    -0.000000   0.000000     0.707107   0.000000   )
-     freq (    2) =      14.808440 [THz] =     493.956385 [cm-1]
- (  0.351489   0.038146    -0.608798  -0.066071    -0.000000  -0.000000   )
- (  0.351020  -0.042247    -0.607985   0.073173    -0.000000   0.000000   )
-     freq (    3) =      24.219339 [THz] =     807.870177 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000    -0.590138  -0.389535   )
- (  0.000000  -0.000000     0.000000  -0.000000     0.707107   0.000000   )
-     freq (    4) =      25.650296 [THz] =     855.601763 [cm-1]
- ( -0.460309  -0.403876    -0.265760  -0.233178    -0.000000  -0.000000   )
- ( -0.607985   0.073173    -0.351020   0.042247     0.000000   0.000000   )
-     freq (    5) =      43.737835 [THz] =    1458.937134 [cm-1]
- (  0.351489   0.038146    -0.608798  -0.066071     0.000000   0.000000   )
- ( -0.351020   0.042247     0.607985  -0.073173    -0.000000   0.000000   )
-     freq (    6) =      47.207687 [THz] =    1574.678940 [cm-1]
- ( -0.460309  -0.403876    -0.265760  -0.233178     0.000000   0.000000   )
- (  0.607985  -0.073173     0.351020  -0.042247    -0.000000   0.000000   )
+     freq (    1) =       5.903978 [THz] =     196.935518 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000    -0.589998  -0.389746   )
+ ( -0.000000  -0.000000    -0.000000  -0.000000    -0.707107   0.000000   )
+     freq (    2) =      14.880235 [THz] =     496.351215 [cm-1]
+ ( -0.345052  -0.077066     0.597647   0.133483    -0.000000  -0.000000   )
+ ( -0.353533   0.003793     0.612337  -0.006569    -0.000000   0.000000   )
+     freq (    3) =      24.239763 [THz] =     808.551462 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000    -0.589998  -0.389746   )
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.707107   0.000000   )
+     freq (    4) =      25.738810 [THz] =     858.554284 [cm-1]
+ (  0.413049  -0.452096     0.238474  -0.261018     0.000000   0.000000   )
+ ( -0.058564  -0.609566    -0.033812  -0.351933    -0.000000   0.000000   )
+     freq (    5) =      43.635277 [THz] =    1455.516171 [cm-1]
+ ( -0.337362  -0.105768     0.584328   0.183195     0.000000   0.000000   )
+ (  0.352603   0.025907    -0.610726  -0.044872    -0.000000   0.000000   )
+     freq (    6) =      47.182305 [THz] =    1573.832295 [cm-1]
+ ( -0.484135   0.374985    -0.279515   0.216498     0.000000   0.000000   )
+ (  0.046308  -0.610619     0.026736  -0.352541     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3000      0.1732      0.0000
  **************************************************************************
-     freq (    1) =       6.501537 [THz] =     216.867935 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000     0.571000   0.417084   )
- (  0.000000   0.000000    -0.000000  -0.000000     0.707107   0.000000   )
-     freq (    2) =      15.639800 [THz] =     521.687578 [cm-1]
- ( -0.297469  -0.191082     0.515231   0.330963     0.000000   0.000000   )
- ( -0.331884  -0.121872     0.574841   0.211089     0.000000   0.000000   )
-     freq (    3) =      23.747144 [THz] =     792.119476 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000    -0.571000  -0.417084   )
- (  0.000000   0.000000    -0.000000  -0.000000     0.707107   0.000000   )
-     freq (    4) =      27.601493 [THz] =     920.686693 [cm-1]
- (  0.177285   0.586148     0.102356   0.338413     0.000000   0.000000   )
- (  0.574841   0.211089     0.331884   0.121872    -0.000000   0.000000   )
-     freq (    5) =      43.374550 [THz] =    1446.819237 [cm-1]
- ( -0.297469  -0.191082     0.515231   0.330963    -0.000000  -0.000000   )
- (  0.331884   0.121872    -0.574841  -0.211089     0.000000   0.000000   )
-     freq (    6) =      46.745940 [THz] =    1559.276717 [cm-1]
- (  0.177285   0.586148     0.102356   0.338413    -0.000000  -0.000000   )
- ( -0.574841  -0.211089    -0.331884  -0.121872     0.000000   0.000000   )
+     freq (    1) =       6.823023 [THz] =     227.591543 [cm-1]
+ (  0.000000   0.000000     0.000000   0.000000     0.570805   0.417351   )
+ (  0.000000  -0.000000     0.000000  -0.000000     0.707107   0.000000   )
+     freq (    2) =      15.707495 [THz] =     523.945619 [cm-1]
+ (  0.139955   0.324673    -0.242410  -0.562350    -0.000000   0.000000   )
+ (  0.207901   0.285967    -0.360095  -0.495309    -0.000000   0.000000   )
+     freq (    3) =      23.772383 [THz] =     792.961354 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000    -0.570805  -0.417351   )
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.707107   0.000000   )
+     freq (    4) =      27.686035 [THz] =     923.506733 [cm-1]
+ (  0.516520  -0.328949     0.298213  -0.189919     0.000000   0.000000   )
+ (  0.050800  -0.610262     0.029330  -0.352335    -0.000000   0.000000   )
+     freq (    5) =      43.267470 [THz] =    1443.247458 [cm-1]
+ (  0.353505   0.005832    -0.612289  -0.010101    -0.000000  -0.000000   )
+ ( -0.346141   0.072018     0.599533  -0.124738     0.000000   0.000000   )
+     freq (    6) =      46.727083 [THz] =    1558.647710 [cm-1]
+ ( -0.000840  -0.612372    -0.000485  -0.353553     0.000000  -0.000000   )
+ (  0.487959   0.369995     0.281723   0.213617     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3250      0.1876      0.0000
  **************************************************************************
-     freq (    1) =       7.536355 [THz] =     251.385758 [cm-1]
- ( -0.000000   0.000000     0.000000   0.000000     0.553110   0.440532   )
- ( -0.000000   0.000000     0.000000  -0.000000     0.707107   0.000000   )
-     freq (    2) =      16.364702 [THz] =     545.867704 [cm-1]
- (  0.353550  -0.001523    -0.612367   0.002638     0.000000   0.000000   )
- (  0.345865  -0.073333    -0.599055   0.127016     0.000000   0.000000   )
-     freq (    3) =      23.202901 [THz] =     773.965463 [cm-1]
- ( -0.000000  -0.000000     0.000000  -0.000000    -0.553110  -0.440532   )
- ( -0.000000   0.000000     0.000000  -0.000000     0.707107   0.000000   )
-     freq (    4) =      29.466720 [THz] =     982.903975 [cm-1]
- (  0.425151   0.440734     0.245461   0.254458    -0.000000  -0.000000   )
- (  0.599055  -0.127016     0.345865  -0.073333     0.000000   0.000000   )
-     freq (    5) =      43.038927 [THz] =    1435.624076 [cm-1]
- ( -0.353550   0.001523     0.612367  -0.002638     0.000000   0.000000   )
- (  0.345865  -0.073333    -0.599055   0.127016    -0.000000   0.000000   )
-     freq (    6) =      46.197834 [THz] =    1540.993879 [cm-1]
- (  0.425151   0.440734     0.245461   0.254458     0.000000   0.000000   )
- ( -0.599055   0.127016    -0.345865   0.073333    -0.000000   0.000000   )
+     freq (    1) =       7.815133 [THz] =     260.684791 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000    -0.552850  -0.440859   )
+ ( -0.000000   0.000000    -0.000000   0.000000    -0.707107   0.000000   )
+     freq (    2) =      16.428796 [THz] =     548.005653 [cm-1]
+ ( -0.353356  -0.011810     0.612031   0.020456    -0.000000  -0.000000   )
+ ( -0.348233   0.061103     0.603158  -0.105834    -0.000000   0.000000   )
+     freq (    3) =      23.233488 [THz] =     774.985752 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000    -0.552850  -0.440859   )
+ (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
+     freq (    4) =      29.546751 [THz] =     985.573530 [cm-1]
+ ( -0.202778   0.577824    -0.117074   0.333607     0.000000  -0.000000   )
+ (  0.380068   0.480154     0.219432   0.277217    -0.000000   0.000000   )
+     freq (    5) =      42.927495 [THz] =    1431.907088 [cm-1]
+ (  0.329632  -0.127838    -0.570940   0.221422     0.000000   0.000000   )
+ ( -0.296300   0.192889     0.513207  -0.334094     0.000000   0.000000   )
+     freq (    6) =      46.185662 [THz] =    1540.587867 [cm-1]
+ (  0.488522  -0.369251     0.282048  -0.213187     0.000000   0.000000   )
+ (  0.051084   0.610238     0.029493   0.352321     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3500      0.2021      0.0000
  **************************************************************************
-     freq (    1) =       8.630334 [THz] =     287.876942 [cm-1]
- ( -0.000000   0.000000     0.000000   0.000000     0.538136   0.458704   )
- ( -0.000000   0.000000     0.000000  -0.000000     0.707107   0.000000   )
-     freq (    2) =      16.987648 [THz] =     566.646944 [cm-1]
- ( -0.352750  -0.023814     0.610982   0.041246    -0.000000  -0.000000   )
- ( -0.351100   0.041580     0.608123  -0.072019    -0.000000   0.000000   )
-     freq (    3) =      22.589390 [THz] =     753.500949 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000     0.538136   0.458704   )
- (  0.000000  -0.000000    -0.000000   0.000000    -0.707107   0.000000   )
-     freq (    4) =      31.243069 [THz] =    1042.156602 [cm-1]
- ( -0.339380  -0.509727    -0.195941  -0.294291     0.000000   0.000000   )
- ( -0.608123   0.072019    -0.351100   0.041580    -0.000000   0.000000   )
-     freq (    5) =      42.742433 [THz] =    1425.734107 [cm-1]
- ( -0.352750  -0.023814     0.610982   0.041246     0.000000   0.000000   )
- (  0.351100  -0.041580    -0.608123   0.072019    -0.000000   0.000000   )
-     freq (    6) =      45.577788 [THz] =    1520.311356 [cm-1]
- (  0.339380   0.509727     0.195941   0.294291     0.000000   0.000000   )
- ( -0.608123   0.072019    -0.351100   0.041580    -0.000000   0.000000   )
+     freq (    1) =       8.871659 [THz] =     295.926686 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000    -0.537823  -0.459071   )
+ ( -0.000000   0.000000    -0.000000   0.000000    -0.707107   0.000000   )
+     freq (    2) =      17.049051 [THz] =     568.695116 [cm-1]
+ ( -0.120861  -0.332254     0.209338   0.575480     0.000000  -0.000000   )
+ ( -0.180713  -0.303880     0.313003   0.526335    -0.000000   0.000000   )
+     freq (    3) =      22.625130 [THz] =     754.693108 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000     0.537823   0.459071   )
+ ( -0.000000  -0.000000    -0.000000  -0.000000    -0.707107   0.000000   )
+     freq (    4) =      31.318261 [THz] =    1044.664753 [cm-1]
+ ( -0.431140   0.434878    -0.248919   0.251077     0.000000   0.000000   )
+ (  0.189118   0.582438     0.109187   0.336271    -0.000000   0.000000   )
+     freq (    5) =      42.627040 [THz] =    1421.884994 [cm-1]
+ (  0.322429  -0.145049    -0.558464   0.251233    -0.000000   0.000000   )
+ ( -0.289716   0.202644     0.501803  -0.350989    -0.000000   0.000000   )
+     freq (    6) =      45.572554 [THz] =    1520.136786 [cm-1]
+ (  0.522653  -0.319115     0.301754  -0.184241     0.000000   0.000000   )
+ (  0.044297   0.610768     0.025575   0.352627     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3750      0.2165      0.0000
  **************************************************************************
-     freq (    1) =       9.766079 [THz] =     325.761329 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.528694   0.469556   )
- ( -0.000000  -0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    2) =      17.514073 [THz] =     584.206593 [cm-1]
- ( -0.344955  -0.077498     0.597480   0.134230     0.000000  -0.000000   )
- ( -0.352935  -0.020909     0.611301   0.036215    -0.000000   0.000000   )
-     freq (    3) =      21.915268 [THz] =     731.014661 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000     0.528694   0.469556   )
- (  0.000000   0.000000    -0.000000  -0.000000    -0.707107   0.000000   )
-     freq (    4) =      32.929571 [THz] =    1098.412267 [cm-1]
- ( -0.192357  -0.581377    -0.111058  -0.335658     0.000000   0.000000   )
- ( -0.611301  -0.036215    -0.352935  -0.020909    -0.000000   0.000000   )
-     freq (    5) =      42.490371 [THz] =    1417.326206 [cm-1]
- ( -0.344955  -0.077498     0.597480   0.134230     0.000000   0.000000   )
- (  0.352935   0.020909    -0.611301  -0.036215    -0.000000   0.000000   )
-     freq (    6) =      44.891831 [THz] =    1497.430312 [cm-1]
- (  0.192357   0.581377     0.111058   0.335658     0.000000   0.000000   )
- ( -0.611301  -0.036215    -0.352935  -0.020909    -0.000000   0.000000   )
+     freq (    1) =       9.975925 [THz] =     332.761045 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000     0.528367   0.469924   )
+ ( -0.000000   0.000000    -0.000000   0.000000     0.707107   0.000000   )
+     freq (    2) =      17.573700 [THz] =     586.195530 [cm-1]
+ ( -0.353229  -0.015132     0.611811   0.026209    -0.000000  -0.000000   )
+ ( -0.350963   0.042719     0.607886  -0.073992     0.000000   0.000000   )
+     freq (    3) =      21.955339 [THz] =     732.351294 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000    -0.528367  -0.469924   )
+ (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
+     freq (    4) =      32.999665 [THz] =    1100.750340 [cm-1]
+ (  0.554770  -0.259287     0.320297  -0.149700    -0.000000  -0.000000   )
+ ( -0.031198  -0.611577    -0.018012  -0.353094     0.000000   0.000000   )
+     freq (    5) =      42.371448 [THz] =    1413.359363 [cm-1]
+ ( -0.337574  -0.105090     0.584695   0.182022     0.000000   0.000000   )
+ (  0.350199   0.048588    -0.606562  -0.084157     0.000000   0.000000   )
+     freq (    6) =      44.893721 [THz] =    1497.493356 [cm-1]
+ (  0.430267  -0.435742     0.248415  -0.251575    -0.000000  -0.000000   )
+ (  0.241555   0.562718     0.139462   0.324885    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4000      0.2309      0.0000
  **************************************************************************
-     freq (    1) =      10.913592 [THz] =     364.038250 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.529218  -0.468965   )
- (  0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    2) =      17.945415 [THz] =     598.594616 [cm-1]
- (  0.350347   0.047508    -0.606819  -0.082286     0.000000   0.000000   )
- (  0.353553   0.000000    -0.612372  -0.000000     0.000000   0.000000   )
-     freq (    3) =      21.195526 [THz] =     707.006653 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.529218  -0.468965   )
- (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    4) =      34.526594 [THz] =    1151.683193 [cm-1]
- (  0.172117   0.587687     0.099372   0.339301    -0.000000  -0.000000   )
- (  0.612372   0.000000     0.353553   0.000000     0.000000   0.000000   )
-     freq (    5) =      42.282425 [THz] =    1410.389895 [cm-1]
- (  0.350347   0.047508    -0.606819  -0.082286    -0.000000  -0.000000   )
- ( -0.353553   0.000000     0.612372   0.000000     0.000000   0.000000   )
-     freq (    6) =      44.131979 [THz] =    1472.084360 [cm-1]
- (  0.172117   0.587687     0.099372   0.339301     0.000000   0.000000   )
- ( -0.612372   0.000000    -0.353553  -0.000000     0.000000   0.000000   )
+     freq (    1) =      11.098854 [THz] =     370.217932 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000     0.528933   0.469286   )
+ ( -0.000000   0.000000    -0.000000   0.000000     0.707107   0.000000   )
+     freq (    2) =      18.003616 [THz] =     600.535986 [cm-1]
+ ( -0.353553  -0.000630     0.612371   0.001091     0.000000   0.000000   )
+ ( -0.350345   0.047526     0.606815  -0.082317    -0.000000   0.000000   )
+     freq (    3) =      21.239264 [THz] =     708.465599 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000     0.528933   0.469286   )
+ (  0.000000  -0.000000     0.000000  -0.000000    -0.707107   0.000000   )
+     freq (    4) =      34.591241 [THz] =    1153.839592 [cm-1]
+ (  0.438374   0.427584     0.253095   0.246866     0.000000   0.000000   )
+ (  0.536381  -0.295458     0.309680  -0.170583     0.000000   0.000000   )
+     freq (    5) =      42.160264 [THz] =    1406.315016 [cm-1]
+ ( -0.289488   0.202970     0.501408  -0.351554     0.000000   0.000000   )
+ (  0.259149  -0.240503    -0.448859   0.416564    -0.000000   0.000000   )
+     freq (    6) =      44.140860 [THz] =    1472.380589 [cm-1]
+ ( -0.544722   0.279782    -0.314495   0.161532     0.000000   0.000000   )
+ ( -0.109702  -0.602466    -0.063336  -0.347834     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4250      0.2454      0.0000
  **************************************************************************
-     freq (    1) =      12.026045 [THz] =     401.145668 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.547085  -0.447993   )
- (  0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    2) =      18.279160 [THz] =     609.727151 [cm-1]
- ( -0.351624  -0.036889     0.609030   0.063894    -0.000000  -0.000000   )
- ( -0.353553   0.000000     0.612372   0.000000     0.000000   0.000000   )
-     freq (    3) =      20.455918 [THz] =     682.335978 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.547085  -0.447993   )
+     freq (    1) =      12.192787 [THz] =     406.707607 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000     0.546889   0.448232   )
  (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    4) =      36.035753 [THz] =    1202.023349 [cm-1]
- ( -0.112541  -0.601942    -0.064975  -0.347532     0.000000   0.000000   )
- ( -0.612372   0.000000    -0.353553  -0.000000     0.000000   0.000000   )
-     freq (    5) =      42.116846 [THz] =    1404.866769 [cm-1]
- (  0.351624   0.036889    -0.609030  -0.063894    -0.000000  -0.000000   )
- ( -0.353553   0.000000     0.612372   0.000000     0.000000   0.000000   )
-     freq (    6) =      43.281729 [THz] =    1443.723072 [cm-1]
- (  0.112541   0.601942     0.064975   0.347532     0.000000   0.000000   )
- ( -0.612372   0.000000    -0.353553  -0.000000     0.000000   0.000000   )
+     freq (    2) =      18.335670 [THz] =     611.612131 [cm-1]
+ ( -0.341697  -0.090791     0.591837   0.157255    -0.000000  -0.000000   )
+ ( -0.349385  -0.054129     0.605153   0.093754     0.000000   0.000000   )
+     freq (    3) =      20.503661 [THz] =     683.928503 [cm-1]
+ (  0.000000   0.000000     0.000000   0.000000    -0.546889  -0.448232   )
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.707107   0.000000   )
+     freq (    4) =      36.094688 [THz] =    1203.989197 [cm-1]
+ (  0.178288   0.585844     0.102934   0.338237     0.000000   0.000000   )
+ (  0.609437  -0.059892     0.351858  -0.034578     0.000000   0.000000   )
+     freq (    5) =      41.991617 [THz] =    1400.689560 [cm-1]
+ ( -0.068348   0.346884     0.118383  -0.600821    -0.000000   0.000000   )
+ (  0.031263  -0.352168    -0.054149   0.609974    -0.000000   0.000000   )
+     freq (    6) =      43.296969 [THz] =    1444.231420 [cm-1]
+ ( -0.558316   0.251562    -0.322344   0.145239     0.000000   0.000000   )
+ ( -0.137143  -0.596818    -0.079179  -0.344573     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4500      0.2598      0.0000
  **************************************************************************
-     freq (    1) =      13.026913 [THz] =     434.531044 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.592090  -0.386560   )
- (  0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    2) =      18.513401 [THz] =     617.540598 [cm-1]
- ( -0.352651  -0.025249     0.610809   0.043732    -0.000000  -0.000000   )
- ( -0.353553   0.000000     0.612372   0.000000     0.000000   0.000000   )
-     freq (    3) =      19.747829 [THz] =     658.716675 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.592090  -0.386560   )
- (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    4) =      37.459024 [THz] =    1249.498550 [cm-1]
- ( -0.041873  -0.610939    -0.024175  -0.352726     0.000000  -0.000000   )
- ( -0.612372   0.000000    -0.353553  -0.000000     0.000000   0.000000   )
-     freq (    5) =      41.994188 [THz] =    1400.775343 [cm-1]
- (  0.352651   0.025249    -0.610809  -0.043732    -0.000000  -0.000000   )
- ( -0.353553   0.000000     0.612372   0.000000     0.000000   0.000000   )
-     freq (    6) =      42.327823 [THz] =    1411.904191 [cm-1]
- ( -0.041873  -0.610939    -0.024175  -0.352726    -0.000000  -0.000000   )
- (  0.612372   0.000000     0.353553   0.000000     0.000000   0.000000   )
+     freq (    1) =      13.179392 [THz] =     439.617181 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000     0.591996   0.386705   )
+ ( -0.000000   0.000000    -0.000000   0.000000     0.707107   0.000000   )
+     freq (    2) =      18.567891 [THz] =     619.358187 [cm-1]
+ ( -0.352793   0.023179     0.611055  -0.040148     0.000000   0.000000   )
+ ( -0.350186   0.048679     0.606540  -0.084314    -0.000000   0.000000   )
+     freq (    3) =      19.800821 [THz] =     660.484298 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000     0.591996   0.386705   )
+ ( -0.000000  -0.000000    -0.000000  -0.000000    -0.707107   0.000000   )
+     freq (    4) =      37.512625 [THz] =    1251.286473 [cm-1]
+ ( -0.461645  -0.402348    -0.266531  -0.232296    -0.000000   0.000000   )
+ ( -0.441077   0.424795    -0.254656   0.245256    -0.000000   0.000000   )
+     freq (    5) =      41.866203 [THz] =    1396.506206 [cm-1]
+ ( -0.083896   0.343455     0.145312  -0.594882     0.000000   0.000000   )
+ (  0.058791  -0.348631    -0.101829   0.603847    -0.000000   0.000000   )
+     freq (    6) =      42.348160 [THz] =    1412.582584 [cm-1]
+ ( -0.551670   0.265820    -0.318507   0.153471     0.000000   0.000000   )
+ ( -0.216693  -0.572751    -0.125108  -0.330678     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4750      0.2742      0.0000
  **************************************************************************
-     freq (    1) =      13.780754 [THz] =     459.676458 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000    -0.663254  -0.245142   )
- ( -0.000000  -0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    2) =      18.650457 [THz] =     622.112298 [cm-1]
- (  0.349796   0.051408    -0.605864  -0.089042     0.000000   0.000000   )
- (  0.351431   0.038677    -0.608697  -0.066991    -0.000000   0.000000   )
-     freq (    3) =      19.181997 [THz] =     639.842563 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.663254   0.245142   )
- ( -0.000000  -0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    4) =      38.792774 [THz] =    1293.987665 [cm-1]
- ( -0.134813   0.597349    -0.077835   0.344879    -0.000000  -0.000000   )
- (  0.608697   0.066991     0.351431   0.038677    -0.000000   0.000000   )
-     freq (    5) =      41.272272 [THz] =    1376.694795 [cm-1]
- ( -0.134813   0.597349    -0.077835   0.344879     0.000000   0.000000   )
- ( -0.608697  -0.066991    -0.351431  -0.038677     0.000000   0.000000   )
-     freq (    6) =      41.917861 [THz] =    1398.229334 [cm-1]
- (  0.349796   0.051408    -0.605864  -0.089042    -0.000000  -0.000000   )
- ( -0.351431  -0.038677     0.608697   0.066991    -0.000000   0.000000   )
+     freq (    1) =      13.922787 [THz] =     464.414169 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.663232   0.245202   )
+ ( -0.000000   0.000000    -0.000000   0.000000     0.707107   0.000000   )
+     freq (    2) =      18.703189 [THz] =     623.871226 [cm-1]
+ ( -0.353188   0.016060     0.611740  -0.027816     0.000000   0.000000   )
+ ( -0.352357   0.029060     0.610300  -0.050333    -0.000000   0.000000   )
+     freq (    3) =      19.240660 [THz] =     641.799339 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000    -0.663232  -0.245202   )
+ (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
+     freq (    4) =      38.843843 [THz] =    1295.691133 [cm-1]
+ (  0.593178   0.152118     0.342471   0.087825     0.000000  -0.000000   )
+ (  0.107001  -0.602952     0.061777  -0.348114     0.000000   0.000000   )
+     freq (    5) =      41.294544 [THz] =    1377.437711 [cm-1]
+ (  0.230815   0.567208     0.133261   0.327477    -0.000000  -0.000000   )
+ ( -0.548208   0.272887    -0.316508   0.157552     0.000000   0.000000   )
+     freq (    6) =      41.787874 [THz] =    1393.893435 [cm-1]
+ ( -0.351024  -0.042217     0.607991   0.073122    -0.000000  -0.000000   )
+ (  0.352341   0.029257    -0.610272  -0.050675    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.5000      0.2887      0.0000
  **************************************************************************
-     freq (    1) =      14.076460 [THz] =     469.540178 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.707107  -0.000000   )
- (  0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    2) =      18.695289 [THz] =     623.607705 [cm-1]
- (  0.353553   0.000000    -0.612372  -0.000000    -0.000000   0.000000   )
- (  0.353553   0.000000    -0.612372  -0.000000     0.000000   0.000000   )
-     freq (    3) =      18.951220 [THz] =     632.144640 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.707107  -0.000000   )
+     freq (    1) =      14.214294 [THz] =     474.137807 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.707107   0.000000   )
+ ( -0.000000   0.000000    -0.000000   0.000000     0.707107   0.000000   )
+     freq (    2) =      18.747314 [THz] =     625.343081 [cm-1]
+ ( -0.353553  -0.000000     0.612372   0.000000    -0.000000  -0.000000   )
+ ( -0.353553   0.000000     0.612372  -0.000000     0.000000   0.000000   )
+     freq (    3) =      19.012602 [THz] =     634.192125 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000    -0.707107  -0.000000   )
  (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    4) =      39.836406 [THz] =    1328.799460 [cm-1]
- (  0.612372  -0.000000     0.353553  -0.000000    -0.000000   0.000000   )
- ( -0.612372   0.000000    -0.353553  -0.000000     0.000000   0.000000   )
-     freq (    5) =      40.320390 [THz] =    1344.943449 [cm-1]
- (  0.612372  -0.000000     0.353553  -0.000000    -0.000000   0.000000   )
- (  0.612372   0.000000     0.353553  -0.000000     0.000000   0.000000   )
-     freq (    6) =      41.891842 [THz] =    1397.361446 [cm-1]
- ( -0.353553  -0.000000     0.612372   0.000000     0.000000   0.000000   )
- (  0.353553   0.000000    -0.612372   0.000000     0.000000   0.000000   )
+     freq (    4) =      39.920384 [THz] =    1331.600668 [cm-1]
+ ( -0.612372  -0.000000    -0.353553  -0.000000     0.000000   0.000000   )
+ (  0.612372   0.000000     0.353553   0.000000    -0.000000   0.000000   )
+     freq (    5) =      40.309455 [THz] =    1344.578680 [cm-1]
+ ( -0.612372   0.000000    -0.353553   0.000000    -0.000000  -0.000000   )
+ ( -0.612372  -0.000000    -0.353553  -0.000000    -0.000000   0.000000   )
+     freq (    6) =      41.761114 [THz] =    1393.000816 [cm-1]
+ ( -0.353553  -0.000000     0.612372   0.000000    -0.000000  -0.000000   )
+ (  0.353553   0.000000    -0.612372  -0.000000     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4917      0.3031      0.0000
  **************************************************************************
-     freq (    1) =      14.074486 [THz] =     469.474333 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000    -0.706138  -0.037007   )
- (  0.000000  -0.000000    -0.000000  -0.000000    -0.707107   0.000000   )
-     freq (    2) =      18.758626 [THz] =     625.720407 [cm-1]
- ( -0.352713  -0.024555     0.611428   0.033866    -0.000000  -0.000000   )
- ( -0.353564   0.001455     0.612334   0.006160     0.000000   0.000000   )
-     freq (    3) =      18.941259 [THz] =     631.812391 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000    -0.706138  -0.037007   )
- (  0.000000  -0.000000    -0.000000  -0.000000     0.707107   0.000000   )
-     freq (    4) =      39.815346 [THz] =    1328.097002 [cm-1]
- (  0.611428   0.033866     0.353267   0.014548    -0.000000  -0.000000   )
- ( -0.612360   0.002520    -0.353549  -0.003556     0.000000   0.000000   )
-     freq (    5) =      40.305916 [THz] =    1344.460647 [cm-1]
- ( -0.611747   0.000784    -0.351690   0.045600    -0.000000  -0.000000   )
- ( -0.607522   0.071776    -0.354616  -0.003567     0.000000   0.000000   )
-     freq (    6) =      41.882167 [THz] =    1397.038704 [cm-1]
- ( -0.351817  -0.044607     0.611747  -0.000943    -0.000000  -0.000000   )
- (  0.352184  -0.041609    -0.611716  -0.006153     0.000000   0.000000   )
+     freq (    1) =      14.212240 [THz] =     474.069308 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.706138   0.037007   )
+ ( -0.000000   0.000000    -0.000000  -0.000000     0.707107   0.000000   )
+     freq (    2) =      18.810829 [THz] =     627.461728 [cm-1]
+ ( -0.022290   0.352864     0.029862  -0.611636    -0.000000  -0.000000   )
+ (  0.003792   0.353547     0.002189  -0.612361     0.000000   0.000000   )
+     freq (    3) =      19.002576 [THz] =     633.857691 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.706138  -0.037007   )
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.707107   0.000000   )
+     freq (    4) =      39.899265 [THz] =    1330.896219 [cm-1]
+ (  0.611407   0.034235     0.353261   0.014716    -0.000000  -0.000000   )
+ ( -0.612361   0.002189    -0.353547  -0.003792     0.000000   0.000000   )
+     freq (    5) =      40.295299 [THz] =    1344.106498 [cm-1]
+ ( -0.609582  -0.051470    -0.354299   0.015246    -0.000000  -0.000000   )
+ ( -0.611441   0.019496    -0.353015  -0.033768    -0.000000   0.000000   )
+     freq (    6) =      41.751364 [THz] =    1392.675608 [cm-1]
+ (  0.052197  -0.350764    -0.012531   0.611623    -0.000000  -0.000000   )
+ (  0.033768   0.353015     0.019496  -0.611441    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4833      0.3175      0.0000
  **************************************************************************
-     freq (    1) =      14.068618 [THz] =     469.278569 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.703233  -0.073913   )
- (  0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    2) =      18.911923 [THz] =     630.833840 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.703233  -0.073913   )
- (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    3) =      18.946359 [THz] =     631.982515 [cm-1]
- (  0.005101  -0.353572     0.008835   0.612277    -0.000000  -0.000000   )
- ( -0.047092  -0.350459     0.064007   0.608986     0.000000   0.000000   )
-     freq (    4) =      39.752654 [THz] =    1326.005792 [cm-1]
- ( -0.008833  -0.612277    -0.015299  -0.353277    -0.000000  -0.000000   )
- (  0.081549   0.606886     0.036962   0.351671     0.000000   0.000000   )
-     freq (    5) =      40.262589 [THz] =    1343.015402 [cm-1]
- (  0.078259   0.604727     0.135548   0.331372    -0.000000  -0.000000   )
- (  0.217263   0.569751     0.037424   0.356062     0.000000   0.000000   )
-     freq (    6) =      41.855272 [THz] =    1396.141578 [cm-1]
- ( -0.045949   0.355062    -0.079586  -0.604554    -0.000000  -0.000000   )
- ( -0.127565  -0.334526     0.063738   0.606430     0.000000   0.000000   )
+     freq (    1) =      14.206121 [THz] =     473.865193 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.703233   0.073913   )
+ ( -0.000000   0.000000    -0.000000  -0.000000     0.707107   0.000000   )
+     freq (    2) =      18.973091 [THz] =     632.874201 [cm-1]
+ ( -0.000000   0.000001     0.000000  -0.000001    -0.703233  -0.073913   )
+ (  0.000000   0.000001     0.000000  -0.000001     0.707107   0.000000   )
+     freq (    3) =      18.999054 [THz] =     633.740230 [cm-1]
+ (  0.044630  -0.350782    -0.059573   0.609435    -0.000002  -0.000000   )
+ ( -0.007719  -0.353525    -0.004457   0.612324     0.000002   0.000000   )
+     freq (    4) =      39.836373 [THz] =    1328.798374 [cm-1]
+ ( -0.608504  -0.068437    -0.352396  -0.029277     0.000000   0.000000   )
+ (  0.612324  -0.004457     0.353525   0.007719    -0.000000   0.000000   )
+     freq (    5) =      40.252910 [THz] =    1342.692542 [cm-1]
+ (  0.600975   0.103223     0.356590  -0.031903     0.000000   0.000000   )
+ (  0.608472  -0.039838     0.351302   0.069002     0.000000   0.000000   )
+     freq (    6) =      41.724225 [THz] =    1391.770337 [cm-1]
+ ( -0.105345   0.342165     0.023983  -0.609303     0.000000   0.000000   )
+ ( -0.069002  -0.351302    -0.039838   0.608472     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4750      0.3320      0.0000
  **************************************************************************
-     freq (    1) =      14.059072 [THz] =     468.960166 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000     0.698401   0.110616   )
- (  0.000000  -0.000000    -0.000000   0.000000     0.707107   0.000000   )
-     freq (    2) =      18.864747 [THz] =     629.260217 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000    -0.698401  -0.110616   )
- ( -0.000000   0.000000     0.000000  -0.000000     0.707107   0.000000   )
-     freq (    3) =      19.252019 [THz] =     642.178222 [cm-1]
- (  0.349890   0.051675    -0.609110  -0.062388    -0.000000  -0.000000   )
- (  0.352629  -0.027308    -0.611969   0.020034     0.000000   0.000000   )
-     freq (    4) =      39.649725 [THz] =    1322.572471 [cm-1]
- ( -0.609109  -0.062395    -0.353100  -0.020332    -0.000000  -0.000000   )
- (  0.610469  -0.047275     0.353496  -0.011572    -0.000000   0.000000   )
-     freq (    5) =      40.190785 [THz] =    1340.620270 [cm-1]
- ( -0.604727   0.042481    -0.325029   0.163878     0.000000   0.000000   )
- ( -0.551135   0.252488    -0.363811   0.011910     0.000000   0.000000   )
-     freq (    6) =      41.816769 [THz] =    1394.857275 [cm-1]
- ( -0.345659  -0.114104     0.604374  -0.047250     0.000000   0.000000   )
- (  0.330931  -0.151608    -0.605893   0.019835     0.000000   0.000000   )
+     freq (    1) =      14.196127 [THz] =     473.531828 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.698401   0.110616   )
+ ( -0.000000   0.000000    -0.000000  -0.000000     0.707107   0.000000   )
+     freq (    2) =      18.925814 [THz] =     631.297190 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000     0.698401   0.110616   )
+ ( -0.000000  -0.000000    -0.000000   0.000000    -0.707107   0.000000   )
+     freq (    3) =      19.305400 [THz] =     643.958819 [cm-1]
+ (  0.067071  -0.347270    -0.088980   0.605795    -0.000000  -0.000000   )
+ ( -0.011921  -0.353486    -0.006882   0.612256     0.000000   0.000000   )
+     freq (    4) =      39.733054 [THz] =    1325.352006 [cm-1]
+ ( -0.603642  -0.102576    -0.350999  -0.043523     0.000000   0.000000   )
+ (  0.612256  -0.006882     0.353486   0.011921    -0.000000   0.000000   )
+     freq (    5) =      40.182604 [THz] =    1340.347389 [cm-1]
+ (  0.586057   0.154944     0.360527  -0.050496     0.000000   0.000000   )
+ (  0.603080  -0.061357     0.348189   0.106273     0.000000   0.000000   )
+     freq (    6) =      41.685259 [THz] =    1390.470574 [cm-1]
+ ( -0.159433   0.327277     0.033741  -0.605254     0.000000   0.000000   )
+ ( -0.106273  -0.348189    -0.061357   0.603080     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4667      0.3464      0.0000
  **************************************************************************
-     freq (    1) =      14.046394 [THz] =     468.537255 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000     0.691655   0.147016   )
- (  0.000000  -0.000000    -0.000000  -0.000000     0.707107   0.000000   )
-     freq (    2) =      18.801973 [THz] =     627.166298 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000    -0.691655  -0.147016   )
- ( -0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    3) =      19.665910 [THz] =     655.984138 [cm-1]
- (  0.340427   0.096378    -0.598256  -0.130041    -0.000000  -0.000000   )
- (  0.353685  -0.009309    -0.611839  -0.021753     0.000000   0.000000   )
-     freq (    4) =      39.508720 [THz] =    1317.869047 [cm-1]
- ( -0.598252  -0.130059    -0.349716  -0.053647     0.000000   0.000000   )
- (  0.612014  -0.016108     0.353584   0.012571    -0.000000   0.000000   )
-     freq (    5) =      40.091529 [THz] =    1337.309451 [cm-1]
- ( -0.600920   0.007889    -0.317869   0.194402    -0.000000  -0.000000   )
- ( -0.527338   0.288240    -0.372367  -0.013239     0.000000   0.000000   )
-     freq (    6) =      41.773503 [THz] =    1393.414086 [cm-1]
- ( -0.326437  -0.179643     0.600651  -0.019636    -0.000000  -0.000000   )
- (  0.326949  -0.178709    -0.600592  -0.021354     0.000000   0.000000   )
+     freq (    1) =      14.182778 [THz] =     473.086558 [cm-1]
+ (  0.000000   0.000000     0.000000  -0.000000    -0.691655  -0.147016   )
+ (  0.000000  -0.000000     0.000000   0.000000    -0.707107   0.000000   )
+     freq (    2) =      18.863151 [THz] =     629.206978 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000    -0.691655  -0.147016   )
+ (  0.000000   0.000000     0.000000  -0.000000     0.707107   0.000000   )
+     freq (    3) =      19.720006 [THz] =     657.788602 [cm-1]
+ ( -0.089665   0.342261     0.117929  -0.600758     0.000000   0.000000   )
+ (  0.016545   0.353424     0.009552  -0.612149    -0.000000   0.000000   )
+     freq (    4) =      39.591398 [THz] =    1320.626870 [cm-1]
+ ( -0.596786  -0.136616    -0.349141  -0.057297     0.000000   0.000000   )
+ (  0.612149  -0.009552     0.353424   0.016545    -0.000000   0.000000   )
+     freq (    5) =      40.085300 [THz] =    1337.101696 [cm-1]
+ (  0.564650   0.205443     0.366121  -0.070135     0.000000   0.000000   )
+ (  0.595025  -0.083556     0.343538   0.144724     0.000000   0.000000   )
+     freq (    6) =      41.641268 [THz] =    1389.003183 [cm-1]
+ ( -0.212987   0.305941     0.041982  -0.599395     0.000000   0.000000   )
+ ( -0.144724  -0.343538    -0.083556   0.595025     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4583      0.3608      0.0000
  **************************************************************************
-     freq (    1) =      14.031666 [THz] =     468.045993 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000     0.683013   0.183013   )
- (  0.000000  -0.000000    -0.000000   0.000000     0.707107   0.000000   )
-     freq (    2) =      18.726129 [THz] =     624.636434 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000    -0.683013  -0.183013   )
- ( -0.000000   0.000000     0.000000  -0.000000     0.707107   0.000000   )
-     freq (    3) =      20.176351 [THz] =     673.010617 [cm-1]
- (  0.339651   0.099736    -0.599392  -0.124173    -0.000000  -0.000000   )
- (  0.352288  -0.034692    -0.612032   0.010296     0.000000   0.000000   )
-     freq (    4) =      39.332345 [THz] =    1311.985801 [cm-1]
- ( -0.599384  -0.124214    -0.351317  -0.043433     0.000000  -0.000000   )
- (  0.609172  -0.059989     0.353942  -0.005954    -0.000000   0.000000   )
-     freq (    5) =      39.967114 [THz] =    1333.159429 [cm-1]
- ( -0.592789   0.041748    -0.283182   0.258199    -0.000000   0.000000   )
- ( -0.459905   0.376336    -0.383167   0.006446     0.000000   0.000000   )
-     freq (    6) =      41.730372 [THz] =    1391.975393 [cm-1]
- ( -0.324632  -0.203649     0.590749  -0.064473    -0.000000   0.000000   )
- (  0.296581  -0.242689    -0.594173   0.009995     0.000000   0.000000   )
+     freq (    1) =      14.167163 [THz] =     472.565683 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.683013   0.183013   )
+ ( -0.000000   0.000000    -0.000000  -0.000000     0.707107   0.000000   )
+     freq (    2) =      18.787776 [THz] =     626.692748 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000    -0.683013  -0.183013   )
+ (  0.000000   0.000000     0.000000  -0.000000     0.707107   0.000000   )
+     freq (    3) =      20.231019 [THz] =     674.834167 [cm-1]
+ (  0.112463  -0.335660    -0.146261   0.594384    -0.000000  -0.000000   )
+ ( -0.021755  -0.353330    -0.012560   0.611986     0.000000   0.000000   )
+     freq (    4) =      39.414054 [THz] =    1314.711316 [cm-1]
+ (  0.587882   0.170526     0.346921   0.070435    -0.000000  -0.000000   )
+ ( -0.611986   0.012560    -0.353330  -0.021755     0.000000   0.000000   )
+     freq (    5) =      39.963169 [THz] =    1333.027843 [cm-1]
+ ( -0.537460  -0.252959    -0.373203   0.088702    -0.000000  -0.000000   )
+ ( -0.584617   0.105234    -0.337529  -0.182272    -0.000000   0.000000   )
+     freq (    6) =      41.597122 [THz] =    1387.530625 [cm-1]
+ (  0.263420  -0.278852    -0.049661   0.591933    -0.000000  -0.000000   )
+ (  0.182272   0.337529     0.105234  -0.584617    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4500      0.3753      0.0000
  **************************************************************************
-     freq (    1) =      14.016720 [THz] =     467.547452 [cm-1]
+     freq (    1) =      14.151162 [THz] =     472.031962 [cm-1]
  (  0.000000   0.000000     0.000000   0.000000    -0.672499  -0.218508   )
- (  0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    2) =      18.639553 [THz] =     621.748570 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.672499  -0.218508   )
- (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    3) =      20.770812 [THz] =     692.839709 [cm-1]
- (  0.315908   0.160334    -0.571440  -0.218979     0.000000   0.000000   )
- (  0.354266   0.000000    -0.608672  -0.063353     0.000000   0.000000   )
-     freq (    4) =      39.123635 [THz] =    1305.023983 [cm-1]
- (  0.571409   0.219059     0.342142   0.091887     0.000000   0.000000   )
- ( -0.611960   0.000000    -0.352363  -0.036676     0.000000   0.000000   )
-     freq (    5) =      39.821457 [THz] =    1328.300821 [cm-1]
- (  0.433071   0.395786     0.394253  -0.019166    -0.000000  -0.000000   )
- (  0.586683   0.000000     0.278096   0.280118     0.000000   0.000000   )
-     freq (    6) =      41.687451 [THz] =    1390.543673 [cm-1]
- ( -0.041323  -0.392550     0.457332   0.367483     0.000000  -0.000000   )
- (  0.394719   0.000000    -0.413342  -0.416348     0.000000   0.000000   )
+ (  0.000000  -0.000000     0.000000   0.000000    -0.707107   0.000000   )
+     freq (    2) =      18.702094 [THz] =     623.834706 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000    -0.672499  -0.218508   )
+ (  0.000000   0.000000     0.000000  -0.000000     0.707107   0.000000   )
+     freq (    3) =      20.825765 [THz] =     694.672750 [cm-1]
+ ( -0.135521   0.327333     0.173809  -0.586752     0.000000   0.000000   )
+ (  0.027737   0.353191     0.016014  -0.611744    -0.000000   0.000000   )
+     freq (    4) =      39.204033 [THz] =    1307.705783 [cm-1]
+ (  0.576855   0.204269     0.344475   0.082763    -0.000000  -0.000000   )
+ ( -0.611744   0.016014    -0.353191  -0.027737     0.000000   0.000000   )
+     freq (    5) =      39.820036 [THz] =    1328.253423 [cm-1]
+ ( -0.506136  -0.295913    -0.381441   0.103756    -0.000000  -0.000000   )
+ ( -0.572806   0.125025    -0.330709  -0.216550    -0.000000   0.000000   )
+     freq (    6) =      41.552873 [THz] =    1386.054647 [cm-1]
+ ( -0.308146   0.247606     0.058101  -0.583405    -0.000000  -0.000000   )
+ ( -0.216550  -0.330710    -0.125025   0.572806    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4417      0.3897      0.0000
  **************************************************************************
-     freq (    1) =      14.004266 [THz] =     467.132042 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.660141  -0.253404   )
- (  0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    2) =      18.543936 [THz] =     618.559119 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.660141  -0.253404   )
- (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    3) =      21.436677 [THz] =     715.050573 [cm-1]
- (  0.300297   0.188713    -0.555713  -0.255719     0.000000   0.000000   )
- (  0.354670   0.000000    -0.606582  -0.079169     0.000000   0.000000   )
-     freq (    4) =      38.885789 [THz] =    1297.090298 [cm-1]
- (  0.555643   0.255871     0.338644   0.105410     0.000000   0.000000   )
- ( -0.611726   0.000000    -0.351687  -0.045901     0.000000   0.000000   )
-     freq (    5) =      39.659542 [THz] =    1322.899926 [cm-1]
- (  0.378512   0.438172     0.405654  -0.013375    -0.000000   0.000000   )
- (  0.579021   0.000000     0.255059   0.315721     0.000000   0.000000   )
-     freq (    6) =      41.638780 [THz] =    1388.920198 [cm-1]
- (  0.035057  -0.404358     0.417295   0.401410    -0.000000   0.000000   )
- (  0.405875   0.000000    -0.363867  -0.450407     0.000000   0.000000   )
+     freq (    1) =      14.137587 [THz] =     471.579152 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.660141   0.253404   )
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.707107   0.000000   )
+     freq (    2) =      18.607752 [THz] =     620.687805 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.660141  -0.253404   )
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.707107   0.000000   )
+     freq (    3) =      21.491537 [THz] =     716.880515 [cm-1]
+ ( -0.158900   0.317102     0.200395  -0.577961    -0.000000  -0.000000   )
+ (  0.034707   0.352985     0.020038  -0.611388     0.000000   0.000000   )
+     freq (    4) =      38.964559 [THz] =    1299.717794 [cm-1]
+ ( -0.563599  -0.237809    -0.341978  -0.094097     0.000000   0.000000   )
+ (  0.611388  -0.020038     0.352985   0.034707    -0.000000   0.000000   )
+     freq (    5) =      39.660848 [THz] =    1322.943485 [cm-1]
+ ( -0.472697  -0.333530    -0.390415   0.113542    -0.000000  -0.000000   )
+ ( -0.560827   0.141977    -0.323794  -0.245912    -0.000000   0.000000   )
+     freq (    6) =      41.502557 [THz] =    1384.376297 [cm-1]
+ ( -0.345616   0.214160     0.068435  -0.574457    -0.000000  -0.000000   )
+ ( -0.245912  -0.323794    -0.141977   0.560827    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4333      0.4041      0.0000
  **************************************************************************
-     freq (    1) =      13.997904 [THz] =     466.919810 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.645974   0.287606   )
- ( -0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    2) =      18.439978 [THz] =     615.091447 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.645974   0.287606   )
- ( -0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    3) =      22.161527 [THz] =     739.228968 [cm-1]
- ( -0.304042  -0.183766     0.567059   0.228545    -0.000000  -0.000000   )
- ( -0.352884   0.041036     0.610770   0.027362     0.000000   0.000000   )
-     freq (    4) =      38.622111 [THz] =    1288.294947 [cm-1]
- (  0.566940   0.228839     0.346457   0.078605     0.000000   0.000000   )
- ( -0.607290   0.070620    -0.354906  -0.015899     0.000000   0.000000   )
-     freq (    5) =      39.486011 [THz] =    1317.111567 [cm-1]
- ( -0.571520  -0.021189    -0.246041   0.335230     0.000000   0.000000   )
- ( -0.341937   0.458436    -0.415414  -0.018610     0.000000   0.000000   )
-     freq (    6) =      41.573335 [THz] =    1386.737181 [cm-1]
- ( -0.261652  -0.323193     0.569874  -0.048252     0.000000   0.000000   )
- (  0.248619  -0.333323    -0.571340  -0.025595     0.000000   0.000000   )
+     freq (    1) =      14.130170 [THz] =     471.331727 [cm-1]
+ ( -0.000000   0.000000    -0.000000  -0.000000     0.645974   0.287606   )
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.707107   0.000000   )
+     freq (    2) =      18.505295 [THz] =     617.270196 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.645974  -0.287606   )
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.707107   0.000000   )
+     freq (    3) =      22.215893 [THz] =     741.042427 [cm-1]
+ ( -0.182669   0.304731     0.225818  -0.568135    -0.000000  -0.000000   )
+ (  0.042931   0.352683     0.024786  -0.610866     0.000000   0.000000   )
+     freq (    4) =      38.699012 [THz] =    1290.860083 [cm-1]
+ ( -0.547972  -0.271105    -0.339654  -0.104230     0.000000   0.000000   )
+ (  0.610866  -0.024786     0.352684   0.042931    -0.000000   0.000000   )
+     freq (    5) =      39.490245 [THz] =    1317.252792 [cm-1]
+ ( -0.438840  -0.365904    -0.399689   0.117397    -0.000000  -0.000000   )
+ ( -0.549727   0.155778    -0.317385  -0.269816    -0.000000   0.000000   )
+     freq (    6) =      41.435186 [THz] =    1382.129043 [cm-1]
+ ( -0.375581   0.180202     0.081284  -0.565561    -0.000000  -0.000000   )
+ ( -0.269816  -0.317385    -0.155778   0.549727    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4250      0.4186      0.0000
  **************************************************************************
-     freq (    1) =      14.001982 [THz] =     467.055851 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000     0.630037   0.321020   )
- (  0.000000   0.000000    -0.000000  -0.000000     0.707107   0.000000   )
-     freq (    2) =      18.327213 [THz] =     611.330009 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000    -0.630037  -0.321020   )
- ( -0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    3) =      22.933011 [THz] =     764.962920 [cm-1]
- (  0.262605   0.240558    -0.522557  -0.316393    -0.000000  -0.000000   )
- (  0.356021  -0.008873    -0.601835  -0.104711     0.000000   0.000000   )
-     freq (    4) =      38.336095 [THz] =    1278.754484 [cm-1]
- ( -0.522253  -0.316894    -0.334758  -0.121519     0.000000   0.000000   )
- (  0.610687  -0.015219     0.350861   0.061045    -0.000000   0.000000   )
-     freq (    5) =      39.303677 [THz] =    1311.029533 [cm-1]
- ( -0.554730  -0.110973    -0.282076   0.316848    -0.000000  -0.000000   )
- ( -0.365410   0.431876    -0.417937  -0.072716     0.000000   0.000000   )
-     freq (    6) =      41.477598 [THz] =    1383.543734 [cm-1]
- ( -0.196359  -0.376035     0.565050   0.027554    -0.000000  -0.000000   )
- (  0.274009  -0.323849    -0.557349  -0.096971     0.000000   0.000000   )
+     freq (    1) =      14.133387 [THz] =     471.439047 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000     0.630037   0.321020   )
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.707107   0.000000   )
+     freq (    2) =      18.394024 [THz] =     613.558601 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.630037  -0.321020   )
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.707107   0.000000   )
+     freq (    3) =      22.986521 [THz] =     766.747817 [cm-1]
+ ( -0.206903   0.289906     0.249849  -0.557424    -0.000000  -0.000000   )
+ (  0.052738   0.352240     0.030448  -0.610097     0.000000   0.000000   )
+     freq (    4) =      38.410999 [THz] =    1281.253027 [cm-1]
+ ( -0.529777  -0.304108    -0.337790  -0.112924     0.000000   0.000000   )
+ (  0.610097  -0.030448     0.352240   0.052738    -0.000000   0.000000   )
+     freq (    5) =      39.311049 [THz] =    1311.275440 [cm-1]
+ ( -0.405601  -0.393659    -0.408859   0.115560    -0.000000  -0.000000   )
+ ( -0.540111   0.166614    -0.311833  -0.288583    -0.000000   0.000000   )
+     freq (    6) =      41.337340 [THz] =    1378.865239 [cm-1]
+ ( -0.398699   0.146831     0.096751  -0.556883    -0.000000  -0.000000   )
+ ( -0.288583  -0.311833    -0.166614   0.540111    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4167      0.4330      0.0000
  **************************************************************************
-     freq (    1) =      14.021331 [THz] =     467.701246 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000    -0.612372  -0.353553   )
- ( -0.000000   0.000000     0.000000  -0.000000    -0.707107   0.000000   )
-     freq (    2) =      18.204031 [THz] =     607.221124 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000    -0.612372  -0.353553   )
- ( -0.000000   0.000000     0.000000  -0.000000     0.707107   0.000000   )
-     freq (    3) =      23.738464 [THz] =     791.829937 [cm-1]
- (  0.298298   0.196882    -0.574762  -0.204705    -0.000000  -0.000000   )
- (  0.341324  -0.106029    -0.609032   0.036556     0.000000   0.000000   )
-     freq (    4) =      38.031675 [THz] =    1268.600139 [cm-1]
- ( -0.574401  -0.205717    -0.355531  -0.036632     0.000000   0.000000   )
- (  0.582662  -0.180998     0.356771  -0.021414     0.000000   0.000000   )
-     freq (    5) =      39.112746 [THz] =    1304.660777 [cm-1]
- ( -0.560542  -0.002088    -0.199834   0.381909    -0.000000  -0.000000   )
- ( -0.227748   0.512194    -0.430257   0.025825     0.000000   0.000000   )
-     freq (    6) =      41.338819 [THz] =    1378.914570 [cm-1]
- ( -0.259902  -0.343860     0.552571  -0.094215    -0.000000  -0.000000   )
- (  0.175127  -0.393852    -0.559539   0.033585     0.000000   0.000000   )
+     freq (    1) =      14.152142 [THz] =     472.064642 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.612372   0.353553   )
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.707107   0.000000   )
+     freq (    2) =      18.272090 [THz] =     609.491315 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.612372  -0.353553   )
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.707107   0.000000   )
+     freq (    3) =      23.790843 [THz] =     793.577089 [cm-1]
+ ( -0.231691   0.272207     0.272207  -0.546009    -0.000000  -0.000000   )
+ (  0.064547   0.351584     0.037266  -0.608961     0.000000   0.000000   )
+     freq (    4) =      38.104585 [THz] =    1271.032149 [cm-1]
+ ( -0.508743  -0.336754    -0.336754  -0.119893     0.000000   0.000000   )
+ (  0.608961  -0.037266     0.351584   0.064547    -0.000000   0.000000   )
+     freq (    5) =      39.123474 [THz] =    1305.018614 [cm-1]
+ ( -0.373404  -0.417575    -0.417575   0.108771    -0.000000  -0.000000   )
+ ( -0.532165   0.174929    -0.307245  -0.302986    -0.000000   0.000000   )
+     freq (    6) =      41.196410 [THz] =    1374.164332 [cm-1]
+ ( -0.416017   0.114589     0.114589  -0.548333    -0.000000  -0.000000   )
+ ( -0.302986  -0.307246    -0.174929   0.532165    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4083      0.4474      0.0000
  **************************************************************************
-     freq (    1) =      14.060896 [THz] =     469.021008 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000    -0.593030  -0.385118   )
- ( -0.000000  -0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    2) =      18.067893 [THz] =     602.680030 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000    -0.593030  -0.385118   )
- ( -0.000000  -0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    3) =      24.564439 [THz] =     819.381502 [cm-1]
- (  0.153788   0.324738    -0.409268  -0.450992    -0.000000  -0.000000   )
- (  0.357054   0.040225    -0.559302  -0.240988     0.000000   0.000000   )
-     freq (    4) =      37.713644 [THz] =    1257.991761 [cm-1]
- ( -0.407816  -0.452305    -0.307737  -0.185483     0.000000   0.000000   )
- (  0.605183   0.068179     0.329985   0.142182     0.000000   0.000000   )
-     freq (    5) =      38.911041 [THz] =    1297.932630 [cm-1]
- ( -0.484715  -0.272977    -0.355296   0.253573    -0.000000  -0.000000   )
- ( -0.416047   0.369284    -0.400874  -0.172726     0.000000   0.000000   )
-     freq (    6) =      41.148190 [THz] =    1372.555872 [cm-1]
- ( -0.051434  -0.433462     0.528068   0.174956    -0.000000  -0.000000   )
- (  0.326455  -0.289762    -0.510890  -0.220129     0.000000   0.000000   )
+     freq (    1) =      14.191352 [THz] =     473.372539 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.593030   0.385118   )
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.707107   0.000000   )
+     freq (    2) =      18.136782 [THz] =     604.977919 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000     0.593030   0.385118   )
+ (  0.000000   0.000000     0.000000  -0.000000    -0.707107   0.000000   )
+     freq (    3) =      24.615524 [THz] =     821.085486 [cm-1]
+ ( -0.257124   0.251072     0.292539  -0.534108    -0.000000  -0.000000   )
+ (  0.078898   0.350607     0.045552  -0.607269     0.000000   0.000000   )
+     freq (    4) =      37.784673 [THz] =    1260.361030 [cm-1]
+ (  0.484489   0.368945     0.337015   0.124784    -0.000000  -0.000000   )
+ ( -0.607269   0.045552    -0.350607  -0.078898     0.000000   0.000000   )
+     freq (    5) =      38.925340 [THz] =    1298.409590 [cm-1]
+ (  0.342227   0.438372     0.425572  -0.097974     0.000000   0.000000   )
+ (  0.525771  -0.181260     0.303554   0.313951     0.000000   0.000000   )
+     freq (    6) =      41.003743 [THz] =    1367.737629 [cm-1]
+ ( -0.428629   0.083592     0.134338  -0.539669    -0.000000  -0.000000   )
+ ( -0.313951  -0.303554    -0.181260   0.525771    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4000      0.4619      0.0000
  **************************************************************************
-     freq (    1) =      14.125360 [THz] =     471.171309 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000    -0.572061  -0.415627   )
- (  0.000000  -0.000000    -0.000000   0.000000    -0.707107   0.000000   )
-     freq (    2) =      17.915679 [THz] =     597.602727 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000    -0.572061  -0.415627   )
- (  0.000000  -0.000000    -0.000000   0.000000     0.707107   0.000000   )
-     freq (    3) =      25.396272 [THz] =     847.128442 [cm-1]
- ( -0.290337  -0.216460     0.583547   0.168293    -0.000000  -0.000000   )
- ( -0.313458   0.181368     0.599114  -0.099558     0.000000   0.000000   )
-     freq (    4) =      37.388241 [THz] =    1247.137475 [cm-1]
- (  0.582549   0.171717     0.361176  -0.026491     0.000000   0.000000   )
- ( -0.525678   0.304159    -0.357248   0.059366     0.000000   0.000000   )
-     freq (    5) =      38.695021 [THz] =    1290.726974 [cm-1]
- ( -0.552703   0.007569    -0.168462   0.407533     0.000000   0.000000   )
- ( -0.131928   0.536780    -0.435014   0.072289     0.000000   0.000000   )
-     freq (    6) =      40.903391 [THz] =    1364.390251 [cm-1]
- ( -0.259732  -0.356373     0.538928  -0.122858     0.000000   0.000000   )
- (  0.105250  -0.428235    -0.545277   0.090612     0.000000   0.000000   )
+     freq (    1) =      14.255535 [THz] =     475.513455 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.572061   0.415627   )
+ ( -0.000000   0.000000    -0.000000  -0.000000     0.707107   0.000000   )
+     freq (    2) =      17.984954 [THz] =     599.913484 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000     0.572061   0.415627   )
+ ( -0.000000   0.000000    -0.000000  -0.000000    -0.707107   0.000000   )
+     freq (    3) =      25.446015 [THz] =     848.787711 [cm-1]
+ (  0.283283  -0.225740    -0.310376   0.521976     0.000000   0.000000   )
+ ( -0.096494  -0.349137    -0.055711   0.604722    -0.000000   0.000000   )
+     freq (    4) =      37.457569 [THz] =    1249.450001 [cm-1]
+ (  0.456485   0.400518     0.339175   0.127152    -0.000000  -0.000000   )
+ ( -0.604722   0.055711    -0.349137  -0.096494     0.000000   0.000000   )
+     freq (    5) =      38.713093 [THz] =    1291.329788 [cm-1]
+ ( -0.311742  -0.456615    -0.432700   0.084207    -0.000000  -0.000000   )
+ ( -0.520596   0.186172    -0.300566  -0.322459    -0.000000   0.000000   )
+     freq (    6) =      40.757146 [THz] =    1359.512060 [cm-1]
+ (  0.437543  -0.053626    -0.155383   0.530600     0.000000   0.000000   )
+ (  0.322459   0.300566     0.186172  -0.520596     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3917      0.4763      0.0000
  **************************************************************************
-     freq (    1) =      14.218808 [THz] =     474.288375 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.549525  -0.444997   )
- (  0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    2) =      17.744125 [THz] =     591.880311 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.549525  -0.444997   )
- (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    3) =      26.217660 [THz] =     874.527018 [cm-1]
- (  0.078022  -0.357995     0.135138   0.589483     0.000000  -0.000000   )
- ( -0.329894  -0.159430     0.380597   0.469998     0.000000   0.000000   )
-     freq (    4) =      37.063930 [THz] =    1236.319638 [cm-1]
- ( -0.128782  -0.590904    -0.223057  -0.290678     0.000000  -0.000000   )
- (  0.544520   0.263153     0.230582   0.284745     0.000000   0.000000   )
-     freq (    5) =      38.461206 [THz] =    1282.927732 [cm-1]
- ( -0.255436  -0.486623    -0.442429   0.046976    -0.000000   0.000000   )
- ( -0.524542   0.164030    -0.279995  -0.345765     0.000000   0.000000   )
-     freq (    6) =      40.610114 [THz] =    1354.607589 [cm-1]
- ( -0.206786   0.393941    -0.358164  -0.416855     0.000000  -0.000000   )
- ( -0.424638   0.132789     0.345869   0.427112     0.000000   0.000000   )
+     freq (    1) =      14.348478 [THz] =     478.613712 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.549525   0.444997   )
+ ( -0.000000   0.000000    -0.000000  -0.000000     0.707107   0.000000   )
+     freq (    2) =      17.813496 [THz] =     594.194271 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000     0.549525   0.444997   )
+ ( -0.000000  -0.000000    -0.000000   0.000000    -0.707107   0.000000   )
+     freq (    3) =      26.266118 [THz] =     876.143395 [cm-1]
+ ( -0.310197   0.195185     0.325077  -0.509907     0.000000   0.000000   )
+ (  0.118235   0.346901     0.068263  -0.600850    -0.000000   0.000000   )
+     freq (    4) =      37.131737 [THz] =    1238.581434 [cm-1]
+ ( -0.423989  -0.431177    -0.344000  -0.126426     0.000000   0.000000   )
+ (  0.600850  -0.068263     0.346901   0.118235    -0.000000   0.000000   )
+     freq (    5) =      38.483230 [THz] =    1283.662382 [cm-1]
+ ( -0.281341  -0.472681    -0.438989   0.068617    -0.000000  -0.000000   )
+ ( -0.516111   0.190289    -0.297977  -0.329590    -0.000000   0.000000   )
+     freq (    6) =      40.462386 [THz] =    1349.679926 [cm-1]
+ (  0.443662  -0.024154    -0.176917   0.520846    -0.000000  -0.000000   )
+ (  0.329590   0.297977     0.190289  -0.516111    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3833      0.4907      0.0000
  **************************************************************************
-     freq (    1) =      14.344499 [THz] =     478.480984 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000    -0.525483  -0.473147   )
- (  0.000000  -0.000000    -0.000000  -0.000000    -0.707107   0.000000   )
-     freq (    2) =      17.550248 [THz] =     585.413247 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000    -0.525483  -0.473147   )
- (  0.000000  -0.000000    -0.000000  -0.000000     0.707107   0.000000   )
-     freq (    3) =      27.010151 [THz] =     900.961668 [cm-1]
- ( -0.187200  -0.322387     0.525493   0.291342    -0.000000  -0.000000   )
- ( -0.329608   0.174172     0.600028   0.031446     0.000000   0.000000   )
-     freq (    4) =      36.752408 [THz] =    1225.928383 [cm-1]
- (  0.519605   0.301718     0.372768  -0.004623     0.000000   0.000000   )
- ( -0.531243   0.280720    -0.372286  -0.019511     0.000000   0.000000   )
-     freq (    5) =      38.207531 [THz] =    1274.466051 [cm-1]
- ( -0.522530  -0.159572    -0.270229   0.358434     0.000000   0.000000   )
- ( -0.213752   0.502803    -0.448271  -0.023493     0.000000   0.000000   )
-     freq (    6) =      40.282307 [THz] =    1343.673119 [cm-1]
- ( -0.131105  -0.429314     0.545579   0.029066     0.000000   0.000000   )
- (  0.175620  -0.413106    -0.545604  -0.028594     0.000000   0.000000   )
+     freq (    1) =      14.473052 [THz] =     482.769037 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.525483   0.473147   )
+ ( -0.000000   0.000000    -0.000000  -0.000000     0.707107   0.000000   )
+     freq (    2) =      17.619760 [THz] =     587.731922 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000     0.525483   0.473147   )
+ ( -0.000000  -0.000000    -0.000000   0.000000    -0.707107   0.000000   )
+     freq (    3) =      27.057454 [THz] =     902.539519 [cm-1]
+ ( -0.337757   0.158060     0.335750  -0.498206     0.000000   0.000000   )
+ (  0.145240   0.343465     0.083854  -0.594900    -0.000000   0.000000   )
+     freq (    4) =      36.818804 [THz] =    1228.143093 [cm-1]
+ (  0.385987   0.460381     0.352429   0.121889    -0.000000  -0.000000   )
+ ( -0.594900   0.083854    -0.343465  -0.145240     0.000000   0.000000   )
+     freq (    5) =      38.233672 [THz] =    1275.338009 [cm-1]
+ ( -0.250108  -0.486724    -0.444730   0.052540    -0.000000  -0.000000   )
+ ( -0.511549   0.194352    -0.295343  -0.336627    -0.000000   0.000000   )
+     freq (    6) =      40.133398 [THz] =    1338.706073 [cm-1]
+ (  0.447786   0.005765    -0.197861   0.510202    -0.000000  -0.000000   )
+ (  0.336627   0.295343     0.194352  -0.511549    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3750      0.5052      0.0000
  **************************************************************************
-     freq (    1) =      14.504779 [THz] =     483.827362 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000    -0.500000  -0.500000   )
- ( -0.000000   0.000000     0.000000  -0.000000    -0.707107   0.000000   )
-     freq (    2) =      17.331701 [THz] =     578.123300 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000    -0.500000  -0.500000   )
- ( -0.000000   0.000000     0.000000  -0.000000     0.707107   0.000000   )
-     freq (    3) =      27.752354 [THz] =     925.718878 [cm-1]
- (  0.273191   0.267543    -0.590830  -0.068608    -0.000000  -0.000000   )
- (  0.212643  -0.317798    -0.564277   0.188092     0.000000   0.000000   )
-     freq (    4) =      36.469857 [THz] =    1216.503498 [cm-1]
- ( -0.587912  -0.090263    -0.334275   0.185669     0.000000   0.000000   )
- (  0.330773  -0.494344     0.362755  -0.120918     0.000000   0.000000   )
-     freq (    5) =      37.934202 [THz] =    1265.348784 [cm-1]
- ( -0.542191   0.017053    -0.127707   0.435235    -0.000000  -0.000000   )
- (  0.002657   0.542452    -0.430307   0.143436     0.000000   0.000000   )
-     freq (    6) =      39.941059 [THz] =    1332.290323 [cm-1]
- ( -0.260608  -0.371243     0.518993  -0.157822    -0.000000  -0.000000   )
- ( -0.002222  -0.453578    -0.514622   0.171541     0.000000   0.000000   )
+     freq (    1) =      14.631187 [THz] =     488.043875 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.500000   0.500000   )
+ ( -0.000000   0.000000    -0.000000  -0.000000     0.707107   0.000000   )
+     freq (    2) =      17.401866 [THz] =     580.463769 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000     0.500000   0.500000   )
+ ( -0.000000  -0.000000    -0.000000   0.000000    -0.707107   0.000000   )
+     freq (    3) =      27.798684 [THz] =     927.264288 [cm-1]
+ ( -0.365526   0.112690     0.341160  -0.487135     0.000000   0.000000   )
+ (  0.178782   0.338150     0.103220  -0.585694    -0.000000   0.000000   )
+     freq (    4) =      36.534817 [THz] =    1218.670313 [cm-1]
+ ( -0.341160  -0.487135    -0.365526  -0.112690     0.000000   0.000000   )
+ (  0.585694  -0.103220     0.338150   0.178782    -0.000000   0.000000   )
+     freq (    5) =      37.964635 [THz] =    1266.363900 [cm-1]
+ ( -0.216811  -0.498591    -0.450547   0.037510    -0.000000  -0.000000   )
+ ( -0.505866   0.199248    -0.292062  -0.345108    -0.000000   0.000000   )
+     freq (    6) =      39.791166 [THz] =    1327.290433 [cm-1]
+ ( -0.450547  -0.037510     0.216811  -0.498591     0.000000   0.000000   )
+ ( -0.345108  -0.292062    -0.199248   0.505866     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3667      0.5196      0.0000
  **************************************************************************
-     freq (    1) =      14.701102 [THz] =     490.375992 [cm-1]
- ( -0.000000  -0.000000     0.000000  -0.000000    -0.473147  -0.525483   )
- (  0.000000   0.000000     0.000000  -0.000000    -0.707107   0.000000   )
-     freq (    2) =      17.087015 [THz] =     569.961479 [cm-1]
- ( -0.000000  -0.000000     0.000000  -0.000000    -0.473147  -0.525483   )
- (  0.000000   0.000000     0.000000  -0.000000     0.707107   0.000000   )
-     freq (    3) =      28.418916 [THz] =     947.952996 [cm-1]
- (  0.369770   0.142970    -0.530574   0.247631    -0.000000  -0.000000   )
- ( -0.028748  -0.395403    -0.391787   0.435124     0.000000   0.000000   )
-     freq (    4) =      36.238269 [THz] =    1208.778552 [cm-1]
- (  0.546117  -0.211154     0.153009  -0.365730    -0.000000  -0.000000   )
- (  0.042458   0.583975    -0.265275   0.294617     0.000000   0.000000   )
-     freq (    5) =      37.643741 [THz] =    1255.660027 [cm-1]
- ( -0.470944   0.258576     0.103757   0.447867    -0.000000  -0.000000   )
- (  0.286883   0.454256    -0.307618   0.341645     0.000000   0.000000   )
-     freq (    6) =      39.612282 [THz] =    1321.323498 [cm-1]
- ( -0.402981  -0.221260     0.376539  -0.383234    -0.000000  -0.000000   )
- ( -0.245482  -0.388701    -0.359498   0.399263     0.000000   0.000000   )
+     freq (    1) =      14.823995 [THz] =     494.475256 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.473147   0.525483   )
+ ( -0.000000   0.000000    -0.000000  -0.000000     0.707107   0.000000   )
+     freq (    2) =      17.158857 [THz] =     572.357856 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000     0.473147   0.525483   )
+ ( -0.000000  -0.000000    -0.000000   0.000000    -0.707107   0.000000   )
+     freq (    3) =      28.464492 [THz] =     949.473243 [cm-1]
+ ( -0.392409   0.057287     0.339708  -0.476793     0.000000   0.000000   )
+ (  0.220000   0.329949     0.127017  -0.571489    -0.000000   0.000000   )
+     freq (    4) =      36.301595 [THz] =    1210.890853 [cm-1]
+ ( -0.288009  -0.509690    -0.384271  -0.097991     0.000000   0.000000   )
+ (  0.571489  -0.127017     0.329949   0.220000    -0.000000   0.000000   )
+     freq (    5) =      37.678668 [THz] =    1256.825069 [cm-1]
+ ( -0.180100  -0.507722    -0.457336   0.025029    -0.000000  -0.000000   )
+ ( -0.497821   0.205892    -0.287417  -0.356615    -0.000000   0.000000   )
+     freq (    6) =      39.461437 [THz] =    1316.291840 [cm-1]
+ ( -0.452214  -0.072697     0.232185  -0.486115     0.000000   0.000000   )
+ ( -0.356615  -0.287417    -0.205892   0.497821     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3583      0.5340      0.0000
  **************************************************************************
-     freq (    1) =      14.934123 [THz] =     498.148731 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000    -0.444997  -0.549525   )
- (  0.000000  -0.000000    -0.000000   0.000000    -0.707107   0.000000   )
-     freq (    2) =      16.815694 [THz] =     560.911182 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000    -0.444997  -0.549525   )
- (  0.000000  -0.000000    -0.000000   0.000000     0.707107   0.000000   )
-     freq (    3) =      28.980017 [THz] =     966.669299 [cm-1]
- ( -0.145799  -0.389821     0.555903   0.133245    -0.000000  -0.000000   )
- ( -0.195298   0.367527     0.568518  -0.059754     0.000000   0.000000   )
-     freq (    4) =      36.085954 [THz] =    1203.697865 [cm-1]
- (  0.535425   0.200257     0.338796  -0.241732     0.000000   0.000000   )
- ( -0.268245   0.504804    -0.413914   0.043504     0.000000   0.000000   )
-     freq (    5) =      37.340196 [THz] =    1245.534857 [cm-1]
- ( -0.510237  -0.144280    -0.222179   0.411677     0.000000   0.000000   )
- ( -0.060633   0.526765    -0.465243   0.048899     0.000000   0.000000   )
-     freq (    6) =      39.323466 [THz] =    1311.689648 [cm-1]
- ( -0.127290  -0.450155     0.529405  -0.029813     0.000000   0.000000   )
- (  0.053494  -0.464737    -0.527339   0.055425     0.000000   0.000000   )
+     freq (    1) =      15.051945 [THz] =     502.078843 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.444997   0.549525   )
+ ( -0.000000   0.000000    -0.000000  -0.000000     0.707107   0.000000   )
+     freq (    2) =      16.890681 [THz] =     563.412486 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000     0.444997   0.549525   )
+ ( -0.000000  -0.000000    -0.000000   0.000000    -0.707107   0.000000   )
+     freq (    3) =      29.025084 [THz] =     968.172579 [cm-1]
+ ( -0.416187  -0.009325     0.329670  -0.466925     0.000000   0.000000   )
+ (  0.269162   0.317570     0.155401  -0.550047    -0.000000   0.000000   )
+     freq (    4) =      36.147268 [THz] =    1205.743061 [cm-1]
+ ( -0.225387  -0.525264    -0.409031  -0.077409     0.000000   0.000000   )
+ (  0.550047  -0.155401     0.317570   0.269162    -0.000000   0.000000   )
+     freq (    5) =      37.379788 [THz] =    1246.855519 [cm-1]
+ ( -0.139081  -0.513158    -0.465907   0.015988    -0.000000  -0.000000   )
+ ( -0.486325   0.214855    -0.280780  -0.372139    -0.000000   0.000000   )
+     freq (    6) =      39.171592 [THz] =    1306.623658 [cm-1]
+ ( -0.452402  -0.112506     0.242733  -0.473028     0.000000   0.000000   )
+ ( -0.372140  -0.280780    -0.214855   0.486325     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3500      0.5485      0.0000
  **************************************************************************
-     freq (    1) =      15.203799 [THz] =     507.144154 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.415627   0.572061   )
- ( -0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    2) =      16.518163 [THz] =     550.986601 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.415627   0.572061   )
- ( -0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    3) =      29.403562 [THz] =     980.797270 [cm-1]
- (  0.006575  -0.441684     0.505249   0.222702    -0.000000  -0.000000   )
- ( -0.236489   0.373096     0.544683   0.090513     0.000000   0.000000   )
-     freq (    4) =      36.044998 [THz] =    1202.331726 [cm-1]
- (  0.446604   0.324680     0.378444  -0.227834     0.000000   0.000000   )
- ( -0.295604   0.466359    -0.435757  -0.072412     0.000000   0.000000   )
-     freq (    5) =      37.027937 [THz] =    1235.119018 [cm-1]
- ( -0.433124  -0.290121    -0.322892   0.352100     0.000000   0.000000   )
- ( -0.162321   0.495397    -0.471275  -0.078315     0.000000   0.000000   )
-     freq (    6) =      39.099811 [THz] =    1304.229293 [cm-1]
- (  0.025456  -0.477059     0.510368   0.106261     0.000000   0.000000   )
- (  0.148753  -0.453989    -0.514260  -0.085458     0.000000   0.000000   )
+     freq (    1) =      15.315027 [THz] =     510.854322 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.415627   0.572061   )
+ ( -0.000000   0.000000    -0.000000  -0.000000     0.707107   0.000000   )
+     freq (    2) =      16.598043 [THz] =     553.651111 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000     0.415627   0.572061   )
+ ( -0.000000  -0.000000    -0.000000   0.000000    -0.707107   0.000000   )
+     freq (    3) =      29.448373 [THz] =     982.291997 [cm-1]
+ ( -0.433291  -0.086236     0.310066  -0.456817     0.000000   0.000000   )
+ (  0.324448   0.299852     0.187320  -0.519359    -0.000000   0.000000   )
+     freq (    4) =      36.103795 [THz] =    1204.292965 [cm-1]
+ ( -0.153726  -0.530274    -0.438733  -0.051879     0.000000   0.000000   )
+ (  0.519358  -0.187321     0.299852   0.324448    -0.000000   0.000000   )
+     freq (    5) =      37.072181 [THz] =    1236.594857 [cm-1]
+ ( -0.094090  -0.513870    -0.476429   0.009995    -0.000000  -0.000000   )
+ ( -0.471034   0.225925    -0.271952  -0.391314    -0.000000   0.000000   )
+     freq (    6) =      38.946905 [THz] =    1299.128907 [cm-1]
+ ( -0.450022  -0.156731     0.248279  -0.459644     0.000000   0.000000   )
+ ( -0.391314  -0.271952    -0.225925   0.471034     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3417      0.5629      0.0000
  **************************************************************************
-     freq (    1) =      15.509443 [THz] =     517.339335 [cm-1]
- ( -0.000000   0.000000    -0.000000  -0.000000    -0.385118  -0.593030   )
- (  0.000000  -0.000000    -0.000000  -0.000000    -0.707107   0.000000   )
-     freq (    2) =      16.195603 [THz] =     540.227150 [cm-1]
- ( -0.000000   0.000000    -0.000000  -0.000000    -0.385118  -0.593030   )
- (  0.000000  -0.000000    -0.000000  -0.000000     0.707107   0.000000   )
-     freq (    3) =      29.662830 [THz] =     989.445496 [cm-1]
- (  0.022948  -0.470430     0.511483   0.128664    -0.000000  -0.000000   )
- ( -0.143683   0.448538     0.524094   0.059110     0.000000   0.000000   )
-     freq (    4) =      36.142974 [THz] =    1205.599842 [cm-1]
- (  0.436851   0.295517     0.335382  -0.330681     0.000000   0.000000   )
- ( -0.160897   0.502276    -0.468022  -0.052786     0.000000   0.000000   )
-     freq (    5) =      36.710664 [THz] =    1224.535952 [cm-1]
- ( -0.425916  -0.282256    -0.300511   0.385513     0.000000   0.000000   )
- ( -0.096085   0.501837    -0.485722  -0.054783     0.000000   0.000000   )
-     freq (    6) =      38.960117 [THz] =    1299.569628 [cm-1]
- (  0.028455  -0.487973     0.506296   0.068827     0.000000   0.000000   )
- (  0.091920  -0.480081    -0.507734  -0.057265     0.000000   0.000000   )
+     freq (    1) =      15.612824 [THz] =     520.787761 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.385118   0.593030   )
+ ( -0.000000   0.000000    -0.000000  -0.000000     0.707107   0.000000   )
+     freq (    2) =      16.282153 [THz] =     543.114173 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000     0.385118   0.593030   )
+ ( -0.000000  -0.000000    -0.000000   0.000000    -0.707107   0.000000   )
+     freq (    3) =      29.707582 [THz] =     990.938259 [cm-1]
+ ( -0.439667  -0.168939     0.282126  -0.445598     0.000000   0.000000   )
+ (  0.381144   0.276724     0.220054  -0.479301    -0.000000   0.000000   )
+     freq (    4) =      36.198745 [THz] =    1207.460156 [cm-1]
+ (  0.076493   0.521825     0.470369   0.024495    -0.000000  -0.000000   )
+ ( -0.479301   0.220054    -0.276724  -0.381144     0.000000   0.000000   )
+     freq (    5) =      36.759248 [THz] =    1226.156526 [cm-1]
+ ( -0.046923  -0.509361    -0.488181   0.005355    -0.000000  -0.000000   )
+ ( -0.452742   0.238065    -0.261391  -0.412340    -0.000000   0.000000   )
+     freq (    6) =      38.806427 [THz] =    1294.443086 [cm-1]
+ (  0.443797   0.203454    -0.250043   0.446239    -0.000000  -0.000000   )
+ (  0.412340   0.261391     0.238065  -0.452742    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3333      0.5774      0.0000
  **************************************************************************
-     freq (    1) =      15.849703 [THz] =     528.689178 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.707058  -0.008284   )
- (  0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    2) =      15.849703 [THz] =     528.689185 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.707058  -0.008284   )
- (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    3) =      29.747732 [THz] =     992.277545 [cm-1]
- (  0.500000  -0.000000     0.000000   0.500000    -0.000000   0.000000   )
- ( -0.500000   0.000000     0.000000   0.500000     0.000000   0.000000   )
-     freq (    4) =      36.390846 [THz] =    1213.867954 [cm-1]
- (  0.499768  -0.015221    -0.015221  -0.499768    -0.000000   0.000000   )
- (  0.500000   0.000000     0.000000   0.500000     0.000000   0.000000   )
-     freq (    5) =      36.390846 [THz] =    1213.867956 [cm-1]
- ( -0.499768   0.015221     0.015221   0.499768    -0.000000   0.000000   )
- (  0.500000   0.000000    -0.000000   0.500000     0.000000   0.000000   )
-     freq (    6) =      38.913415 [THz] =    1298.011811 [cm-1]
- ( -0.500000   0.000000    -0.000000  -0.500000    -0.000000   0.000000   )
- ( -0.500000   0.000000     0.000000   0.500000     0.000000   0.000000   )
+     freq (    1) =      15.944457 [THz] =     531.849835 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000     0.707096  -0.003973   )
+ (  0.000000   0.000000    -0.000000   0.000000    -0.707107   0.000000   )
+     freq (    2) =      15.944457 [THz] =     531.849850 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.707096  -0.003973   )
+ (  0.000000   0.000000    -0.000000   0.000000     0.707107   0.000000   )
+     freq (    3) =      29.792495 [THz] =     993.770675 [cm-1]
+ ( -0.309867   0.392406    -0.392406  -0.309867     0.000000  -0.000000   )
+ (  0.309867  -0.392406    -0.392406  -0.309867    -0.000000   0.000000   )
+     freq (    4) =      36.443227 [THz] =    1215.615209 [cm-1]
+ ( -0.000000  -0.500000    -0.500000   0.000000     0.000000   0.000000   )
+ (  0.008314  -0.499931     0.499931   0.008314    -0.000000   0.000000   )
+     freq (    5) =      36.443227 [THz] =    1215.615214 [cm-1]
+ ( -0.000000   0.500000     0.500000   0.000000     0.000000   0.000000   )
+ (  0.008314  -0.499931     0.499931   0.008314     0.000000   0.000000   )
+     freq (    6) =      38.759433 [THz] =    1292.875522 [cm-1]
+ ( -0.004809  -0.499977     0.499977  -0.004809    -0.000000   0.000000   )
+ ( -0.004809  -0.499977    -0.499977   0.004809     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3167      0.5485      0.0000
  **************************************************************************
-     freq (    1) =      15.095492 [THz] =     503.531417 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.287606  -0.645974   )
+     freq (    1) =      15.209127 [THz] =     507.321877 [cm-1]
+ (  0.000000   0.000000     0.000000   0.000000     0.287606  -0.645974   )
  ( -0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    2) =      16.624823 [THz] =     554.544405 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.287606  -0.645974   )
- ( -0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    3) =      29.456116 [THz] =     982.550255 [cm-1]
- (  0.015080   0.544716    -0.429165  -0.137385     0.000000  -0.000000   )
- (  0.203266  -0.505594    -0.450167  -0.020167     0.000000   0.000000   )
-     freq (    4) =      35.744196 [THz] =    1192.298027 [cm-1]
- ( -0.398074   0.266254     0.224171   0.469460    -0.000000   0.000000   )
- (  0.089879  -0.470400     0.519715   0.023283     0.000000   0.000000   )
-     freq (    5) =      37.273609 [THz] =    1243.313760 [cm-1]
- ( -0.367839   0.260291     0.149720   0.523953     0.000000  -0.000000   )
- ( -0.168088   0.418095    -0.544379  -0.024387     0.000000   0.000000   )
-     freq (    6) =      39.080687 [THz] =    1303.591405 [cm-1]
- ( -0.028071  -0.519478     0.476969   0.043063     0.000000  -0.000000   )
- (  0.097635  -0.510992    -0.478430  -0.021433     0.000000   0.000000   )
+     freq (    2) =      16.702399 [THz] =     557.132047 [cm-1]
+ ( -0.000000   0.000000    -0.000000  -0.000000    -0.287606   0.645974   )
+ ( -0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
+     freq (    3) =      29.500758 [THz] =     984.039379 [cm-1]
+ ( -0.387023   0.383646    -0.193270  -0.407033     0.000000  -0.000000   )
+ (  0.507894  -0.197521    -0.293233  -0.342116    -0.000000   0.000000   )
+     freq (    4) =      35.802618 [THz] =    1194.246791 [cm-1]
+ (  0.086801   0.470213     0.520637  -0.017408     0.000000  -0.000000   )
+ ( -0.394291  -0.270497     0.227603  -0.468575     0.000000   0.000000   )
+     freq (    5) =      37.318840 [THz] =    1244.822506 [cm-1]
+ (  0.128731   0.431807     0.544324   0.026135    -0.000000   0.000000   )
+ (  0.342116   0.293233    -0.197521   0.507894     0.000000   0.000000   )
+     freq (    6) =      38.927853 [THz] =    1298.493405 [cm-1]
+ ( -0.398535   0.335464    -0.250154  -0.407501     0.000000  -0.000000   )
+ ( -0.468560   0.227633     0.270523   0.394273     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3000      0.5196      0.0000
  **************************************************************************
-     freq (    1) =      14.268981 [THz] =     475.961982 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000     0.218508  -0.672499   )
- (  0.000000  -0.000000    -0.000000  -0.000000    -0.707107   0.000000   )
-     freq (    2) =      17.501849 [THz] =     583.798854 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000     0.218508  -0.672499   )
+     freq (    1) =      14.400480 [THz] =     480.348308 [cm-1]
+ ( -0.000000   0.000000    -0.000000  -0.000000    -0.218508   0.672498   )
  (  0.000000  -0.000000    -0.000000  -0.000000     0.707107   0.000000   )
-     freq (    3) =      28.731517 [THz] =     958.380257 [cm-1]
- ( -0.018490   0.570233    -0.341597  -0.240426    -0.000000   0.000000   )
- (  0.380626  -0.425007    -0.413065  -0.062212     0.000000   0.000000   )
-     freq (    4) =      35.065553 [THz] =    1169.660938 [cm-1]
- ( -0.378407   0.261531     0.175079   0.507698     0.000000  -0.000000   )
- (  0.188473  -0.419605     0.531048   0.079982     0.000000   0.000000   )
-     freq (    5) =      38.473702 [THz] =    1283.344551 [cm-1]
- ( -0.325880   0.261333     0.054142   0.567958    -0.000000   0.000000   )
- ( -0.278680   0.311175    -0.564169  -0.084971     0.000000   0.000000   )
-     freq (    6) =      39.485862 [THz] =    1317.106569 [cm-1]
- ( -0.020804  -0.536635     0.447461   0.106624    -0.000000   0.000000   )
- (  0.220042  -0.489889    -0.454860  -0.068507     0.000000   0.000000   )
+     freq (    2) =      17.565945 [THz] =     585.936858 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000    -0.218508   0.672498   )
+ (  0.000000   0.000000    -0.000000   0.000000    -0.707107   0.000000   )
+     freq (    3) =      28.776216 [THz] =     959.871246 [cm-1]
+ ( -0.319003   0.473091    -0.161086  -0.385322     0.000000  -0.000000   )
+ (  0.548514  -0.157197    -0.316685  -0.272273    -0.000000   0.000000   )
+     freq (    4) =      35.129068 [THz] =    1171.779583 [cm-1]
+ (  0.161838   0.429511     0.536138  -0.043417    -0.000000   0.000000   )
+ ( -0.358479  -0.286643     0.206968  -0.496481    -0.000000   0.000000   )
+     freq (    5) =      38.511664 [THz] =    1284.610825 [cm-1]
+ (  0.217048   0.356808     0.570244   0.019997    -0.000000   0.000000   )
+ (  0.272273   0.316685    -0.157197   0.548514     0.000000   0.000000   )
+     freq (    6) =      39.336007 [THz] =    1312.107950 [cm-1]
+ (  0.350257  -0.408226     0.252358   0.383389     0.000000  -0.000000   )
+ (  0.496480  -0.206970    -0.286645  -0.358477     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2833      0.4907      0.0000
  **************************************************************************
-     freq (    1) =      13.377567 [THz] =     446.227617 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.147016  -0.691655   )
- ( -0.000000   0.000000     0.000000  -0.000000    -0.707107   0.000000   )
-     freq (    2) =      18.440161 [THz] =     615.097573 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.147016  -0.691655   )
- ( -0.000000   0.000000     0.000000  -0.000000     0.707107   0.000000   )
-     freq (    3) =      27.743550 [THz] =     925.425222 [cm-1]
- (  0.144600   0.566290    -0.349188  -0.190983     0.000000  -0.000000   )
- (  0.360834  -0.459774    -0.396563   0.033823     0.000000   0.000000   )
-     freq (    4) =      34.303754 [THz] =    1144.250070 [cm-1]
- ( -0.251394   0.364207     0.298616   0.463663    -0.000000   0.000000   )
- (  0.134743  -0.421532     0.549507  -0.046868     0.000000   0.000000   )
-     freq (    5) =      39.785323 [THz] =    1327.095527 [cm-1]
- ( -0.190364   0.349526     0.184733   0.554497     0.000000  -0.000000   )
- ( -0.245719   0.313095    -0.582346   0.049668     0.000000   0.000000   )
-     freq (    6) =      39.968435 [THz] =    1333.203485 [cm-1]
- (  0.191926   0.517029    -0.442207  -0.017268    -0.000000   0.000000   )
- ( -0.167919   0.525317     0.440943  -0.037608     0.000000   0.000000   )
+     freq (    1) =      13.522666 [THz] =     451.067576 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000    -0.147016   0.691655   )
+ (  0.000000   0.000000    -0.000000   0.000000     0.707107   0.000000   )
+     freq (    2) =      18.496366 [THz] =     616.972355 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000    -0.147016   0.691655   )
+ (  0.000000   0.000000    -0.000000   0.000000    -0.707107   0.000000   )
+     freq (    3) =      27.788942 [THz] =     926.939338 [cm-1]
+ (  0.244766  -0.530831     0.150202   0.368439    -0.000000   0.000000   )
+ ( -0.570121   0.129051     0.329159   0.223523     0.000000   0.000000   )
+     freq (    4) =      34.372428 [THz] =    1146.540797 [cm-1]
+ ( -0.226150  -0.379205    -0.547224   0.074865     0.000000  -0.000000   )
+ (  0.323900   0.300049    -0.187004   0.519701     0.000000   0.000000   )
+     freq (    5) =      39.815759 [THz] =    1328.110753 [cm-1]
+ (  0.275497   0.287078     0.584490  -0.007692     0.000000  -0.000000   )
+ (  0.223523   0.329165    -0.129050   0.570117    -0.000000   0.000000   )
+     freq (    6) =      39.822643 [THz] =    1328.340390 [cm-1]
+ (  0.290978  -0.469454     0.254429   0.360847     0.000000  -0.000000   )
+ (  0.519702  -0.186988    -0.300047  -0.323909     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2667      0.4619      0.0000
  **************************************************************************
-     freq (    1) =      12.421997 [THz] =     414.353233 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.073913  -0.703233   )
- ( -0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    2) =      19.392343 [THz] =     646.858951 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.073913  -0.703233   )
- ( -0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    3) =      26.585325 [THz] =     886.790979 [cm-1]
- (  0.119553   0.580319    -0.302808  -0.239257     0.000000  -0.000000   )
- (  0.460978  -0.372240    -0.385849  -0.007577     0.000000   0.000000   )
-     freq (    4) =      33.411197 [THz] =    1114.477555 [cm-1]
- ( -0.231613   0.357742     0.261192   0.500155    -0.000000   0.000000   )
- (  0.217133  -0.366711     0.564140   0.011078     0.000000   0.000000   )
-     freq (    5) =      40.423337 [THz] =    1348.377385 [cm-1]
- (  0.180627   0.534556    -0.418576  -0.080113    -0.000000   0.000000   )
- ( -0.287482   0.485521     0.426091   0.008367     0.000000   0.000000   )
-     freq (    6) =      41.080510 [THz] =    1370.298322 [cm-1]
- (  0.168516  -0.347187    -0.144896  -0.574516    -0.000000   0.000000   )
- (  0.300253  -0.242455     0.592392   0.011633     0.000000   0.000000   )
+     freq (    1) =      12.577957 [THz] =     419.555483 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.073913  -0.703233   )
+ ( -0.000000  -0.000000     0.000000  -0.000000    -0.707107   0.000000   )
+     freq (    2) =      19.444836 [THz] =     648.609912 [cm-1]
+ (  0.000000   0.000000     0.000000  -0.000000     0.073913  -0.703233   )
+ ( -0.000000  -0.000000     0.000000  -0.000000     0.707107   0.000000   )
+     freq (    3) =      26.631517 [THz] =     888.331779 [cm-1]
+ ( -0.169425   0.567867    -0.152846  -0.354204     0.000000  -0.000000   )
+ (  0.582466  -0.109138    -0.336287  -0.189033    -0.000000   0.000000   )
+     freq (    4) =      33.485012 [THz] =    1116.939784 [cm-1]
+ (  0.279667   0.320282     0.554233  -0.109692    -0.000000   0.000000   )
+ ( -0.289294  -0.311614     0.167024  -0.539731    -0.000000   0.000000   )
+     freq (    5) =      40.282185 [THz] =    1343.669055 [cm-1]
+ (  0.222526  -0.519315     0.255137   0.340146     0.000000  -0.000000   )
+ (  0.539731  -0.167024    -0.311614  -0.289294     0.000000   0.000000   )
+     freq (    6) =      41.103142 [THz] =    1371.053248 [cm-1]
+ (  0.314685   0.223149     0.590683  -0.047656     0.000000  -0.000000   )
+ (  0.189033   0.336287    -0.109138   0.582466    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2500      0.4330      0.0000
  **************************************************************************
-     freq (    1) =      11.400261 [THz] =     380.271788 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000     0.000000  -0.707107   )
- (  0.000000  -0.000000    -0.000000  -0.000000    -0.707107   0.000000   )
-     freq (    2) =      20.315502 [THz] =     677.652221 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000     0.000000  -0.707107   )
- (  0.000000  -0.000000    -0.000000  -0.000000     0.707107   0.000000   )
-     freq (    3) =      25.311411 [THz] =     844.297803 [cm-1]
- (  0.170518   0.572731    -0.295346  -0.235951    -0.000000   0.000000   )
- (  0.490706  -0.341036    -0.378024  -0.000000     0.000000   0.000000   )
-     freq (    4) =      32.371851 [THz] =    1079.808716 [cm-1]
- ( -0.165645   0.376374     0.286905   0.498589     0.000000  -0.000000   )
- (  0.243604  -0.331289     0.575243   0.000000     0.000000   0.000000   )
-     freq (    5) =      40.834515 [THz] =    1362.092815 [cm-1]
- ( -0.231720  -0.526508     0.401350   0.089515    -0.000000   0.000000   )
- (  0.340777  -0.463440    -0.411212  -0.000000     0.000000   0.000000   )
-     freq (    6) =      42.293707 [THz] =    1410.766225 [cm-1]
- ( -0.107869   0.362307     0.186835   0.567618    -0.000000   0.000000   )
- ( -0.310418   0.215738    -0.597577  -0.000000     0.000000   0.000000   )
+     freq (    1) =      11.569944 [THz] =     385.931794 [cm-1]
+ (  0.000000   0.000000     0.000000  -0.000000    -0.000000   0.707107   )
+ (  0.000000   0.000000    -0.000000   0.000000     0.707107   0.000000   )
+     freq (    2) =      20.365320 [THz] =     679.313940 [cm-1]
+ (  0.000000   0.000000     0.000000  -0.000000     0.000000  -0.707107   )
+ ( -0.000000  -0.000000     0.000000  -0.000000     0.707107   0.000000   )
+     freq (    3) =      25.357810 [THz] =     845.845511 [cm-1]
+ ( -0.094288   0.590194    -0.163312  -0.340749     0.000000   0.000000   )
+ (  0.590194  -0.094288    -0.340749  -0.163312     0.000000   0.000000   )
+     freq (    4) =      32.450073 [THz] =    1082.417913 [cm-1]
+ ( -0.321434  -0.255030    -0.556740   0.147242    -0.000000  -0.000000   )
+ (  0.255030   0.321434    -0.147242   0.556740     0.000000   0.000000   )
+     freq (    5) =      40.698431 [THz] =    1357.553546 [cm-1]
+ (  0.147242  -0.556740     0.255030   0.321434    -0.000000  -0.000000   )
+ (  0.556740  -0.147242    -0.321434  -0.255030     0.000000   0.000000   )
+     freq (    6) =      42.308384 [THz] =    1411.255796 [cm-1]
+ ( -0.340749  -0.163312    -0.590194   0.094288    -0.000000   0.000000   )
+ ( -0.163312  -0.340749     0.094288  -0.590194     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2333      0.4041      0.0000
  **************************************************************************
-     freq (    1) =      10.313617 [THz] =     344.025241 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.073913   0.703233   )
- ( -0.000000   0.000000     0.000000  -0.000000     0.707107   0.000000   )
-     freq (    2) =      21.180912 [THz] =     706.519177 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000    -0.073913  -0.703233   )
- (  0.000000  -0.000000    -0.000000   0.000000     0.707107   0.000000   )
-     freq (    3) =      23.957027 [THz] =     799.120416 [cm-1]
- ( -0.223773  -0.557861     0.295195   0.227104    -0.000000  -0.000000   )
- ( -0.511421   0.315805     0.372374  -0.007313     0.000000   0.000000   )
-     freq (    4) =      31.198862 [THz] =    1040.682019 [cm-1]
- (  0.098724  -0.385732    -0.315955  -0.491565     0.000000   0.000000   )
- ( -0.265328   0.296879    -0.584237   0.011473    -0.000000   0.000000   )
-     freq (    5) =      41.241376 [THz] =    1375.664243 [cm-1]
- (  0.279778   0.513019    -0.385817  -0.098392     0.000000  -0.000000   )
- ( -0.389395   0.435701     0.398089  -0.007818     0.000000   0.000000   )
-     freq (    6) =      43.404917 [THz] =    1447.832200 [cm-1]
- ( -0.049304   0.369168     0.234503   0.553437    -0.000000   0.000000   )
- ( -0.316897   0.195685    -0.600953   0.011801    -0.000000   0.000000   )
+     freq (    1) =      10.505486 [THz] =     350.425281 [cm-1]
+ (  0.000000  -0.000000     0.000000   0.000000    -0.073913  -0.703233   )
+ ( -0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
+     freq (    2) =      21.226590 [THz] =     708.042826 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000    -0.073913  -0.703233   )
+ (  0.000000   0.000000    -0.000000   0.000000     0.707107   0.000000   )
+     freq (    3) =      24.003462 [THz] =     800.669299 [cm-1]
+ ( -0.019747   0.600846    -0.177955  -0.326996    -0.000000  -0.000000   )
+ (  0.595490  -0.082445    -0.343806  -0.142799    -0.000000   0.000000   )
+     freq (    4) =      31.280486 [THz] =    1043.404696 [cm-1]
+ ( -0.350881  -0.186530    -0.554109   0.187224     0.000000   0.000000   )
+ (  0.222185   0.329461    -0.128278   0.570643    -0.000000   0.000000   )
+     freq (    5) =      41.110855 [THz] =    1371.310528 [cm-1]
+ (  0.067927  -0.580926     0.255406   0.304432    -0.000000  -0.000000   )
+ (  0.570643  -0.128278    -0.329461  -0.222185     0.000000   0.000000   )
+     freq (    6) =      43.411614 [THz] =    1448.055589 [cm-1]
+ ( -0.356850  -0.106079    -0.583610   0.144239    -0.000000  -0.000000   )
+ ( -0.142799  -0.343806     0.082445  -0.595490    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2167      0.3753      0.0000
  **************************************************************************
-     freq (    1) =       9.172182 [THz] =     305.951064 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.147016   0.691655   )
- ( -0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    2) =      21.976314 [THz] =     733.050913 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.147016   0.691655   )
+     freq (    1) =       9.396195 [THz] =     313.423322 [cm-1]
+ (  0.000000  -0.000000     0.000000   0.000000    -0.147016  -0.691655   )
  ( -0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    3) =      22.540725 [THz] =     751.877654 [cm-1]
- ( -0.231589  -0.557466     0.280048   0.239105    -0.000000  -0.000000   )
- ( -0.549688   0.249489     0.367876   0.016304     0.000000   0.000000   )
-     freq (    4) =      29.906400 [THz] =     997.570116 [cm-1]
- (  0.064801  -0.381792    -0.306768  -0.505894     0.000000   0.000000   )
- ( -0.303791   0.240156    -0.591058  -0.026196    -0.000000   0.000000   )
-     freq (    5) =      41.681586 [THz] =    1390.348063 [cm-1]
- (  0.282828   0.519658    -0.362545  -0.136108    -0.000000  -0.000000   )
- ( -0.464128   0.366907     0.386872   0.017146     0.000000   0.000000   )
-     freq (    6) =      44.415548 [THz] =    1481.543210 [cm-1]
- ( -0.023346   0.367496     0.238917   0.554365     0.000000   0.000000   )
- ( -0.335315   0.152191    -0.603065  -0.026728    -0.000000   0.000000   )
+     freq (    2) =      22.015912 [THz] =     734.371786 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000    -0.147016  -0.691655   )
+ (  0.000000   0.000000    -0.000000   0.000000     0.707107   0.000000   )
+     freq (    3) =      22.588628 [THz] =     753.475535 [cm-1]
+ (  0.053804   0.601350    -0.194611  -0.312426    -0.000000  -0.000000   )
+ (  0.599395  -0.072401    -0.346061  -0.125400    -0.000000   0.000000   )
+     freq (    4) =      29.991121 [THz] =    1000.396125 [cm-1]
+ (  0.368298   0.117525     0.545948  -0.229095    -0.000000  -0.000000   )
+ ( -0.191530  -0.335816     0.110580  -0.581649     0.000000   0.000000   )
+     freq (    5) =      41.557118 [THz] =    1386.196253 [cm-1]
+ (  0.012769   0.591930    -0.257165  -0.288655    -0.000000  -0.000000   )
+ ( -0.581649   0.110581     0.335816   0.191530     0.000000   0.000000   )
+     freq (    6) =      44.414320 [THz] =    1481.502237 [cm-1]
+ (  0.364571   0.050710     0.571244  -0.195439     0.000000   0.000000   )
+ (  0.125401   0.346061    -0.072400   0.599395     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2000      0.3464      0.0000
  **************************************************************************
-     freq (    1) =       7.997989 [THz] =     266.784189 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.218508  -0.672499   )
- (  0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    2) =      21.066275 [THz] =     702.695311 [cm-1]
- ( -0.593264   0.121884     0.297682  -0.211110     0.000000   0.000000   )
- (  0.060509   0.602625     0.112773  -0.347079     0.000000   0.000000   )
-     freq (    3) =      22.700393 [THz] =     757.203593 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.218508  -0.672499   )
- (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    4) =      28.484450 [THz] =     950.138991 [cm-1]
- (  0.362436   0.108607     0.566973  -0.188112     0.000000   0.000000   )
- ( -0.110850  -0.361756     0.184596  -0.568128     0.000000   0.000000   )
-     freq (    5) =      42.157229 [THz] =    1406.213800 [cm-1]
- ( -0.572226   0.171472     0.234408  -0.296998    -0.000000  -0.000000   )
- ( -0.175014  -0.571153    -0.116919   0.359840     0.000000   0.000000   )
-     freq (    6) =      45.321134 [THz] =    1511.750311 [cm-1]
- ( -0.357475  -0.073442    -0.592146   0.127205     0.000000   0.000000   )
- ( -0.036460  -0.363115     0.187158  -0.576012     0.000000   0.000000   )
+     freq (    1) =       8.261154 [THz] =     275.562441 [cm-1]
+ (  0.000000  -0.000000     0.000000   0.000000    -0.218508  -0.672499   )
+ ( -0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
+     freq (    2) =      21.118359 [THz] =     704.432641 [cm-1]
+ ( -0.125710  -0.592553     0.212162   0.296757     0.000000   0.000000   )
+ ( -0.602398   0.063552     0.347795   0.110075     0.000000   0.000000   )
+     freq (    3) =      22.733192 [THz] =     758.297654 [cm-1]
+ (  0.000000   0.000000     0.000000  -0.000000    -0.218508  -0.672499   )
+ ( -0.000000  -0.000000     0.000000  -0.000000     0.707107   0.000000   )
+     freq (    4) =      28.572853 [THz] =     953.087781 [cm-1]
+ (  0.374522   0.049921     0.532216  -0.272007     0.000000   0.000000   )
+ ( -0.163212  -0.340765     0.094230  -0.590222    -0.000000   0.000000   )
+     freq (    5) =      42.039101 [THz] =    1402.273469 [cm-1]
+ (  0.092770   0.590453    -0.260526  -0.273651     0.000000   0.000000   )
+ ( -0.590222   0.094230     0.340765   0.163212    -0.000000   0.000000   )
+     freq (    6) =      45.312075 [THz] =    1511.448137 [cm-1]
+ ( -0.364788   0.002787    -0.553276   0.246593    -0.000000  -0.000000   )
+ ( -0.110075  -0.347795     0.063552  -0.602398    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1833      0.3175      0.0000
  **************************************************************************
-     freq (    1) =       6.823693 [THz] =     227.613905 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.287606   0.645974   )
- ( -0.000000   0.000000     0.000000  -0.000000     0.707107   0.000000   )
-     freq (    2) =      19.530707 [THz] =     651.474274 [cm-1]
- (  0.498917   0.346111    -0.351725  -0.087058     0.000000   0.000000   )
- (  0.452327  -0.405106    -0.338272   0.129851     0.000000   0.000000   )
-     freq (    3) =      23.354243 [THz] =     779.013693 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.287606   0.645974   )
- ( -0.000000   0.000000     0.000000  -0.000000    -0.707107   0.000000   )
-     freq (    4) =      26.901253 [THz] =     897.329202 [cm-1]
- (  0.189578   0.319201     0.522725   0.298211    -0.000000  -0.000000   )
- (  0.235702  -0.286834     0.561835  -0.215668     0.000000   0.000000   )
-     freq (    5) =      42.642289 [THz] =    1422.393670 [cm-1]
- ( -0.517429  -0.307308     0.371182   0.007243     0.000000   0.000000   )
- (  0.382076  -0.464962    -0.346594   0.133045     0.000000   0.000000   )
-     freq (    6) =      46.099977 [THz] =    1537.729727 [cm-1]
- (  0.206532   0.297714     0.501008   0.343076     0.000000   0.000000   )
- ( -0.269913   0.241735    -0.566885   0.217607     0.000000   0.000000   )
+     freq (    1) =       7.130283 [THz] =     237.840653 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000     0.287606   0.645974   )
+ (  0.000000  -0.000000    -0.000000  -0.000000     0.707107   0.000000   )
+     freq (    2) =      19.588961 [THz] =     653.417404 [cm-1]
+ (  0.195114   0.575094    -0.230090  -0.279743    -0.000000  -0.000000   )
+ (  0.604735  -0.055666    -0.349144  -0.096416    -0.000000   0.000000   )
+     freq (    3) =      23.381015 [THz] =     779.906724 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.287606   0.645974   )
+ (  0.000000   0.000000    -0.000000   0.000000    -0.707107   0.000000   )
+     freq (    4) =      26.993720 [THz] =     900.413571 [cm-1]
+ (  0.370549  -0.014915     0.513038  -0.315059     0.000000   0.000000   )
+ ( -0.137091  -0.344580     0.079149  -0.596830    -0.000000   0.000000   )
+     freq (    5) =      42.530485 [THz] =    1418.664272 [cm-1]
+ (  0.170446   0.577424    -0.265392  -0.259030     0.000000   0.000000   )
+ ( -0.596830   0.079149     0.344580   0.137091    -0.000000   0.000000   )
+     freq (    6) =      46.083211 [THz] =    1537.170442 [cm-1]
+ (  0.358174  -0.053931     0.529810  -0.296824     0.000000   0.000000   )
+ (  0.096418   0.349143    -0.055663   0.604735     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1667      0.2887      0.0000
  **************************************************************************
-     freq (    1) =       5.685520 [THz] =     189.648544 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000     0.353553   0.612372   )
- (  0.000000  -0.000000    -0.000000  -0.000000     0.707107   0.000000   )
-     freq (    2) =      17.934588 [THz] =     598.233476 [cm-1]
- ( -0.353990  -0.494855     0.290875   0.212606     0.000000   0.000000   )
- ( -0.588183   0.155664     0.359644   0.021587     0.000000   0.000000   )
-     freq (    3) =      23.936058 [THz] =     798.420937 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.353553  -0.612372   )
- (  0.000000  -0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    4) =      25.129583 [THz] =     838.232678 [cm-1]
- ( -0.092044  -0.353963    -0.381861  -0.469490    -0.000000  -0.000000   )
- ( -0.341186   0.131735    -0.604089  -0.036259     0.000000   0.000000   )
-     freq (    5) =      43.114031 [THz] =    1438.129283 [cm-1]
- ( -0.377175  -0.473262     0.326164   0.165467    -0.000000  -0.000000   )
- (  0.564555  -0.217980    -0.365078  -0.021913     0.000000   0.000000   )
-     freq (    6) =      46.727721 [THz] =    1558.668993 [cm-1]
- (  0.108656   0.343516     0.356002   0.493410    -0.000000  -0.000000   )
- ( -0.348300   0.092178    -0.607340  -0.036454     0.000000   0.000000   )
+     freq (    1) =       6.044458 [THz] =     201.621407 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000    -0.353553  -0.612372   )
+ (  0.000000  -0.000000    -0.000000  -0.000000    -0.707107   0.000000   )
+     freq (    2) =      17.998494 [THz] =     600.365122 [cm-1]
+ ( -0.261162  -0.549604     0.248040   0.261162    -0.000000  -0.000000   )
+ ( -0.606552   0.048628     0.350193   0.084228    -0.000000   0.000000   )
+     freq (    3) =      23.958116 [THz] =     799.156718 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000    -0.353553  -0.612372   )
+ ( -0.000000  -0.000000     0.000000  -0.000000     0.707107   0.000000   )
+     freq (    4) =      25.225072 [THz] =     841.417818 [cm-1]
+ ( -0.357504   0.075708    -0.488518   0.357504    -0.000000  -0.000000   )
+ (  0.113187   0.347462    -0.065349   0.601821     0.000000   0.000000   )
+     freq (    5) =      43.008294 [THz] =    1434.602279 [cm-1]
+ ( -0.244317  -0.553867     0.271754   0.244317    -0.000000  -0.000000   )
+ (  0.601821  -0.065349    -0.347462  -0.113187     0.000000   0.000000   )
+     freq (    6) =      46.703410 [THz] =    1557.858082 [cm-1]
+ ( -0.345390   0.102153    -0.500975   0.345390     0.000000   0.000000   )
+ ( -0.084228  -0.350193     0.048629  -0.606552     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1500      0.2598      0.0000
  **************************************************************************
-     freq (    1) =       4.610670 [THz] =     153.795388 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.415627  -0.572061   )
- (  0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    2) =      16.286329 [THz] =     543.253476 [cm-1]
- ( -0.603634   0.083552     0.328181  -0.144716     0.000000   0.000000   )
- ( -0.209270   0.572329     0.210822  -0.290172     0.000000   0.000000   )
-     freq (    3) =      23.170402 [THz] =     772.881430 [cm-1]
- ( -0.356309  -0.061820    -0.598128   0.107075    -0.000000  -0.000000   )
- ( -0.099726   0.347610    -0.357160   0.491588     0.000000   0.000000   )
-     freq (    4) =      24.441912 [THz] =     815.294442 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.415627  -0.572061   )
- (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    5) =      43.576014 [THz] =    1453.539365 [cm-1]
- ( -0.598692   0.103873     0.313702  -0.179914    -0.000000  -0.000000   )
- (  0.167566  -0.584075    -0.212562   0.292566     0.000000   0.000000   )
-     freq (    6) =      47.203432 [THz] =    1574.537017 [cm-1]
- (  0.355284   0.049177     0.603407  -0.085177    -0.000000  -0.000000   )
- ( -0.123171   0.336859    -0.358190   0.493006     0.000000   0.000000   )
+     freq (    1) =       5.047536 [THz] =     168.367689 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000     0.415627   0.572061   )
+ ( -0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
+     freq (    2) =      16.353732 [THz] =     545.501795 [cm-1]
+ ( -0.323146  -0.516720     0.265581   0.240922    -0.000000  -0.000000   )
+ ( -0.607976   0.042290     0.351015   0.073249    -0.000000   0.000000   )
+     freq (    3) =      23.266826 [THz] =     776.097765 [cm-1]
+ ( -0.336759   0.131195    -0.458665   0.398757     0.000000   0.000000   )
+ (  0.091805   0.349558    -0.053001   0.605452    -0.000000   0.000000   )
+     freq (    4) =      24.460012 [THz] =     815.898189 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000     0.415627   0.572061   )
+ (  0.000000  -0.000000    -0.000000  -0.000000    -0.707107   0.000000   )
+     freq (    5) =      43.475976 [THz] =    1450.202476 [cm-1]
+ ( -0.312996  -0.520975     0.279736   0.228837    -0.000000  -0.000000   )
+ (  0.605452  -0.053003    -0.349558  -0.091804     0.000000   0.000000   )
+     freq (    6) =      47.171815 [THz] =    1573.482366 [cm-1]
+ (  0.327032  -0.147062     0.467005  -0.391573    -0.000000  -0.000000   )
+ (  0.073249   0.351015    -0.042290   0.607976    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1333      0.2309      0.0000
  **************************************************************************
-     freq (    1) =       3.602858 [THz] =     120.178403 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000     0.473147   0.525483   )
- (  0.000000  -0.000000    -0.000000   0.000000     0.707107   0.000000   )
-     freq (    2) =      14.597443 [THz] =     486.918303 [cm-1]
- ( -0.479629  -0.377153     0.325347   0.147854     0.000000   0.000000   )
- ( -0.584297   0.175743     0.356878  -0.018703     0.000000   0.000000   )
-     freq (    3) =      21.052109 [THz] =     702.222783 [cm-1]
- ( -0.216236  -0.286245    -0.487217  -0.365958     0.000000   0.000000   )
- ( -0.339153   0.116918    -0.608513   0.031891    -0.000000   0.000000   )
-     freq (    4) =      24.870292 [THz] =     829.583644 [cm-1]
- ( -0.000000  -0.000000    -0.000000  -0.000000    -0.473147  -0.525483   )
- ( -0.000000   0.000000    -0.000000   0.000000     0.707107   0.000000   )
-     freq (    5) =      44.053268 [THz] =    1469.458863 [cm-1]
- ( -0.486210  -0.367295     0.334806   0.128838    -0.000000  -0.000000   )
- (  0.576078  -0.198594    -0.358248   0.018775     0.000000   0.000000   )
-     freq (    6) =      47.558340 [THz] =    1586.375455 [cm-1]
- (  0.220899   0.280919     0.480281   0.376323    -0.000000  -0.000000   )
- ( -0.342223   0.102933    -0.609318   0.031933     0.000000   0.000000   )
+     freq (    1) =       4.169477 [THz] =     139.078786 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000    -0.473147  -0.525483   )
+ (  0.000000  -0.000000    -0.000000  -0.000000    -0.707107   0.000000   )
+     freq (    2) =      14.668500 [THz] =     489.288505 [cm-1]
+ ( -0.380500  -0.477038     0.282211   0.219116    -0.000000  -0.000000   )
+ ( -0.609112   0.036435     0.351671   0.063106    -0.000000   0.000000   )
+     freq (    3) =      21.148795 [THz] =     705.447852 [cm-1]
+ ( -0.309911   0.180385    -0.423484   0.438267    -0.000000  -0.000000   )
+ (  0.073318   0.351010    -0.042331   0.607967     0.000000   0.000000   )
+     freq (    4) =      24.884335 [THz] =     830.052079 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000    -0.473147  -0.525483   )
+ ( -0.000000  -0.000000     0.000000  -0.000000     0.707107   0.000000   )
+     freq (    5) =      43.958529 [THz] =    1466.298684 [cm-1]
+ (  0.375352   0.480132    -0.289358  -0.211792     0.000000   0.000000   )
+ ( -0.607967   0.042330     0.351010   0.073318    -0.000000   0.000000   )
+     freq (    6) =      47.519757 [THz] =    1585.088481 [cm-1]
+ (  0.303569  -0.188417     0.428279  -0.434652    -0.000000  -0.000000   )
+ (  0.063106   0.351671    -0.036435   0.609112    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1167      0.2021      0.0000
  **************************************************************************
-     freq (    1) =       2.631728 [THz] =      87.784988 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000     0.525483   0.473147   )
- (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    2) =      12.874058 [THz] =     429.432343 [cm-1]
- ( -0.409800  -0.452896     0.287517   0.210436     0.000000   0.000000   )
- ( -0.610779   0.000000     0.348948   0.072004     0.000000   0.000000   )
-     freq (    3) =      18.807457 [THz] =     627.349242 [cm-1]
- (  0.173082   0.312010     0.406104   0.455820     0.000000   0.000000   )
- (  0.356802   0.000000     0.595596   0.134008     0.000000   0.000000   )
-     freq (    4) =      25.225397 [THz] =     841.428687 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000     0.525483   0.473147   )
- (  0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    5) =      44.565484 [THz] =    1486.544533 [cm-1]
- ( -0.405484  -0.456372     0.289757   0.208202    -0.000000  -0.000000   )
- (  0.610485   0.000000    -0.348099  -0.078322     0.000000   0.000000   )
-     freq (    6) =      47.831282 [THz] =    1595.479821 [cm-1]
- ( -0.181058  -0.306867    -0.410278  -0.452463     0.000000   0.000000   )
- (  0.356299   0.000000     0.598177   0.123431     0.000000   0.000000   )
+     freq (    1) =       3.409039 [THz] =     113.713297 [cm-1]
+ ( -0.000000  -0.000000     0.000000  -0.000000    -0.525483  -0.473147   )
+ ( -0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
+     freq (    2) =      12.955338 [THz] =     432.143548 [cm-1]
+ (  0.432696   0.431126    -0.297504  -0.195949    -0.000000  -0.000000   )
+ (  0.610035  -0.030859    -0.352204  -0.053450    -0.000000   0.000000   )
+     freq (    3) =      18.907795 [THz] =     630.696138 [cm-1]
+ (  0.278530  -0.222833     0.383087  -0.475405     0.000000   0.000000   )
+ ( -0.057884  -0.351970     0.033420  -0.609631    -0.000000   0.000000   )
+     freq (    4) =      25.234994 [THz] =     841.748779 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000    -0.525483  -0.473147   )
+ ( -0.000000  -0.000000     0.000000  -0.000000     0.707107   0.000000   )
+     freq (    5) =      44.475621 [THz] =    1483.547039 [cm-1]
+ (  0.430683   0.432757    -0.300297  -0.192497    -0.000000  -0.000000   )
+ ( -0.609630   0.033421     0.351971   0.057883     0.000000   0.000000   )
+     freq (    6) =      47.786195 [THz] =    1593.975895 [cm-1]
+ (  0.275392  -0.225974     0.385260  -0.473994     0.000000   0.000000   )
+ (  0.053450   0.352204    -0.030859   0.610035     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1000      0.1732      0.0000
  **************************************************************************
-     freq (    1) =       1.615402 [THz] =      53.884026 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.572061  -0.415627   )
- (  0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    2) =      11.113455 [THz] =     370.704964 [cm-1]
- ( -0.462483  -0.399724     0.304031   0.184108     0.000000  -0.000000   )
- ( -0.611285   0.000000     0.350412   0.059516     0.000000   0.000000   )
-     freq (    3) =      16.450103 [THz] =     548.716381 [cm-1]
- ( -0.224312  -0.275858    -0.461649  -0.400582    -0.000000   0.000000   )
- ( -0.355547   0.000000    -0.602051  -0.105455     0.000000   0.000000   )
-     freq (    4) =      25.516156 [THz] =     851.127344 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.572061  -0.415627   )
- (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    5) =      45.101354 [THz] =    1504.419233 [cm-1]
- ( -0.461387  -0.400884     0.304600   0.183392     0.000000   0.000000   )
- (  0.611217   0.000000    -0.350215  -0.061344     0.000000   0.000000   )
-     freq (    6) =      48.027378 [THz] =    1602.020895 [cm-1]
- ( -0.226358  -0.274031    -0.462721  -0.399448    -0.000000  -0.000000   )
- (  0.355430   0.000000     0.602654   0.102359     0.000000   0.000000   )
+     freq (    1) =       2.732656 [THz] =      91.151608 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000     0.572061   0.415627   )
+ (  0.000000  -0.000000    -0.000000  -0.000000     0.707107   0.000000   )
+     freq (    2) =      11.217590 [THz] =     374.178537 [cm-1]
+ ( -0.479160  -0.379615     0.311220   0.171581     0.000000   0.000000   )
+ ( -0.610781   0.025472     0.352635   0.044118     0.000000   0.000000   )
+     freq (    3) =      16.561281 [THz] =     552.424883 [cm-1]
+ ( -0.243874   0.258635    -0.337814   0.509426     0.000000   0.000000   )
+ (  0.045272   0.352586    -0.026142   0.610696    -0.000000   0.000000   )
+     freq (    4) =      25.521364 [THz] =     851.301067 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000    -0.572061  -0.415627   )
+ (  0.000000   0.000000    -0.000000   0.000000     0.707107   0.000000   )
+     freq (    5) =      45.015919 [THz] =    1501.569433 [cm-1]
+ ( -0.478697  -0.380108     0.311858   0.170619    -0.000000  -0.000000   )
+ (  0.610697  -0.026135    -0.352586  -0.045277     0.000000   0.000000   )
+     freq (    6) =      47.976335 [THz] =    1600.318285 [cm-1]
+ (  0.242966  -0.259355     0.338401  -0.509104     0.000000   0.000000   )
+ (  0.044118   0.352635    -0.025472   0.610781     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0833      0.1443      0.0000
  **************************************************************************
-     freq (    1) =      -0.468261 [THz] =     -15.619494 [cm-1]
+     freq (    1) =       2.097682 [THz] =      69.971131 [cm-1]
  ( -0.000000  -0.000000     0.000000   0.000000    -0.612372  -0.353553   )
  ( -0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    2) =       9.309934 [THz] =     310.545963 [cm-1]
- ( -0.512827  -0.333408     0.320641   0.151780     0.000000   0.000000   )
- ( -0.611616   0.008843     0.352203   0.042434     0.000000   0.000000   )
-     freq (    3) =      13.971975 [THz] =     466.054928 [cm-1]
- ( -0.268938  -0.231336    -0.512879  -0.333333    -0.000000  -0.000000   )
- ( -0.354709   0.005020    -0.607291  -0.073167    -0.000000   0.000000   )
-     freq (    4) =      25.752037 [THz] =     858.995507 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000     0.612372   0.353553   )
- (  0.000000  -0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    5) =      45.615081 [THz] =    1521.555326 [cm-1]
- (  0.512779   0.333488    -0.320567  -0.151924     0.000000   0.000000   )
- ( -0.611622   0.008656     0.352198   0.042433    -0.000000   0.000000   )
-     freq (    6) =      48.099743 [THz] =    1604.434733 [cm-1]
- ( -0.268907  -0.231381    -0.512928  -0.333253     0.000000   0.000000   )
- (  0.354713  -0.005129     0.607288   0.073166    -0.000000   0.000000   )
+     freq (    2) =       9.448479 [THz] =     315.167324 [cm-1]
+ (  0.519300   0.323269    -0.323269  -0.146021    -0.000000  -0.000000   )
+ (  0.611361  -0.020309    -0.352970  -0.035177    -0.000000   0.000000   )
+     freq (    3) =      14.100264 [THz] =     470.334184 [cm-1]
+ ( -0.206765   0.288207    -0.288207   0.539557     0.000000   0.000000   )
+ (  0.034960   0.352977    -0.020184   0.611374    -0.000000   0.000000   )
+     freq (    4) =      25.753603 [THz] =     859.047735 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000    -0.612372  -0.353553   )
+ ( -0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
+     freq (    5) =      45.533574 [THz] =    1518.836553 [cm-1]
+ ( -0.519373  -0.323167     0.323167   0.146212    -0.000000  -0.000000   )
+ (  0.611374  -0.020184    -0.352977  -0.034960     0.000000   0.000000   )
+     freq (    6) =      48.043318 [THz] =    1602.552596 [cm-1]
+ ( -0.206949   0.288092    -0.288092   0.539609    -0.000000  -0.000000   )
+ ( -0.035177  -0.352970     0.020309  -0.611361    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0667      0.1155      0.0000
  **************************************************************************
-     freq (    1) =      -1.282848 [THz] =     -42.791204 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.645974   0.287606   )
+     freq (    1) =       1.484372 [THz] =      49.513308 [cm-1]
+ ( -0.000000  -0.000000     0.000000   0.000000    -0.645974  -0.287606   )
+ ( -0.000000  -0.000000     0.000000  -0.000000    -0.707107   0.000000   )
+     freq (    2) =       7.637740 [THz] =     254.767595 [cm-1]
+ ( -0.552598  -0.262975     0.333581   0.119175     0.000000   0.000000   )
+ ( -0.611785   0.015478     0.353215   0.026808     0.000000   0.000000   )
+     freq (    3) =      11.505745 [THz] =     383.790344 [cm-1]
+ ( -0.167717   0.311983    -0.234959   0.565095     0.000000   0.000000   )
+ (  0.026323   0.353227    -0.015196   0.611806    -0.000000   0.000000   )
+     freq (    4) =      25.938424 [THz] =     865.212710 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000    -0.645974  -0.287606   )
  ( -0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    2) =       7.465299 [THz] =     249.015582 [cm-1]
- (  0.560656   0.245298    -0.337381  -0.108017     0.000000   0.000000   )
- (  0.610947  -0.035357    -0.353896  -0.015854     0.000000   0.000000   )
-     freq (    3) =      11.362037 [THz] =     378.996751 [cm-1]
- (  0.308441   0.174193     0.560510   0.245662    -0.000000  -0.000000   )
- (  0.353670  -0.019920     0.611368   0.027388    -0.000000   0.000000   )
-     freq (    4) =      25.939432 [THz] =     865.246317 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.645974  -0.287606   )
- (  0.000000  -0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    5) =      46.047927 [THz] =    1535.993498 [cm-1]
- ( -0.560478  -0.245734     0.337111   0.108791     0.000000   0.000000   )
- (  0.611013  -0.034414    -0.353875  -0.015853    -0.000000   0.000000   )
-     freq (    6) =      47.981868 [THz] =    1600.502825 [cm-1]
- (  0.308325   0.174440     0.560689   0.245222     0.000000   0.000000   )
- ( -0.353659   0.020467    -0.611356  -0.027388    -0.000000   0.000000   )
+     freq (    5) =      45.969771 [THz] =    1533.386519 [cm-1]
+ (  0.552732   0.262728    -0.333395  -0.119623     0.000000   0.000000   )
+ ( -0.611806   0.015197     0.353227   0.026323    -0.000000   0.000000   )
+     freq (    6) =      47.920629 [THz] =    1598.460133 [cm-1]
+ ( -0.168156   0.311774    -0.234696   0.565189     0.000000   0.000000   )
+ ( -0.026808  -0.353214     0.015478  -0.611785     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0500      0.0866      0.0000
  **************************************************************************
-     freq (    1) =      -1.350523 [THz] =     -45.048604 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.672499  -0.218508   )
- (  0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    2) =       5.594127 [THz] =     186.599978 [cm-1]
- ( -0.574860  -0.210435     0.340376   0.096939    -0.000000  -0.000000   )
- ( -0.612166   0.000000     0.352957   0.025974     0.000000   0.000000   )
-     freq (    3) =       8.627225 [THz] =     287.773265 [cm-1]
- ( -0.322752  -0.145179    -0.574990  -0.210098     0.000000   0.000000   )
- ( -0.353901   0.000000    -0.610569  -0.044268     0.000000   0.000000   )
-     freq (    4) =      26.081291 [THz] =     869.978207 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.672499  -0.218508   )
- (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    5) =      46.358988 [THz] =    1546.369374 [cm-1]
- (  0.574980   0.210126    -0.340314  -0.097120    -0.000000  -0.000000   )
- ( -0.612172   0.000000     0.352974   0.025592     0.000000   0.000000   )
-     freq (    6) =      47.656016 [THz] =    1589.633582 [cm-1]
- (  0.322526   0.145706     0.574870   0.210407     0.000000   0.000000   )
- ( -0.353911   0.000000    -0.610515  -0.044928     0.000000   0.000000   )
+     freq (    1) =       0.912420 [THz] =      30.435050 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000    -0.672499  -0.218508   )
+ ( -0.000000  -0.000000     0.000000  -0.000000    -0.707107   0.000000   )
+     freq (    2) =       5.780143 [THz] =     192.804826 [cm-1]
+ ( -0.578697  -0.199661     0.342005   0.090979     0.000000   0.000000   )
+ ( -0.612073   0.011062     0.353380   0.019160     0.000000   0.000000   )
+     freq (    3) =       8.772052 [THz] =     292.604158 [cm-1]
+ ( -0.126948   0.330334    -0.178499   0.585578     0.000000   0.000000   )
+ (  0.019020   0.353376    -0.010561   0.612088    -0.000000   0.000000   )
+     freq (    4) =      26.078599 [THz] =     869.888433 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000    -0.672499  -0.218508   )
+ ( -0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
+     freq (    5) =      46.283518 [THz] =    1543.851983 [cm-1]
+ (  0.578764   0.199488    -0.341911  -0.091287     0.000000   0.000000   )
+ ( -0.612083   0.010875     0.353386   0.018838    -0.000000   0.000000   )
+     freq (    6) =      47.590576 [THz] =    1587.450739 [cm-1]
+ ( -0.127422   0.330164    -0.178620   0.585534     0.000000   0.000000   )
+ ( -0.019160  -0.353380     0.011062  -0.612073     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0333      0.0577      0.0000
  **************************************************************************
-     freq (    1) =      -1.083918 [THz] =     -36.155613 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.691655  -0.147016   )
- (  0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    2) =       3.718061 [THz] =     124.021172 [cm-1]
- ( -0.595745  -0.141364     0.347605   0.065379    -0.000000  -0.000000   )
- ( -0.612288   0.000000     0.353308   0.016642     0.000000   0.000000   )
-     freq (    3) =       5.796950 [THz] =     193.365447 [cm-1]
- ( -0.339979  -0.097552    -0.595777  -0.141236     0.000000   0.000000   )
- ( -0.353698   0.000000    -0.611623  -0.028561     0.000000   0.000000   )
-     freq (    4) =      26.179377 [THz] =     873.250035 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.691655  -0.147016   )
- (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    5) =      46.544044 [THz] =    1552.542205 [cm-1]
- (  0.595775   0.141244    -0.347590  -0.065449    -0.000000  -0.000000   )
- ( -0.612289   0.000000     0.353313   0.016499     0.000000   0.000000   )
-     freq (    6) =      47.207134 [THz] =    1574.660506 [cm-1]
- (  0.339922   0.097759     0.595747   0.141356     0.000000   0.000000   )
- ( -0.353700   0.000000    -0.611610  -0.028809     0.000000   0.000000   )
+     freq (    1) =       0.434216 [THz] =      14.483883 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000     0.691655   0.147016   )
+ (  0.000000   0.000000    -0.000000   0.000000     0.707107   0.000000   )
+     freq (    2) =       3.879643 [THz] =     129.410966 [cm-1]
+ ( -0.597400  -0.134213     0.348306   0.061509     0.000000   0.000000   )
+ ( -0.612250   0.007073     0.353483   0.012251     0.000000   0.000000   )
+     freq (    3) =       5.917731 [THz] =     197.394258 [cm-1]
+ ( -0.085362   0.343237    -0.120444   0.600329    -0.000000  -0.000000   )
+ (  0.012132   0.353484    -0.007007   0.612252     0.000000   0.000000   )
+     freq (    4) =      26.175543 [THz] =     873.122141 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000    -0.691655  -0.147016   )
+ ( -0.000000  -0.000000     0.000000  -0.000000     0.707107   0.000000   )
+     freq (    5) =      46.470522 [THz] =    1550.089777 [cm-1]
+ (  0.597416   0.134148    -0.348282  -0.061627     0.000000   0.000000   )
+ ( -0.612252   0.007003     0.353484   0.012134    -0.000000   0.000000   )
+     freq (    6) =      47.138283 [THz] =    1572.363867 [cm-1]
+ (  0.085477  -0.343211     0.120375  -0.600341    -0.000000  -0.000000   )
+ (  0.012251   0.353483    -0.007073   0.612250    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0167      0.0289      0.0000
  **************************************************************************
-     freq (    1) =      -0.598564 [THz] =     -19.965946 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000    -0.703233  -0.073913   )
- ( -0.000000   0.000000     0.000000  -0.000000    -0.707107   0.000000   )
-     freq (    2) =       1.853064 [THz] =      61.811566 [cm-1]
- ( -0.612312   0.007013     0.353379  -0.012147     0.000000   0.000000   )
- ( -0.607372   0.077940     0.351651  -0.036960     0.000000   0.000000   )
-     freq (    3) =       2.910210 [THz] =      97.074169 [cm-1]
- (  0.353565   0.004039     0.612313  -0.006997     0.000000   0.000000   )
- (  0.350715  -0.044985     0.608998  -0.064008     0.000000   0.000000   )
-     freq (    4) =      26.236220 [THz] =     875.146115 [cm-1]
- ( -0.000000  -0.000000    -0.000000   0.000000    -0.703233  -0.073913   )
- ( -0.000000   0.000000    -0.000000   0.000000     0.707107   0.000000   )
-     freq (    5) =      46.630772 [THz] =    1555.435127 [cm-1]
- (  0.612313  -0.006996    -0.353380   0.012117    -0.000000   0.000000   )
- ( -0.607376   0.077906     0.351651  -0.036960    -0.000000   0.000000   )
-     freq (    6) =      46.812204 [THz] =    1561.487051 [cm-1]
- (  0.353565   0.004049     0.612312  -0.007014     0.000000  -0.000000   )
- ( -0.350712   0.045005    -0.608998   0.064008     0.000000   0.000000   )
+     freq (    1) =       0.113300 [THz] =       3.779278 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000     0.703233   0.073913   )
+ (  0.000000   0.000000    -0.000000   0.000000     0.707107   0.000000   )
+     freq (    2) =       1.947848 [THz] =      64.973205 [cm-1]
+ (  0.608630   0.067426    -0.352222  -0.031035    -0.000000  -0.000000   )
+ (  0.612343  -0.003436    -0.353537  -0.005953    -0.000000   0.000000   )
+     freq (    3) =       2.979551 [THz] =      99.387112 [cm-1]
+ (  0.042854  -0.350980     0.060592  -0.609348     0.000000   0.000000   )
+ ( -0.005940  -0.353537     0.003420  -0.612344    -0.000000   0.000000   )
+     freq (    4) =      26.231636 [THz] =     874.993183 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000     0.703233   0.073913   )
+ (  0.000000   0.000000    -0.000000   0.000000    -0.707107   0.000000   )
+     freq (    5) =      46.558422 [THz] =    1553.021805 [cm-1]
+ (  0.608630   0.067421    -0.352220  -0.031054     0.000000   0.000000   )
+ ( -0.612344   0.003422     0.353537   0.005939    -0.000000   0.000000   )
+     freq (    6) =      46.741061 [THz] =    1559.113977 [cm-1]
+ (  0.042875  -0.350978     0.060589  -0.609348    -0.000000  -0.000000   )
+ (  0.005953   0.353537    -0.003437   0.612343    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0000      0.0000      0.0000
  **************************************************************************
-     freq (    1) =      -0.000000 [THz] =      -0.000006 [cm-1]
- ( -0.637312   0.000000    -0.306323   0.000000     0.000000   0.000000   )
- ( -0.637312   0.000000    -0.306323   0.000000     0.000000   0.000000   )
-     freq (    2) =       0.000001 [THz] =       0.000023 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
- (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
-     freq (    3) =       0.000001 [THz] =       0.000025 [cm-1]
- ( -0.306323   0.000000     0.637312   0.000000     0.000000   0.000000   )
- ( -0.306323   0.000000     0.637312   0.000000     0.000000   0.000000   )
-     freq (    4) =      26.254725 [THz] =     875.763357 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
- (  0.000000   0.000000     0.000000   0.000000    -0.707107   0.000000   )
-     freq (    5) =      46.654456 [THz] =    1556.225136 [cm-1]
- ( -0.000200   0.000000     0.707107   0.000000     0.000000   0.000000   )
- (  0.000200   0.000000    -0.707107   0.000000     0.000000   0.000000   )
-     freq (    6) =      46.654456 [THz] =    1556.225136 [cm-1]
- ( -0.707107   0.000000    -0.000200   0.000000     0.000000   0.000000   )
- (  0.707107   0.000000     0.000200   0.000000     0.000000   0.000000   )
+     freq (    1) =      -0.000001 [THz] =      -0.000041 [cm-1]
+ (  0.706128   0.000000    -0.037171   0.000000    -0.001408   0.000000   )
+ (  0.706128   0.000000    -0.037171   0.000000    -0.001408   0.000000   )
+     freq (    2) =      -0.000001 [THz] =      -0.000018 [cm-1]
+ (  0.002139   0.000000     0.013843   0.000000     0.706968   0.000000   )
+ (  0.002139   0.000000     0.013843   0.000000     0.706968   0.000000   )
+     freq (    3) =       0.000001 [THz] =       0.000031 [cm-1]
+ (  0.037136   0.000000     0.705993   0.000000    -0.013937   0.000000   )
+ (  0.037136   0.000000     0.705993   0.000000    -0.013937   0.000000   )
+     freq (    4) =      26.249865 [THz] =     875.601230 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000     0.707107   0.000000   )
+ (  0.000000   0.000000    -0.000000   0.000000    -0.707107   0.000000   )
+     freq (    5) =      46.582497 [THz] =    1553.824830 [cm-1]
+ (  0.707107   0.000000     0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.707107   0.000000    -0.000000   0.000000    -0.000000   0.000000   )
+     freq (    6) =      46.582497 [THz] =    1553.824830 [cm-1]
+ (  0.000000   0.000000    -0.707107   0.000000    -0.000000   0.000000   )
+ ( -0.000000   0.000000     0.707107   0.000000    -0.000000   0.000000   )
  **************************************************************************
diff --git a/user_static/data/C/q2r.in b/user_static/data/C/q2r.in
old mode 100644
new mode 100755
index f62e1c9..3adcee6
--- a/user_static/data/C/q2r.in
+++ b/user_static/data/C/q2r.in
@@ -3,4 +3,5 @@
   fildyn = 'DYN_MAT/dynamical-matrix-'
   flfrc = 'real_space_force_constants.dat'
   zasr = 'simple'
+  prt_lr = .true.
 /
diff --git a/user_static/data/C/real_space_force_constants.dat b/user_static/data/C/real_space_force_constants.dat
old mode 100644
new mode 100755
index 6104ac8..6615fba
--- a/user_static/data/C/real_space_force_constants.dat
+++ b/user_static/data/C/real_space_force_constants.dat
@@ -2,3644 +2,3644 @@
       1.000000000    0.000000000    0.000000000
      -0.500000000    0.866025404    0.000000000
       0.000000000    0.000000000    8.110399659
-           1  'C  '    10947.3567922507     
+           1  'C  '    10947.3568039781     
     1    1      0.0000000000      0.5773502692      4.0551998718
     2    1      0.0000000000      0.0000000000      4.0551997876
  F
   10  10   1
    1   1   1   1
-   1   1   1   1.27954781880E+00
-   2   1   1  -9.50235963900E-02
-   3   1   1  -1.86864442803E-03
-   4   1   1  -1.23366530998E-03
-   5   1   1  -3.94888471969E-04
-   6   1   1   4.87272400000E-04
-   7   1   1  -3.94888471969E-04
-   8   1   1  -1.23366530998E-03
-   9   1   1  -1.86864442803E-03
-  10   1   1  -9.50235963900E-02
-   1   2   1   1.72105697848E-02
-   2   2   1   1.72105697848E-02
-   3   2   1  -9.17116745635E-03
-   4   2   1  -2.29338921101E-03
-   5   2   1  -1.51956634529E-04
-   6   2   1  -5.28956151882E-04
-   7   2   1  -5.28956151882E-04
-   8   2   1  -1.51956634529E-04
-   9   2   1  -2.29338921101E-03
-  10   2   1  -9.17116745635E-03
-   1   3   1   3.98750273586E-03
-   2   3   1  -2.66882332166E-03
-   3   3   1   3.98750273586E-03
-   4   3   1  -1.07847874138E-04
-   5   3   1  -1.56211729514E-03
-   6   3   1  -6.10538333298E-04
-   7   3   1  -2.13998233479E-04
-   8   3   1  -6.10538333298E-04
-   9   3   1  -1.56211729514E-03
-  10   3   1  -1.07847874138E-04
-   1   4   1  -5.15846584824E-04
-   2   4   1   5.62238334529E-04
-   3   4   1   5.62238334529E-04
-   4   4   1  -5.15846584824E-04
-   5   4   1   4.54095911009E-04
-   6   4   1  -2.61020648118E-04
-   7   4   1  -5.49814843648E-04
-   8   4   1  -5.49814843648E-04
-   9   4   1  -2.61020648118E-04
-  10   4   1   4.54095911009E-04
-   1   5   1   7.35188641409E-05
-   2   5   1   3.74430174138E-04
-   3   5   1  -5.55224666521E-04
-   4   5   1   3.74430174138E-04
-   5   5   1   7.35188641408E-05
-   6   5   1  -4.19876866702E-04
-   7   5   1   2.79463951355E-05
-   8   5   1  -3.15710378340E-04
-   9   5   1   2.79463951355E-05
-  10   5   1  -4.19876866702E-04
-   1   6   1   4.78257600000E-04
-   2   6   1  -2.84248128543E-04
-   3   6   1  -1.45438171457E-04
-   4   6   1  -1.45438171457E-04
-   5   6   1  -2.84248128543E-04
-   6   6   1   4.78257600000E-04
-   7   6   1  -2.84248128543E-04
-   8   6   1  -1.45438171457E-04
-   9   6   1  -1.45438171457E-04
-  10   6   1  -2.84248128543E-04
-   1   7   1   7.35188641409E-05
-   2   7   1  -4.19876866702E-04
-   3   7   1   2.79463951355E-05
-   4   7   1  -3.15710378340E-04
-   5   7   1   2.79463951355E-05
-   6   7   1  -4.19876866702E-04
-   7   7   1   7.35188641408E-05
-   8   7   1   3.74430174138E-04
-   9   7   1  -5.55224666521E-04
-  10   7   1   3.74430174138E-04
-   1   8   1  -5.15846584824E-04
-   2   8   1   4.54095911009E-04
-   3   8   1  -2.61020648118E-04
-   4   8   1  -5.49814843648E-04
-   5   8   1  -5.49814843648E-04
-   6   8   1  -2.61020648118E-04
-   7   8   1   4.54095911009E-04
-   8   8   1  -5.15846584824E-04
-   9   8   1   5.62238334529E-04
-  10   8   1   5.62238334529E-04
-   1   9   1   3.98750273586E-03
-   2   9   1  -1.07847874138E-04
-   3   9   1  -1.56211729514E-03
-   4   9   1  -6.10538333298E-04
-   5   9   1  -2.13998233479E-04
-   6   9   1  -6.10538333298E-04
-   7   9   1  -1.56211729514E-03
-   8   9   1  -1.07847874138E-04
-   9   9   1   3.98750273586E-03
-  10   9   1  -2.66882332166E-03
-   1  10   1   1.72105697848E-02
-   2  10   1  -9.17116745635E-03
-   3  10   1  -2.29338921101E-03
-   4  10   1  -1.51956634529E-04
-   5  10   1  -5.28956151882E-04
-   6  10   1  -5.28956151882E-04
-   7  10   1  -1.51956634529E-04
-   8  10   1  -2.29338921101E-03
-   9  10   1  -9.17116745635E-03
-  10  10   1   1.72105697848E-02
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diff --git a/user_static/data/C/scf.in b/user_static/data/C/scf.in
old mode 100644
new mode 100755
diff --git a/user_static/data/C/scf.out b/user_static/data/C/scf.out
old mode 100644
new mode 100755
diff --git a/user_static/data/C/uuids.json b/user_static/data/C/uuids.json
old mode 100644
new mode 100755
diff --git a/user_static/data/MoS2-MoS2.json b/user_static/data/MoS2-MoS2.json
index 2780fcf..73ad6cb 100644
--- a/user_static/data/MoS2-MoS2.json
+++ b/user_static/data/MoS2-MoS2.json
@@ -1 +1 @@
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\ No newline at end of file
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\ No newline at end of file
diff --git a/user_static/data/MoS2-MoS2/DYN_MAT/dynamical-matrix-0 b/user_static/data/MoS2-MoS2/DYN_MAT/dynamical-matrix-0
old mode 100644
new mode 100755
diff --git a/user_static/data/MoS2-MoS2/DYN_MAT/dynamical-matrix-1 b/user_static/data/MoS2-MoS2/DYN_MAT/dynamical-matrix-1
old mode 100644
new mode 100755
diff --git a/user_static/data/MoS2-MoS2/DYN_MAT/dynamical-matrix-10 b/user_static/data/MoS2-MoS2/DYN_MAT/dynamical-matrix-10
old mode 100644
new mode 100755
diff --git a/user_static/data/MoS2-MoS2/DYN_MAT/dynamical-matrix-2 b/user_static/data/MoS2-MoS2/DYN_MAT/dynamical-matrix-2
old mode 100644
new mode 100755
diff --git a/user_static/data/MoS2-MoS2/DYN_MAT/dynamical-matrix-3 b/user_static/data/MoS2-MoS2/DYN_MAT/dynamical-matrix-3
old mode 100644
new mode 100755
diff --git a/user_static/data/MoS2-MoS2/DYN_MAT/dynamical-matrix-4 b/user_static/data/MoS2-MoS2/DYN_MAT/dynamical-matrix-4
old mode 100644
new mode 100755
diff --git a/user_static/data/MoS2-MoS2/DYN_MAT/dynamical-matrix-5 b/user_static/data/MoS2-MoS2/DYN_MAT/dynamical-matrix-5
old mode 100644
new mode 100755
diff --git a/user_static/data/MoS2-MoS2/DYN_MAT/dynamical-matrix-6 b/user_static/data/MoS2-MoS2/DYN_MAT/dynamical-matrix-6
old mode 100644
new mode 100755
diff --git a/user_static/data/MoS2-MoS2/DYN_MAT/dynamical-matrix-7 b/user_static/data/MoS2-MoS2/DYN_MAT/dynamical-matrix-7
old mode 100644
new mode 100755
diff --git a/user_static/data/MoS2-MoS2/DYN_MAT/dynamical-matrix-8 b/user_static/data/MoS2-MoS2/DYN_MAT/dynamical-matrix-8
old mode 100644
new mode 100755
diff --git a/user_static/data/MoS2-MoS2/DYN_MAT/dynamical-matrix-9 b/user_static/data/MoS2-MoS2/DYN_MAT/dynamical-matrix-9
old mode 100644
new mode 100755
diff --git a/user_static/data/MoS2-MoS2/matdyn.frq b/user_static/data/MoS2-MoS2/matdyn.frq
new file mode 100755
index 0000000..8dbf03c
--- /dev/null
+++ b/user_static/data/MoS2-MoS2/matdyn.frq
@@ -0,0 +1,184 @@
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+  365.4998  366.1918  381.8879
+            0.383333  0.490748  0.000000
+  175.6046  181.3242  223.7727  307.1505  322.6035  332.9952
+  365.1760  366.3336  380.9625
+            0.375000  0.505181  0.000000
+  176.5817  181.1046  225.6534  306.3592  324.3628  331.7747
+  364.2206  367.0612  380.1455
+            0.366667  0.519615  0.000000
+  177.5037  180.7035  227.5023  305.6222  325.9291  330.6864
+  363.3632  367.6694  379.4564
+            0.358333  0.534049  0.000000
+  178.3199  180.2584  229.1388  304.9883  327.2274  329.7786
+  362.6437  368.1483  378.9101
+            0.350000  0.548483  0.000000
+  178.9749  179.8721  230.4176  304.4976  328.1958  329.0958
+  362.1006  368.4914  378.5162
+            0.341667  0.562917  0.000000
+  179.4104  179.6140  231.2316  304.1838  328.6729  328.7896
+  361.7647  368.6962  378.2796
+            0.333333  0.577350  0.000000
+  179.5237  179.5680  231.5119  304.0744  328.5305  328.9875
+  361.6522  368.7637  378.2011
+            0.316667  0.548483  0.000000
+  178.8375  179.8765  230.3812  304.5369  328.2519  329.0739
+  362.0700  368.5069  378.5077
+            0.300000  0.519615  0.000000
+  176.4468  180.7727  227.1659  305.9013  326.3442  330.5168
+  363.1675  367.7967  379.3955
+            0.283333  0.490748  0.000000
+  172.2506  181.7392  222.3997  307.8849  323.8970  332.4450
+  364.7247  366.7845  380.7883
+            0.266667  0.461880  0.000000
+  166.2960  182.0072  216.8484  309.6343  321.8523  334.4027
+  365.7092  366.6889  382.5706
+            0.250000  0.433013  0.000000
+  158.7347  180.5609  211.3767  309.6380  321.4829  336.0362
+  364.8561  369.2367  384.5998
+            0.233333  0.404145  0.000000
+  149.7019  176.4902  206.5931  307.5566  322.6386  337.2090
+  364.4587  372.7213  386.7250
+            0.216667  0.375278  0.000000
+  139.2419  169.6538  202.2483  304.5283  323.6446  338.0696
+  364.5944  377.4986  388.8027
+            0.200000  0.346410  0.000000
+  127.3246  160.6516  197.3669  301.2647  323.4757  338.9929
+  365.1741  383.6857  390.7073
+            0.183333  0.317543  0.000000
+  113.9391  150.1654  191.0252  298.0471  321.8872  340.3953
+  366.0353  391.0617  392.3385
+            0.166667  0.288675  0.000000
+   99.2137  138.6863  182.7032  294.9987  319.0381  342.5585
+  367.0350  393.6267  399.1932
+            0.150000  0.259808  0.000000
+   83.5033  126.5540  172.2410  292.1748  315.2208  345.5567
+  368.0813  394.5359  407.6240
+            0.133333  0.230940  0.000000
+   67.4069  114.0022  159.6965  289.5892  310.7179  349.2811
+  369.1220  395.0619  415.9880
+            0.116667  0.202073  0.000000
+   51.7076  101.1623  145.2097  287.2269  305.7511  353.5091
+  370.1232  395.2274  424.0372
+            0.100000  0.173205  0.000000
+   37.2518   88.0566  128.9109  285.0598  300.4893  357.9718
+  371.0529  395.0738  431.6137
+            0.083333  0.144338  0.000000
+   24.8001   74.6137  110.8906  283.0695  295.0975  362.3979
+  371.8772  394.6549  438.5929
+            0.066667  0.115470  0.000000
+   14.8860   60.7161   91.2239  281.2675  289.8034  366.5326
+  372.5647  394.0349  444.8245
+            0.050000  0.086603  0.000000
+    7.7163   46.2665   70.0269  279.7075  284.9458  370.1315
+  373.0965  393.2959  450.0979
+            0.033333  0.057735  0.000000
+    3.1411   31.2481   47.5121  278.4797  280.9677  372.9177
+  373.4868  392.5556  454.1502
+            0.016667  0.028868  0.000000
+    0.7307   15.7577   24.0182  277.6875  278.3359  373.6564
+  374.6304  391.9848  456.7160
+            0.000000  0.000000  0.000000
+   -0.0000   -0.0000    0.0000  277.4129  277.4129  373.7306
+  373.7306  391.7729  457.5959
diff --git a/user_static/data/MoS2-MoS2/matdyn.frq.gp b/user_static/data/MoS2-MoS2/matdyn.frq.gp
new file mode 100755
index 0000000..9d9b935
--- /dev/null
+++ b/user_static/data/MoS2-MoS2/matdyn.frq.gp
@@ -0,0 +1,61 @@
+  0.000000      -0.0000   -0.0000    0.0000  277.4129  277.4129  373.7306  373.7306  391.7729  457.5959
+  0.028868       0.5474   13.6405   20.8302  277.6192  278.1075  373.6758  374.7331  391.9321  456.9347
+  0.057735       2.3491   27.0253   41.3695  278.2185  280.1145  373.5033  373.5505  392.3785  454.9935
+  0.086603       5.7701   39.9379   61.3572  279.1571  283.2246  371.4393  373.1924  392.9950  451.8889
+  0.115470      11.1633   52.2303   80.5874  280.3597  287.1515  368.6849  372.7158  393.6660  447.7856
+  0.144338      18.7111   63.8337   98.9167  281.7460  291.5975  365.4891  372.0487  394.3103  442.8619
+  0.173205      28.3642   74.7496  116.2560  283.2440  296.3055  362.0290  371.1758  394.8770  437.2795
+  0.202073      39.8510   85.0222  132.5489  284.7978  301.0815  358.4745  370.0953  395.3346  431.1674
+  0.230940      52.7285   94.7019  147.7459  286.3678  305.7857  354.9932  368.8205  395.6631  424.6256
+  0.259808      66.4587  103.8133  161.7827  287.9269  310.3038  351.7499  367.3785  395.8498  417.7473
+  0.288675      80.4909  112.3377  174.5716  289.4539  314.5142  348.8995  365.8083  395.8874  410.6519
+  0.317543      94.3348  120.2168  186.0102  290.9285  318.2615  346.5758  364.1595  395.7750  403.5192
+  0.346410     107.6066  127.3722  196.0038  292.3292  321.3475  344.8754  362.4885  395.5195  396.6118
+  0.375278     120.0399  133.7318  204.4935  293.6335  323.5433  343.8410  360.8547  390.2722  395.1361
+  0.404145     131.4602  139.2493  211.4801  294.8191  324.6400  343.4474  359.3155  384.8737  394.6497
+  0.433013     141.7323  143.9097  217.0316  295.8653  324.5500  343.5975  357.9221  380.7095  394.0952
+  0.461880     147.7197  150.7015  221.2716  296.7533  323.4248  344.1327  356.7177  377.8601  393.5177
+  0.490748     150.6910  158.1519  224.3528  297.4659  321.6810  344.8554  355.7381  376.1515  392.9722
+  0.519615     152.8263  163.8025  226.4268  297.9880  319.8809  345.5599  355.0134  375.2603  392.5195
+  0.548483     154.1164  167.3533  227.6177  298.3070  318.5549  346.0659  354.5677  374.8683  392.2184
+  0.577350     154.5484  168.5671  228.0055  298.4144  318.0696  346.2493  354.4171  374.7621  392.1126
+  0.594017     154.9068  168.5904  227.8456  298.5739  318.0223  346.1360  354.5514  374.7042  392.0264
+  0.610684     155.9640  168.6622  227.3751  299.0477  317.8813  345.8091  354.9382  374.5307  391.7698
+  0.627350     157.6675  168.7879  226.6212  299.8213  317.6489  345.2980  355.5386  374.2418  391.3488
+  0.644017     159.9324  168.9758  225.6297  300.8702  317.3309  344.6330  356.3077  373.8385  390.7733
+  0.660684     162.6456  169.2361  224.4655  302.1584  316.9388  343.8368  357.2048  373.3232  390.0568
+  0.677350     165.6686  169.5790  223.2132  303.6347  316.4953  342.9243  358.1950  372.6996  389.2165
+  0.694017     168.8404  170.0141  221.9790  305.2227  316.0464  341.9062  359.2481  371.9741  388.2730
+  0.710684     170.5482  171.9800  220.8911  306.7967  315.6867  340.7918  360.3369  371.1555  387.2498
+  0.727350     171.1843  174.8927  220.0950  308.1363  315.6060  339.5920  361.4366  370.2558  386.1726
+  0.744017     171.9205  177.3862  219.7385  308.9298  316.0874  338.3210  362.5238  369.2898  385.0693
+  0.760684     172.7490  179.3031  219.9383  309.0262  317.2548  336.9979  363.5767  368.2756  383.9683
+  0.777350     173.6550  180.5650  220.7353  308.6107  318.8974  335.6473  364.5750  367.2346  382.8985
+  0.794017     174.6167  181.1991  222.0655  307.9325  320.7416  334.3006  365.4998  366.1918  381.8879
+  0.810684     175.6046  181.3242  223.7727  307.1505  322.6035  332.9952  365.1760  366.3336  380.9625
+  0.827350     176.5817  181.1046  225.6534  306.3592  324.3628  331.7747  364.2206  367.0612  380.1455
+  0.844017     177.5037  180.7035  227.5023  305.6222  325.9291  330.6864  363.3632  367.6694  379.4564
+  0.860684     178.3199  180.2584  229.1388  304.9883  327.2274  329.7786  362.6437  368.1483  378.9101
+  0.877350     178.9749  179.8721  230.4176  304.4976  328.1958  329.0958  362.1006  368.4914  378.5162
+  0.894017     179.4104  179.6140  231.2316  304.1838  328.6729  328.7896  361.7647  368.6962  378.2796
+  0.910684     179.5237  179.5680  231.5119  304.0744  328.5305  328.9875  361.6522  368.7637  378.2011
+  0.944017     178.8375  179.8765  230.3812  304.5369  328.2519  329.0739  362.0700  368.5069  378.5077
+  0.977350     176.4468  180.7727  227.1659  305.9013  326.3442  330.5168  363.1675  367.7967  379.3955
+  1.010684     172.2506  181.7392  222.3997  307.8849  323.8970  332.4450  364.7247  366.7845  380.7883
+  1.044017     166.2960  182.0072  216.8484  309.6343  321.8523  334.4027  365.7092  366.6889  382.5706
+  1.077350     158.7347  180.5609  211.3767  309.6380  321.4829  336.0362  364.8561  369.2367  384.5998
+  1.110684     149.7019  176.4902  206.5931  307.5566  322.6386  337.2090  364.4587  372.7213  386.7250
+  1.144017     139.2419  169.6538  202.2483  304.5283  323.6446  338.0696  364.5944  377.4986  388.8027
+  1.177350     127.3246  160.6516  197.3669  301.2647  323.4757  338.9929  365.1741  383.6857  390.7073
+  1.210684     113.9391  150.1654  191.0252  298.0471  321.8872  340.3953  366.0353  391.0617  392.3385
+  1.244017      99.2137  138.6863  182.7032  294.9987  319.0381  342.5585  367.0350  393.6267  399.1932
+  1.277350      83.5033  126.5540  172.2410  292.1748  315.2208  345.5567  368.0813  394.5359  407.6240
+  1.310684      67.4069  114.0022  159.6965  289.5892  310.7179  349.2811  369.1220  395.0619  415.9880
+  1.344017      51.7076  101.1623  145.2097  287.2269  305.7511  353.5091  370.1232  395.2274  424.0372
+  1.377350      37.2518   88.0566  128.9109  285.0598  300.4893  357.9718  371.0529  395.0738  431.6137
+  1.410684      24.8001   74.6137  110.8906  283.0695  295.0975  362.3979  371.8772  394.6549  438.5929
+  1.444017      14.8860   60.7161   91.2239  281.2675  289.8034  366.5326  372.5647  394.0349  444.8245
+  1.477350       7.7163   46.2665   70.0269  279.7075  284.9458  370.1315  373.0965  393.2959  450.0979
+  1.510684       3.1411   31.2481   47.5121  278.4797  280.9677  372.9177  373.4868  392.5556  454.1502
+  1.544017       0.7307   15.7577   24.0182  277.6875  278.3359  373.6564  374.6304  391.9848  456.7160
+  1.577350      -0.0000   -0.0000    0.0000  277.4129  277.4129  373.7306  373.7306  391.7729  457.5959
diff --git a/user_static/data/MoS2-MoS2/matdyn.in b/user_static/data/MoS2-MoS2/matdyn.in
old mode 100644
new mode 100755
index c6f5410..461f5fe
--- a/user_static/data/MoS2-MoS2/matdyn.in
+++ b/user_static/data/MoS2-MoS2/matdyn.in
@@ -1,9 +1,10 @@
 &INPUT
-asr = 'simple'
+asr = 'all'
+read_lr = .true.
 loto_2d = .true.
 fldos = ''
 flfrc = 'real_space_force_constants.dat'
-flfrq = ''
+flfrq = 'matdyn.frq'
 flvec = 'matdyn.modes'
 q_in_cryst_coord = .true.
 q_in_band_form = .true.
diff --git a/user_static/data/MoS2-MoS2/matdyn.modes b/user_static/data/MoS2-MoS2/matdyn.modes
old mode 100644
new mode 100755
index 341a06e..d6bac02
--- a/user_static/data/MoS2-MoS2/matdyn.modes
+++ b/user_static/data/MoS2-MoS2/matdyn.modes
@@ -2,2500 +2,2500 @@
 
  q =       0.0000      0.0000      0.0000
  **************************************************************************
-     freq (    1) =      -0.000000 [THz] =      -0.000011 [cm-1]
- (  0.060814  -0.000000    -0.573819   0.000000    -0.019166   0.000000   )
- (  0.060814  -0.000000    -0.573819   0.000000    -0.019166   0.000000   )
- (  0.060814  -0.000000    -0.573819   0.000000    -0.019166   0.000000   )
-     freq (    2) =      -0.000000 [THz] =      -0.000006 [cm-1]
- (  0.058710  -0.000000    -0.012957   0.000000     0.574211   0.000000   )
- (  0.058710  -0.000000    -0.012957   0.000000     0.574211   0.000000   )
- (  0.058710  -0.000000    -0.012957   0.000000     0.574211   0.000000   )
-     freq (    3) =       0.000000 [THz] =       0.000006 [cm-1]
- ( -0.571129   0.000000    -0.062432  -0.000000     0.056987  -0.000000   )
- ( -0.571129   0.000000    -0.062432  -0.000000     0.056987  -0.000000   )
- ( -0.571129   0.000000    -0.062432  -0.000000     0.056987   0.000000   )
-     freq (    4) =       8.283716 [THz] =     276.315010 [cm-1]
- ( -0.000000  -0.000000    -0.000000   0.000000     0.000000  -0.000000   )
- (  0.002293   0.000000    -0.707103  -0.000000    -0.000000   0.000000   )
- ( -0.002293  -0.000000     0.707103   0.000000    -0.000000   0.000000   )
-     freq (    5) =       8.283716 [THz] =     276.315010 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.707103  -0.000000    -0.002293   0.000000    -0.000000   0.000000   )
- (  0.707103   0.000000     0.002293  -0.000000    -0.000000   0.000000   )
-     freq (    6) =      11.187140 [THz] =     373.162836 [cm-1]
- (  0.003190  -0.000000    -0.427327   0.000000     0.000000  -0.000000   )
- ( -0.004773  -0.000000     0.639271  -0.000000     0.000000  -0.000000   )
- ( -0.004773  -0.000000     0.639271  -0.000000    -0.000000   0.000000   )
-     freq (    7) =      11.187140 [THz] =     373.162836 [cm-1]
- (  0.427327  -0.000000     0.003190   0.000000     0.000000   0.000000   )
- ( -0.639271  -0.000000    -0.004773   0.000000    -0.000000  -0.000000   )
- ( -0.639271  -0.000000    -0.004773   0.000000     0.000000   0.000000   )
-     freq (    8) =      11.885145 [THz] =     396.445754 [cm-1]
- ( -0.000000   0.000000    -0.000000  -0.000000     0.000000  -0.000000   )
- (  0.000000   0.000000     0.000000  -0.000000    -0.707107   0.000000   )
- (  0.000000   0.000000     0.000000  -0.000000     0.707107   0.000000   )
-     freq (    9) =      13.730917 [THz] =     458.014076 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.427339  -0.000000   )
- ( -0.000000   0.000000    -0.000000  -0.000000     0.639289  -0.000000   )
- (  0.000000   0.000000     0.000000  -0.000000     0.639289   0.000000   )
+     freq (    1) =      -0.000001 [THz] =      -0.000024 [cm-1]
+ (  0.086359   0.000000    -0.570827   0.000000    -0.005646  -0.000000   )
+ (  0.086359  -0.000000    -0.570827   0.000000    -0.005646  -0.000000   )
+ (  0.086359  -0.000000    -0.570827   0.000000    -0.005646   0.000000   )
+     freq (    2) =      -0.000000 [THz] =      -0.000012 [cm-1]
+ (  0.002006   0.000000    -0.005407   0.000000     0.577321  -0.000000   )
+ (  0.002006  -0.000000    -0.005407   0.000000     0.577321  -0.000000   )
+ (  0.002006  -0.000000    -0.005407   0.000000     0.577321   0.000000   )
+     freq (    3) =       0.000001 [THz] =       0.000036 [cm-1]
+ ( -0.570852  -0.000000    -0.086374   0.000000     0.001175   0.000000   )
+ ( -0.570852  -0.000000    -0.086374   0.000000     0.001175   0.000000   )
+ ( -0.570852  -0.000000    -0.086374   0.000000     0.001175   0.000000   )
+     freq (    4) =       8.316630 [THz] =     277.412931 [cm-1]
+ (  0.000000  -0.000000     0.000000   0.000000     0.000000  -0.000000   )
+ ( -0.134824   0.000000     0.694134   0.000000    -0.000000  -0.000000   )
+ (  0.134824  -0.000000    -0.694134  -0.000000    -0.000000   0.000000   )
+     freq (    5) =       8.316631 [THz] =     277.412935 [cm-1]
+ ( -0.000000  -0.000000     0.000000   0.000000    -0.000000  -0.000000   )
+ (  0.694134   0.000000     0.134824   0.000000     0.000000  -0.000000   )
+ ( -0.694134  -0.000000    -0.134824  -0.000000     0.000000   0.000000   )
+     freq (    6) =      11.204162 [THz] =     373.730613 [cm-1]
+ (  0.154300  -0.000000     0.398510   0.000000     0.000000  -0.000000   )
+ ( -0.230829  -0.000000    -0.596162   0.000000     0.000000  -0.000000   )
+ ( -0.230829  -0.000000    -0.596162   0.000000    -0.000000   0.000000   )
+     freq (    7) =      11.204162 [THz] =     373.730613 [cm-1]
+ (  0.398510   0.000000    -0.154300  -0.000000    -0.000000  -0.000000   )
+ ( -0.596162   0.000000     0.230829  -0.000000    -0.000000   0.000000   )
+ ( -0.596162   0.000000     0.230829  -0.000000     0.000000   0.000000   )
+     freq (    8) =      11.745057 [THz] =     391.772936 [cm-1]
+ ( -0.000000  -0.000000     0.000000   0.000000    -0.000000   0.000000   )
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.707107  -0.000000   )
+ (  0.000000  -0.000000    -0.000000   0.000000     0.707107   0.000000   )
+     freq (    9) =      13.718379 [THz] =     457.595864 [cm-1]
+ ( -0.000000   0.000000    -0.000000  -0.000000    -0.427339  -0.000000   )
+ ( -0.000000  -0.000000     0.000000   0.000000     0.639289   0.000000   )
+ (  0.000000  -0.000000    -0.000000   0.000000     0.639289   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0250      0.0144      0.0000
  **************************************************************************
-     freq (    1) =       0.040248 [THz] =       1.342537 [cm-1]
- (  0.000000  -0.000000    -0.000000  -0.000000     0.575397  -0.030124   )
- ( -0.000762   0.044157    -0.000440   0.025494     0.575678  -0.000000   )
- (  0.000762  -0.044157     0.000440  -0.025494     0.575678   0.000000   )
-     freq (    2) =       0.367246 [THz] =      12.250013 [cm-1]
- ( -0.288074  -0.016399     0.498958   0.028405     0.000000  -0.000000   )
- ( -0.287514  -0.026609     0.497989   0.046089    -0.000000   0.000000   )
- ( -0.287514  -0.026609     0.497989   0.046089     0.000000   0.000000   )
-     freq (    3) =       0.599088 [THz] =      19.983431 [cm-1]
- ( -0.037901  -0.498953    -0.021882  -0.288071    -0.000000  -0.000000   )
- ( -0.003390  -0.499566    -0.001957  -0.288425     0.017386  -0.000000   )
- ( -0.003390  -0.499566    -0.001957  -0.288425    -0.017386   0.000000   )
-     freq (    4) =       8.288788 [THz] =     276.484212 [cm-1]
- ( -0.000000   0.000000    -0.000000   0.000000     0.000000   0.000000   )
- (  0.110876  -0.335718    -0.192043   0.581481    -0.000000   0.000000   )
- ( -0.110876   0.335718     0.192043  -0.581481    -0.000000   0.000000   )
-     freq (    5) =       8.303348 [THz] =     276.969877 [cm-1]
- (  0.000000  -0.000000    -0.000000   0.000000    -0.019852   0.001081   )
- ( -0.009942   0.611512    -0.005740   0.353056    -0.032789   0.000000   )
- (  0.009942  -0.611512     0.005740  -0.353056    -0.032789   0.000000   )
-     freq (    6) =      11.184891 [THz] =     373.087804 [cm-1]
- (  0.161959   0.139557    -0.280522  -0.241720    -0.000000  -0.000000   )
- ( -0.234578  -0.217071     0.406301   0.375978    -0.000000  -0.000000   )
- ( -0.234578  -0.217071     0.406301   0.375978     0.000000   0.000000   )
-     freq (    7) =      11.219426 [THz] =     374.239764 [cm-1]
- (  0.032087   0.363601     0.018525   0.209925    -0.000000  -0.000000   )
- ( -0.010402  -0.549285    -0.006005  -0.317130    -0.093527   0.000000   )
- ( -0.010402  -0.549285    -0.006005  -0.317130     0.093527   0.000000   )
-     freq (    8) =      11.887179 [THz] =     396.513602 [cm-1]
- ( -0.003729  -0.043286    -0.002153  -0.024991    -0.000000   0.000000   )
- (  0.000975   0.046713     0.000563   0.026970    -0.704153  -0.000000   )
- (  0.000975   0.046713     0.000563   0.026970     0.704153   0.000000   )
-     freq (    9) =      13.714204 [THz] =     457.456595 [cm-1]
- ( -0.000000   0.000000    -0.000000   0.000000    -0.426953   0.022355   )
- ( -0.000132   0.010104    -0.000076   0.005833     0.639116  -0.000000   )
- (  0.000132  -0.010104     0.000076  -0.005833     0.639116   0.000000   )
+     freq (    1) =       0.016411 [THz] =       0.547426 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000     0.575063  -0.030107   )
+ ( -0.000756   0.044174    -0.000436   0.025504     0.575843  -0.000000   )
+ (  0.000756  -0.044174     0.000436  -0.025504     0.575843   0.000000   )
+     freq (    2) =       0.408930 [THz] =      13.640451 [cm-1]
+ (  0.128973  -0.258186    -0.223387   0.447191     0.000000  -0.000000   )
+ (  0.138096  -0.253540    -0.239189   0.439144    -0.000000  -0.000000   )
+ (  0.138096  -0.253540    -0.239189   0.439144     0.000000   0.000000   )
+     freq (    3) =       0.624475 [THz] =      20.830234 [cm-1]
+ (  0.037908   0.499063     0.021886   0.288134    -0.000000   0.000000   )
+ (  0.003411   0.499500     0.001969   0.288386    -0.017813   0.000000   )
+ (  0.003411   0.499500     0.001969   0.288386     0.017813   0.000000   )
+     freq (    4) =       8.322815 [THz] =     277.619225 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.003831   0.353531     0.006635  -0.612337     0.000000  -0.000000   )
+ (  0.003831  -0.353531    -0.006635   0.612337     0.000000   0.000000   )
+     freq (    5) =       8.337454 [THz] =     278.107540 [cm-1]
+ ( -0.000000   0.000000    -0.000000  -0.000000     0.019864  -0.001079   )
+ (  0.009899  -0.611513     0.005715  -0.353055     0.032804  -0.000000   )
+ ( -0.009899   0.611513    -0.005715   0.353055     0.032804   0.000000   )
+     freq (    6) =      11.202517 [THz] =     373.675761 [cm-1]
+ (  0.071631   0.201370    -0.124069  -0.348784    -0.000000  -0.000000   )
+ ( -0.096375  -0.304748     0.166926   0.527839    -0.000000  -0.000000   )
+ ( -0.096375  -0.304748     0.166926   0.527839     0.000000   0.000000   )
+     freq (    7) =      11.234217 [THz] =     374.733146 [cm-1]
+ (  0.031844   0.360757     0.018385   0.208283    -0.000000   0.000000   )
+ ( -0.010367  -0.546021    -0.005985  -0.315246    -0.122057   0.000000   )
+ ( -0.010367  -0.546021    -0.005985  -0.315246     0.122057   0.000000   )
+     freq (    8) =      11.749830 [THz] =     391.932145 [cm-1]
+ ( -0.004722  -0.054563    -0.002726  -0.031502    -0.000000   0.000000   )
+ (  0.001295   0.063309     0.000748   0.036551    -0.701893   0.000000   )
+ (  0.001295   0.063309     0.000748   0.036551     0.701893   0.000000   )
+     freq (    9) =      13.698559 [THz] =     456.934732 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000    -0.427255   0.022372   )
+ ( -0.000133   0.010091    -0.000077   0.005826     0.639015  -0.000000   )
+ (  0.000133  -0.010091     0.000077  -0.005826     0.639015   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0500      0.0289      0.0000
  **************************************************************************
-     freq (    1) =       0.144467 [THz] =       4.818897 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000     0.569773  -0.059634   )
- ( -0.003031   0.086592    -0.001750   0.049994     0.570869  -0.000000   )
- (  0.003031  -0.086592     0.001750  -0.049994     0.570869   0.000000   )
-     freq (    2) =       0.732285 [THz] =      24.426398 [cm-1]
- ( -0.277461  -0.077714     0.480576   0.134605     0.000000   0.000000   )
- ( -0.272090  -0.097237     0.471274   0.168419    -0.000000   0.000000   )
- ( -0.272090  -0.097237     0.471274   0.168419     0.000000   0.000000   )
-     freq (    3) =       1.193286 [THz] =      39.803735 [cm-1]
- ( -0.075499  -0.495861    -0.043589  -0.286286     0.000000  -0.000000   )
- ( -0.006555  -0.498237    -0.003784  -0.287657     0.035175  -0.000000   )
- ( -0.006555  -0.498237    -0.003784  -0.287657    -0.035175   0.000000   )
-     freq (    4) =       8.303755 [THz] =     276.983440 [cm-1]
- ( -0.000000  -0.000000     0.000000  -0.000000     0.000000   0.000000   )
- (  0.197566  -0.293203    -0.342194   0.507842    -0.000000  -0.000000   )
- ( -0.197566   0.293203     0.342194  -0.507842    -0.000000   0.000000   )
-     freq (    5) =       8.360570 [THz] =     278.878590 [cm-1]
- (  0.000000   0.000000     0.000000  -0.000000    -0.038587   0.004196   )
- ( -0.020154   0.608980    -0.011636   0.351595    -0.065036   0.000000   )
- (  0.020154  -0.608980     0.011636  -0.351595    -0.065036   0.000000   )
-     freq (    6) =      11.178087 [THz] =     372.860854 [cm-1]
- (  0.207747   0.052001    -0.359829  -0.090068     0.000000   0.000000   )
- ( -0.303722  -0.099103     0.526062   0.171650    -0.000000   0.000000   )
- ( -0.303722  -0.099103     0.526062   0.171650     0.000000   0.000000   )
-     freq (    7) =      11.189672 [THz] =     373.247280 [cm-1]
- (  0.061567   0.345541     0.035546   0.199498     0.000000  -0.000000   )
- ( -0.020407  -0.537609    -0.011783  -0.310389    -0.178756   0.000000   )
- ( -0.020407  -0.537609    -0.011783  -0.310389     0.178756   0.000000   )
-     freq (    8) =      11.893276 [THz] =     396.716984 [cm-1]
- ( -0.014475  -0.083467    -0.008357  -0.048190    -0.000000   0.000000   )
- (  0.003823   0.090654     0.002207   0.052339    -0.695873  -0.000000   )
- (  0.003823   0.090654     0.002207   0.052339     0.695873   0.000000   )
-     freq (    9) =      13.664593 [THz] =     455.801763 [cm-1]
- (  0.000000  -0.000000     0.000000  -0.000000    -0.425803   0.044587   )
- ( -0.000557   0.020513    -0.000322   0.011843     0.638585   0.000000   )
- (  0.000557  -0.020513     0.000322  -0.011843     0.638585   0.000000   )
+     freq (    1) =       0.070423 [THz] =       2.349067 [cm-1]
+ ( -0.000000  -0.000000     0.000000   0.000000    -0.568541   0.059511   )
+ (  0.003000  -0.086359     0.001732  -0.049859    -0.571536  -0.000000   )
+ ( -0.003000   0.086359    -0.001732   0.049859    -0.571536   0.000000   )
+     freq (    2) =       0.810197 [THz] =      27.025257 [cm-1]
+ (  0.158756  -0.240757    -0.274974   0.417003     0.000000   0.000000   )
+ (  0.175517  -0.229369    -0.304005   0.397278    -0.000000   0.000000   )
+ (  0.175517  -0.229369    -0.304005   0.397278     0.000000   0.000000   )
+     freq (    3) =       1.240227 [THz] =      41.369520 [cm-1]
+ (  0.075562   0.496264     0.043626   0.286518    -0.000000  -0.000000   )
+ (  0.006590   0.497982     0.003805   0.287510    -0.036089  -0.000000   )
+ (  0.006590   0.497982     0.003805   0.287510     0.036089   0.000000   )
+     freq (    4) =       8.340782 [THz] =     278.218530 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.041136   0.351152     0.071250  -0.608213     0.000000   0.000000   )
+ (  0.041136  -0.351152    -0.071250   0.608213     0.000000   0.000000   )
+     freq (    5) =       8.397621 [THz] =     280.114495 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000     0.038355  -0.004161   )
+ (  0.020075  -0.608983     0.011590  -0.351596     0.065104   0.000000   )
+ ( -0.020075   0.608983    -0.011590   0.351596     0.065104   0.000000   )
+     freq (    6) =      11.197348 [THz] =     373.503341 [cm-1]
+ (  0.118338   0.178222    -0.204967  -0.308685     0.000000  -0.000000   )
+ ( -0.157655  -0.277963     0.273067   0.481439    -0.000001   0.000000   )
+ ( -0.157655  -0.277963     0.273067   0.481439     0.000001   0.000000   )
+     freq (    7) =      11.198762 [THz] =     373.550503 [cm-1]
+ (  0.059987   0.336433     0.034635   0.194242    -0.000000   0.000000   )
+ ( -0.020038  -0.527191    -0.011571  -0.304377    -0.225902  -0.000000   )
+ ( -0.020038  -0.527191    -0.011571  -0.304377     0.225902   0.000000   )
+     freq (    8) =      11.763211 [THz] =     392.378467 [cm-1]
+ ( -0.017907  -0.102772    -0.010339  -0.059335    -0.000000   0.000000   )
+ (  0.004953   0.119810     0.002860   0.069172    -0.688166   0.000000   )
+ (  0.004953   0.119810     0.002860   0.069172     0.688166   0.000000   )
+     freq (    9) =      13.640363 [THz] =     454.993528 [cm-1]
+ (  0.000000   0.000000     0.000000   0.000000    -0.426966   0.044712   )
+ ( -0.000567   0.020636    -0.000327   0.011914     0.638187  -0.000000   )
+ (  0.000567  -0.020636     0.000327  -0.011914     0.638187   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0750      0.0433      0.0000
  **************************************************************************
-     freq (    1) =       0.312369 [THz] =      10.419508 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000     0.561115  -0.088026   )
- ( -0.006763   0.125919    -0.003905   0.072699     0.563471   0.000000   )
- (  0.006763  -0.125919     0.003905  -0.072699     0.563471   0.000000   )
-     freq (    2) =       1.092876 [THz] =      36.454425 [cm-1]
- ( -0.182633  -0.222017     0.316329   0.384544    -0.000000  -0.000000   )
- ( -0.159707  -0.241186     0.276621   0.417746    -0.000000  -0.000000   )
- ( -0.159707  -0.241186     0.276621   0.417746     0.000000   0.000000   )
-     freq (    3) =       1.777708 [THz] =      59.297972 [cm-1]
- ( -0.112568  -0.490856    -0.064991  -0.283396     0.000000   0.000000   )
- ( -0.009255  -0.495925    -0.005344  -0.286322     0.053759   0.000000   )
- ( -0.009255  -0.495925    -0.005344  -0.286322    -0.053759   0.000000   )
-     freq (    4) =       8.327879 [THz] =     277.788136 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.257335   0.242443     0.445717  -0.419924     0.000000  -0.000000   )
- (  0.257335  -0.242443    -0.445717   0.419924     0.000000   0.000000   )
-     freq (    5) =       8.450720 [THz] =     281.885678 [cm-1]
- ( -0.000000   0.000000    -0.000000   0.000000    -0.055255   0.008983   )
- ( -0.030916   0.604906    -0.017849   0.349243    -0.096319  -0.000000   )
- (  0.030916  -0.604906     0.017849  -0.349243    -0.096319   0.000000   )
-     freq (    6) =      11.133416 [THz] =     371.370783 [cm-1]
- (  0.086889   0.319857     0.050165   0.184670    -0.000000   0.000000   )
- ( -0.029798  -0.522688    -0.017203  -0.301774    -0.247603  -0.000000   )
- ( -0.029798  -0.522688    -0.017203  -0.301774     0.247603   0.000000   )
-     freq (    7) =      11.166572 [THz] =     372.476733 [cm-1]
- (  0.210718  -0.041436    -0.364974   0.071769     0.000000   0.000000   )
- ( -0.317969   0.028912     0.550739  -0.050077     0.000000   0.000000   )
- ( -0.317969   0.028912     0.550739  -0.050077    -0.000000   0.000000   )
-     freq (    8) =      11.902474 [THz] =     397.023786 [cm-1]
- ( -0.030772  -0.117005    -0.017766  -0.067553     0.000000  -0.000000   )
- (  0.008219   0.127905     0.004745   0.073846    -0.684353  -0.000000   )
- (  0.008219   0.127905     0.004745   0.073846     0.684353   0.000000   )
-     freq (    9) =      13.583590 [THz] =     453.099786 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000    -0.423914   0.066567   )
- ( -0.001370   0.031525    -0.000791   0.018201     0.637656  -0.000000   )
- (  0.001370  -0.031525     0.000791  -0.018201     0.637656   0.000000   )
+     freq (    1) =       0.172983 [THz] =       5.770105 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000     0.558685  -0.087660   )
+ ( -0.006672   0.124992    -0.003852   0.072164     0.564981  -0.000000   )
+ (  0.006672  -0.124992     0.003852  -0.072164     0.564981   0.000000   )
+     freq (    2) =       1.197309 [THz] =      39.937939 [cm-1]
+ (  0.147764  -0.247180    -0.255936   0.428128     0.000000  -0.000000   )
+ (  0.173151  -0.231414    -0.299907   0.400821    -0.000000  -0.000000   )
+ (  0.173151  -0.231414    -0.299907   0.400821     0.000000   0.000000   )
+     freq (    3) =       1.839443 [THz] =      61.357213 [cm-1]
+ ( -0.112765  -0.491650    -0.065105  -0.283854     0.000000  -0.000000   )
+ ( -0.009292  -0.495384    -0.005365  -0.286010     0.055267  -0.000000   )
+ ( -0.009292  -0.495384    -0.005365  -0.286010    -0.055267   0.000000   )
+     freq (    4) =       8.368918 [THz] =     279.157052 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000    -0.000000  -0.000000   )
+ (  0.157513  -0.316527    -0.272820   0.548242    -0.000000  -0.000000   )
+ ( -0.157513   0.316527     0.272820  -0.548242    -0.000000   0.000000   )
+     freq (    5) =       8.490861 [THz] =     283.224623 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.054335   0.008819   )
+ ( -0.030818   0.604922    -0.017792   0.349252    -0.096498   0.000000   )
+ (  0.030818  -0.604922     0.017792  -0.349252    -0.096498   0.000000   )
+     freq (    6) =      11.135472 [THz] =     371.439348 [cm-1]
+ (  0.083069   0.305332     0.047960   0.176283    -0.000000  -0.000000   )
+ ( -0.028853  -0.506236    -0.016658  -0.292275    -0.300730   0.000000   )
+ ( -0.028853  -0.506236    -0.016658  -0.292275     0.300730   0.000000   )
+     freq (    7) =      11.188027 [THz] =     373.192413 [cm-1]
+ (  0.147115   0.155828    -0.254810  -0.269901     0.000000   0.000000   )
+ ( -0.194098  -0.253699     0.336188   0.439420     0.000000  -0.000000   )
+ ( -0.194098  -0.253699     0.336188   0.439420    -0.000000   0.000000   )
+     freq (    8) =      11.781694 [THz] =     392.994999 [cm-1]
+ ( -0.036881  -0.139565    -0.021293  -0.080578    -0.000000   0.000000   )
+ (  0.010297   0.163426     0.005945   0.094354    -0.671085   0.000000   )
+ (  0.010297   0.163426     0.005945   0.094354     0.671085   0.000000   )
+     freq (    9) =      13.547289 [THz] =     451.888922 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000    -0.426361   0.066959   )
+ ( -0.001407   0.032051    -0.000812   0.018505     0.636784  -0.000000   )
+ (  0.001407  -0.032051     0.000812  -0.018505     0.636784   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1000      0.0577      0.0000
  **************************************************************************
-     freq (    1) =       0.536925 [THz] =      17.909895 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000     0.550270  -0.114966   )
- ( -0.011920   0.161275    -0.006882   0.093112     0.554188  -0.000000   )
- (  0.011920  -0.161275     0.006882  -0.093112     0.554188   0.000000   )
-     freq (    2) =       1.446734 [THz] =      48.257847 [cm-1]
- (  0.036472   0.284262    -0.063171  -0.492356    -0.000000   0.000000   )
- ( -0.002119   0.289703     0.003670  -0.501781     0.000000   0.000000   )
- ( -0.002119   0.289703     0.003670  -0.501781    -0.000000   0.000000   )
-     freq (    3) =       2.347581 [THz] =      78.306886 [cm-1]
- ( -0.149016  -0.484116    -0.086035  -0.279505    -0.000000  -0.000000   )
- ( -0.011306  -0.492475    -0.006527  -0.284331     0.073516  -0.000000   )
- ( -0.011306  -0.492475    -0.006527  -0.284331    -0.073516   0.000000   )
-     freq (    4) =       8.359994 [THz] =     278.859391 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000     0.000000   0.000000   )
- (  0.300535  -0.186222    -0.520542   0.322547    -0.000000  -0.000000   )
- ( -0.300535   0.186222     0.520542  -0.322547    -0.000000   0.000000   )
-     freq (    5) =       8.567094 [THz] =     285.767493 [cm-1]
- (  0.000000  -0.000000     0.000000   0.000000    -0.069184   0.014921   )
- ( -0.042521   0.599440    -0.024549   0.346087    -0.126414   0.000000   )
- (  0.042521  -0.599440     0.024549  -0.346087    -0.126414   0.000000   )
-     freq (    6) =      11.057503 [THz] =     368.838609 [cm-1]
- (  0.107730   0.290404     0.062198   0.167665    -0.000000   0.000000   )
- ( -0.038643  -0.508418    -0.022310  -0.293535    -0.298993   0.000000   )
- ( -0.038643  -0.508418    -0.022310  -0.293535     0.298993   0.000000   )
-     freq (    7) =      11.150113 [THz] =     371.927721 [cm-1]
- (  0.153799  -0.151042    -0.266388   0.261613    -0.000000  -0.000000   )
- ( -0.255601   0.190877     0.442715  -0.330608     0.000000   0.000000   )
- ( -0.255601   0.190877     0.442715  -0.330608    -0.000000   0.000000   )
-     freq (    8) =      11.913465 [THz] =     397.390413 [cm-1]
- ( -0.050819  -0.142680    -0.029340  -0.082376    -0.000000   0.000000   )
- (  0.013758   0.157284     0.007943   0.090808    -0.671915  -0.000000   )
- (  0.013758   0.157284     0.007943   0.090808     0.671915   0.000000   )
-     freq (    9) =      13.473468 [THz] =     449.426510 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000    -0.421324   0.088151   )
- ( -0.002728   0.043421    -0.001575   0.025069     0.636266  -0.000000   )
- (  0.002728  -0.043421     0.001575  -0.025069     0.636266   0.000000   )
+     freq (    1) =       0.334668 [THz] =      11.163321 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000     0.546665  -0.114232   )
+ ( -0.011714   0.159187    -0.006763   0.091907     0.556852   0.000000   )
+ (  0.011714  -0.159187     0.006763  -0.091907     0.556852   0.000000   )
+     freq (    2) =       1.565825 [THz] =      52.230284 [cm-1]
+ (  0.121044  -0.260604    -0.209654   0.451379     0.000000  -0.000000   )
+ (  0.156087  -0.243627    -0.270350   0.421974    -0.000000  -0.000000   )
+ (  0.156087  -0.243627    -0.270350   0.421974     0.000000   0.000000   )
+     freq (    3) =       2.415950 [THz] =      80.587430 [cm-1]
+ ( -0.149413  -0.485285    -0.086264  -0.280179     0.000000  -0.000000   )
+ ( -0.011333  -0.491585    -0.006543  -0.283817     0.075747   0.000000   )
+ ( -0.011333  -0.491585    -0.006543  -0.283817    -0.075747   0.000000   )
+     freq (    4) =       8.404972 [THz] =     280.359680 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.300717   0.185929     0.520856  -0.322038     0.000000   0.000000   )
+ (  0.300717  -0.185929    -0.520856   0.322038     0.000000   0.000000   )
+     freq (    5) =       8.608586 [THz] =     287.151508 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000    -0.067064   0.014452   )
+ ( -0.042429   0.599486    -0.024496   0.346113    -0.126764  -0.000000   )
+ (  0.042429  -0.599486     0.024496  -0.346113    -0.126764   0.000000   )
+     freq (    6) =      11.052896 [THz] =     368.684930 [cm-1]
+ (  0.101531   0.272981     0.058619   0.157606    -0.000000   0.000000   )
+ ( -0.037092  -0.488955    -0.021415  -0.282298    -0.350493  -0.000000   )
+ ( -0.037092  -0.488955    -0.021415  -0.282298     0.350493   0.000000   )
+     freq (    7) =      11.173739 [THz] =     372.715828 [cm-1]
+ ( -0.204805  -0.065028     0.354733   0.112631    -0.000000   0.000000   )
+ (  0.288503   0.136672    -0.499701  -0.236724     0.000000  -0.000000   )
+ (  0.288503   0.136672    -0.499701  -0.236724    -0.000000   0.000000   )
+     freq (    8) =      11.801811 [THz] =     393.666046 [cm-1]
+ (  0.059075   0.165039     0.034107   0.095285     0.000000  -0.000000   )
+ ( -0.016686  -0.194541    -0.009634  -0.112318     0.654738  -0.000000   )
+ ( -0.016686  -0.194541    -0.009634  -0.112318    -0.654738   0.000000   )
+     freq (    9) =      13.424274 [THz] =     447.785573 [cm-1]
+ (  0.000000   0.000000     0.000000   0.000000    -0.425283   0.088987   )
+ ( -0.002829   0.044682    -0.001633   0.025797     0.634772  -0.000000   )
+ (  0.002829  -0.044682     0.001633  -0.025797     0.634772   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1250      0.0722      0.0000
  **************************************************************************
-     freq (    1) =       0.809553 [THz] =      27.003783 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000     0.538119  -0.140286   )
- ( -0.018495   0.192315    -0.010678   0.111033     0.543695  -0.000000   )
- (  0.018495  -0.192315     0.010678  -0.111033     0.543695   0.000000   )
-     freq (    2) =       1.791538 [THz] =      59.759268 [cm-1]
- (  0.010492  -0.285308    -0.018173   0.494167     0.000000  -0.000000   )
- (  0.057857  -0.284424    -0.100211   0.492638    -0.000000  -0.000000   )
- (  0.057857  -0.284424    -0.100211   0.492638     0.000000   0.000000   )
-     freq (    3) =       2.898292 [THz] =      96.676611 [cm-1]
- ( -0.184903  -0.475807    -0.106754  -0.274708     0.000000  -0.000000   )
- ( -0.012578  -0.487657    -0.007262  -0.281549     0.094806  -0.000000   )
- ( -0.012578  -0.487657    -0.007262  -0.281549    -0.094806   0.000000   )
-     freq (    4) =       8.398600 [THz] =     280.147137 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.332644   0.119783     0.576156  -0.207470     0.000000   0.000000   )
- (  0.332644  -0.119783    -0.576156   0.207470     0.000000   0.000000   )
-     freq (    5) =       8.702100 [THz] =     290.270806 [cm-1]
- (  0.000000  -0.000000     0.000000  -0.000000    -0.080005   0.021409   )
- ( -0.055267   0.592690    -0.031908   0.342190    -0.155312   0.000000   )
- (  0.055267  -0.592690     0.031908  -0.342190    -0.155312   0.000000   )
-     freq (    6) =      10.967232 [THz] =     365.827467 [cm-1]
- (  0.124408   0.259629     0.071827   0.149897    -0.000000  -0.000000   )
- ( -0.047144  -0.497158    -0.027218  -0.287034    -0.335000   0.000000   )
- ( -0.047144  -0.497158    -0.027218  -0.287034     0.335000   0.000000   )
-     freq (    7) =      11.128451 [THz] =     371.205178 [cm-1]
- ( -0.070342  -0.204819     0.121837   0.354756    -0.000000   0.000000   )
- (  0.052938   0.314242    -0.091691  -0.544284     0.000000  -0.000000   )
- (  0.052938   0.314242    -0.091691  -0.544284    -0.000000   0.000000   )
-     freq (    8) =      11.924959 [THz] =     397.773807 [cm-1]
- (  0.072992   0.160590     0.042142   0.092717     0.000000  -0.000000   )
- ( -0.020068  -0.179009    -0.011586  -0.103351     0.660297   0.000000   )
- ( -0.020068  -0.179009    -0.011586  -0.103351    -0.660297   0.000000   )
-     freq (    9) =      13.337005 [THz] =     444.874606 [cm-1]
- ( -0.000000   0.000000    -0.000000   0.000000    -0.418084   0.109176   )
- ( -0.004857   0.056468    -0.002804   0.032602     0.634319  -0.000000   )
- (  0.004857  -0.056468     0.002804  -0.032602     0.634319   0.000000   )
+     freq (    1) =       0.560943 [THz] =      18.711052 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000     0.533619  -0.139122   )
+ ( -0.018105   0.188740    -0.010453   0.108969     0.547735  -0.000000   )
+ (  0.018105  -0.188740     0.010453  -0.108969     0.547735   0.000000   )
+     freq (    2) =       1.913686 [THz] =      63.833691 [cm-1]
+ (  0.085668  -0.273345    -0.148381   0.473448     0.000000  -0.000000   )
+ (  0.130624  -0.258668    -0.226248   0.448026    -0.000000  -0.000000   )
+ (  0.130624  -0.258668    -0.226248   0.448026     0.000000   0.000000   )
+     freq (    3) =       2.965449 [THz] =      98.916740 [cm-1]
+ ( -0.185526  -0.477233    -0.107114  -0.275530     0.000000  -0.000000   )
+ ( -0.012590  -0.486385    -0.007269  -0.280814     0.097882  -0.000000   )
+ ( -0.012590  -0.486385    -0.007269  -0.280814    -0.097882   0.000000   )
+     freq (    4) =       8.446533 [THz] =     281.746011 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.349049   0.056256     0.604571  -0.097439     0.000000   0.000000   )
+ (  0.349049  -0.056256    -0.604571   0.097439     0.000000   0.000000   )
+     freq (    5) =       8.741873 [THz] =     291.597480 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000    -0.076257   0.020401   )
+ ( -0.055212   0.592780    -0.031877   0.342242    -0.155892   0.000000   )
+ (  0.055212  -0.592780     0.031877  -0.342242    -0.155892   0.000000   )
+     freq (    6) =      10.957088 [THz] =     365.489106 [cm-1]
+ ( -0.116178  -0.241465    -0.067075  -0.139410     0.000000   0.000000   )
+ (  0.045095   0.477189     0.026036   0.275505     0.381847  -0.000000   )
+ (  0.045095   0.477189     0.026036   0.275505    -0.381847   0.000000   )
+     freq (    7) =      11.153740 [THz] =     372.048723 [cm-1]
+ (  0.215676  -0.002397    -0.373562   0.004152     0.000000  -0.000000   )
+ ( -0.315249  -0.048551     0.546027   0.084092    -0.000000   0.000000   )
+ ( -0.315249  -0.048551     0.546027   0.084092     0.000000   0.000000   )
+     freq (    8) =      11.821126 [THz] =     394.310324 [cm-1]
+ (  0.082679   0.180956     0.047735   0.104475     0.000000  -0.000000   )
+ ( -0.023677  -0.215417    -0.013670  -0.124371     0.641087  -0.000000   )
+ ( -0.023677  -0.215417    -0.013670  -0.124371    -0.641087   0.000000   )
+     freq (    9) =      13.276665 [THz] =     442.861864 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000    -0.423557   0.110602   )
+ ( -0.005085   0.058794    -0.002936   0.033945     0.632091  -0.000000   )
+ (  0.005085  -0.058794     0.002936  -0.033945     0.632091   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1500      0.0866      0.0000
  **************************************************************************
-     freq (    1) =       1.121074 [THz] =      37.394995 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000     0.525453  -0.163940   )
- ( -0.026533   0.219085    -0.015319   0.126489     0.532518  -0.000000   )
- (  0.026533  -0.219085     0.015319  -0.126489     0.532518   0.000000   )
-     freq (    2) =       2.124955 [THz] =      70.880859 [cm-1]
- (  0.005407  -0.284201    -0.009366   0.492251    -0.000000   0.000000   )
- (  0.060351  -0.284531    -0.104531   0.492822    -0.000000   0.000000   )
- (  0.060351  -0.284531    -0.104531   0.492822     0.000000   0.000000   )
-     freq (    3) =       3.425451 [THz] =     114.260742 [cm-1]
- ( -0.220430  -0.466031    -0.127265  -0.269063     0.000000  -0.000000   )
- ( -0.013009  -0.481151    -0.007510  -0.277792     0.117972  -0.000000   )
- ( -0.013009  -0.481151    -0.007510  -0.277792    -0.117972   0.000000   )
-     freq (    4) =       8.441995 [THz] =     281.594645 [cm-1]
- (  0.000000  -0.000000     0.000000  -0.000000     0.000000   0.000000   )
- (  0.351219  -0.040565    -0.608328   0.070261    -0.000000   0.000000   )
- ( -0.351219   0.040565     0.608328  -0.070261    -0.000000   0.000000   )
-     freq (    5) =       8.848278 [THz] =     295.146771 [cm-1]
- ( -0.000000   0.000000    -0.000000  -0.000000    -0.087602   0.027836   )
- ( -0.069450   0.584667    -0.040097   0.337558    -0.183202   0.000000   )
- (  0.069450  -0.584667     0.040097  -0.337558    -0.183202   0.000000   )
-     freq (    6) =      10.867744 [THz] =     362.508923 [cm-1]
- ( -0.137333  -0.228648    -0.079289  -0.132010     0.000000   0.000000   )
- (  0.055529   0.489849     0.032060   0.282814     0.358505   0.000000   )
- (  0.055529   0.489849     0.032060   0.282814    -0.358505   0.000000   )
-     freq (    7) =      11.101369 [THz] =     370.301826 [cm-1]
- (  0.178715  -0.124321    -0.309544   0.215331     0.000000  -0.000000   )
- ( -0.290902   0.129145     0.503857  -0.223686    -0.000000  -0.000000   )
- ( -0.290902   0.129145     0.503857  -0.223686     0.000000   0.000000   )
-     freq (    8) =      11.935801 [THz] =     398.135458 [cm-1]
- (  0.096034   0.171498     0.055445   0.099014     0.000000  -0.000000   )
- ( -0.026857  -0.193970    -0.015506  -0.111988     0.650474  -0.000000   )
- ( -0.026857  -0.193970    -0.015506  -0.111988    -0.650474   0.000000   )
-     freq (    9) =      13.177261 [THz] =     439.546103 [cm-1]
- ( -0.000000  -0.000000     0.000000  -0.000000    -0.414265   0.129448   )
- ( -0.008059   0.070937    -0.004653   0.040955     0.631679  -0.000000   )
- (  0.008059  -0.070937     0.004653  -0.040955     0.631679   0.000000   )
+     freq (    1) =       0.850337 [THz] =      28.364199 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000     0.520467  -0.162369   )
+ ( -0.025887   0.213953    -0.014946   0.123526     0.538003   0.000000   )
+ (  0.025887  -0.213953     0.014946  -0.123526     0.538003   0.000000   )
+     freq (    2) =       2.240938 [THz] =      74.749639 [cm-1]
+ (  0.041710  -0.282268    -0.072244   0.488902     0.000000   0.000000   )
+ (  0.095903  -0.274035    -0.166108   0.474643    -0.000000   0.000000   )
+ (  0.095903  -0.274035    -0.166108   0.474643     0.000000   0.000000   )
+     freq (    3) =       3.485266 [THz] =     116.255968 [cm-1]
+ ( -0.221250  -0.467533    -0.127739  -0.269930    -0.000000   0.000000   )
+ ( -0.013005  -0.479479    -0.007508  -0.276827     0.121994   0.000000   )
+ ( -0.013005  -0.479479    -0.007508  -0.276827    -0.121994   0.000000   )
+     freq (    4) =       8.491443 [THz] =     283.244047 [cm-1]
+ ( -0.000000  -0.000000     0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.352848  -0.022317     0.611151   0.038654     0.000000  -0.000000   )
+ (  0.352848   0.022317    -0.611151  -0.038654     0.000000   0.000000   )
+     freq (    5) =       8.883016 [THz] =     296.305535 [cm-1]
+ ( -0.000000   0.000000    -0.000000  -0.000000    -0.082003   0.026059   )
+ ( -0.069454   0.584792    -0.040099   0.337630    -0.184094  -0.000000   )
+ (  0.069454  -0.584792     0.040099  -0.337630    -0.184094   0.000000   )
+     freq (    6) =      10.853358 [THz] =     362.029047 [cm-1]
+ ( -0.127550  -0.211074    -0.073641  -0.121864    -0.000000   0.000000   )
+ (  0.053124   0.470852     0.030671   0.271846     0.400109   0.000000   )
+ (  0.053124   0.470852     0.030671   0.271846    -0.400109   0.000000   )
+     freq (    7) =      11.127569 [THz] =     371.175759 [cm-1]
+ (  0.172265  -0.131492    -0.298372   0.227750     0.000000  -0.000000   )
+ ( -0.285211   0.142029     0.494000  -0.246001    -0.000000   0.000000   )
+ ( -0.285211   0.142029     0.494000  -0.246001     0.000000   0.000000   )
+     freq (    8) =      11.838113 [THz] =     394.876955 [cm-1]
+ (  0.106544   0.189216     0.061513   0.109244    -0.000000   0.000000   )
+ ( -0.030995  -0.228371    -0.017895  -0.131850     0.630670   0.000000   )
+ ( -0.030995  -0.228371    -0.017895  -0.131850    -0.630670   0.000000   )
+     freq (    9) =      13.109309 [THz] =     437.279495 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000    -0.421049   0.131545   )
+ ( -0.008504   0.074593    -0.004910   0.043066     0.628643   0.000000   )
+ (  0.008504  -0.074593     0.004910  -0.043066     0.628643   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1750      0.1010      0.0000
  **************************************************************************
-     freq (    1) =       1.462303 [THz] =      48.777188 [cm-1]
- ( -0.000000  -0.000000     0.000000  -0.000000    -0.512946   0.185951   )
- (  0.036143  -0.241852     0.020867  -0.139633    -0.520982  -0.000000   )
- ( -0.036143   0.241852    -0.020867   0.139633    -0.520982   0.000000   )
-     freq (    2) =       2.444652 [THz] =      81.544827 [cm-1]
- ( -0.029411  -0.281373     0.050941   0.487353     0.000000   0.000000   )
- (  0.031535  -0.289806    -0.054620   0.501959    -0.000000   0.000000   )
- (  0.031535  -0.289806    -0.054620   0.501959     0.000000   0.000000   )
-     freq (    3) =       3.924923 [THz] =     130.921322 [cm-1]
- (  0.255899   0.454772     0.147743   0.262563    -0.000000   0.000000   )
- (  0.012603   0.472527     0.007276   0.272813    -0.143335  -0.000000   )
- (  0.012603   0.472527     0.007276   0.272813     0.143335   0.000000   )
-     freq (    4) =       8.488438 [THz] =     283.143804 [cm-1]
+     freq (    1) =       1.194702 [THz] =      39.850965 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000     0.507860  -0.184063   )
+ ( -0.035180   0.235372    -0.020311   0.135892     0.527809   0.000000   )
+ (  0.035180  -0.235372     0.020311  -0.135892     0.527809   0.000000   )
+     freq (    2) =       2.548902 [THz] =      85.022213 [cm-1]
+ ( -0.017943  -0.283464     0.031079   0.490974    -0.000000  -0.000000   )
+ (  0.043264  -0.287735    -0.074936   0.498371    -0.000000  -0.000000   )
+ (  0.043264  -0.287735    -0.074936   0.498371     0.000000   0.000000   )
+     freq (    3) =       3.973715 [THz] =     132.548881 [cm-1]
+ ( -0.256835  -0.456157    -0.148284  -0.263363    -0.000000   0.000000   )
+ ( -0.012583  -0.470433    -0.007265  -0.271605     0.148381   0.000000   )
+ ( -0.012583  -0.470433    -0.007265  -0.271605    -0.148381   0.000000   )
+     freq (    4) =       8.538023 [THz] =     284.797777 [cm-1]
  (  0.000000  -0.000000    -0.000000  -0.000000     0.000000   0.000000   )
- (  0.351016   0.042285    -0.607977  -0.073239    -0.000000  -0.000000   )
- ( -0.351016  -0.042285     0.607977   0.073239    -0.000000   0.000000   )
-     freq (    5) =       8.998966 [THz] =     300.173185 [cm-1]
- (  0.000000  -0.000000     0.000000   0.000000     0.092028  -0.033623   )
- (  0.085343  -0.575240     0.049272  -0.332115     0.210447   0.000000   )
- ( -0.085343   0.575240    -0.049272   0.332115     0.210447   0.000000   )
-     freq (    6) =      10.764142 [THz] =     359.053123 [cm-1]
- ( -0.146744  -0.197775    -0.084722  -0.114185    -0.000000  -0.000000   )
- (  0.064026   0.486573     0.036966   0.280923     0.372063   0.000000   )
- (  0.064026   0.486573     0.036966   0.280923    -0.372063   0.000000   )
-     freq (    7) =      11.068782 [THz] =     369.214817 [cm-1]
- (  0.041584  -0.214955    -0.072025   0.372314    -0.000000   0.000000   )
- ( -0.124840   0.292314     0.216229  -0.506303    -0.000000   0.000000   )
- ( -0.124840   0.292314     0.216229  -0.506303     0.000000   0.000000   )
-     freq (    8) =      11.944992 [THz] =     398.442030 [cm-1]
- (  0.119045   0.176372     0.068730   0.101828     0.000000   0.000000   )
- ( -0.033929  -0.203232    -0.019589  -0.117336     0.642813  -0.000000   )
- ( -0.033929  -0.203232    -0.019589  -0.117336    -0.642813   0.000000   )
-     freq (    9) =      12.997476 [THz] =     433.549125 [cm-1]
- ( -0.000000  -0.000000    -0.000000   0.000000     0.409961  -0.148736   )
- (  0.012737  -0.087121     0.007354  -0.050300    -0.628147   0.000000   )
- ( -0.012737   0.087121    -0.007354   0.050300    -0.628147   0.000000   )
+ (  0.345031   0.077158    -0.597612  -0.133641    -0.000000  -0.000000   )
+ ( -0.345031  -0.077158     0.597612   0.133641    -0.000000   0.000000   )
+     freq (    5) =       9.026198 [THz] =     301.081543 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000    -0.084605   0.030910   )
+ ( -0.085397   0.575350    -0.049304   0.332178    -0.211778  -0.000000   )
+ (  0.085397  -0.575350     0.049304  -0.332178    -0.211778   0.000000   )
+     freq (    6) =      10.746794 [THz] =     358.474469 [cm-1]
+ ( -0.135838  -0.181463    -0.078426  -0.104767     0.000000  -0.000000   )
+ (  0.061389   0.469240     0.035443   0.270916     0.408827   0.000000   )
+ (  0.061389   0.469240     0.035443   0.270916    -0.408827   0.000000   )
+     freq (    7) =      11.095178 [THz] =     370.095310 [cm-1]
+ (  0.045281  -0.213150    -0.078429   0.369187     0.000000   0.000000   )
+ ( -0.130272   0.290323     0.225638  -0.502854    -0.000000   0.000000   )
+ ( -0.130272   0.290323     0.225638  -0.502854     0.000000   0.000000   )
+     freq (    8) =      11.851832 [THz] =     395.334556 [cm-1]
+ ( -0.129951  -0.191388    -0.075027  -0.110498    -0.000000   0.000000   )
+ (  0.038484   0.235275     0.022219   0.135836    -0.623331   0.000000   )
+ (  0.038484   0.235275     0.022219   0.135836     0.623331   0.000000   )
+     freq (    9) =      12.926074 [THz] =     431.167426 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.417715  -0.151507   )
+ (  0.013514  -0.092276     0.007802  -0.053276    -0.624246   0.000000   )
+ ( -0.013514   0.092276    -0.007802   0.053276    -0.624246   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2000      0.1155      0.0000
  **************************************************************************
-     freq (    1) =       1.824383 [THz] =      60.854855 [cm-1]
- ( -0.000000   0.000000     0.000000   0.000000    -0.501173   0.206349   )
- (  0.047503  -0.260968     0.027426  -0.150670    -0.509223   0.000000   )
- ( -0.047503   0.260968    -0.027426   0.150670    -0.509223   0.000000   )
-     freq (    2) =       2.748310 [THz] =      91.673754 [cm-1]
- (  0.100718   0.262892    -0.174449  -0.455343    -0.000000  -0.000000   )
- (  0.039320   0.289527    -0.068104  -0.501475     0.000000  -0.000000   )
- (  0.039320   0.289527    -0.068104  -0.501475    -0.000000   0.000000   )
-     freq (    3) =       4.392822 [THz] =     146.528781 [cm-1]
- (  0.291645   0.441864     0.168381   0.255110     0.000000   0.000000   )
- (  0.011424   0.461238     0.006596   0.266296    -0.171185   0.000000   )
- (  0.011424   0.461238     0.006596   0.266296     0.171185   0.000000   )
-     freq (    4) =       8.536298 [THz] =     284.740259 [cm-1]
- (  0.000000  -0.000000    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.336506  -0.108461     0.582845   0.187860     0.000000  -0.000000   )
- (  0.336506   0.108461    -0.582845  -0.187860     0.000000   0.000000   )
-     freq (    5) =       9.148562 [THz] =     305.163167 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000    -0.093413   0.038233   )
- ( -0.103173   0.564096    -0.059567   0.325681    -0.237574  -0.000000   )
- (  0.103173  -0.564096     0.059567  -0.325681    -0.237574   0.000000   )
-     freq (    6) =      10.661426 [THz] =     355.626889 [cm-1]
- (  0.152652   0.166983     0.088134   0.096407    -0.000000  -0.000000   )
- ( -0.072881  -0.487002    -0.042078  -0.281171    -0.377579  -0.000000   )
- ( -0.072881  -0.487002    -0.042078  -0.281171     0.377579   0.000000   )
-     freq (    7) =      11.030846 [THz] =     367.949409 [cm-1]
- (  0.042479   0.216077    -0.073575  -0.374257     0.000000   0.000000   )
- (  0.011669  -0.317202    -0.020212   0.549409     0.000000   0.000000   )
- (  0.011669  -0.317202    -0.020212   0.549409    -0.000000   0.000000   )
-     freq (    8) =      11.951691 [THz] =     398.665502 [cm-1]
- ( -0.141396  -0.176147    -0.081635  -0.101698    -0.000000   0.000000   )
- (  0.041165   0.207772     0.023767   0.119957    -0.637313   0.000000   )
- (  0.041165   0.207772     0.023767   0.119957     0.637313   0.000000   )
-     freq (    9) =      12.801151 [THz] =     427.000423 [cm-1]
- ( -0.000000  -0.000000    -0.000000   0.000000     0.405309  -0.166761   )
- (  0.019436  -0.105376     0.011221  -0.060839    -0.623417   0.000000   )
- ( -0.019436   0.105376    -0.011221   0.060839    -0.623417   0.000000   )
+     freq (    1) =       1.580761 [THz] =      52.728496 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000    -0.496253   0.204262   )
+ (  0.046182  -0.253551     0.026663  -0.146388    -0.517150  -0.000000   )
+ ( -0.046182   0.253551    -0.026663   0.146388    -0.517150   0.000000   )
+     freq (    2) =       2.839092 [THz] =      94.701913 [cm-1]
+ (  0.111656   0.259650    -0.193394  -0.449727     0.000000  -0.000000   )
+ (  0.050866   0.287176    -0.088102  -0.497404     0.000000  -0.000000   )
+ (  0.050866   0.287176    -0.088102  -0.497404    -0.000000   0.000000   )
+     freq (    3) =       4.429311 [THz] =     147.745918 [cm-1]
+ ( -0.292578  -0.442963    -0.168920  -0.255745     0.000000   0.000000   )
+ ( -0.011385  -0.458672    -0.006573  -0.264814     0.177319   0.000000   )
+ ( -0.011385  -0.458672    -0.006573  -0.264814    -0.177319   0.000000   )
+     freq (    4) =       8.585091 [THz] =     286.367800 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.333837  -0.116416     0.578223   0.201638     0.000000   0.000000   )
+ (  0.333837   0.116416    -0.578223  -0.201638     0.000000   0.000000   )
+     freq (    5) =       9.167224 [THz] =     305.785679 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000     0.084374  -0.034507   )
+ (  0.103232  -0.564088     0.059601  -0.325676     0.239534  -0.000000   )
+ ( -0.103232   0.564088    -0.059601   0.325676     0.239534   0.000000   )
+     freq (    6) =      10.642428 [THz] =     354.993201 [cm-1]
+ (  0.140944   0.152190     0.081374   0.087867     0.000000   0.000000   )
+ ( -0.070105  -0.471566    -0.040475  -0.272259    -0.410199   0.000000   )
+ ( -0.070105  -0.471566    -0.040475  -0.272259     0.410199   0.000000   )
+     freq (    7) =      11.056962 [THz] =     368.820540 [cm-1]
+ (  0.049376   0.213552    -0.085522  -0.369884    -0.000000  -0.000000   )
+ (  0.001143  -0.317769    -0.001979   0.550393     0.000000  -0.000000   )
+ (  0.001143  -0.317769    -0.001979   0.550393    -0.000000   0.000000   )
+     freq (    8) =      11.861682 [THz] =     395.663135 [cm-1]
+ ( -0.152428  -0.188669    -0.088004  -0.108928    -0.000000   0.000000   )
+ (  0.046076   0.237515     0.026602   0.137129    -0.618653  -0.000000   )
+ (  0.046076   0.237515     0.026602   0.137129     0.618653   0.000000   )
+     freq (    9) =      12.729956 [THz] =     424.625636 [cm-1]
+ (  0.000000  -0.000000     0.000000   0.000000     0.413649  -0.170143   )
+ (  0.020682  -0.112123     0.011941  -0.064734    -0.618580  -0.000000   )
+ ( -0.020682   0.112123    -0.011941   0.064734    -0.618580   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2250      0.1299      0.0000
  **************************************************************************
-     freq (    1) =       2.198922 [THz] =      73.348138 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000     0.490656  -0.225129   )
- ( -0.060865   0.276764    -0.035140   0.159790     0.497209  -0.000000   )
- (  0.060865  -0.276764     0.035140  -0.159790     0.497209   0.000000   )
-     freq (    2) =       3.033636 [THz] =     101.191204 [cm-1]
- ( -0.214063  -0.180766     0.370767   0.313096     0.000000   0.000000   )
- ( -0.171399  -0.237430     0.296871   0.411240    -0.000000   0.000000   )
- ( -0.171399  -0.237430     0.296871   0.411240     0.000000   0.000000   )
-     freq (    3) =       4.825501 [THz] =     160.961404 [cm-1]
- (  0.327946   0.426956     0.189340   0.246503    -0.000000   0.000000   )
- (  0.009574   0.446618     0.005528   0.257855    -0.201730  -0.000000   )
- (  0.009574   0.446618     0.005528   0.257855     0.201730   0.000000   )
-     freq (    4) =       8.584177 [THz] =     286.337320 [cm-1]
- ( -0.000000   0.000000    -0.000000  -0.000000     0.000000   0.000000   )
- (  0.324178   0.141098    -0.561493  -0.244389    -0.000000  -0.000000   )
- ( -0.324178  -0.141098     0.561493   0.244389    -0.000000   0.000000   )
-     freq (    5) =       9.292419 [THz] =     309.961728 [cm-1]
- ( -0.000000   0.000000    -0.000000   0.000000    -0.091878   0.041155   )
- ( -0.123098   0.550692    -0.071071   0.317942    -0.265292  -0.000000   )
- (  0.123098  -0.550692     0.071071  -0.317942    -0.265292   0.000000   )
-     freq (    6) =      10.564399 [THz] =     352.390429 [cm-1]
- (  0.154883   0.136202     0.089422   0.078636    -0.000000   0.000000   )
- ( -0.082404  -0.490638    -0.047576  -0.283270    -0.376322  -0.000000   )
- ( -0.082404  -0.490638    -0.047576  -0.283270     0.376322   0.000000   )
-     freq (    7) =      10.988070 [THz] =     366.522577 [cm-1]
- ( -0.097375  -0.198904     0.168659   0.344511     0.000000  -0.000000   )
- (  0.066388   0.309952    -0.114987  -0.536853    -0.000000  -0.000000   )
- (  0.066388   0.309952    -0.114987  -0.536853     0.000000   0.000000   )
-     freq (    8) =      11.955242 [THz] =     398.783936 [cm-1]
- ( -0.162634  -0.171639    -0.093897  -0.099096    -0.000000   0.000000   )
- (  0.048511   0.208365     0.028008   0.120300    -0.633799   0.000000   )
- (  0.048511   0.208365     0.028008   0.120300     0.633799   0.000000   )
-     freq (    9) =      12.592289 [THz] =     420.033548 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.400509   0.183181   )
- ( -0.028903   0.126135    -0.016687   0.072824     0.617002  -0.000000   )
- (  0.028903  -0.126135     0.016687  -0.072824     0.617002   0.000000   )
+     freq (    1) =       1.992380 [THz] =      66.458651 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000     0.486012  -0.222944   )
+ ( -0.059168   0.268893    -0.034160   0.155245     0.505937   0.000000   )
+ (  0.059168  -0.268893     0.034160  -0.155245     0.505937   0.000000   )
+     freq (    2) =       3.112243 [THz] =     103.813255 [cm-1]
+ (  0.235641   0.153556    -0.408143  -0.265968     0.000000   0.000000   )
+ (  0.199046   0.214074    -0.344758  -0.370786     0.000000   0.000000   )
+ (  0.199046   0.214074    -0.344758  -0.370786    -0.000000   0.000000   )
+     freq (    3) =       4.850123 [THz] =     161.782692 [cm-1]
+ ( -0.328736  -0.427634    -0.189796  -0.246895     0.000000  -0.000000   )
+ ( -0.009507  -0.443481    -0.005489  -0.256044     0.209014   0.000000   )
+ ( -0.009507  -0.443481    -0.005489  -0.256044    -0.209014   0.000000   )
+     freq (    4) =       8.631832 [THz] =     287.926908 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.327391  -0.133474     0.567057   0.231184     0.000000   0.000000   )
+ (  0.327391   0.133474    -0.567057  -0.231184     0.000000   0.000000   )
+     freq (    5) =       9.302675 [THz] =     310.303829 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000     0.081474  -0.036406   )
+ (  0.123073  -0.550401     0.071056  -0.317774     0.268142  -0.000000   )
+ ( -0.123073   0.550401    -0.071056   0.317774     0.268142   0.000000   )
+     freq (    6) =      10.545197 [THz] =     351.749913 [cm-1]
+ (  0.142580   0.122957     0.082318   0.070989    -0.000000   0.000000   )
+ ( -0.079554  -0.477104    -0.045930  -0.275456    -0.405495   0.000000   )
+ ( -0.079554  -0.477104    -0.045930  -0.275456     0.405495   0.000000   )
+     freq (    7) =      11.013730 [THz] =     367.378479 [cm-1]
+ (  0.104448   0.194147    -0.180910  -0.336273     0.000000   0.000000   )
+ ( -0.078309  -0.307517     0.135635   0.532634     0.000000  -0.000000   )
+ ( -0.078309  -0.307517     0.135635   0.532634    -0.000000   0.000000   )
+     freq (    8) =      11.867278 [THz] =     395.849785 [cm-1]
+ ( -0.173630  -0.181948    -0.100245  -0.105048    -0.000000   0.000000   )
+ (  0.053761   0.236044     0.031039   0.136280    -0.616189  -0.000000   )
+ (  0.053761   0.236044     0.031039   0.136280     0.616189   0.000000   )
+     freq (    9) =      12.523748 [THz] =     417.747283 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000    -0.409103   0.187078   )
+ ( -0.030798   0.134560    -0.017781   0.077688     0.611074   0.000000   )
+ (  0.030798  -0.134560     0.017781  -0.077688     0.611074   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2500      0.1443      0.0000
  **************************************************************************
-     freq (    1) =       2.578031 [THz] =      85.993857 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000     0.481923  -0.242198   )
- ( -0.076566   0.289482    -0.044205   0.167133     0.484764   0.000000   )
- (  0.076566  -0.289482     0.044205  -0.167133     0.484764   0.000000   )
-     freq (    2) =       3.298425 [THz] =     110.023627 [cm-1]
- (  0.276358   0.037736    -0.478667  -0.065361     0.000000  -0.000000   )
- (  0.271665   0.110902    -0.470537  -0.192089     0.000000  -0.000000   )
- (  0.271665   0.110902    -0.470537  -0.192089    -0.000000   0.000000   )
-     freq (    3) =       5.219570 [THz] =     174.106115 [cm-1]
- (  0.364917   0.409495     0.210685   0.236422    -0.000000   0.000000   )
- (  0.007167   0.427899     0.004138   0.247047    -0.235021  -0.000000   )
- (  0.007167   0.427899     0.004138   0.247047     0.235021   0.000000   )
-     freq (    4) =       8.630959 [THz] =     287.897815 [cm-1]
- (  0.000000  -0.000000    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.328647  -0.130350     0.569234   0.225772     0.000000   0.000000   )
- (  0.328647   0.130350    -0.569234  -0.225772     0.000000   0.000000   )
-     freq (    5) =       9.426473 [THz] =     314.433296 [cm-1]
- (  0.000000  -0.000000    -0.000000   0.000000    -0.087459   0.041886   )
- ( -0.145148   0.534183    -0.083801   0.308411    -0.294515   0.000000   )
- (  0.145148  -0.534183     0.083801  -0.308411    -0.294515   0.000000   )
-     freq (    6) =      10.477520 [THz] =     349.492432 [cm-1]
- (  0.153161   0.105493     0.088427   0.060906    -0.000000   0.000000   )
- ( -0.093006  -0.496896    -0.053697  -0.286883    -0.369054   0.000000   )
- ( -0.093006  -0.496896    -0.053697  -0.286883     0.369054   0.000000   )
-     freq (    7) =      10.941388 [THz] =     364.965427 [cm-1]
- ( -0.141304  -0.172030     0.244745   0.297965    -0.000000  -0.000000   )
- (  0.133629   0.286989    -0.231453  -0.497079    -0.000000   0.000000   )
- (  0.133629   0.286989    -0.231453  -0.497079     0.000000   0.000000   )
-     freq (    8) =      11.955207 [THz] =     398.782778 [cm-1]
- (  0.182412   0.163539     0.105315   0.094419     0.000000  -0.000000   )
- ( -0.055949  -0.205549    -0.032302  -0.118674     0.632044   0.000000   )
- ( -0.055949  -0.205549    -0.032302  -0.118674    -0.632044   0.000000   )
-     freq (    9) =      12.375761 [THz] =     412.810936 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.395835   0.197567   )
- ( -0.042198   0.149898    -0.024363   0.086544     0.608118  -0.000000   )
- (  0.042198  -0.149898     0.024363  -0.086544     0.608118   0.000000   )
+     freq (    1) =       2.413056 [THz] =      80.490877 [cm-1]
+ (  0.000000   0.000000     0.000000   0.000000    -0.477536   0.239963   )
+ (  0.074487  -0.281569     0.043005  -0.162564    -0.494047  -0.000000   )
+ ( -0.074487   0.281569    -0.043005   0.162564    -0.494047   0.000000   )
+     freq (    2) =       3.367798 [THz] =     112.337665 [cm-1]
+ (  0.279915   0.006037    -0.484826  -0.010457    -0.000000   0.000000   )
+ (  0.282043   0.079103    -0.488513  -0.137011     0.000000   0.000000   )
+ (  0.282043   0.079103    -0.488513  -0.137011    -0.000000   0.000000   )
+     freq (    3) =       5.233525 [THz] =     174.571616 [cm-1]
+ ( -0.365398  -0.409643    -0.210962  -0.236507    -0.000000   0.000000   )
+ ( -0.007055  -0.424050    -0.004073  -0.244826     0.243503  -0.000000   )
+ ( -0.007055  -0.424050    -0.004073  -0.244826    -0.243503   0.000000   )
+     freq (    4) =       8.677609 [THz] =     289.453879 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.333830  -0.116437     0.578210   0.201675     0.000000   0.000000   )
+ (  0.333830   0.116437    -0.578210  -0.201675     0.000000   0.000000   )
+     freq (    5) =       9.428897 [THz] =     314.514160 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000     0.075818  -0.036093   )
+ (  0.144917  -0.533376     0.083668  -0.307945     0.298586  -0.000000   )
+ ( -0.144917   0.533376    -0.083668   0.307945     0.298586   0.000000   )
+     freq (    6) =      10.459745 [THz] =     348.899537 [cm-1]
+ (  0.140382   0.093718     0.081049   0.054108    -0.000000   0.000000   )
+ ( -0.090137  -0.485172    -0.052040  -0.280114    -0.395370   0.000000   )
+ ( -0.090137  -0.485172    -0.052040  -0.280114     0.395370   0.000000   )
+     freq (    7) =      10.966658 [THz] =     365.808350 [cm-1]
+ (  0.145131   0.167519    -0.251374  -0.290151     0.000000  -0.000000   )
+ ( -0.141274  -0.283688     0.244693   0.491362     0.000000   0.000000   )
+ ( -0.141274  -0.283688     0.244693   0.491362    -0.000000   0.000000   )
+     freq (    8) =      11.868405 [THz] =     395.887361 [cm-1]
+ ( -0.193275  -0.171910    -0.111587  -0.099252    -0.000000   0.000000   )
+ (  0.061560   0.231447     0.035542   0.133626    -0.615563  -0.000000   )
+ (  0.061560   0.231447     0.035542   0.133626     0.615563   0.000000   )
+     freq (    9) =      12.311035 [THz] =     410.651909 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000    -0.404468   0.201863   )
+ ( -0.045004   0.160172    -0.025983   0.092475     0.600767   0.000000   )
+ (  0.045004  -0.160172     0.025983  -0.092475     0.600767   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2750      0.1588      0.0000
  **************************************************************************
-     freq (    1) =       2.954285 [THz] =      98.544335 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000    -0.475561   0.257307   )
- (  0.095049  -0.299208     0.054876  -0.172748    -0.471598  -0.000000   )
- ( -0.095049   0.299208    -0.054876   0.172748    -0.471598   0.000000   )
-     freq (    2) =       3.540677 [THz] =     118.104269 [cm-1]
- (  0.277420  -0.014776    -0.480505   0.025592     0.000000  -0.000000   )
- (  0.288105   0.058355    -0.499013  -0.101074     0.000000  -0.000000   )
- (  0.288105   0.058355    -0.499013  -0.101074    -0.000000   0.000000   )
-     freq (    3) =       5.572022 [THz] =     185.862649 [cm-1]
- ( -0.402390  -0.388744    -0.232320  -0.224441    -0.000000   0.000000   )
- ( -0.004300  -0.404296    -0.002483  -0.233420     0.270818   0.000000   )
- ( -0.004300  -0.404296    -0.002483  -0.233420    -0.270818   0.000000   )
-     freq (    4) =       8.675803 [THz] =     289.393632 [cm-1]
+     freq (    1) =       2.828085 [THz] =      94.334759 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.471341  -0.255012   )
+ ( -0.092584   0.291505    -0.053453   0.168301     0.481325   0.000000   )
+ (  0.092584  -0.291505     0.053453  -0.168301     0.481325   0.000000   )
+     freq (    2) =       3.604008 [THz] =     120.216763 [cm-1]
+ (  0.276638  -0.035206    -0.479151   0.060979    -0.000000  -0.000000   )
+ (  0.291111   0.037023    -0.504218  -0.064125     0.000000  -0.000000   )
+ (  0.291111   0.037023    -0.504218  -0.064125    -0.000000   0.000000   )
+     freq (    3) =       5.576447 [THz] =     186.010242 [cm-1]
+ (  0.402339   0.388257     0.232290   0.224160     0.000000  -0.000000   )
+ (  0.004122   0.399581     0.002380   0.230698    -0.280495  -0.000000   )
+ (  0.004122   0.399581     0.002380   0.230698     0.280495   0.000000   )
+     freq (    4) =       8.721817 [THz] =     290.928485 [cm-1]
  (  0.000000  -0.000000     0.000000  -0.000000     0.000000   0.000000   )
- (  0.347417   0.065584    -0.601744  -0.113594    -0.000000   0.000000   )
- ( -0.347417  -0.065584     0.601744   0.113594    -0.000000   0.000000   )
-     freq (    5) =       9.546715 [THz] =     318.444129 [cm-1]
- (  0.000000  -0.000000     0.000000   0.000000     0.080060  -0.039915   )
- (  0.169137  -0.513336     0.097651  -0.296375     0.326350   0.000000   )
- ( -0.169137   0.513336    -0.097651   0.296375     0.326350   0.000000   )
-     freq (    6) =      10.404663 [THz] =     347.062213 [cm-1]
- (  0.147211   0.075135     0.084992   0.043379    -0.000000   0.000000   )
- ( -0.105255  -0.505086    -0.060769  -0.291611    -0.356186   0.000000   )
- ( -0.105255  -0.505086    -0.060769  -0.291611     0.356186   0.000000   )
-     freq (    7) =      10.892156 [THz] =     363.323213 [cm-1]
- (  0.186386   0.123622    -0.322830  -0.214119     0.000000   0.000000   )
- ( -0.211366  -0.235188     0.366097   0.407357     0.000000  -0.000000   )
- ( -0.211366  -0.235188     0.366097   0.407357    -0.000000   0.000000   )
-     freq (    8) =      11.951410 [THz] =     398.656118 [cm-1]
- ( -0.200444  -0.152448    -0.115726  -0.088016    -0.000000   0.000000   )
- (  0.063464   0.199630     0.036641   0.115257    -0.631834  -0.000000   )
- (  0.063464   0.199630     0.036641   0.115257     0.631834   0.000000   )
-     freq (    9) =      12.157697 [THz] =     405.537132 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.391643   0.209346   )
- ( -0.060820   0.177111    -0.035115   0.102255     0.595515   0.000000   )
- (  0.060820  -0.177111     0.035115  -0.102255     0.595515   0.000000   )
+ (  0.349533   0.053168    -0.605409  -0.092090    -0.000000   0.000000   )
+ ( -0.349533  -0.053168     0.605409   0.092090    -0.000000   0.000000   )
+     freq (    5) =       9.541241 [THz] =     318.261531 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000     0.067070  -0.032972   )
+ (  0.168529  -0.511686     0.097300  -0.295422     0.332025   0.000000   )
+ ( -0.168529   0.511686    -0.097300   0.295422     0.332025   0.000000   )
+     freq (    6) =      10.390080 [THz] =     346.575765 [cm-1]
+ (  0.134034   0.064737     0.077384   0.037376     0.000000   0.000000   )
+ ( -0.102423  -0.495052    -0.059134  -0.285818    -0.380097  -0.000000   )
+ ( -0.102423  -0.495052    -0.059134  -0.285818     0.380097   0.000000   )
+     freq (    7) =      10.917227 [THz] =     364.159505 [cm-1]
+ (  0.186495   0.121668    -0.323019  -0.210734    -0.000000  -0.000000   )
+ ( -0.213371  -0.233840     0.369570   0.405022     0.000000  -0.000000   )
+ ( -0.213371  -0.233840     0.369570   0.405022    -0.000000   0.000000   )
+     freq (    8) =      11.865037 [THz] =     395.775026 [cm-1]
+ ( -0.211109  -0.159119    -0.121884  -0.091868     0.000000  -0.000000   )
+ (  0.069493   0.223997     0.040122   0.129325    -0.616499  -0.000000   )
+ (  0.069493   0.223997     0.040122   0.129325     0.616499   0.000000   )
+     freq (    9) =      12.097202 [THz] =     403.519222 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000    -0.400201   0.213904   )
+ ( -0.064947   0.189527    -0.037497   0.109423     0.586110   0.000000   )
+ (  0.064947  -0.189527     0.037497  -0.109423     0.586110   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3000      0.1732      0.0000
  **************************************************************************
-     freq (    1) =       3.320640 [THz] =     110.764634 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000    -0.472278   0.269957   )
- (  0.116894  -0.305783     0.067489  -0.176544    -0.457327  -0.000000   )
- ( -0.116894   0.305783    -0.067489   0.176544    -0.457327   0.000000   )
-     freq (    2) =       3.758756 [THz] =     125.378598 [cm-1]
- (  0.268169   0.068903    -0.464483  -0.119344    -0.000000  -0.000000   )
- (  0.258516   0.140848    -0.447763  -0.243956     0.000000  -0.000000   )
- (  0.258516   0.140848    -0.447763  -0.243956    -0.000000   0.000000   )
-     freq (    3) =       5.880505 [THz] =     196.152531 [cm-1]
- ( -0.439796  -0.363854    -0.253916  -0.210071    -0.000000   0.000000   )
- ( -0.001045  -0.375153    -0.000603  -0.216594     0.308446   0.000000   )
- ( -0.001045  -0.375153    -0.000603  -0.216594    -0.308446   0.000000   )
-     freq (    4) =       8.718068 [THz] =     290.803444 [cm-1]
- (  0.000000  -0.000000     0.000000  -0.000000     0.000000  -0.000000   )
- (  0.350876  -0.043426    -0.607736   0.075216    -0.000000   0.000000   )
- ( -0.350876   0.043426     0.607736  -0.075216    -0.000000   0.000000   )
-     freq (    5) =       9.648667 [THz] =     321.844876 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000    -0.069454   0.034775   )
- ( -0.194499   0.486461    -0.112294   0.280859    -0.361963  -0.000000   )
- (  0.194499  -0.486461     0.112294  -0.280859    -0.361963   0.000000   )
-     freq (    6) =      10.348773 [THz] =     345.197895 [cm-1]
- (  0.136873   0.045664     0.079024   0.026364     0.000000  -0.000000   )
- ( -0.119941  -0.514348    -0.069248  -0.296959    -0.337936  -0.000000   )
- ( -0.119941  -0.514348    -0.069248  -0.296959     0.337936   0.000000   )
-     freq (    7) =      10.842061 [THz] =     361.652225 [cm-1]
- ( -0.224524  -0.001055     0.388887   0.001827     0.000000  -0.000000   )
- (  0.305919   0.078787    -0.529867  -0.136464    -0.000000   0.000000   )
- (  0.305919   0.078787    -0.529867  -0.136464     0.000000   0.000000   )
-     freq (    8) =      11.943955 [THz] =     398.407453 [cm-1]
- (  0.216494   0.138917     0.124993   0.080204     0.000000  -0.000000   )
- ( -0.071021  -0.190715    -0.041004  -0.110109     0.632982  -0.000000   )
- ( -0.071021  -0.190715    -0.041004  -0.110109    -0.632982   0.000000   )
-     freq (    9) =      11.945806 [THz] =     398.469186 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.388314   0.217706   )
- ( -0.086812   0.207797    -0.050121   0.119972     0.577310  -0.000000   )
- (  0.086812  -0.207797     0.050121  -0.119972     0.577310   0.000000   )
+     freq (    1) =       3.225964 [THz] =     107.606563 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000    -0.468123   0.267558   )
+ (  0.114015  -0.298368     0.065826  -0.172263    -0.467553  -0.000000   )
+ ( -0.114015   0.298368    -0.065826   0.172263    -0.467553   0.000000   )
+     freq (    2) =       3.818523 [THz] =     127.372231 [cm-1]
+ ( -0.271340  -0.060299     0.469975   0.104441    -0.000000   0.000000   )
+ ( -0.262540  -0.132067     0.454733   0.228747    -0.000000  -0.000000   )
+ ( -0.262540  -0.132067     0.454733   0.228747     0.000000   0.000000   )
+     freq (    3) =       5.876045 [THz] =     196.003755 [cm-1]
+ (  0.438911   0.362636     0.253405   0.209368    -0.000000  -0.000000   )
+ (  0.000779   0.369473     0.000450   0.213316    -0.319197  -0.000000   )
+ (  0.000779   0.369473     0.000450   0.213316     0.319197   0.000000   )
+     freq (    4) =       8.763809 [THz] =     292.329218 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.350448  -0.046756    -0.606994   0.080983    -0.000000   0.000000   )
+ ( -0.350448   0.046756     0.606994  -0.080983    -0.000000   0.000000   )
+     freq (    5) =       9.633756 [THz] =     321.347524 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000    -0.054740   0.026476   )
+ ( -0.193243   0.483544    -0.111569   0.279174    -0.369606  -0.000000   )
+ (  0.193243  -0.483544     0.111569  -0.279174    -0.369606   0.000000   )
+     freq (    6) =      10.339104 [THz] =     344.875374 [cm-1]
+ (  0.123393   0.036588     0.071241   0.021124     0.000000  -0.000000   )
+ ( -0.117222  -0.505868    -0.067678  -0.292063    -0.359767  -0.000000   )
+ ( -0.117222  -0.505868    -0.067678  -0.292063     0.359767   0.000000   )
+     freq (    7) =      10.867131 [THz] =     362.488477 [cm-1]
+ ( -0.223490  -0.003613     0.387096   0.006258    -0.000000  -0.000000   )
+ (  0.305338   0.082393    -0.528860  -0.142708    -0.000000   0.000000   )
+ (  0.305338   0.082393    -0.528860  -0.142708     0.000000   0.000000   )
+     freq (    8) =      11.857376 [THz] =     395.519479 [cm-1]
+ ( -0.226910  -0.144093    -0.131007  -0.083192    -0.000000   0.000000   )
+ (  0.077549   0.213704     0.044773   0.123382    -0.618806   0.000000   )
+ (  0.077549   0.213704     0.044773   0.123382     0.618806   0.000000   )
+     freq (    9) =      11.890123 [THz] =     396.611810 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.396675  -0.222310   )
+ (  0.092847  -0.222652     0.053606  -0.128548    -0.564819   0.000000   )
+ ( -0.092847   0.222652    -0.053606   0.128548    -0.564819   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3250      0.1876      0.0000
  **************************************************************************
-     freq (    1) =       3.670304 [THz] =     122.428150 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000    -0.472947   0.279246   )
- (  0.142842  -0.308663     0.082470  -0.178206    -0.441516   0.000000   )
- ( -0.142842   0.308663    -0.082470   0.178206    -0.441516   0.000000   )
-     freq (    2) =       3.951551 [THz] =     131.809567 [cm-1]
- (  0.161340   0.224101    -0.279449  -0.388154     0.000000  -0.000000   )
- (  0.111859   0.272693    -0.193746  -0.472319     0.000000  -0.000000   )
- (  0.111859   0.272693    -0.193746  -0.472319    -0.000000   0.000000   )
-     freq (    3) =       6.143711 [THz] =     204.932141 [cm-1]
- ( -0.476132  -0.334026    -0.274895  -0.192850     0.000000  -0.000000   )
- (  0.002543  -0.340155     0.001468  -0.196389     0.346699  -0.000000   )
- (  0.002543  -0.340155     0.001468  -0.196389    -0.346699   0.000000   )
-     freq (    4) =       8.757225 [THz] =     292.109600 [cm-1]
- (  0.000000  -0.000000    -0.000000   0.000000    -0.000000  -0.000000   )
- (  0.323707  -0.142174    -0.560678   0.246253    -0.000000   0.000000   )
- ( -0.323707   0.142174     0.560678  -0.246253    -0.000000   0.000000   )
-     freq (    5) =       9.727137 [THz] =     324.462379 [cm-1]
- ( -0.000000  -0.000000    -0.000000   0.000000     0.055396  -0.026232   )
- (  0.220073  -0.451489     0.127059  -0.260667     0.402189   0.000000   )
- ( -0.220073   0.451489    -0.127059   0.260667     0.402189   0.000000   )
-     freq (    6) =      10.311405 [THz] =     343.951439 [cm-1]
- (  0.122199   0.017859     0.070551   0.010311    -0.000000   0.000000   )
- ( -0.138202  -0.523547    -0.079791  -0.302270    -0.314479  -0.000000   )
- ( -0.138202  -0.523547    -0.079791  -0.302270     0.314479   0.000000   )
-     freq (    7) =      10.792948 [THz] =     360.013992 [cm-1]
- ( -0.132414   0.182184     0.229347  -0.315551    -0.000000   0.000000   )
- (  0.239877  -0.205176    -0.415479   0.355374    -0.000000   0.000000   )
- (  0.239877  -0.205176    -0.415479   0.355374     0.000000   0.000000   )
-     freq (    8) =      11.749375 [THz] =     391.916974 [cm-1]
- ( -0.000000   0.000000    -0.000000   0.000000    -0.386140   0.221448   )
- ( -0.122659   0.240739    -0.070818   0.138991     0.550994   0.000000   )
- (  0.122659  -0.240739     0.070818  -0.138991     0.550994   0.000000   )
-     freq (    9) =      11.933235 [THz] =     398.049859 [cm-1]
- ( -0.230381  -0.123477    -0.133011  -0.071289     0.000000  -0.000000   )
- (  0.078539   0.178738     0.045345   0.103194    -0.635320  -0.000000   )
- (  0.078539   0.178738     0.045345   0.103194     0.635320   0.000000   )
+     freq (    1) =       3.598707 [THz] =     120.039946 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.468781  -0.276713   )
+ ( -0.139479   0.301510    -0.080528   0.174077     0.452424   0.000000   )
+ (  0.139479  -0.301510     0.080528  -0.174077     0.452424   0.000000   )
+     freq (    2) =       4.009180 [THz] =     133.731846 [cm-1]
+ (  0.160540   0.226047    -0.278063  -0.391525     0.000000   0.000000   )
+ (  0.109899   0.272923    -0.190351  -0.472716     0.000000   0.000000   )
+ (  0.109899   0.272923    -0.190351  -0.472716    -0.000000   0.000000   )
+     freq (    3) =       6.130560 [THz] =     204.493482 [cm-1]
+ (  0.474032   0.332026     0.273682   0.191695     0.000000  -0.000000   )
+ ( -0.002909   0.333565    -0.001679   0.192584    -0.358240  -0.000000   )
+ ( -0.002909   0.333565    -0.001679   0.192584     0.358240   0.000000   )
+     freq (    4) =       8.802911 [THz] =     293.633510 [cm-1]
+ (  0.000000   0.000000     0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.325381  -0.138302    -0.563576   0.239546    -0.000000  -0.000000   )
+ ( -0.325381   0.138302     0.563576  -0.239546    -0.000000   0.000000   )
+     freq (    5) =       9.699585 [THz] =     323.543323 [cm-1]
+ (  0.000000  -0.000000     0.000000   0.000000    -0.038472   0.016404   )
+ ( -0.217717   0.446861    -0.125699   0.257995    -0.411920   0.000000   )
+ (  0.217717  -0.446861     0.125699  -0.257995    -0.411920   0.000000   )
+     freq (    6) =      10.308094 [THz] =     343.840995 [cm-1]
+ (  0.108586   0.010107     0.062692   0.005835    -0.000000   0.000000   )
+ ( -0.135702  -0.516474    -0.078348  -0.298186    -0.334451   0.000000   )
+ ( -0.135702  -0.516474    -0.078348  -0.298186     0.334451   0.000000   )
+     freq (    7) =      10.818152 [THz] =     360.854704 [cm-1]
+ (  0.129659  -0.182876    -0.224575   0.316750    -0.000000   0.000000   )
+ ( -0.237731   0.208222     0.411762  -0.360652     0.000000  -0.000000   )
+ ( -0.237731   0.208222     0.411762  -0.360652    -0.000000   0.000000   )
+     freq (    8) =      11.700067 [THz] =     390.272232 [cm-1]
+ (  0.000000   0.000000     0.000000   0.000000     0.393980  -0.225723   )
+ (  0.131248  -0.257938     0.075776  -0.148920    -0.534076  -0.000000   )
+ ( -0.131248   0.257938    -0.075776   0.148920    -0.534076   0.000000   )
+     freq (    9) =      11.845882 [THz] =     395.136098 [cm-1]
+ ( -0.240503  -0.127341    -0.138854  -0.073520     0.000000  -0.000000   )
+ (  0.085659   0.200378     0.049456   0.115688    -0.622342  -0.000000   )
+ (  0.085659   0.200378     0.049456   0.115688     0.622342   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3500      0.2021      0.0000
  **************************************************************************
-     freq (    1) =       3.996545 [THz] =     133.310387 [cm-1]
- (  0.000000  -0.000000    -0.000000   0.000000    -0.478639   0.283634   )
- (  0.173783  -0.306676     0.100334  -0.177060    -0.423746  -0.000000   )
- ( -0.173783   0.306676    -0.100334   0.177060    -0.423746   0.000000   )
-     freq (    2) =       4.118544 [THz] =     137.379845 [cm-1]
- (  0.055769   0.269879    -0.096595  -0.467444     0.000000   0.000000   )
- ( -0.003412   0.294985     0.005910  -0.510929     0.000000   0.000000   )
- ( -0.003412   0.294985     0.005910  -0.510929    -0.000000   0.000000   )
-     freq (    3) =       6.361771 [THz] =     212.205836 [cm-1]
- ( -0.510061  -0.298735    -0.294484  -0.172475     0.000000   0.000000   )
- (  0.006381  -0.299547     0.003684  -0.172944     0.383890   0.000000   )
- (  0.006381  -0.299547     0.003684  -0.172944    -0.383890   0.000000   )
-     freq (    4) =       8.792773 [THz] =     293.295336 [cm-1]
- (  0.000000  -0.000000    -0.000000   0.000000     0.000000   0.000000   )
- ( -0.289418   0.203070     0.501287  -0.351727     0.000000   0.000000   )
- (  0.289418  -0.203070    -0.501287   0.351727     0.000000   0.000000   )
-     freq (    5) =       9.776768 [THz] =     326.117881 [cm-1]
- ( -0.000000   0.000000    -0.000000   0.000000     0.037972  -0.014713   )
- (  0.243959  -0.406446     0.140850  -0.234662     0.446712  -0.000000   )
- ( -0.243959   0.406446    -0.140850   0.234662     0.446712   0.000000   )
-     freq (    6) =      10.292305 [THz] =     343.314356 [cm-1]
- (  0.103490  -0.007328     0.059750  -0.004231     0.000000  -0.000000   )
- ( -0.161752  -0.531106    -0.093387  -0.306634    -0.286078   0.000000   )
- ( -0.161752  -0.531106    -0.093387  -0.306634     0.286078   0.000000   )
-     freq (    7) =      10.746618 [THz] =     358.468579 [cm-1]
- ( -0.021376   0.224727     0.037024  -0.389239    -0.000000   0.000000   )
- (  0.096290  -0.300414    -0.166778   0.520333    -0.000000  -0.000000   )
- (  0.096290  -0.300414    -0.166778   0.520333     0.000000   0.000000   )
-     freq (    8) =      11.578538 [THz] =     386.218471 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.385172   0.218864   )
- ( -0.170628   0.272114    -0.098512   0.157105     0.514124  -0.000000   )
- (  0.170628  -0.272114     0.098512  -0.157105     0.514124   0.000000   )
-     freq (    9) =      11.919923 [THz] =     397.605837 [cm-1]
- ( -0.241995  -0.106651    -0.139716  -0.061575    -0.000000   0.000000   )
- (  0.085883   0.163514     0.049585   0.094405    -0.638665   0.000000   )
- (  0.085883   0.163514     0.049585   0.094405     0.638665   0.000000   )
+     freq (    1) =       3.941079 [THz] =     131.460230 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.474412   0.281012   )
+ (  0.169821  -0.299779     0.098046  -0.173077    -0.435554  -0.000000   )
+ ( -0.169821   0.299779    -0.098046   0.173077    -0.435554   0.000000   )
+     freq (    2) =       4.174590 [THz] =     139.249319 [cm-1]
+ (  0.055800   0.271054    -0.096648  -0.469480     0.000000   0.000000   )
+ ( -0.003627   0.294440     0.006281  -0.509985     0.000000   0.000000   )
+ ( -0.003627   0.294440     0.006281  -0.509985    -0.000000   0.000000   )
+     freq (    3) =       6.340015 [THz] =     211.480138 [cm-1]
+ (  0.506349   0.296019     0.292341   0.170907     0.000000  -0.000000   )
+ ( -0.006843   0.292327    -0.003951   0.168775    -0.395794   0.000000   )
+ ( -0.006843   0.292327    -0.003951   0.168775     0.395794   0.000000   )
+     freq (    4) =       8.838455 [THz] =     294.819113 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000     0.000000   0.000000   )
+ ( -0.292613   0.198437     0.506821  -0.343704     0.000000  -0.000000   )
+ (  0.292613  -0.198437    -0.506821   0.343704     0.000000   0.000000   )
+     freq (    5) =       9.732462 [THz] =     324.639993 [cm-1]
+ ( -0.000000  -0.000000     0.000000  -0.000000    -0.018599   0.003512   )
+ ( -0.239892   0.399952    -0.138502   0.230912    -0.458048   0.000000   )
+ (  0.239892  -0.399952     0.138502  -0.230912    -0.458048   0.000000   )
+     freq (    6) =      10.296294 [THz] =     343.447384 [cm-1]
+ (  0.090025  -0.013711     0.051976  -0.007916    -0.000000  -0.000000   )
+ ( -0.159610  -0.525277    -0.092151  -0.303269    -0.304330   0.000000   )
+ ( -0.159610  -0.525277    -0.092151  -0.303269     0.304330   0.000000   )
+     freq (    7) =      10.772009 [THz] =     359.315542 [cm-1]
+ ( -0.016382   0.224060     0.028374  -0.388084    -0.000000   0.000000   )
+ (  0.089812  -0.302817    -0.155559   0.524494    -0.000000  -0.000000   )
+ (  0.089812  -0.302817    -0.155559   0.524494     0.000000   0.000000   )
+     freq (    8) =      11.538224 [THz] =     384.873718 [cm-1]
+ (  0.000000  -0.000000     0.000000   0.000000    -0.391822   0.222282   )
+ ( -0.182015   0.290558    -0.105086   0.167754     0.491727  -0.000000   )
+ (  0.182015  -0.290558     0.105086  -0.167754     0.491727   0.000000   )
+     freq (    9) =      11.831301 [THz] =     394.649713 [cm-1]
+ (  0.251784   0.109382     0.145368   0.063152     0.000000   0.000000   )
+ ( -0.093689  -0.183678    -0.054091  -0.106047     0.626956  -0.000000   )
+ ( -0.093689  -0.183678    -0.054091  -0.106047    -0.626956   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3750      0.2165      0.0000
  **************************************************************************
-     freq (    1) =       4.259713 [THz] =     142.088747 [cm-1]
- ( -0.008710  -0.275053     0.015087   0.476406     0.000000   0.000000   )
- (  0.046485  -0.291503    -0.080514   0.504899    -0.000000   0.000000   )
- (  0.046485  -0.291503    -0.080514   0.504899     0.000000   0.000000   )
-     freq (    2) =       4.292468 [THz] =     143.181333 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000    -0.490550   0.280596   )
- (  0.210614  -0.297663     0.121598  -0.171856    -0.403772  -0.000000   )
- ( -0.210614   0.297663    -0.121598   0.171856    -0.403772   0.000000   )
-     freq (    3) =       6.536450 [THz] =     218.032490 [cm-1]
- ( -0.540174  -0.257948    -0.311869  -0.148926    -0.000000   0.000000   )
- (  0.010322  -0.254201     0.005960  -0.146763     0.418111   0.000000   )
- (  0.010322  -0.254201     0.005960  -0.146763    -0.418111   0.000000   )
-     freq (    4) =       8.824185 [THz] =     294.343134 [cm-1]
- (  0.000000  -0.000000     0.000000   0.000000     0.000000  -0.000000   )
- ( -0.256744   0.243069     0.444694  -0.421008     0.000000  -0.000000   )
- (  0.256744  -0.243069    -0.444694   0.421008     0.000000   0.000000   )
-     freq (    5) =       9.794046 [THz] =     326.694201 [cm-1]
- ( -0.000000  -0.000000     0.000000  -0.000000    -0.018172   0.001868   )
- ( -0.263820   0.350578    -0.152317   0.202406    -0.493111   0.000000   )
- (  0.263820  -0.350578     0.152317  -0.202406    -0.493111   0.000000   )
-     freq (    6) =      10.289192 [THz] =     343.210506 [cm-1]
- (  0.081231  -0.028846     0.046899  -0.016654    -0.000000  -0.000000   )
- ( -0.193302  -0.534637    -0.111603  -0.308673    -0.253201   0.000000   )
- ( -0.193302  -0.534637    -0.111603  -0.308673     0.253201   0.000000   )
-     freq (    7) =      10.704669 [THz] =     357.069316 [cm-1]
- (  0.025900   0.224618    -0.044859  -0.389050     0.000000   0.000000   )
- (  0.023626  -0.314452    -0.040921   0.544646    -0.000000  -0.000000   )
- (  0.023626  -0.314452    -0.040921   0.544646     0.000000   0.000000   )
-     freq (    8) =      11.442151 [THz] =     381.669065 [cm-1]
- (  0.000000  -0.000000    -0.000000   0.000000    -0.385257   0.207917   )
- ( -0.231226   0.294258    -0.133499   0.169890     0.466301  -0.000000   )
- (  0.231226  -0.294258     0.133499  -0.169890     0.466301   0.000000   )
-     freq (    9) =      11.904972 [THz] =     397.107115 [cm-1]
- ( -0.251320  -0.088953    -0.145100  -0.051357    -0.000000   0.000000   )
- (  0.092856   0.144796     0.053610   0.083598    -0.642780   0.000000   )
- (  0.092856   0.144796     0.053610   0.083598     0.642780   0.000000   )
+     freq (    1) =       4.249028 [THz] =     141.732306 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.486234   0.278058   )
+ (  0.205921  -0.291158     0.118889  -0.168100    -0.416607   0.000000   )
+ ( -0.205921   0.291158    -0.118889   0.168100    -0.416607   0.000000   )
+     freq (    2) =       4.314303 [THz] =     143.909668 [cm-1]
+ (  0.010078   0.276198    -0.017455  -0.478389    -0.000000   0.000000   )
+ ( -0.044996   0.291173     0.077935  -0.504327     0.000000   0.000000   )
+ ( -0.044996   0.291173     0.077935  -0.504327    -0.000000   0.000000   )
+     freq (    3) =       6.506445 [THz] =     217.031649 [cm-1]
+ (  0.534560   0.254745     0.308628   0.147077     0.000000  -0.000000   )
+ ( -0.010856   0.246857    -0.006268   0.142523    -0.429913   0.000000   )
+ ( -0.010856   0.246857    -0.006268   0.142523     0.429913   0.000000   )
+     freq (    4) =       8.869819 [THz] =     295.865302 [cm-1]
+ ( -0.000000   0.000000    -0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.258503   0.241197     0.447741  -0.417766     0.000000   0.000000   )
+ (  0.258503  -0.241197    -0.447741   0.417766     0.000000   0.000000   )
+     freq (    5) =       9.729764 [THz] =     324.550002 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000     0.003244  -0.009928   )
+ ( -0.257576   0.342808    -0.148712   0.197920    -0.504772   0.000000   )
+ (  0.257576  -0.342808     0.148712  -0.197920    -0.504772   0.000000   )
+     freq (    6) =      10.300795 [THz] =     343.597544 [cm-1]
+ (  0.068305  -0.033817     0.039436  -0.019524     0.000000  -0.000000   )
+ ( -0.191694  -0.529871    -0.110675  -0.305921    -0.269778   0.000000   )
+ ( -0.191694  -0.529871    -0.110675  -0.305921     0.269778   0.000000   )
+     freq (    7) =      10.730236 [THz] =     357.922134 [cm-1]
+ (  0.030094   0.222970    -0.052125  -0.386195     0.000000  -0.000000   )
+ (  0.017556  -0.315248    -0.030408   0.546025    -0.000000   0.000000   )
+ (  0.017556  -0.315248    -0.030408   0.546025     0.000000   0.000000   )
+     freq (    8) =      11.413383 [THz] =     380.709475 [cm-1]
+ (  0.000000   0.000000     0.000000  -0.000000    -0.389910   0.210062   )
+ ( -0.244660   0.311725    -0.141254   0.179974     0.438803  -0.000000   )
+ (  0.244660  -0.311725     0.141254  -0.179974     0.438803   0.000000   )
+     freq (    9) =      11.814676 [THz] =     394.095173 [cm-1]
+ (  0.260750   0.090735     0.150544   0.052386     0.000000   0.000000   )
+ ( -0.101427  -0.163180    -0.058559  -0.094212     0.632427  -0.000000   )
+ ( -0.101427  -0.163180    -0.058559  -0.094212    -0.632427   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4000      0.2309      0.0000
  **************************************************************************
-     freq (    1) =       4.375294 [THz] =     145.944097 [cm-1]
- ( -0.014242   0.274570     0.024668  -0.475568    -0.000000  -0.000000   )
- ( -0.061743   0.288777     0.106942  -0.500177     0.000000  -0.000000   )
- ( -0.061743   0.288777     0.106942  -0.500177    -0.000000   0.000000   )
-     freq (    2) =       4.550800 [THz] =     151.798347 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000    -0.509673   0.266193   )
- (  0.253782  -0.278004     0.146521  -0.160506    -0.381792  -0.000000   )
- ( -0.253782   0.278004    -0.146521   0.160506    -0.381792   0.000000   )
-     freq (    3) =       6.670971 [THz] =     222.519649 [cm-1]
- (  0.565327   0.212189     0.326392   0.122508    -0.000000   0.000000   )
- ( -0.014136   0.205457    -0.008162   0.118621    -0.447627  -0.000000   )
- ( -0.014136   0.205457    -0.008162   0.118621     0.447627   0.000000   )
-     freq (    4) =       8.850909 [THz] =     295.234546 [cm-1]
- (  0.000000  -0.000000    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.199669  -0.291774    -0.345837   0.505368    -0.000000   0.000000   )
- ( -0.199669   0.291774     0.345837  -0.505368    -0.000000   0.000000   )
-     freq (    5) =       9.780650 [THz] =     326.247369 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000     0.001791  -0.009333   )
- ( -0.277942   0.285547    -0.160470   0.164860    -0.536877  -0.000000   )
- (  0.277942  -0.285547     0.160470  -0.164860    -0.536877   0.000000   )
-     freq (    6) =      10.297933 [THz] =     343.502067 [cm-1]
- (  0.055881  -0.045546     0.032263  -0.026296    -0.000000  -0.000000   )
- ( -0.237354  -0.529969    -0.137036  -0.305978    -0.216635   0.000000   )
- ( -0.237354  -0.529969    -0.137036  -0.305978     0.216635   0.000000   )
-     freq (    7) =      10.668433 [THz] =     355.860635 [cm-1]
- (  0.037296   0.223249    -0.064598  -0.386679    -0.000000   0.000000   )
- ( -0.002118  -0.315246     0.003669   0.546022    -0.000000   0.000000   )
- ( -0.002118  -0.315246     0.003669   0.546022     0.000000   0.000000   )
-     freq (    8) =      11.344424 [THz] =     378.409249 [cm-1]
- ( -0.000000  -0.000000    -0.000000  -0.000000    -0.386468   0.186874   )
- ( -0.301492   0.296531    -0.174067   0.171202     0.411609  -0.000000   )
- (  0.301492  -0.296531     0.174067  -0.171202     0.411609   0.000000   )
-     freq (    9) =      11.889597 [THz] =     396.594281 [cm-1]
- (  0.258442   0.070857     0.149212   0.040909    -0.000000   0.000000   )
- ( -0.099208  -0.122368    -0.057278  -0.070649     0.647330  -0.000000   )
- ( -0.099208  -0.122368    -0.057278  -0.070649    -0.647330   0.000000   )
+     freq (    1) =       4.428525 [THz] =     147.719701 [cm-1]
+ ( -0.012781   0.275858     0.022138  -0.477800     0.000000  -0.000000   )
+ ( -0.060038   0.288557     0.103989  -0.499795     0.000000  -0.000000   )
+ ( -0.060038   0.288557     0.103989  -0.499795    -0.000000   0.000000   )
+     freq (    2) =       4.517919 [THz] =     150.701548 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000    -0.505270   0.264031   )
+ (  0.248281  -0.272233     0.143345  -0.157174    -0.395586   0.000000   )
+ ( -0.248281   0.272233    -0.143345   0.157174    -0.395586   0.000000   )
+     freq (    3) =       6.633555 [THz] =     221.271581 [cm-1]
+ (  0.557735   0.208874     0.322008   0.120594    -0.000000   0.000000   )
+ ( -0.014706   0.198624    -0.008491   0.114675    -0.458961   0.000000   )
+ ( -0.014706   0.198624    -0.008491   0.114675     0.458961   0.000000   )
+     freq (    4) =       8.896439 [THz] =     296.753257 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000     0.000000  -0.000000   )
+ ( -0.196451   0.293951     0.340262  -0.509138     0.000000   0.000000   )
+ (  0.196451  -0.293951    -0.340262   0.509138     0.000000   0.000000   )
+     freq (    5) =       9.696031 [THz] =     323.424766 [cm-1]
+ ( -0.000000  -0.000000     0.000000  -0.000000     0.024213  -0.020438   )
+ ( -0.269662   0.277901    -0.155689   0.160446    -0.547329   0.000000   )
+ (  0.269662  -0.277901     0.155689  -0.160446    -0.547329   0.000000   )
+     freq (    6) =      10.316840 [THz] =     344.132745 [cm-1]
+ (  0.043953  -0.049106     0.025376  -0.028351    -0.000000  -0.000000   )
+ ( -0.236476  -0.526043    -0.136530  -0.303711    -0.231476   0.000000   )
+ ( -0.236476  -0.526043    -0.136530  -0.303711     0.231476   0.000000   )
+     freq (    7) =      10.694127 [THz] =     356.717690 [cm-1]
+ (  0.041599   0.221329    -0.072052  -0.383354     0.000000   0.000000   )
+ ( -0.008506  -0.315546     0.014732   0.546541    -0.000000  -0.000000   )
+ ( -0.008506  -0.315546     0.014732   0.546541     0.000000   0.000000   )
+     freq (    8) =      11.327959 [THz] =     377.860051 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000    -0.388759   0.187855   )
+ ( -0.315316   0.310817    -0.182047   0.179450     0.381332  -0.000000   )
+ (  0.315316  -0.310817     0.182047  -0.179450     0.381332   0.000000   )
+     freq (    9) =      11.797364 [THz] =     393.517694 [cm-1]
+ (  0.267505   0.071890     0.154444   0.041506     0.000000  -0.000000   )
+ ( -0.108593  -0.138475    -0.062696  -0.079949     0.638403  -0.000000   )
+ ( -0.108593  -0.138475    -0.062696  -0.079949    -0.638403   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4250      0.2454      0.0000
  **************************************************************************
-     freq (    1) =       4.465482 [THz] =     148.952436 [cm-1]
- ( -0.029207   0.273234     0.050588  -0.473255    -0.000000   0.000000   )
- ( -0.067278   0.287609     0.116528  -0.498153     0.000000   0.000000   )
- ( -0.067278   0.287609     0.116528  -0.498153    -0.000000   0.000000   )
-     freq (    2) =       4.763821 [THz] =     158.903959 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000     0.535865  -0.234844   )
- ( -0.302152   0.242348    -0.174448   0.139920     0.358902   0.000000   )
- (  0.302152  -0.242348     0.174448  -0.139920     0.358902   0.000000   )
-     freq (    3) =       6.769454 [THz] =     225.804672 [cm-1]
- (  0.584868   0.162414     0.337674   0.093770    -0.000000  -0.000000   )
- ( -0.017532   0.154752    -0.010122   0.089346    -0.471197  -0.000000   )
- ( -0.017532   0.154752    -0.010122   0.089346     0.471197   0.000000   )
-     freq (    4) =       8.872394 [THz] =     295.951218 [cm-1]
+     freq (    1) =       4.517603 [THz] =     150.691007 [cm-1]
+ ( -0.028468   0.274551     0.049308  -0.475536     0.000000   0.000000   )
+ ( -0.066253   0.287256     0.114753  -0.497543     0.000000   0.000000   )
+ ( -0.066253   0.287256     0.114753  -0.497543    -0.000000   0.000000   )
+     freq (    2) =       4.741274 [THz] =     158.151880 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000    -0.531456   0.233372   )
+ (  0.295923  -0.237785     0.170851  -0.137285    -0.373359  -0.000000   )
+ ( -0.295923   0.237785    -0.170851   0.137285    -0.373359   0.000000   )
+     freq (    3) =       6.725929 [THz] =     224.352830 [cm-1]
+ (  0.575472   0.159429     0.332249   0.092047     0.000000  -0.000000   )
+ ( -0.018106   0.149052    -0.010453   0.086055    -0.481889  -0.000000   )
+ ( -0.018106   0.149052    -0.010453   0.086055     0.481889   0.000000   )
+     freq (    4) =       8.917804 [THz] =     297.465917 [cm-1]
  ( -0.000000   0.000000     0.000000  -0.000000    -0.000000  -0.000000   )
- (  0.045050   0.350671    -0.078029  -0.607381     0.000000   0.000000   )
- ( -0.045050  -0.350671     0.078029   0.607381     0.000000   0.000000   )
-     freq (    5) =       9.745744 [THz] =     325.083044 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000     0.019169  -0.015707   )
- ( -0.286339   0.215127    -0.165318   0.124204    -0.573295  -0.000000   )
- (  0.286339  -0.215127     0.165318  -0.124204    -0.573295   0.000000   )
-     freq (    6) =      10.313164 [THz] =     344.010136 [cm-1]
- (  0.027582  -0.055858     0.015924  -0.032250    -0.000000  -0.000000   )
- ( -0.301524  -0.508371    -0.174085  -0.293508    -0.177771  -0.000000   )
- ( -0.301524  -0.508371    -0.174085  -0.293508     0.177771   0.000000   )
-     freq (    7) =      10.638997 [THz] =     354.878748 [cm-1]
- ( -0.050452   0.220791     0.087386  -0.382422    -0.000000   0.000000   )
- (  0.107475  -0.296314    -0.186152   0.513231    -0.000000  -0.000000   )
- (  0.107475  -0.296314    -0.186152   0.513231     0.000000   0.000000   )
-     freq (    8) =      11.282597 [THz] =     376.346926 [cm-1]
- ( -0.000000  -0.000000    -0.000000   0.000000    -0.389360   0.154881   )
- ( -0.374679   0.269167    -0.216321   0.155403     0.358365   0.000000   )
- (  0.374679  -0.269167     0.216321  -0.155403     0.358365   0.000000   )
-     freq (    9) =      11.875241 [THz] =     396.115387 [cm-1]
- (  0.263550   0.052751     0.152161   0.030456    -0.000000   0.000000   )
- ( -0.104643  -0.096172    -0.060416  -0.055525     0.651849  -0.000000   )
- ( -0.104643  -0.096172    -0.060416  -0.055525    -0.651849   0.000000   )
+ (  0.043059   0.350922    -0.074580  -0.607814     0.000000  -0.000000   )
+ ( -0.043059  -0.350922     0.074580   0.607814     0.000000   0.000000   )
+     freq (    5) =       9.643755 [THz] =     321.681044 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000     0.041537  -0.024878   )
+ ( -0.276792   0.209037    -0.159806   0.120687    -0.581734  -0.000000   )
+ (  0.276792  -0.209037     0.159806  -0.120687    -0.581734   0.000000   )
+     freq (    6) =      10.338505 [THz] =     344.855410 [cm-1]
+ (  0.017108  -0.058084     0.009877  -0.033535     0.000000   0.000000   )
+ ( -0.301515  -0.504950    -0.174080  -0.291533    -0.190721  -0.000000   )
+ ( -0.301515  -0.504950    -0.174080  -0.291533     0.190721   0.000000   )
+     freq (    7) =      10.664761 [THz] =     355.738122 [cm-1]
+ (  0.040675  -0.221626    -0.070452   0.383867     0.000000   0.000000   )
+ ( -0.094738   0.301062     0.164090  -0.521455     0.000000  -0.000000   )
+ ( -0.094738   0.301062     0.164090  -0.521455    -0.000000   0.000000   )
+     freq (    8) =      11.276739 [THz] =     376.151508 [cm-1]
+ ( -0.000000  -0.000000     0.000000   0.000000    -0.389664   0.155291   )
+ ( -0.387478   0.279480    -0.223711   0.161358     0.328164   0.000000   )
+ (  0.387478  -0.279480     0.223711  -0.161358     0.328164   0.000000   )
+     freq (    9) =      11.781009 [THz] =     392.972152 [cm-1]
+ (  0.272266   0.053248     0.157193   0.030743     0.000000  -0.000000   )
+ ( -0.114829  -0.109324    -0.066297  -0.063118     0.644340   0.000000   )
+ ( -0.114829  -0.109324    -0.066297  -0.063118    -0.644340   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4500      0.2598      0.0000
  **************************************************************************
-     freq (    1) =       4.530240 [THz] =     151.112555 [cm-1]
- ( -0.045751   0.270876     0.079242  -0.469171    -0.000000   0.000000   )
- ( -0.073534   0.286111     0.127364  -0.495558     0.000000   0.000000   )
- ( -0.073534   0.286111     0.127364  -0.495558    -0.000000   0.000000   )
-     freq (    2) =       4.923652 [THz] =     164.235352 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000     0.565997  -0.180286   )
- ( -0.350929   0.184511    -0.202609   0.106528     0.337607   0.000000   )
- (  0.350929  -0.184511     0.202609  -0.106528     0.337607   0.000000   )
-     freq (    3) =       6.836122 [THz] =     228.028496 [cm-1]
- (  0.598630   0.109754     0.345619   0.063367    -0.000000   0.000000   )
- ( -0.020214   0.103240    -0.011671   0.059605    -0.488168  -0.000000   )
- ( -0.020214   0.103240    -0.011671   0.059605     0.488168   0.000000   )
-     freq (    4) =       8.888143 [THz] =     296.476550 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.000000  -0.000000   )
- (  0.331352   0.123313    -0.573918  -0.213585     0.000000  -0.000000   )
- ( -0.331352  -0.123313     0.573918   0.213585     0.000000   0.000000   )
-     freq (    5) =       9.704233 [THz] =     323.698359 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000     0.032000  -0.015563   )
- ( -0.290546   0.143046    -0.167747   0.082587    -0.599607  -0.000000   )
- (  0.290546  -0.143046     0.167747  -0.082587    -0.599607   0.000000   )
-     freq (    6) =      10.329217 [THz] =     344.545576 [cm-1]
- ( -0.003866  -0.056618    -0.002232  -0.032688     0.000000   0.000000   )
- ( -0.397176  -0.448413    -0.229310  -0.258891    -0.139362  -0.000000   )
- ( -0.397176  -0.448413    -0.229310  -0.258891     0.139362   0.000000   )
-     freq (    7) =      10.617247 [THz] =     354.153242 [cm-1]
- ( -0.220735  -0.051023     0.382324   0.088374    -0.000000   0.000000   )
- (  0.300018   0.096569    -0.519646  -0.167263    -0.000000  -0.000000   )
- (  0.300018   0.096569    -0.519646  -0.167263     0.000000   0.000000   )
-     freq (    8) =      11.248415 [THz] =     375.206742 [cm-1]
- (  0.000000  -0.000000     0.000000   0.000000     0.394030  -0.111912   )
- (  0.441136  -0.207334     0.254690  -0.119705    -0.315157  -0.000000   )
- ( -0.441136   0.207334    -0.254690   0.119705    -0.315157   0.000000   )
-     freq (    9) =      11.863451 [THz] =     395.722129 [cm-1]
- ( -0.266904  -0.034886    -0.154097  -0.020142     0.000000  -0.000000   )
- (  0.108844   0.066475     0.062841   0.038380    -0.655751  -0.000000   )
- (  0.108844   0.066475     0.062841   0.038380     0.655751   0.000000   )
+     freq (    1) =       4.581616 [THz] =     152.826254 [cm-1]
+ ( -0.046463   0.272019     0.080475  -0.471150     0.000000   0.000000   )
+ ( -0.073938   0.285406     0.128065  -0.494338     0.000000   0.000000   )
+ ( -0.073938   0.285406     0.128065  -0.494338    -0.000000   0.000000   )
+     freq (    2) =       4.910676 [THz] =     163.802519 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000    -0.561765   0.179622   )
+ (  0.344265  -0.181527     0.198762  -0.104805    -0.352303   0.000000   )
+ ( -0.344265   0.181527    -0.198762   0.104805    -0.352303   0.000000   )
+     freq (    3) =       6.788106 [THz] =     226.426840 [cm-1]
+ (  0.587817   0.107510     0.339376   0.062071    -0.000000   0.000000   )
+ ( -0.020771   0.099170    -0.011992   0.057256    -0.498251   0.000000   )
+ ( -0.020771   0.099170    -0.011992   0.057256     0.498251   0.000000   )
+     freq (    4) =       8.933457 [THz] =     297.988045 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000    -0.000000   0.000000   )
+ (  0.322979   0.143822    -0.559415  -0.249107     0.000000  -0.000000   )
+ ( -0.322979  -0.143822     0.559415   0.249107     0.000000   0.000000   )
+     freq (    5) =       9.589787 [THz] =     319.880861 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000     0.053782  -0.021999   )
+ ( -0.280579   0.139153    -0.161992   0.080340    -0.606241  -0.000000   )
+ (  0.280579  -0.139153     0.161992  -0.080340    -0.606241   0.000000   )
+     freq (    6) =      10.359625 [THz] =     345.559907 [cm-1]
+ ( -0.012532  -0.057669    -0.007235  -0.033295    -0.000000   0.000000   )
+ ( -0.397824  -0.445030    -0.229684  -0.256938    -0.150300  -0.000000   )
+ ( -0.397824  -0.445030    -0.229684  -0.256938     0.150300   0.000000   )
+     freq (    7) =      10.643034 [THz] =     355.013413 [cm-1]
+ (  0.219074   0.052977    -0.379446  -0.091758    -0.000000  -0.000000   )
+ ( -0.299416  -0.099750     0.518604   0.172772     0.000000   0.000000   )
+ ( -0.299416  -0.099750     0.518604   0.172772    -0.000000   0.000000   )
+     freq (    8) =      11.250021 [THz] =     375.260296 [cm-1]
+ ( -0.000000   0.000000    -0.000000  -0.000000    -0.393138   0.112251   )
+ ( -0.452662   0.214054    -0.261345   0.123584     0.286575   0.000000   )
+ (  0.452662  -0.214054     0.261345  -0.123584     0.286575   0.000000   )
+     freq (    9) =      11.767438 [THz] =     392.519491 [cm-1]
+ (  0.275326   0.035061     0.158959   0.020243    -0.000000   0.000000   )
+ ( -0.119730  -0.075883    -0.069126  -0.043811     0.649502   0.000000   )
+ ( -0.119730  -0.075883    -0.069126  -0.043811    -0.649502   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4750      0.2742      0.0000
  **************************************************************************
-     freq (    1) =       4.569308 [THz] =     152.415693 [cm-1]
- ( -0.085331   0.261088     0.147798  -0.452217     0.000000  -0.000000   )
- ( -0.103693   0.276629     0.179602  -0.479136     0.000000  -0.000000   )
- ( -0.103693   0.276629     0.179602  -0.479136    -0.000000   0.000000   )
-     freq (    2) =       5.023078 [THz] =     167.551852 [cm-1]
- ( -0.000000  -0.000000    -0.000000   0.000000     0.591978  -0.099584   )
- ( -0.389695   0.101428    -0.224990   0.058560     0.321906  -0.000000   )
- (  0.389695  -0.101428     0.224990  -0.058560     0.321906   0.000000   )
-     freq (    3) =       6.874548 [THz] =     229.310238 [cm-1]
- (  0.606750   0.055299     0.350307   0.031927    -0.000000  -0.000000   )
- ( -0.021932   0.051588    -0.012663   0.029784    -0.498339   0.000000   )
- ( -0.021932   0.051588    -0.012663   0.029784     0.498339   0.000000   )
-     freq (    4) =       8.897762 [THz] =     296.797377 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000    -0.000000   0.000000   )
- (  0.352531   0.026874    -0.610601  -0.046547     0.000000   0.000000   )
- ( -0.352531  -0.026874     0.610601   0.046547     0.000000   0.000000   )
-     freq (    5) =       9.671705 [THz] =     322.613358 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000     0.039620  -0.009502   )
- ( -0.292333   0.071252    -0.168778   0.041137    -0.615188   0.000000   )
- (  0.292333  -0.071252     0.168778  -0.041137    -0.615188   0.000000   )
-     freq (    6) =      10.341120 [THz] =     344.942625 [cm-1]
- ( -0.036368  -0.040381    -0.020997  -0.023314    -0.000000  -0.000000   )
- ( -0.525706  -0.297479    -0.303517  -0.171750    -0.107470   0.000000   )
- ( -0.525706  -0.297479    -0.303517  -0.171750     0.107470   0.000000   )
-     freq (    7) =      10.603883 [THz] =     353.707476 [cm-1]
- ( -0.218479  -0.060074     0.378416   0.104052    -0.000000  -0.000000   )
- (  0.300038   0.096470    -0.519681  -0.167091    -0.000000   0.000000   )
- (  0.300038   0.096470    -0.519681  -0.167091     0.000000   0.000000   )
-     freq (    8) =      11.232468 [THz] =     374.674797 [cm-1]
- ( -0.000000   0.000000     0.000000   0.000000     0.398840  -0.059086   )
- (  0.488984  -0.113622     0.282315  -0.065600    -0.287570   0.000000   )
- ( -0.488984   0.113622    -0.282315   0.065600    -0.287570   0.000000   )
-     freq (    9) =      11.855672 [THz] =     395.462657 [cm-1]
- (  0.268774   0.017337     0.155177   0.010009     0.000000   0.000000   )
- ( -0.111512  -0.034011    -0.064382  -0.019636     0.658421  -0.000000   )
- ( -0.111512  -0.034011    -0.064382  -0.019636    -0.658421   0.000000   )
+     freq (    1) =       4.620293 [THz] =     154.116389 [cm-1]
+ ( -0.088866   0.261231     0.153921  -0.452465    -0.000000   0.000000   )
+ ( -0.106812   0.274813     0.185003  -0.475989     0.000000   0.000000   )
+ ( -0.106812   0.274813     0.185003  -0.475989    -0.000000   0.000000   )
+     freq (    2) =       5.017125 [THz] =     167.353264 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.588076   0.099462   )
+ (  0.382957  -0.100046     0.221101  -0.057762    -0.336525   0.000000   )
+ ( -0.382957   0.100046    -0.221101   0.057762    -0.336525   0.000000   )
+     freq (    3) =       6.823808 [THz] =     227.617741 [cm-1]
+ (  0.595043   0.054099     0.343548   0.031234    -0.000000   0.000000   )
+ ( -0.022470   0.049475    -0.012973   0.028564    -0.507998   0.000000   )
+ ( -0.022470   0.049475    -0.012973   0.028564     0.507998   0.000000   )
+     freq (    4) =       8.943020 [THz] =     298.307040 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000    -0.000000   0.000000   )
+ (  0.351601   0.037100    -0.608991  -0.064260     0.000000  -0.000000   )
+ ( -0.351601  -0.037100     0.608991   0.064260     0.000000   0.000000   )
+     freq (    5) =       9.550035 [THz] =     318.554876 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000     0.060846  -0.012804   )
+ ( -0.282395   0.069446    -0.163041   0.040094    -0.620731  -0.000000   )
+ (  0.282395  -0.069446     0.163041  -0.040094    -0.620731   0.000000   )
+     freq (    6) =      10.374793 [THz] =     346.065854 [cm-1]
+ ( -0.043151  -0.040573    -0.024913  -0.023425     0.000000   0.000000   )
+ ( -0.525764  -0.294301    -0.303550  -0.169915    -0.116647  -0.000000   )
+ ( -0.525764  -0.294301    -0.303550  -0.169915     0.116647   0.000000   )
+     freq (    7) =      10.629671 [THz] =     354.567658 [cm-1]
+ (  0.216865   0.061482    -0.375622  -0.106490     0.000000   0.000000   )
+ ( -0.299659  -0.098989     0.519026   0.171454     0.000000  -0.000000   )
+ ( -0.299659  -0.098989     0.519026   0.171454    -0.000000   0.000000   )
+     freq (    8) =      11.238270 [THz] =     374.868328 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.397468   0.059372   )
+ ( -0.499827   0.117050    -0.288575   0.067579     0.260531   0.000000   )
+ (  0.499827  -0.117050     0.288575  -0.067579     0.260531   0.000000   )
+     freq (    9) =      11.758411 [THz] =     392.218386 [cm-1]
+ (  0.276998   0.017371     0.159925   0.010029     0.000000  -0.000000   )
+ ( -0.122885  -0.038941    -0.070948  -0.022482     0.653063   0.000000   )
+ ( -0.122885  -0.038941    -0.070948  -0.022482    -0.653063   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.5000      0.2887      0.0000
  **************************************************************************
-     freq (    1) =       4.582375 [THz] =     152.851569 [cm-1]
- ( -0.274669   0.000000     0.475741  -0.000000     0.000000  -0.000000   )
- ( -0.295429   0.000000     0.511698  -0.000000     0.000000  -0.000000   )
- ( -0.295429   0.000000     0.511698  -0.000000    -0.000000   0.000000   )
-     freq (    2) =       5.056865 [THz] =     168.678856 [cm-1]
- (  0.000000  -0.000000     0.000000   0.000000     0.602567  -0.000000   )
- ( -0.404887   0.000000    -0.233762   0.000000     0.316036  -0.000000   )
- (  0.404887  -0.000000     0.233762  -0.000000     0.316036   0.000000   )
-     freq (    3) =       6.887084 [THz] =     229.728393 [cm-1]
- (  0.609427   0.000000     0.351853   0.000000    -0.000000   0.000000   )
- ( -0.022524   0.000000    -0.013004   0.000000    -0.501720   0.000000   )
- ( -0.022524   0.000000    -0.013004   0.000000     0.501720   0.000000   )
-     freq (    4) =       8.900996 [THz] =     296.905283 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000    -0.000000  -0.000000   )
+     freq (    1) =       4.633245 [THz] =     154.548428 [cm-1]
+ ( -0.275926   0.000000     0.477918  -0.000000    -0.000000   0.000000   )
+ ( -0.294843   0.000000     0.510683  -0.000000     0.000000   0.000000   )
+ ( -0.294843   0.000000     0.510683  -0.000000    -0.000000   0.000000   )
+     freq (    2) =       5.053515 [THz] =     168.567113 [cm-1]
+ (  0.000000  -0.000000     0.000000   0.000000     0.598851  -0.000000   )
+ ( -0.398195   0.000000    -0.229898   0.000000     0.330570  -0.000000   )
+ (  0.398195  -0.000000     0.229898  -0.000000     0.330570   0.000000   )
+     freq (    3) =       6.835434 [THz] =     228.005545 [cm-1]
+ (  0.597416   0.000000     0.344918   0.000000    -0.000000   0.000000   )
+ ( -0.023053   0.000000    -0.013310   0.000000    -0.511228   0.000000   )
+ ( -0.023053   0.000000    -0.013310   0.000000     0.511228   0.000000   )
+     freq (    4) =       8.946238 [THz] =     298.414382 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000    -0.000000  -0.000000   )
  (  0.353553   0.000000    -0.612372  -0.000000     0.000000  -0.000000   )
  ( -0.353553  -0.000000     0.612372   0.000000     0.000000   0.000000   )
-     freq (    5) =       9.659497 [THz] =     322.206151 [cm-1]
- (  0.000000  -0.000000    -0.000000   0.000000     0.042119  -0.000000   )
- ( -0.292813   0.000000    -0.169056   0.000000    -0.620318   0.000000   )
- (  0.292813  -0.000000     0.169056  -0.000000    -0.620318   0.000000   )
-     freq (    6) =      10.345488 [THz] =     345.088321 [cm-1]
- ( -0.053734  -0.000000    -0.031023  -0.000000    -0.000000  -0.000000   )
- ( -0.605755  -0.000000    -0.349733  -0.000000    -0.093930   0.000000   )
- ( -0.605755  -0.000000    -0.349733  -0.000000     0.093930   0.000000   )
-     freq (    7) =      10.599373 [THz] =     353.557035 [cm-1]
- ( -0.226596  -0.000000     0.392476   0.000000    -0.000000  -0.000000   )
- (  0.315162   0.000000    -0.545877  -0.000000    -0.000000   0.000000   )
- (  0.315162   0.000000    -0.545877  -0.000000     0.000000   0.000000   )
-     freq (    8) =      11.227955 [THz] =     374.524269 [cm-1]
- ( -0.000000  -0.000000     0.000000  -0.000000     0.400941  -0.000000   )
- (  0.506648  -0.000000     0.292513  -0.000000    -0.278149  -0.000000   )
- ( -0.506648   0.000000    -0.292513   0.000000    -0.278149   0.000000   )
-     freq (    9) =      11.852951 [THz] =     395.371885 [cm-1]
- (  0.269371   0.000000     0.155522   0.000000    -0.000000   0.000000   )
- ( -0.112429  -0.000000    -0.064911  -0.000000     0.659373   0.000000   )
- ( -0.112429  -0.000000    -0.064911  -0.000000    -0.659373   0.000000   )
+     freq (    5) =       9.535486 [THz] =     318.069577 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000     0.063130  -0.000000   )
+ ( -0.282939   0.000000    -0.163355   0.000000    -0.625514  -0.000000   )
+ (  0.282939  -0.000000     0.163355  -0.000000    -0.625514   0.000000   )
+     freq (    6) =      10.380292 [THz] =     346.249260 [cm-1]
+ ( -0.059506  -0.000000    -0.034356  -0.000000     0.000000   0.000000   )
+ ( -0.604460  -0.000000    -0.348985  -0.000000    -0.102360  -0.000000   )
+ ( -0.604460  -0.000000    -0.348985  -0.000000     0.102360   0.000000   )
+     freq (    7) =      10.625158 [THz] =     354.417129 [cm-1]
+ ( -0.225418   0.000000     0.390435  -0.000000     0.000000   0.000000   )
+ (  0.315584  -0.000000    -0.546608   0.000000    -0.000000   0.000000   )
+ (  0.315584  -0.000000    -0.546608   0.000000     0.000000   0.000000   )
+     freq (    8) =      11.235086 [THz] =     374.762113 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000    -0.399473   0.000000   )
+ ( -0.517343   0.000000    -0.298688   0.000000     0.251700   0.000000   )
+ (  0.517343  -0.000000     0.298688  -0.000000     0.251700   0.000000   )
+     freq (    9) =      11.755239 [THz] =     392.112570 [cm-1]
+ (  0.277525   0.000000     0.160229   0.000000    -0.000000  -0.000000   )
+ ( -0.123977  -0.000000    -0.071578  -0.000000     0.654339   0.000000   )
+ ( -0.123977  -0.000000    -0.071578  -0.000000    -0.654339   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4917      0.3031      0.0000
  **************************************************************************
-     freq (    1) =       4.593463 [THz] =     153.221447 [cm-1]
- (  0.022918  -0.274084    -0.019995   0.475761    -0.000000  -0.000000   )
- (  0.008076  -0.295144     0.004663   0.511204    -0.016617  -0.000000   )
- (  0.008076  -0.295144     0.004663   0.511204     0.016617   0.000000   )
-     freq (    2) =       5.057367 [THz] =     168.695617 [cm-1]
- (  0.000000  -0.000000     0.000000   0.000000     0.601553   0.031526   )
- ( -0.404625  -0.015004    -0.233610   0.025987     0.315238   0.000000   )
- (  0.404625   0.015004     0.233610  -0.025987     0.315238   0.000000   )
-     freq (    3) =       6.882102 [THz] =     229.562204 [cm-1]
- ( -0.607964  -0.029426    -0.350714  -0.022599     0.000000   0.000000   )
- (  0.023170  -0.019012     0.013377   0.032929     0.500839  -0.000000   )
- (  0.023170  -0.019012     0.013377   0.032929    -0.500839   0.000000   )
-     freq (    4) =       8.906033 [THz] =     297.073286 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000     0.009716   0.000509   )
- ( -0.012078   0.353343    -0.006976  -0.612008     0.018784  -0.000000   )
- (  0.012078  -0.353343     0.006976   0.612008     0.018784   0.000000   )
-     freq (    5) =       9.658007 [THz] =     322.156428 [cm-1]
- (  0.000000  -0.000000    -0.000000   0.000000     0.042222   0.002213   )
- ( -0.292436   0.004479    -0.168838  -0.007757    -0.620485   0.000000   )
- (  0.292436  -0.004479     0.168838   0.007757    -0.620485   0.000000   )
-     freq (    6) =      10.342116 [THz] =     344.975866 [cm-1]
- ( -0.052911   0.012404    -0.028717  -0.027793     0.000000   0.000000   )
- ( -0.603885  -0.026063    -0.348653   0.045142    -0.093661   0.000000   )
- ( -0.603885  -0.026063    -0.348653   0.045142     0.093661   0.000000   )
-     freq (    7) =      10.603352 [THz] =     353.689736 [cm-1]
- (  0.012333   0.226460     0.034330  -0.389326    -0.000000   0.000000   )
- (  0.062754  -0.313314     0.036295   0.542664     0.000538   0.000000   )
- (  0.062754  -0.313314     0.036295   0.542664    -0.000538   0.000000   )
-     freq (    8) =      11.226073 [THz] =     374.461486 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000     0.400323   0.020980   )
- (  0.506854   0.005335     0.292633  -0.009241    -0.277491  -0.000000   )
- ( -0.506854  -0.005335    -0.292633   0.009241    -0.277491   0.000000   )
-     freq (    9) =      11.850453 [THz] =     395.288550 [cm-1]
- (  0.269074   0.010219     0.154881   0.014842    -0.000000  -0.000000   )
- ( -0.111832  -0.001014    -0.064566   0.001756     0.659518  -0.000000   )
- ( -0.111832  -0.001014    -0.064566   0.001756    -0.659518   0.000000   )
+     freq (    1) =       4.643989 [THz] =     154.906800 [cm-1]
+ (  0.023831  -0.275299    -0.019621   0.477966     0.000000  -0.000000   )
+ (  0.008019  -0.294532     0.004629   0.510145    -0.017889  -0.000000   )
+ (  0.008019  -0.294532     0.004629   0.510145     0.017889   0.000000   )
+     freq (    2) =       5.054213 [THz] =     168.590399 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.597875  -0.031333   )
+ (  0.397963   0.014691     0.229764  -0.025446    -0.329777  -0.000000   )
+ ( -0.397963  -0.014691    -0.229764   0.025446    -0.329777   0.000000   )
+     freq (    3) =       6.830641 [THz] =     227.845648 [cm-1]
+ ( -0.595948  -0.029644    -0.343879  -0.020774     0.000000   0.000000   )
+ (  0.023695  -0.019245     0.013680   0.033334     0.510305   0.000000   )
+ (  0.023695  -0.019245     0.013680   0.033334    -0.510305   0.000000   )
+     freq (    4) =       8.951021 [THz] =     298.573908 [cm-1]
+ ( -0.000000   0.000000    -0.000000  -0.000000     0.008524   0.000447   )
+ ( -0.009540   0.353287    -0.005511  -0.611910     0.024421  -0.000000   )
+ (  0.009540  -0.353287     0.005511   0.611910     0.024421   0.000000   )
+     freq (    5) =       9.534069 [THz] =     318.022324 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000     0.063231   0.003314   )
+ ( -0.282699   0.007692    -0.163216  -0.013322    -0.625460  -0.000000   )
+ (  0.282699  -0.007692     0.163216   0.013322    -0.625460   0.000000   )
+     freq (    6) =      10.376896 [THz] =     346.135999 [cm-1]
+ ( -0.058627   0.012773    -0.031936  -0.029118     0.000000  -0.000000   )
+ ( -0.602449  -0.027033    -0.347824   0.046823    -0.102062   0.000000   )
+ ( -0.602449  -0.027033    -0.347824   0.046823     0.102062   0.000000   )
+     freq (    7) =      10.629184 [THz] =     354.551430 [cm-1]
+ ( -0.012583  -0.225220    -0.034347   0.387153     0.000000  -0.000000   )
+ ( -0.064977   0.313607    -0.037545  -0.543178    -0.001271   0.000000   )
+ ( -0.064977   0.313607    -0.037545  -0.543178     0.001271   0.000000   )
+     freq (    8) =      11.233350 [THz] =     374.704232 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000    -0.398855  -0.020903   )
+ ( -0.517493  -0.005390    -0.298775   0.009335     0.251113  -0.000000   )
+ (  0.517493   0.005390     0.298775  -0.009335     0.251113   0.000000   )
+     freq (    9) =      11.752655 [THz] =     392.026388 [cm-1]
+ (  0.277231   0.010669     0.159593   0.015049    -0.000000  -0.000000   )
+ ( -0.123318  -0.001241    -0.071198   0.002149     0.654510  -0.000000   )
+ ( -0.123318  -0.001241    -0.071198   0.002149    -0.654510   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4833      0.3175      0.0000
  **************************************************************************
-     freq (    1) =       4.626198 [THz] =     154.313345 [cm-1]
- (  0.046243  -0.272290    -0.039839   0.475852    -0.000000   0.000000   )
- (  0.016206  -0.294263     0.009356   0.509679    -0.033683   0.000000   )
- (  0.016206  -0.294263     0.009356   0.509679     0.033683   0.000000   )
-     freq (    2) =       5.058931 [THz] =     168.747788 [cm-1]
- (  0.000000  -0.000000    -0.000000   0.000000     0.598530   0.062908   )
- ( -0.403851  -0.029852    -0.233163   0.051704     0.312853  -0.000000   )
- (  0.403851   0.029852     0.233163  -0.051704     0.312853   0.000000   )
-     freq (    3) =       6.867417 [THz] =     229.072361 [cm-1]
- ( -0.603551  -0.058965    -0.347387  -0.044256    -0.000000  -0.000000   )
- (  0.025120  -0.038038     0.014503   0.065883     0.498174  -0.000000   )
- (  0.025120  -0.038038     0.014503   0.065883    -0.498174   0.000000   )
-     freq (    4) =       8.921013 [THz] =     297.572968 [cm-1]
- (  0.000000  -0.000000    -0.000000  -0.000000     0.019148   0.002012   )
- ( -0.024037   0.352708    -0.013880  -0.610909     0.037839   0.000000   )
- (  0.024037  -0.352708     0.013880   0.610909     0.037839   0.000000   )
-     freq (    5) =       9.653558 [THz] =     322.008046 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000     0.042527   0.004470   )
- ( -0.291317   0.009163    -0.168192  -0.015871    -0.620963   0.000000   )
- (  0.291317  -0.009163     0.168192   0.015871    -0.620963   0.000000   )
-     freq (    6) =      10.332357 [THz] =     344.650319 [cm-1]
- ( -0.050667   0.023138    -0.022420  -0.051656    -0.000000  -0.000000   )
- ( -0.599047  -0.049431    -0.345860   0.085618    -0.092809   0.000000   )
- ( -0.599047  -0.049431    -0.345860   0.085618     0.092809   0.000000   )
-     freq (    7) =      10.614839 [THz] =     354.072924 [cm-1]
- ( -0.023626  -0.226396    -0.067029   0.380863    -0.000000   0.000000   )
- ( -0.117746   0.308616    -0.068504  -0.534339    -0.000054  -0.000000   )
- ( -0.117746   0.308616    -0.068504  -0.534339     0.000054   0.000000   )
-     freq (    8) =      11.220444 [THz] =     374.273730 [cm-1]
- ( -0.000000   0.000000    -0.000000  -0.000000     0.398476   0.041882   )
- (  0.507464   0.010738     0.292985  -0.018599    -0.275517  -0.000000   )
- ( -0.507464  -0.010738    -0.292985   0.018599    -0.275517   0.000000   )
-     freq (    9) =      11.843016 [THz] =     395.040480 [cm-1]
- (  0.268183   0.020348     0.152953   0.029654     0.000000  -0.000000   )
- ( -0.110049  -0.001996    -0.063537   0.003457     0.659948   0.000000   )
- ( -0.110049  -0.001996    -0.063537   0.003457    -0.659948   0.000000   )
+     freq (    1) =       4.675684 [THz] =     155.964033 [cm-1]
+ (  0.048114  -0.273370    -0.039065   0.478144     0.000000   0.000000   )
+ (  0.016083  -0.293573     0.009285   0.508484    -0.036288   0.000000   )
+ (  0.016083  -0.293573     0.009285   0.508484     0.036288   0.000000   )
+     freq (    2) =       5.056364 [THz] =     168.662164 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.594965   0.062533   )
+ ( -0.397278  -0.029239    -0.229369   0.050643     0.327404  -0.000000   )
+ (  0.397278   0.029239     0.229369  -0.050643     0.327404   0.000000   )
+     freq (    3) =       6.816533 [THz] =     227.375066 [cm-1]
+ (  0.591513   0.059421     0.340850   0.040588     0.000000   0.000000   )
+ ( -0.025634   0.038538    -0.014800  -0.066749    -0.507505  -0.000000   )
+ ( -0.025634   0.038538    -0.014800  -0.066749     0.507505   0.000000   )
+     freq (    4) =       8.965224 [THz] =     299.047698 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000    -0.016725  -0.001758   )
+ (  0.018794  -0.352468     0.010853   0.610492    -0.049532  -0.000000   )
+ ( -0.018794   0.352468    -0.010853  -0.610492    -0.049532   0.000000   )
+     freq (    5) =       9.529841 [THz] =     317.881265 [cm-1]
+ ( -0.000000  -0.000000     0.000000   0.000000    -0.063543  -0.006679   )
+ (  0.281997  -0.015814     0.162811   0.027390     0.625243  -0.000000   )
+ ( -0.281997   0.015814    -0.162811  -0.027390     0.625243   0.000000   )
+     freq (    6) =      10.367095 [THz] =     345.809065 [cm-1]
+ ( -0.056232   0.023726    -0.025350  -0.053997    -0.000000   0.000000   )
+ ( -0.597293  -0.051121    -0.344847   0.088544    -0.101123  -0.000000   )
+ ( -0.597293  -0.051121    -0.344847   0.088544     0.101123   0.000000   )
+     freq (    7) =      10.640780 [THz] =     354.938225 [cm-1]
+ ( -0.023842  -0.225032    -0.067171   0.378370    -0.000000  -0.000000   )
+ ( -0.121738   0.308546    -0.070310  -0.534408    -0.001289  -0.000000   )
+ ( -0.121738   0.308546    -0.070310  -0.534408     0.001289   0.000000   )
+     freq (    8) =      11.228147 [THz] =     374.530664 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000    -0.397004  -0.041727   )
+ ( -0.517938  -0.010843    -0.299032   0.018781     0.249345   0.000000   )
+ (  0.517938   0.010843     0.299032  -0.018781     0.249345   0.000000   )
+     freq (    9) =      11.744964 [THz] =     391.769831 [cm-1]
+ (  0.276350   0.021251     0.157679   0.030073     0.000000   0.000000   )
+ ( -0.121346  -0.002448    -0.070059   0.004241     0.655018   0.000000   )
+ ( -0.121346  -0.002448    -0.070059   0.004241    -0.655018   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4750      0.3320      0.0000
  **************************************************************************
-     freq (    1) =       4.679016 [THz] =     156.075162 [cm-1]
- (  0.070411  -0.269161    -0.059370   0.476113     0.000000  -0.000000   )
- (  0.024432  -0.292714     0.014106   0.506996    -0.051676  -0.000000   )
- (  0.024432  -0.292714     0.014106   0.506996     0.051676   0.000000   )
-     freq (    2) =       5.061720 [THz] =     168.840810 [cm-1]
- (  0.000000  -0.000000    -0.000000   0.000000    -0.593561  -0.094011   )
- (  0.402602   0.044398     0.232442  -0.076900    -0.308904  -0.000000   )
- ( -0.402602  -0.044398    -0.232442   0.076900    -0.308904   0.000000   )
-     freq (    3) =       6.843812 [THz] =     228.284998 [cm-1]
- (  0.596106   0.088727     0.342133   0.064038    -0.000000  -0.000000   )
- ( -0.028409   0.057113    -0.016402  -0.098923    -0.493650  -0.000000   )
- ( -0.028409   0.057113    -0.016402  -0.098923     0.493650   0.000000   )
-     freq (    4) =       8.945551 [THz] =     298.391476 [cm-1]
- (  0.000000  -0.000000    -0.000000   0.000000    -0.028016  -0.004437   )
- (  0.035745  -0.351635     0.020639   0.609050    -0.057488   0.000000   )
- ( -0.035745   0.351635    -0.020639  -0.609050    -0.057488   0.000000   )
-     freq (    5) =       9.646225 [THz] =     321.763435 [cm-1]
- (  0.000000  -0.000000     0.000000   0.000000     0.043035   0.006816   )
- ( -0.289501   0.014285    -0.167144  -0.024743    -0.621680  -0.000000   )
- (  0.289501  -0.014285     0.167144   0.024743    -0.621680   0.000000   )
-     freq (    6) =      10.317033 [THz] =     344.139181 [cm-1]
- ( -0.047497   0.031377    -0.013542  -0.069522     0.000000   0.000000   )
- ( -0.592842  -0.068795    -0.342277   0.119156    -0.091245  -0.000000   )
- ( -0.592842  -0.068795    -0.342277   0.119156     0.091245   0.000000   )
-     freq (    7) =      10.632743 [THz] =     354.670120 [cm-1]
- (  0.032801   0.227139     0.098139  -0.368872    -0.000000   0.000000   )
- (  0.162057  -0.302404     0.093553   0.523785    -0.001888  -0.000000   )
- (  0.162057  -0.302404     0.093553   0.523785     0.001888   0.000000   )
-     freq (    8) =      11.211123 [THz] =     373.962799 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.395417   0.062628   )
- (  0.508450   0.016278     0.293554  -0.028194    -0.272226   0.000000   )
- ( -0.508450  -0.016278    -0.293554   0.028194    -0.272226   0.000000   )
-     freq (    9) =      11.830813 [THz] =     394.633448 [cm-1]
- (  0.266701   0.030299     0.149719   0.044398    -0.000000  -0.000000   )
- ( -0.107099  -0.002914    -0.061834   0.005047     0.660648   0.000000   )
- ( -0.107099  -0.002914    -0.061834   0.005047    -0.660648   0.000000   )
+     freq (    1) =       4.726752 [THz] =     157.667483 [cm-1]
+ (  0.073331  -0.269996    -0.058147   0.478553    -0.000000   0.000000   )
+ (  0.024226  -0.291880     0.013987   0.505551    -0.055736   0.000000   )
+ (  0.024226  -0.291880     0.013987   0.505551     0.055736   0.000000   )
+     freq (    2) =       5.060133 [THz] =     168.787869 [cm-1]
+ ( -0.000000  -0.000000     0.000000   0.000000    -0.590179  -0.093475   )
+ (  0.396176   0.043508     0.228732  -0.075357    -0.323466   0.000000   )
+ ( -0.396176  -0.043508    -0.228732   0.075357    -0.323466   0.000000   )
+     freq (    3) =       6.793931 [THz] =     226.621158 [cm-1]
+ (  0.584001   0.089462     0.336090   0.058487     0.000000   0.000000   )
+ ( -0.028914   0.057945    -0.016693  -0.100364    -0.502728   0.000000   )
+ ( -0.028914   0.057945    -0.016693  -0.100364     0.502728   0.000000   )
+     freq (    4) =       8.988417 [THz] =     299.821303 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000    -0.024273  -0.003844   )
+ (  0.027418  -0.351032     0.015831   0.608005    -0.076171  -0.000000   )
+ ( -0.027418   0.351032    -0.015831  -0.608005    -0.076171   0.000000   )
+     freq (    5) =       9.522875 [THz] =     317.648911 [cm-1]
+ (  0.000000  -0.000000     0.000000   0.000000     0.064093   0.010151   )
+ ( -0.280901   0.024875    -0.162178  -0.043084    -0.624670   0.000000   )
+ (  0.280901  -0.024875     0.162178   0.043084    -0.624670   0.000000   )
+     freq (    6) =      10.351773 [THz] =     345.297971 [cm-1]
+ ( -0.052849   0.032003    -0.016106  -0.072480    -0.000000  -0.000000   )
+ ( -0.590776  -0.070879    -0.341085   0.122767    -0.099420   0.000000   )
+ ( -0.590776  -0.070879    -0.341085   0.122767     0.099420   0.000000   )
+     freq (    7) =      10.658779 [THz] =     355.538584 [cm-1]
+ (  0.033086   0.225612     0.097769  -0.366198     0.000000  -0.000000   )
+ (  0.166640  -0.302129     0.096160   0.523330    -0.000474   0.000000   )
+ (  0.166640  -0.302129     0.096160   0.523330     0.000474   0.000000   )
+     freq (    8) =      11.219486 [THz] =     374.241768 [cm-1]
+ (  0.000000   0.000000     0.000000   0.000000    -0.393936  -0.062393   )
+ ( -0.518662  -0.016427    -0.299450   0.028452     0.246376  -0.000000   )
+ (  0.518662   0.016427     0.299450  -0.028452     0.246376   0.000000   )
+     freq (    9) =      11.732343 [THz] =     391.348848 [cm-1]
+ (  0.274883   0.031656     0.154464   0.045043     0.000000   0.000000   )
+ ( -0.118077  -0.003588    -0.068172   0.006215     0.655846  -0.000000   )
+ ( -0.118077  -0.003588    -0.068172   0.006215    -0.655846   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4667      0.3464      0.0000
  **************************************************************************
-     freq (    1) =       4.749414 [THz] =     158.423408 [cm-1]
- (  0.095908  -0.264466    -0.078411   0.476710    -0.000000   0.000000   )
- (  0.032779  -0.290361     0.018925   0.502920    -0.071128   0.000000   )
- (  0.032779  -0.290361     0.018925   0.502920     0.071128   0.000000   )
-     freq (    2) =       5.065983 [THz] =     168.982999 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000    -0.586738  -0.124715   )
- (  0.400933   0.058515     0.231479  -0.101352    -0.303423   0.000000   )
- ( -0.400933  -0.058515    -0.231479   0.101352    -0.303423   0.000000   )
-     freq (    3) =       6.812592 [THz] =     227.243613 [cm-1]
- (  0.585464   0.118822     0.335377   0.081025    -0.000000  -0.000000   )
- ( -0.033106   0.076313    -0.019114  -0.132178    -0.487113  -0.000000   )
- ( -0.033106   0.076313    -0.019114  -0.132178     0.487113   0.000000   )
-     freq (    4) =       8.979016 [THz] =     299.507736 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000    -0.036051  -0.007663   )
- (  0.047043  -0.350092     0.027161   0.606377    -0.078179  -0.000000   )
- ( -0.047043   0.350092    -0.027161  -0.606377    -0.078179   0.000000   )
-     freq (    5) =       9.636136 [THz] =     321.426904 [cm-1]
- ( -0.000000  -0.000000    -0.000000  -0.000000    -0.043743  -0.009298   )
- (  0.287070  -0.020133     0.165740   0.034871     0.622495  -0.000000   )
- ( -0.287070   0.020133    -0.165740  -0.034871     0.622495   0.000000   )
-     freq (    6) =      10.297011 [THz] =     343.471326 [cm-1]
- ( -0.043873   0.037178    -0.003489  -0.081289     0.000000  -0.000000   )
- ( -0.586562  -0.084278    -0.338651   0.145975    -0.088800   0.000000   )
- ( -0.586562  -0.084278    -0.338651   0.145975     0.088800   0.000000   )
-     freq (    7) =      10.655778 [THz] =     355.438482 [cm-1]
- (  0.040237   0.229081     0.126805  -0.355012    -0.000000   0.000000   )
- (  0.195519  -0.296183     0.112881   0.513006    -0.005113  -0.000000   )
- (  0.195519  -0.296183     0.112881   0.513006     0.005113   0.000000   )
-     freq (    8) =      11.198200 [THz] =     373.531730 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.391173   0.083147   )
- (  0.509762   0.022027     0.294311  -0.038152    -0.267614  -0.000000   )
- ( -0.509762  -0.022027    -0.294311   0.038152    -0.267614   0.000000   )
-     freq (    9) =      11.814131 [THz] =     394.076988 [cm-1]
- (  0.264635   0.039981     0.145146   0.059030    -0.000000  -0.000000   )
- ( -0.103022  -0.003735    -0.059480   0.006469     0.661590   0.000000   )
- ( -0.103022  -0.003735    -0.059480   0.006469    -0.661590   0.000000   )
+     freq (    1) =       4.794654 [THz] =     159.932434 [cm-1]
+ (  0.100017  -0.264908    -0.076657   0.479363    -0.000000   0.000000   )
+ (  0.032460  -0.289296     0.018741   0.501076    -0.076832   0.000000   )
+ (  0.032460  -0.289296     0.018741   0.501076     0.076832   0.000000   )
+     freq (    2) =       5.065768 [THz] =     168.975817 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000    -0.583601  -0.124048   )
+ (  0.394709   0.057380     0.227885  -0.099385    -0.317985  -0.000000   )
+ ( -0.394709  -0.057380    -0.227885   0.099385    -0.317985   0.000000   )
+     freq (    3) =       6.764208 [THz] =     225.629707 [cm-1]
+ (  0.573201   0.119892     0.330024   0.073519    -0.000000  -0.000000   )
+ ( -0.033616   0.077571    -0.019408  -0.134356    -0.495780  -0.000000   )
+ ( -0.033616   0.077571    -0.019408  -0.134356     0.495780   0.000000   )
+     freq (    4) =       9.019861 [THz] =     300.870192 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000    -0.030815  -0.006550   )
+ (  0.034945  -0.348834     0.020177   0.604198    -0.105521  -0.000000   )
+ ( -0.034945   0.348834    -0.020177  -0.604198    -0.105521   0.000000   )
+     freq (    5) =       9.513341 [THz] =     317.330902 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000    -0.064935  -0.013802   )
+ (  0.279546  -0.035562     0.161396   0.061595     0.623332   0.000000   )
+ ( -0.279546   0.035562    -0.161396  -0.061595     0.623332   0.000000   )
+     freq (    6) =      10.331837 [THz] =     344.632984 [cm-1]
+ ( -0.048970   0.037707    -0.005675  -0.084545    -0.000000   0.000000   )
+ ( -0.584296  -0.086503    -0.337344   0.149829    -0.096777  -0.000000   )
+ ( -0.584296  -0.086503    -0.337344   0.149829     0.096777   0.000000   )
+     freq (    7) =      10.681836 [THz] =     356.307698 [cm-1]
+ (  0.040303   0.227423     0.126059  -0.352274     0.000000   0.000000   )
+ (  0.200315  -0.295726     0.115648   0.512215    -0.003823  -0.000000   )
+ (  0.200315  -0.295726     0.115648   0.512215     0.003823   0.000000   )
+     freq (    8) =      11.207398 [THz] =     373.838549 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000    -0.389675  -0.082828   )
+ ( -0.519632  -0.022211    -0.300009   0.038471     0.242179   0.000000   )
+ (  0.519632   0.022211     0.300009  -0.038471     0.242179   0.000000   )
+     freq (    9) =      11.715088 [THz] =     390.773283 [cm-1]
+ (  0.272835   0.041796     0.149914   0.059919     0.000000   0.000000   )
+ ( -0.113545  -0.004627    -0.065555   0.008014     0.656962   0.000000   )
+ ( -0.113545  -0.004627    -0.065555   0.008014    -0.656962   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4583      0.3608      0.0000
  **************************************************************************
-     freq (    1) =       4.834069 [THz] =     161.247169 [cm-1]
- (  0.123297  -0.257833    -0.096748   0.477879    -0.000000   0.000000   )
- (  0.041233  -0.286986     0.023806   0.497075    -0.092650   0.000000   )
- (  0.041233  -0.286986     0.023806   0.497075     0.092650   0.000000   )
-     freq (    2) =       5.072024 [THz] =     169.184523 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000    -0.578180  -0.154923   )
- (  0.398915   0.072101     0.230313  -0.124882    -0.296449   0.000000   )
- ( -0.398915  -0.072101    -0.230313   0.124882    -0.296449   0.000000   )
-     freq (    3) =       6.775587 [THz] =     226.009248 [cm-1]
- (  0.571335   0.149338     0.327695   0.094302    -0.000000  -0.000000   )
- ( -0.039325   0.095754    -0.022704  -0.165850    -0.478290   0.000000   )
- ( -0.039325   0.095754    -0.022704  -0.165850     0.478290   0.000000   )
-     freq (    4) =       9.020539 [THz] =     300.892801 [cm-1]
- ( -0.000000   0.000000     0.000000   0.000000    -0.042994  -0.011520   )
- (  0.057709  -0.348014     0.033319   0.602777    -0.100576  -0.000000   )
- ( -0.057709   0.348014    -0.033319  -0.602777    -0.100576   0.000000   )
-     freq (    5) =       9.623492 [THz] =     321.005133 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000    -0.044665  -0.011968   )
- (  0.284168  -0.027104     0.164064   0.046945     0.623157  -0.000000   )
- ( -0.284168   0.027104    -0.164064  -0.046945     0.623157   0.000000   )
-     freq (    6) =      10.272960 [THz] =     342.669077 [cm-1]
- ( -0.040114   0.041015     0.006726  -0.087856    -0.000000   0.000000   )
- ( -0.580802  -0.096717    -0.335326   0.167519    -0.085326  -0.000000   )
- ( -0.580802  -0.096717    -0.335326   0.167519     0.085326   0.000000   )
-     freq (    7) =      10.682747 [THz] =     356.338090 [cm-1]
- (  0.045894   0.232311     0.153522  -0.339939     0.000000   0.000000   )
- (  0.220639  -0.290433     0.127386   0.503046    -0.009156  -0.000000   )
- (  0.220639  -0.290433     0.127386   0.503046     0.009156   0.000000   )
-     freq (    8) =      11.181805 [THz] =     372.984857 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.385785   0.103371   )
- (  0.511332   0.028066     0.295218  -0.048612    -0.261681  -0.000000   )
- ( -0.511332  -0.028066    -0.295218   0.048612    -0.261681   0.000000   )
-     freq (    9) =      11.793363 [THz] =     393.384257 [cm-1]
- (  0.261993   0.049303     0.139197   0.073493     0.000000   0.000000   )
- ( -0.097872  -0.004428    -0.056506   0.007669     0.662741   0.000000   )
- ( -0.097872  -0.004428    -0.056506   0.007669    -0.662741   0.000000   )
+     freq (    1) =       4.875993 [THz] =     162.645625 [cm-1]
+ ( -0.128782   0.257682     0.094343  -0.480808    -0.000000  -0.000000   )
+ ( -0.040752   0.285571    -0.023528  -0.494623     0.100261  -0.000000   )
+ ( -0.040752   0.285571    -0.023528  -0.494623    -0.100261   0.000000   )
+     freq (    2) =       5.073569 [THz] =     169.236050 [cm-1]
+ ( -0.000000   0.000000    -0.000000  -0.000000     0.575341   0.154162   )
+ ( -0.392942  -0.070760    -0.226865   0.122560     0.310981  -0.000000   )
+ (  0.392942   0.070760     0.226865  -0.122560     0.310981   0.000000   )
+     freq (    3) =       6.729305 [THz] =     224.465459 [cm-1]
+ (  0.558760   0.150805     0.323227   0.084728     0.000000   0.000000   )
+ ( -0.039871   0.097552    -0.023019  -0.168965    -0.486323  -0.000000   )
+ ( -0.039871   0.097552    -0.023019  -0.168965     0.486323   0.000000   )
+     freq (    4) =       9.058481 [THz] =     302.158394 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000    -0.035943  -0.009631   )
+ (  0.040642  -0.345567     0.023465   0.598539    -0.139425  -0.000000   )
+ ( -0.040642   0.345567    -0.023465  -0.598539    -0.139425   0.000000   )
+     freq (    5) =       9.501585 [THz] =     316.938753 [cm-1]
+ (  0.000000   0.000000     0.000000  -0.000000    -0.066166  -0.017729   )
+ (  0.278176  -0.048915     0.160605   0.084723     0.620409  -0.000000   )
+ ( -0.278176   0.048915    -0.160605  -0.084723     0.620409   0.000000   )
+     freq (    6) =      10.307967 [THz] =     343.836770 [cm-1]
+ (  0.044913  -0.041379    -0.004908   0.091199     0.000000  -0.000000   )
+ (  0.578468   0.098923     0.333979  -0.171340     0.093029   0.000000   )
+ (  0.578468   0.098923     0.333979  -0.171340    -0.093029   0.000000   )
+     freq (    7) =      10.708730 [THz] =     357.204784 [cm-1]
+ (  0.045636   0.230538     0.152390  -0.337291     0.000000   0.000000   )
+ (  0.225347  -0.289877     0.130103   0.502082    -0.008228  -0.000000   )
+ (  0.225347  -0.289877     0.130103   0.502082     0.008228   0.000000   )
+     freq (    8) =      11.191948 [THz] =     373.323187 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000    -0.384259  -0.102962   )
+ ( -0.520795  -0.028274    -0.300681   0.048972     0.236724  -0.000000   )
+ (  0.520795   0.028274     0.300681  -0.048972     0.236724   0.000000   )
+     freq (    9) =      11.693607 [THz] =     390.056760 [cm-1]
+ (  0.270210   0.051579     0.143984   0.074647     0.000000   0.000000   )
+ ( -0.107800  -0.005530    -0.062238   0.009578     0.658327  -0.000000   )
+ ( -0.107800  -0.005530    -0.062238   0.009578    -0.658327   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4500      0.3753      0.0000
  **************************************************************************
-     freq (    1) =       4.928948 [THz] =     164.411996 [cm-1]
- (  0.153222  -0.248702    -0.114125   0.479913     0.000000  -0.000000   )
- (  0.049719  -0.282264     0.028705   0.488896    -0.116949  -0.000000   )
- (  0.049719  -0.282264     0.028705   0.488896     0.116949   0.000000   )
-     freq (    2) =       5.080167 [THz] =     169.456121 [cm-1]
- (  0.000000  -0.000000    -0.000000   0.000000    -0.568015  -0.184559   )
- (  0.396620   0.085078     0.228989  -0.147360    -0.288013  -0.000000   )
- ( -0.396620  -0.085078    -0.228989   0.147360    -0.288013   0.000000   )
-     freq (    3) =       6.735171 [THz] =     224.661106 [cm-1]
- (  0.553259   0.180315     0.319798   0.102956    -0.000000  -0.000000   )
- ( -0.047238   0.115584    -0.027273  -0.200197    -0.466740   0.000000   )
- ( -0.047238   0.115584    -0.027273  -0.200197     0.466740   0.000000   )
-     freq (    4) =       9.069019 [THz] =     302.509918 [cm-1]
- (  0.000000  -0.000000     0.000000   0.000000    -0.048582  -0.015785   )
- (  0.067399  -0.345263     0.038914   0.598014    -0.125743   0.000000   )
- ( -0.067399   0.345263    -0.038914  -0.598014    -0.125743   0.000000   )
-     freq (    5) =       9.608593 [THz] =     320.508157 [cm-1]
- ( -0.000000  -0.000000    -0.000000   0.000000    -0.045834  -0.014892   )
- (  0.281034  -0.035790     0.162255   0.061990     0.623224   0.000000   )
- ( -0.281034   0.035790    -0.162255  -0.061990     0.623224   0.000000   )
-     freq (    6) =      10.245340 [THz] =     341.747752 [cm-1]
- (  0.036397  -0.043413    -0.016478   0.090323     0.000000  -0.000000   )
- (  0.575642   0.107056     0.332347  -0.185428     0.080736   0.000000   )
- (  0.575642   0.107056     0.332347  -0.185428    -0.080736   0.000000   )
-     freq (    7) =      10.712605 [THz] =     357.334026 [cm-1]
- (  0.049958   0.236677     0.178462  -0.323835    -0.000000   0.000000   )
- (  0.239810  -0.285274     0.138454   0.494109    -0.013506   0.000000   )
- (  0.239810  -0.285274     0.138454   0.494109     0.013506   0.000000   )
-     freq (    8) =      11.162110 [THz] =     372.327917 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000     0.379304   0.123243   )
- (  0.513066   0.034482     0.296219  -0.059725    -0.254423  -0.000000   )
- ( -0.513066  -0.034482    -0.296219   0.059725    -0.254423   0.000000   )
-     freq (    9) =      11.769007 [THz] =     392.571831 [cm-1]
- (  0.258788   0.058174     0.131825   0.087713     0.000000  -0.000000   )
- ( -0.091729  -0.004960    -0.052960   0.008591     0.664055   0.000000   )
- ( -0.091729  -0.004960    -0.052960   0.008591    -0.664055   0.000000   )
+     freq (    1) =       4.966620 [THz] =     165.668607 [cm-1]
+ (  0.160306  -0.247676    -0.110901   0.483171     0.000000  -0.000000   )
+ (  0.048996  -0.280323     0.028288   0.485534    -0.126797  -0.000000   )
+ (  0.048996  -0.280323     0.028288   0.485534     0.126797   0.000000   )
+     freq (    2) =       5.083851 [THz] =     169.579011 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.565515  -0.183747   )
+ (  0.390946   0.083577     0.225713  -0.144760    -0.302471  -0.000000   )
+ ( -0.390946  -0.083577    -0.225713   0.144760    -0.302471   0.000000   )
+     freq (    3) =       6.691763 [THz] =     223.213178 [cm-1]
+ (  0.540137   0.182229     0.316414   0.091157     0.000000  -0.000000   )
+ ( -0.047867   0.118044    -0.027636  -0.204458    -0.473831  -0.000000   )
+ ( -0.047867   0.118044    -0.027636  -0.204458     0.473831   0.000000   )
+     freq (    4) =       9.102739 [THz] =     303.634678 [cm-1]
+ ( -0.000000   0.000000    -0.000000  -0.000000    -0.039115  -0.012709   )
+ (  0.043235  -0.340559     0.024962   0.589865    -0.180943  -0.000000   )
+ ( -0.043235   0.340559    -0.024962  -0.589865    -0.180943   0.000000   )
+     freq (    5) =       9.488291 [THz] =     316.495323 [cm-1]
+ (  0.000000   0.000000     0.000000  -0.000000    -0.067953  -0.022079   )
+ (  0.277200  -0.066625     0.160041   0.115398     0.614198  -0.000000   )
+ ( -0.277200   0.066625    -0.160041  -0.115398     0.614198   0.000000   )
+     freq (    6) =      10.280613 [THz] =     342.924329 [cm-1]
+ (  0.040849  -0.043594    -0.015012   0.093618     0.000000  -0.000000   )
+ (  0.573348   0.109155     0.331022  -0.189063     0.088074   0.000000   )
+ (  0.573348   0.109155     0.331022  -0.189063    -0.088074   0.000000   )
+     freq (    7) =      10.738415 [THz] =     358.194983 [cm-1]
+ (  0.049328   0.234786     0.176954  -0.321405    -0.000000   0.000000   )
+ (  0.244275  -0.284685     0.141032   0.493088    -0.013119  -0.000000   )
+ (  0.244275  -0.284685     0.141032   0.493088     0.013119   0.000000   )
+     freq (    8) =      11.173254 [THz] =     372.699620 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000    -0.377738  -0.122735   )
+ ( -0.522074  -0.034703    -0.301419   0.060107     0.229986  -0.000000   )
+ (  0.522074   0.034703     0.301419  -0.060107     0.229986   0.000000   )
+     freq (    9) =      11.668417 [THz] =     389.216493 [cm-1]
+ (  0.267017   0.060913     0.136620   0.089158     0.000000   0.000000   )
+ ( -0.100918  -0.006261    -0.058265   0.010845     0.659888  -0.000000   )
+ ( -0.100918  -0.006261    -0.058265   0.010845    -0.659888   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4417      0.3897      0.0000
  **************************************************************************
-     freq (    1) =       5.029406 [THz] =     167.762910 [cm-1]
- (  0.186374  -0.236255    -0.130215   0.483136    -0.000000   0.000000   )
- (  0.058057  -0.275714     0.033519   0.477550    -0.144807   0.000000   )
- (  0.058057  -0.275714     0.033519   0.477550     0.144807   0.000000   )
-     freq (    2) =       5.090707 [THz] =     169.807703 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000    -0.556372  -0.213571   )
- (  0.394124   0.097400     0.227548  -0.168701    -0.278137   0.000000   )
- ( -0.394124  -0.097400    -0.227548   0.168701    -0.278137   0.000000   )
-     freq (    3) =       6.694295 [THz] =     223.297632 [cm-1]
- (  0.530567   0.211678     0.312513   0.106085    -0.000000  -0.000000   )
- ( -0.057081   0.135936    -0.032956  -0.235448    -0.451805   0.000000   )
- ( -0.057081   0.135936    -0.032956  -0.235448     0.451805   0.000000   )
-     freq (    4) =       9.123095 [THz] =     304.313689 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000    -0.052522  -0.020161   )
- (  0.075498  -0.341559     0.043589   0.591596    -0.155464  -0.000000   )
- ( -0.075498   0.341559    -0.043589  -0.591596    -0.155464   0.000000   )
-     freq (    5) =       9.591900 [THz] =     319.951350 [cm-1]
- ( -0.000000   0.000000     0.000000   0.000000    -0.047335  -0.018170   )
- (  0.278079  -0.047150     0.160549   0.081666     0.621867  -0.000000   )
- ( -0.278079   0.047150    -0.160549  -0.081666     0.621867   0.000000   )
-     freq (    6) =      10.214481 [THz] =     340.718408 [cm-1]
- (  0.032809  -0.044788    -0.025394   0.089642     0.000000   0.000000   )
- (  0.570902   0.116102     0.329610  -0.201096     0.075016   0.000000   )
- (  0.570902   0.116102     0.329610  -0.201096    -0.075016   0.000000   )
-     freq (    7) =      10.744423 [THz] =     358.395383 [cm-1]
- (  0.052590   0.241946     0.201703  -0.306670     0.000000   0.000000   )
- (  0.254953  -0.280625     0.147198   0.486056    -0.017716  -0.000000   )
- (  0.254953  -0.280625     0.147198   0.486056     0.017716   0.000000   )
-     freq (    8) =      11.139334 [THz] =     371.568186 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.371791   0.142717   )
- (  0.514843   0.041376     0.297245  -0.071665    -0.245839  -0.000000   )
- ( -0.514843  -0.041376    -0.297245   0.071665    -0.245839   0.000000   )
-     freq (    9) =      11.741654 [THz] =     391.659434 [cm-1]
- (  0.255036   0.066498     0.122983   0.101597     0.000000   0.000000   )
- ( -0.084702  -0.005300    -0.048902   0.009180     0.665482   0.000000   )
- ( -0.084702  -0.005300    -0.048902   0.009180    -0.665482   0.000000   )
+     freq (    1) =       5.061707 [THz] =     168.840366 [cm-1]
+ ( -0.195269   0.233970     0.125953  -0.486728     0.000000  -0.000000   )
+ ( -0.056968   0.273003    -0.032890  -0.472855     0.157259  -0.000000   )
+ ( -0.056968   0.273003    -0.032890  -0.472855    -0.157259   0.000000   )
+     freq (    2) =       5.096894 [THz] =     170.014083 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000     0.554242   0.212754   )
+ ( -0.388790  -0.095786    -0.224468   0.165907     0.292459  -0.000000   )
+ (  0.388790   0.095786     0.224468  -0.165907     0.292459   0.000000   )
+     freq (    3) =       6.654764 [THz] =     221.979044 [cm-1]
+ (  0.516580   0.214042     0.310413   0.091884     0.000000  -0.000000   )
+ ( -0.057856   0.139154    -0.033403  -0.241022    -0.457545  -0.000000   )
+ ( -0.057856   0.139154    -0.033403  -0.241022     0.457545   0.000000   )
+     freq (    4) =       9.150345 [THz] =     305.222662 [cm-1]
+ (  0.000000  -0.000000     0.000000   0.000000    -0.039500  -0.015163   )
+ (  0.040365  -0.332260     0.023305   0.575491    -0.235255   0.000000   )
+ ( -0.040365   0.332260    -0.023305  -0.575491    -0.235255   0.000000   )
+     freq (    5) =       9.474834 [THz] =     316.046448 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000    -0.070560  -0.027085   )
+ (  0.277221  -0.091550     0.160054   0.158570     0.600957   0.000000   )
+ ( -0.277221   0.091550    -0.160054  -0.158570     0.600957   0.000000   )
+     freq (    6) =      10.250090 [THz] =     341.906194 [cm-1]
+ (  0.036867  -0.044802    -0.024265   0.092796     0.000000  -0.000000   )
+ (  0.568728   0.118049     0.328355  -0.204468     0.081889   0.000000   )
+ (  0.568728   0.118049     0.328355  -0.204468    -0.081889   0.000000   )
+     freq (    7) =      10.769986 [THz] =     359.248066 [cm-1]
+ (  0.051577   0.239926     0.199858  -0.304554    -0.000000   0.000000   )
+ (  0.259105  -0.280046     0.149594   0.485053    -0.018002  -0.000000   )
+ (  0.259105  -0.280046     0.149594   0.485053     0.018002   0.000000   )
+     freq (    8) =      11.151502 [THz] =     371.974081 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000    -0.370176  -0.142097   )
+ ( -0.523358  -0.041598    -0.302161   0.072050     0.221951   0.000000   )
+ (  0.523358   0.041598     0.302161  -0.072050     0.221951   0.000000   )
+     freq (    9) =      11.640132 [THz] =     388.273011 [cm-1]
+ (  0.263266   0.069700     0.127768   0.103359    -0.000000  -0.000000   )
+ ( -0.093011  -0.006787    -0.053700   0.011755     0.661584   0.000000   )
+ ( -0.093011  -0.006787    -0.053700   0.011755    -0.661584   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4333      0.4041      0.0000
  **************************************************************************
-     freq (    1) =       5.103875 [THz] =     170.246937 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000     0.543371   0.241924   )
- ( -0.391493  -0.109041    -0.226028   0.188864     0.266824   0.000000   )
- (  0.391493   0.109041     0.226028  -0.188864     0.266824   0.000000   )
-     freq (    2) =       5.130250 [THz] =     171.126731 [cm-1]
- ( -0.223361   0.219368     0.144620  -0.487814    -0.000000  -0.000000   )
- ( -0.065912   0.266664    -0.038054  -0.461876     0.176985   0.000000   )
- ( -0.065912   0.266664    -0.038054  -0.461876    -0.176985   0.000000   )
-     freq (    3) =       6.656512 [THz] =     222.037330 [cm-1]
- ( -0.502395  -0.243131    -0.306748  -0.102885     0.000000   0.000000   )
- (  0.069144  -0.156834     0.039920   0.271644     0.432598  -0.000000   )
- (  0.069144  -0.156834     0.039920   0.271644    -0.432598   0.000000   )
-     freq (    4) =       9.181050 [THz] =     306.246867 [cm-1]
- (  0.000000  -0.000000     0.000000  -0.000000    -0.054427  -0.024232   )
- (  0.080815  -0.336268     0.046659   0.582434    -0.192903   0.000000   )
- ( -0.080815   0.336268    -0.046659  -0.582434    -0.192903   0.000000   )
-     freq (    5) =       9.574165 [THz] =     319.359777 [cm-1]
- ( -0.000000  -0.000000     0.000000  -0.000000    -0.049355  -0.021974   )
- (  0.276010  -0.062851     0.159355   0.108861     0.617385  -0.000000   )
- ( -0.276010   0.062851    -0.159355  -0.108861     0.617385   0.000000   )
-     freq (    6) =      10.180679 [THz] =     339.590885 [cm-1]
- (  0.029396  -0.045419    -0.033234   0.086541    -0.000000   0.000000   )
- (  0.566314   0.124468     0.326961  -0.215586     0.068230  -0.000000   )
- (  0.566314   0.124468     0.326961  -0.215586    -0.068230   0.000000   )
-     freq (    7) =      10.777358 [THz] =     359.493976 [cm-1]
- (  0.053930   0.247889     0.223248  -0.288372     0.000000  -0.000000   )
- (  0.267460  -0.276353     0.154418   0.478657    -0.021424   0.000000   )
- (  0.267460  -0.276353     0.154418   0.478657     0.021424   0.000000   )
-     freq (    8) =      11.113747 [THz] =     370.714694 [cm-1]
- (  0.000000  -0.000000    -0.000000  -0.000000     0.363318   0.161760   )
- (  0.516508   0.048860     0.298206  -0.084628    -0.235924   0.000000   )
- ( -0.516508  -0.048860    -0.298206   0.084628    -0.235924   0.000000   )
-     freq (    9) =      11.711979 [THz] =     390.669574 [cm-1]
- (  0.250759   0.074184     0.112630   0.115031    -0.000000  -0.000000   )
- ( -0.076929  -0.005420    -0.044415   0.009387     0.666964  -0.000000   )
- ( -0.076929  -0.005420    -0.044415   0.009387    -0.666964   0.000000   )
+     freq (    1) =       5.112905 [THz] =     170.548154 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000    -0.541633  -0.241150   )
+ (  0.386533   0.107364     0.223165  -0.185960    -0.280930  -0.000000   )
+ ( -0.386533  -0.107364    -0.223165   0.185960    -0.280930   0.000000   )
+     freq (    2) =       5.155830 [THz] =     171.979983 [cm-1]
+ (  0.234159  -0.215337    -0.139052   0.491638     0.000000  -0.000000   )
+ (  0.064272  -0.262856     0.037108   0.455279    -0.192349  -0.000000   )
+ (  0.064272  -0.262856     0.037108   0.455279     0.192349   0.000000   )
+     freq (    3) =       6.622148 [THz] =     220.891083 [cm-1]
+ ( -0.487179  -0.245850    -0.306110  -0.086157     0.000000   0.000000   )
+ (  0.070124  -0.160829     0.040486   0.278563     0.436491  -0.000000   )
+ (  0.070124  -0.160829     0.040486   0.278563    -0.436491   0.000000   )
+     freq (    4) =       9.197533 [THz] =     306.796665 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.035699   0.015894   )
+ ( -0.027711   0.316977    -0.015999  -0.549019     0.310348  -0.000000   )
+ (  0.027711  -0.316977     0.015999   0.549019     0.310348   0.000000   )
+     freq (    5) =       9.464049 [THz] =     315.686690 [cm-1]
+ (  0.000000   0.000000     0.000000   0.000000     0.074268   0.033066   )
+ ( -0.278776   0.128175    -0.160952  -0.222006    -0.572153  -0.000000   )
+ (  0.278776  -0.128175     0.160952   0.222006    -0.572153   0.000000   )
+     freq (    6) =      10.216680 [THz] =     340.791776 [cm-1]
+ ( -0.033012   0.045299     0.032424  -0.089480     0.000000   0.000000   )
+ ( -0.564311  -0.126242    -0.325805   0.218659    -0.074538   0.000000   )
+ ( -0.564311  -0.126242    -0.325805   0.218659     0.074538   0.000000   )
+     freq (    7) =      10.802629 [THz] =     360.336918 [cm-1]
+ ( -0.052546  -0.245724    -0.221120   0.286636    -0.000000   0.000000   )
+ ( -0.271264   0.275810    -0.156615  -0.477717     0.022477  -0.000000   )
+ ( -0.271264   0.275810    -0.156615  -0.477717    -0.022477   0.000000   )
+     freq (    8) =      11.126962 [THz] =     371.155501 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000    -0.361651  -0.161017   )
+ ( -0.524500  -0.049075    -0.302820   0.085001     0.212620  -0.000000   )
+ (  0.524500   0.049075     0.302820  -0.085001     0.212620   0.000000   )
+     freq (    9) =      11.609456 [THz] =     387.249768 [cm-1]
+ ( -0.258973  -0.077845    -0.117375  -0.117137     0.000000   0.000000   )
+ (  0.084227   0.007072     0.048628  -0.012250    -0.663347   0.000000   )
+ (  0.084227   0.007072     0.048628  -0.012250     0.663347   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4250      0.4186      0.0000
  **************************************************************************
-     freq (    1) =       5.119793 [THz] =     170.777927 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000     0.529118   0.269599   )
- ( -0.388779  -0.119998    -0.224461   0.207843     0.254057  -0.000000   )
- (  0.388779   0.119998     0.224461  -0.207843     0.254057   0.000000   )
-     freq (    2) =       5.225860 [THz] =     174.315938 [cm-1]
- ( -0.264399   0.196632     0.156887  -0.493978    -0.000000  -0.000000   )
- ( -0.072728   0.254249    -0.041989  -0.440372     0.213959  -0.000000   )
- ( -0.072728   0.254249    -0.041989  -0.440372    -0.213959   0.000000   )
-     freq (    3) =       6.625919 [THz] =     221.016855 [cm-1]
- ( -0.467842  -0.274013    -0.303399  -0.092867     0.000000   0.000000   )
- (  0.083720  -0.178037     0.048336   0.308370     0.408103   0.000000   )
- (  0.083720  -0.178037     0.048336   0.308370    -0.408103   0.000000   )
-     freq (    4) =       9.240532 [THz] =     308.230967 [cm-1]
- (  0.000000  -0.000000    -0.000000   0.000000     0.053651   0.027336   )
- ( -0.080845   0.327861    -0.046676  -0.567872     0.243927   0.000000   )
- (  0.080845  -0.327861     0.046676   0.567872     0.243927   0.000000   )
-     freq (    5) =       9.556744 [THz] =     318.778651 [cm-1]
- ( -0.000000   0.000000    -0.000000  -0.000000     0.052260   0.026628   )
- ( -0.276047   0.085978    -0.159376  -0.148917    -0.605895   0.000000   )
- (  0.276047  -0.085978     0.159376   0.148917    -0.605895   0.000000   )
-     freq (    6) =      10.144265 [THz] =     338.376268 [cm-1]
- ( -0.026182   0.045461     0.039814  -0.081560     0.000000  -0.000000   )
- ( -0.561590  -0.132602    -0.324234   0.229674    -0.060507   0.000000   )
- ( -0.561590  -0.132602    -0.324234   0.229674     0.060507   0.000000   )
-     freq (    7) =      10.810623 [THz] =     360.603571 [cm-1]
- ( -0.054100  -0.254308    -0.243051   0.268889     0.000000   0.000000   )
- ( -0.278292   0.272332    -0.160672  -0.471692     0.024351   0.000000   )
- ( -0.278292   0.272332    -0.160672  -0.471692    -0.024351   0.000000   )
-     freq (    8) =      11.085681 [THz] =     369.778515 [cm-1]
- (  0.000000  -0.000000     0.000000   0.000000    -0.353966  -0.180355   )
- ( -0.517871  -0.057068    -0.298993   0.098844     0.224669  -0.000000   )
- (  0.517871   0.057068     0.298993  -0.098844     0.224669   0.000000   )
-     freq (    9) =      11.680726 [THz] =     389.627074 [cm-1]
- (  0.245987   0.081138     0.100731   0.127880     0.000000   0.000000   )
- ( -0.068589  -0.005293    -0.039600   0.009167     0.668445  -0.000000   )
- ( -0.068589  -0.005293    -0.039600   0.009167    -0.668445   0.000000   )
+     freq (    1) =       5.131976 [THz] =     171.184280 [cm-1]
+ ( -0.000000  -0.000000     0.000000   0.000000     0.527780   0.268917   )
+ ( -0.384223  -0.118306    -0.221831   0.204912     0.267851   0.000000   )
+ (  0.384223   0.118306     0.221831  -0.204912     0.267851   0.000000   )
+     freq (    2) =       5.243151 [THz] =     174.892707 [cm-1]
+ (  0.276864  -0.190342    -0.149747   0.497721     0.000000  -0.000000   )
+ (  0.070292  -0.248967     0.040583   0.431224    -0.232285  -0.000000   )
+ (  0.070292  -0.248967     0.040583   0.431224     0.232285   0.000000   )
+     freq (    3) =       6.598281 [THz] =     220.094975 [cm-1]
+ (  0.451110   0.276829     0.304333   0.073699    -0.000000  -0.000000   )
+ ( -0.084933   0.182667    -0.049036  -0.316388    -0.409660  -0.000000   )
+ ( -0.084933   0.182667    -0.049036  -0.316388     0.409660   0.000000   )
+     freq (    4) =       9.237694 [THz] =     308.136293 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000    -0.025829  -0.013160   )
+ ( -0.000549  -0.287051    -0.000317   0.497187    -0.412293  -0.000000   )
+ (  0.000549   0.287051     0.000317  -0.497187    -0.412293   0.000000   )
+     freq (    5) =       9.461631 [THz] =     315.606046 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000    -0.078682  -0.040091   )
+ (  0.280854  -0.180269     0.162152   0.312234     0.510825  -0.000000   )
+ ( -0.280854   0.180269    -0.162152  -0.312234     0.510825   0.000000   )
+     freq (    6) =      10.180711 [THz] =     339.591959 [cm-1]
+ (  0.029318  -0.045250    -0.039299   0.084225    -0.000000  -0.000000   )
+ (  0.559787   0.134196     0.323193  -0.232436     0.066155   0.000000   )
+ (  0.559787   0.134196     0.323193  -0.232436    -0.066155   0.000000   )
+     freq (    7) =      10.835596 [THz] =     361.436585 [cm-1]
+ (  0.052378   0.251985     0.240706  -0.267579    -0.000000   0.000000   )
+ (  0.281734  -0.271842     0.162660   0.470843    -0.026222  -0.000000   )
+ (  0.281734  -0.271842     0.162660   0.470843     0.026222   0.000000   )
+     freq (    8) =      11.099988 [THz] =     370.255754 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.352250  -0.179480   )
+ ( -0.525305  -0.057270    -0.303285   0.099194     0.202007   0.000000   )
+ (  0.525305   0.057270     0.303285  -0.099194     0.202007   0.000000   )
+     freq (    9) =      11.577164 [THz] =     386.172639 [cm-1]
+ ( -0.254159  -0.085244    -0.105396  -0.130356    -0.000000  -0.000000   )
+ (  0.074763   0.007085     0.043165  -0.012272    -0.665105  -0.000000   )
+ (  0.074763   0.007085     0.043165  -0.012272     0.665105   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4167      0.4330      0.0000
  **************************************************************************
-     freq (    1) =       5.138444 [THz] =     171.400048 [cm-1]
- (  0.000000  -0.000000    -0.000000   0.000000     0.513696   0.296582   )
- ( -0.386018  -0.130285    -0.222867   0.225660     0.239795  -0.000000   )
- (  0.386018   0.130285     0.222867  -0.225660     0.239795   0.000000   )
-     freq (    2) =       5.310506 [THz] =     177.139398 [cm-1]
- ( -0.308754   0.166623     0.166623  -0.501153     0.000000   0.000000   )
- ( -0.077715   0.237541    -0.044869  -0.411434     0.255418  -0.000000   )
- ( -0.077715   0.237541    -0.044869  -0.411434    -0.255418   0.000000   )
-     freq (    3) =       6.606856 [THz] =     220.380998 [cm-1]
- ( -0.426373  -0.303183    -0.303182  -0.076288    -0.000000  -0.000000   )
- (  0.101004  -0.198850     0.058315   0.344418     0.377499   0.000000   )
- (  0.101004  -0.198850     0.058315   0.344418    -0.377499   0.000000   )
-     freq (    4) =       9.297763 [THz] =     310.139980 [cm-1]
- (  0.000000  -0.000000    -0.000000   0.000000     0.048914   0.028241   )
- ( -0.070138   0.312263    -0.040495  -0.540855     0.319081   0.000000   )
- (  0.070138  -0.312263     0.040495   0.540855     0.319081   0.000000   )
-     freq (    5) =       9.542409 [THz] =     318.300498 [cm-1]
- (  0.000000   0.000000     0.000000  -0.000000    -0.056648  -0.032706   )
- (  0.280021  -0.122162     0.161671   0.211590     0.577596  -0.000000   )
- ( -0.280021   0.122162    -0.161671  -0.211590     0.577596   0.000000   )
-     freq (    6) =      10.105667 [THz] =     337.088770 [cm-1]
- (  0.023186  -0.044970    -0.044970   0.075113     0.000000  -0.000000   )
- (  0.556451   0.140827     0.321267  -0.243920     0.052039   0.000000   )
- (  0.556451   0.140827     0.321267  -0.243920    -0.052039   0.000000   )
-     freq (    7) =      10.843480 [THz] =     361.699573 [cm-1]
- ( -0.053216  -0.261042    -0.261041   0.248209     0.000000  -0.000000   )
- ( -0.288108   0.268455    -0.166340  -0.464977     0.026277   0.000000   )
- ( -0.288108   0.268455    -0.166340  -0.464977    -0.026277   0.000000   )
-     freq (    8) =      11.055542 [THz] =     368.773174 [cm-1]
- (  0.000000  -0.000000    -0.000000  -0.000000    -0.343819  -0.198504   )
- ( -0.518690  -0.066151    -0.299466   0.114577     0.212061   0.000000   )
- (  0.518690   0.066151     0.299466  -0.114577     0.212061   0.000000   )
-     freq (    9) =      11.648691 [THz] =     388.558498 [cm-1]
- (  0.240758   0.087271     0.087271   0.139987     0.000000   0.000000   )
- ( -0.059895  -0.004900    -0.034580   0.008488     0.669869  -0.000000   )
- ( -0.059895  -0.004900    -0.034580   0.008488    -0.669869   0.000000   )
+     freq (    1) =       5.154048 [THz] =     171.920524 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000     0.512758   0.296041   )
+ ( -0.381889  -0.128622    -0.220484   0.222779     0.253167   0.000000   )
+ (  0.381889   0.128622     0.220484  -0.222779     0.253167   0.000000   )
+     freq (    2) =       5.317903 [THz] =     177.386162 [cm-1]
+ (  0.322040  -0.157759    -0.157759   0.504205     0.000000   0.000000   )
+ (  0.074221  -0.230497     0.042852   0.399233    -0.276197  -0.000000   )
+ (  0.074221  -0.230497     0.042852   0.399233     0.276197   0.000000   )
+     freq (    3) =       6.587594 [THz] =     219.738497 [cm-1]
+ (  0.408158   0.305659     0.305659   0.055214    -0.000000  -0.000000   )
+ ( -0.102398   0.203747    -0.059120  -0.352899    -0.376458  -0.000000   )
+ ( -0.102398   0.203747    -0.059120  -0.352899     0.376458   0.000000   )
+     freq (    4) =       9.261482 [THz] =     308.929774 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000    -0.010400  -0.006005   )
+ ( -0.042471  -0.236300    -0.024520   0.409284    -0.523614  -0.000000   )
+ (  0.042471   0.236300     0.024520  -0.409284    -0.523614   0.000000   )
+     freq (    5) =       9.476063 [THz] =     316.087439 [cm-1]
+ (  0.000000   0.000000     0.000000  -0.000000    -0.081210  -0.046887   )
+ (  0.279224  -0.238877     0.161211   0.413746     0.404228  -0.000000   )
+ ( -0.279224   0.238877    -0.161211  -0.413746     0.404228   0.000000   )
+     freq (    6) =      10.142608 [THz] =     338.320990 [cm-1]
+ (  0.025819  -0.044716    -0.044716   0.077452     0.000000  -0.000000   )
+ (  0.554860   0.142242     0.320349  -0.246371     0.056948   0.000000   )
+ (  0.554860   0.142242     0.320349  -0.246371    -0.056948   0.000000   )
+     freq (    7) =      10.868190 [THz] =     362.523788 [cm-1]
+ (  0.051207   0.258554     0.258554  -0.247346     0.000000   0.000000   )
+ (  0.291184  -0.268029     0.168116   0.464240    -0.028972  -0.000000   )
+ (  0.291184  -0.268029     0.168116   0.464240     0.028972   0.000000   )
+     freq (    8) =      11.071029 [THz] =     369.289774 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000    -0.342069  -0.197494   )
+ ( -0.525527  -0.066337    -0.303413   0.114899     0.190136   0.000000   )
+ (  0.525527   0.066337     0.303413  -0.114899     0.190136   0.000000   )
+     freq (    9) =      11.544086 [THz] =     385.069269 [cm-1]
+ ( -0.248858  -0.091797    -0.091797  -0.142859     0.000000   0.000000   )
+ (  0.064866   0.006797     0.037450  -0.011773    -0.666790   0.000000   )
+ (  0.064866   0.006797     0.037450  -0.011773     0.666790   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4083      0.4474      0.0000
  **************************************************************************
-     freq (    1) =       5.159638 [THz] =     172.106995 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000     0.497165   0.322863   )
- ( -0.383225  -0.139923    -0.221255   0.242354     0.223974  -0.000000   )
- (  0.383225   0.139923     0.221255  -0.242354     0.223974   0.000000   )
-     freq (    2) =       5.379094 [THz] =     179.427261 [cm-1]
- (  0.354114  -0.128550    -0.173739   0.508138     0.000000   0.000000   )
- (  0.079971  -0.215947     0.046171   0.374031    -0.299641   0.000000   )
- (  0.079971  -0.215947     0.046171   0.374031     0.299641   0.000000   )
-     freq (    3) =       6.603152 [THz] =     220.257458 [cm-1]
- (  0.378488   0.329111     0.306410   0.054674    -0.000000  -0.000000   )
- ( -0.120965   0.218037    -0.069839  -0.377651    -0.340746  -0.000000   )
- ( -0.120965   0.218037    -0.069839  -0.377651     0.340746   0.000000   )
-     freq (    4) =       9.345666 [THz] =     311.737865 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000     0.037931   0.024633   )
- ( -0.038883   0.279274    -0.022450  -0.483717     0.430100  -0.000000   )
- (  0.038883  -0.279274     0.022450   0.483717     0.430100   0.000000   )
-     freq (    5) =       9.537247 [THz] =     318.128310 [cm-1]
- (  0.000000  -0.000000     0.000000  -0.000000    -0.062668  -0.040697   )
- (  0.288600  -0.178118     0.166624   0.308509     0.509167   0.000000   )
- ( -0.288600   0.178118    -0.166624  -0.308509     0.509167   0.000000   )
-     freq (    6) =      10.065448 [THz] =     335.747216 [cm-1]
- (  0.020423  -0.043929    -0.048539   0.067538    -0.000000   0.000000   )
- (  0.550633   0.149374     0.317907  -0.258725     0.043074  -0.000000   )
- (  0.550633   0.149374     0.317907  -0.258725    -0.043074   0.000000   )
-     freq (    7) =      10.875242 [THz] =     362.759015 [cm-1]
- ( -0.051392  -0.267964    -0.277133   0.226349    -0.000000  -0.000000   )
- ( -0.297362   0.264636    -0.171682  -0.458363     0.027040   0.000000   )
- ( -0.297362   0.264636    -0.171682  -0.458363    -0.027040   0.000000   )
-     freq (    8) =      11.023824 [THz] =     367.715191 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000    -0.332963  -0.216229   )
- ( -0.518662  -0.076285    -0.299450   0.132130     0.198070  -0.000000   )
- (  0.518662   0.076285     0.299450  -0.132130     0.198070   0.000000   )
-     freq (    9) =      11.616701 [THz] =     387.491442 [cm-1]
- (  0.235123   0.092501     0.072256   0.151175    -0.000000  -0.000000   )
- ( -0.051094  -0.004235    -0.029499   0.007336     0.671186  -0.000000   )
- ( -0.051094  -0.004235    -0.029499   0.007336    -0.671186   0.000000   )
+     freq (    1) =       5.178884 [THz] =     172.748979 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.496617  -0.322507   )
+ (  0.379538   0.138329     0.219127  -0.239593    -0.236801   0.000000   )
+ ( -0.379538  -0.138329    -0.219127   0.239593    -0.236801   0.000000   )
+     freq (    2) =       5.375373 [THz] =     179.303139 [cm-1]
+ ( -0.366647   0.117372     0.163297  -0.509655    -0.000000  -0.000000   )
+ ( -0.075269   0.207191    -0.043457  -0.358865     0.321596  -0.000000   )
+ ( -0.075269   0.207191    -0.043457  -0.358865    -0.321596   0.000000   )
+     freq (    3) =       6.593585 [THz] =     219.938315 [cm-1]
+ (  0.359414   0.330758     0.310202   0.032828     0.000000   0.000000   )
+ ( -0.122388   0.222644    -0.070661  -0.385631    -0.337351   0.000000   )
+ ( -0.122388   0.222644    -0.070661  -0.385631     0.337351   0.000000   )
+     freq (    4) =       9.264372 [THz] =     309.026180 [cm-1]
+ (  0.000000   0.000000     0.000000  -0.000000     0.004062   0.002638   )
+ ( -0.078753  -0.178512    -0.045468   0.309192    -0.603534   0.000000   )
+ (  0.078753   0.178512     0.045468  -0.309192    -0.603534   0.000000   )
+     freq (    5) =       9.511059 [THz] =     317.254783 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000    -0.079233  -0.051455   )
+ (  0.274077  -0.280687     0.158239   0.486164     0.283266   0.000000   )
+ ( -0.274077   0.280687    -0.158239  -0.486164     0.283266   0.000000   )
+     freq (    6) =      10.102942 [THz] =     336.997868 [cm-1]
+ ( -0.022542   0.043677     0.048501  -0.069509    -0.000000   0.000000   )
+ ( -0.549250  -0.150614    -0.317109   0.260872    -0.047190  -0.000000   )
+ ( -0.549250  -0.150614    -0.317109   0.260872     0.047190   0.000000   )
+     freq (    7) =      10.899756 [THz] =     363.576730 [cm-1]
+ ( -0.049165  -0.265320    -0.274584   0.225929     0.000000   0.000000   )
+ ( -0.300073   0.264284    -0.173248  -0.457754     0.030501  -0.000000   )
+ ( -0.300073   0.264284    -0.173248  -0.457754    -0.030501   0.000000   )
+     freq (    8) =      11.040625 [THz] =     368.275624 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000    -0.331202  -0.215085   )
+ ( -0.524857  -0.076456    -0.303026   0.132426     0.177031  -0.000000   )
+ (  0.524857   0.076456     0.303026  -0.132426     0.177031   0.000000   )
+     freq (    9) =      11.511080 [THz] =     383.968311 [cm-1]
+ ( -0.243112  -0.097402    -0.076566  -0.154470     0.000000   0.000000   )
+ (  0.054830   0.006185     0.031656  -0.010714    -0.668342   0.000000   )
+ (  0.054830   0.006185     0.031656  -0.010714     0.668342   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4000      0.4619      0.0000
  **************************************************************************
-     freq (    1) =       5.182994 [THz] =     172.886066 [cm-1]
- (  0.000000  -0.000000     0.000000   0.000000     0.479564   0.348423   )
- ( -0.380392  -0.148940    -0.219619   0.257972     0.206511   0.000000   )
- (  0.380392   0.148940     0.219619  -0.257972     0.206511   0.000000   )
-     freq (    2) =       5.428368 [THz] =     181.070871 [cm-1]
- (  0.396551  -0.083166    -0.178783   0.513178    -0.000000  -0.000000   )
- (  0.078827  -0.189805     0.045511   0.328752    -0.343320  -0.000000   )
- (  0.078827  -0.189805     0.045511   0.328752     0.343320   0.000000   )
-     freq (    3) =       6.616893 [THz] =     220.715779 [cm-1]
- (  0.326248   0.350367     0.312821   0.030978     0.000000   0.000000   )
- ( -0.143294   0.234060    -0.082731  -0.405404    -0.299133   0.000000   )
- ( -0.143294   0.234060    -0.082731  -0.405404     0.299133   0.000000   )
-     freq (    4) =       9.373211 [THz] =     312.656670 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000     0.020636   0.014993   )
- (  0.013929   0.218579     0.008042  -0.378589     0.555256   0.000000   )
- ( -0.013929  -0.218579    -0.008042   0.378589     0.555256   0.000000   )
-     freq (    5) =       9.551321 [THz] =     318.597770 [cm-1]
- (  0.000000  -0.000000    -0.000000  -0.000000    -0.066972  -0.048658   )
- (  0.295302  -0.243283     0.170493   0.421378     0.378889  -0.000000   )
- ( -0.295302   0.243283    -0.170493  -0.421378     0.378889   0.000000   )
-     freq (    6) =      10.024346 [THz] =     334.376199 [cm-1]
- ( -0.017896   0.042269     0.050366  -0.059140    -0.000000   0.000000   )
- ( -0.543880  -0.158408    -0.314009   0.274372    -0.033915  -0.000000   )
- ( -0.543880  -0.158408    -0.314009   0.274372     0.033915   0.000000   )
-     freq (    7) =      10.905271 [THz] =     363.760670 [cm-1]
- ( -0.048730  -0.274976    -0.291228   0.203360     0.000000  -0.000000   )
- ( -0.306368   0.260802    -0.176882  -0.451722     0.026528   0.000000   )
- ( -0.306368   0.260802    -0.176882  -0.451722    -0.026528   0.000000   )
-     freq (    8) =      10.991134 [THz] =     366.624766 [cm-1]
- (  0.000000  -0.000000    -0.000000  -0.000000    -0.321473  -0.233564   )
- ( -0.517409  -0.087665    -0.298726   0.151839     0.182651   0.000000   )
- (  0.517409   0.087665     0.298726  -0.151839     0.182651   0.000000   )
-     freq (    9) =      11.585591 [THz] =     386.453712 [cm-1]
- (  0.229146   0.096762     0.055730   0.161252     0.000000   0.000000   )
- ( -0.042461  -0.003306    -0.024515   0.005727     0.672356   0.000000   )
- ( -0.042461  -0.003306    -0.024515   0.005727    -0.672356   0.000000   )
+     freq (    1) =       5.206046 [THz] =     173.655013 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000    -0.479386  -0.348294   )
+ (  0.377156   0.147451     0.217751  -0.255393    -0.218655   0.000000   )
+ ( -0.377156  -0.147451    -0.217751   0.255393    -0.218655   0.000000   )
+     freq (    2) =       5.413203 [THz] =     180.565008 [cm-1]
+ ( -0.406439   0.070745     0.167322  -0.512434     0.000000   0.000000   )
+ ( -0.073049   0.179938    -0.042175  -0.311661     0.364669  -0.000000   )
+ ( -0.073049   0.179938    -0.042175  -0.311661    -0.364669   0.000000   )
+     freq (    3) =       6.617478 [THz] =     220.735308 [cm-1]
+ (  0.307524   0.350900     0.317535   0.009918     0.000000   0.000000   )
+ ( -0.144537   0.237836    -0.083448  -0.411944    -0.294223   0.000000   )
+ ( -0.144537   0.237836    -0.083448  -0.411944     0.294223   0.000000   )
+     freq (    4) =       9.251916 [THz] =     308.610690 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.012793   0.009295   )
+ ( -0.097219  -0.132695    -0.056129   0.229835    -0.645632   0.000000   )
+ (  0.097219   0.132695     0.056129  -0.229835    -0.645632   0.000000   )
+     freq (    5) =       9.560305 [THz] =     318.897446 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000    -0.074047  -0.053798   )
+ (  0.272990  -0.300341     0.157612   0.520206     0.188751   0.000000   )
+ ( -0.272990   0.300341    -0.157612  -0.520206     0.188751   0.000000   )
+     freq (    6) =      10.062454 [THz] =     335.647349 [cm-1]
+ (  0.019511  -0.042059    -0.050491   0.060717     0.000000  -0.000000   )
+ (  0.542693   0.159479     0.313324  -0.276227     0.037212   0.000000   )
+ (  0.542693   0.159479     0.313324  -0.276227    -0.037212   0.000000   )
+     freq (    7) =      10.929684 [THz] =     364.575031 [cm-1]
+ ( -0.046380  -0.272199    -0.288697   0.203347    -0.000000  -0.000000   )
+ ( -0.308722   0.260535    -0.178241  -0.451260     0.030617  -0.000000   )
+ ( -0.308722   0.260535    -0.178241  -0.451260    -0.030617   0.000000   )
+     freq (    8) =      11.009418 [THz] =     367.234650 [cm-1]
+ (  0.000000   0.000000     0.000000  -0.000000    -0.319732  -0.232299   )
+ ( -0.522909  -0.087824    -0.301902   0.152115     0.162707   0.000000   )
+ (  0.522909   0.087824     0.301902  -0.152115     0.162707   0.000000   )
+     freq (    9) =      11.479009 [THz] =     382.898539 [cm-1]
+ ( -0.236979  -0.101965    -0.059716  -0.164995     0.000000   0.000000   )
+ (  0.044991   0.005242     0.025976  -0.009079    -0.669715  -0.000000   )
+ (  0.044991   0.005242     0.025976  -0.009079     0.669715   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3917      0.4763      0.0000
  **************************************************************************
-     freq (    1) =       5.207926 [THz] =     173.717721 [cm-1]
- ( -0.000000   0.000000    -0.000000  -0.000000     0.460905   0.373233   )
- ( -0.377486  -0.157363    -0.217942   0.272561     0.187311  -0.000000   )
- (  0.377486   0.157363     0.217942  -0.272561     0.187311   0.000000   )
-     freq (    2) =       5.458003 [THz] =     182.059377 [cm-1]
- ( -0.431779   0.033112     0.183027  -0.514747     0.000000  -0.000000   )
- ( -0.074246   0.160714    -0.042866  -0.278365     0.382541  -0.000000   )
- ( -0.074246   0.160714    -0.042866  -0.278365    -0.382541   0.000000   )
-     freq (    3) =       6.647272 [THz] =     221.729132 [cm-1]
- ( -0.272938  -0.366293    -0.321661  -0.008858    -0.000000   0.000000   )
- (  0.167537  -0.245650     0.096728   0.425479     0.255136  -0.000000   )
- (  0.167537  -0.245650     0.096728   0.425479    -0.255136   0.000000   )
-     freq (    4) =       9.376573 [THz] =     312.768825 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000     0.005431   0.004398   )
- (  0.058005   0.152307     0.033489  -0.263804     0.634586  -0.000000   )
- ( -0.058005  -0.152307    -0.033489   0.263804     0.634586   0.000000   )
-     freq (    5) =       9.587512 [THz] =     319.804993 [cm-1]
- ( -0.000000  -0.000000    -0.000000   0.000000    -0.064932  -0.052581   )
- (  0.296480  -0.284034     0.171173   0.491960     0.237927   0.000000   )
- ( -0.296480   0.284034    -0.171173  -0.491960     0.237927   0.000000   )
-     freq (    6) =       9.983296 [THz] =     333.006896 [cm-1]
- ( -0.015596   0.039888     0.050313  -0.050221    -0.000000   0.000000   )
- ( -0.535950  -0.168036    -0.309430   0.291049    -0.024914   0.000000   )
- ( -0.535950  -0.168036    -0.309430   0.291049     0.024914   0.000000   )
-     freq (    7) =      10.932989 [THz] =     364.685243 [cm-1]
- ( -0.045317  -0.281994    -0.303219   0.179324     0.000000  -0.000000   )
- ( -0.315345   0.256887    -0.182064  -0.444941     0.024700   0.000000   )
- ( -0.315345   0.256887    -0.182064  -0.444941    -0.024700   0.000000   )
-     freq (    8) =      10.958212 [THz] =     365.526591 [cm-1]
- (  0.000000  -0.000000    -0.000000  -0.000000    -0.309405  -0.250551   )
- ( -0.514454  -0.100492    -0.297020   0.174057     0.165733   0.000000   )
- (  0.514454   0.100492     0.297020  -0.174057     0.165733   0.000000   )
-     freq (    9) =      11.556172 [THz] =     385.472403 [cm-1]
- (  0.222904   0.100014     0.037783   0.170009     0.000000  -0.000000   )
- ( -0.034275  -0.002149    -0.019788   0.003723     0.673354   0.000000   )
- ( -0.034275  -0.002149    -0.019788   0.003723    -0.673354   0.000000   )
+     freq (    1) =       5.234878 [THz] =     174.616725 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.461069  -0.373366   )
+ (  0.374701   0.156009     0.216333  -0.270215    -0.198623   0.000000   )
+ ( -0.374701  -0.156009    -0.216333   0.270215    -0.198623   0.000000   )
+     freq (    2) =       5.432212 [THz] =     181.199072 [cm-1]
+ ( -0.437678   0.021046     0.171388  -0.511547    -0.000000  -0.000000   )
+ ( -0.067850   0.150765    -0.039173  -0.261133     0.401761  -0.000000   )
+ ( -0.067850   0.150765    -0.039173  -0.261133    -0.401761   0.000000   )
+     freq (    3) =       6.657357 [THz] =     222.065522 [cm-1]
+ (  0.255921   0.365818     0.326863  -0.009974    -0.000000  -0.000000   )
+ ( -0.168429   0.248310    -0.097243  -0.430085    -0.249832   0.000000   )
+ ( -0.168429   0.248310    -0.097243  -0.430085     0.249832   0.000000   )
+     freq (    4) =       9.231583 [THz] =     307.932452 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000     0.016623   0.013461   )
+ ( -0.101650  -0.100638    -0.058688   0.174309    -0.667445   0.000000   )
+ (  0.101650   0.100638     0.058688  -0.174309    -0.667445   0.000000   )
+     freq (    5) =       9.615592 [THz] =     320.741635 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000     0.067297   0.054496   )
+ ( -0.279045   0.306989    -0.161108  -0.531721    -0.124336  -0.000000   )
+ (  0.279045  -0.306989     0.161108   0.531721    -0.124336   0.000000   )
+     freq (    6) =      10.022079 [THz] =     334.300581 [cm-1]
+ (  0.016737  -0.039749    -0.050540   0.051395     0.000000   0.000000   )
+ (  0.534942   0.168945     0.308848  -0.292624     0.027401  -0.000000   )
+ (  0.534942   0.168945     0.308848  -0.292624    -0.027401   0.000000   )
+     freq (    7) =      10.957407 [THz] =     365.499768 [cm-1]
+ (  0.042967   0.279132     0.300779  -0.179640     0.000000  -0.000000   )
+ (  0.317360  -0.256715     0.183227   0.444643    -0.029171   0.000000   )
+ (  0.317360  -0.256715     0.183227   0.444643     0.029171   0.000000   )
+     freq (    8) =      10.978154 [THz] =     366.191785 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000    -0.307718  -0.249185   )
+ ( -0.519209  -0.100645    -0.299766   0.174322     0.147150  -0.000000   )
+ (  0.519209   0.100645     0.299766  -0.174322     0.147150   0.000000   )
+     freq (    9) =      11.448711 [THz] =     381.887889 [cm-1]
+ (  0.230536   0.105405     0.041298   0.174223    -0.000000  -0.000000   )
+ ( -0.035711  -0.003979    -0.020618   0.006892     0.670879   0.000000   )
+ ( -0.035711  -0.003979    -0.020618   0.006892    -0.670879   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3833      0.4907      0.0000
  **************************************************************************
-     freq (    1) =       5.233640 [THz] =     174.575431 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000    -0.441183  -0.397243   )
- (  0.374446   0.165215     0.216186  -0.286161    -0.166277  -0.000000   )
- ( -0.374446  -0.165215    -0.216186   0.286161    -0.166277   0.000000   )
-     freq (    2) =       5.470696 [THz] =     182.482785 [cm-1]
- ( -0.457086  -0.018012     0.188044  -0.512333    -0.000000  -0.000000   )
- ( -0.066882   0.131019    -0.038614  -0.226931     0.414516   0.000000   )
- ( -0.066882   0.131019    -0.038614  -0.226931    -0.414516   0.000000   )
-     freq (    3) =       6.690455 [THz] =     223.169555 [cm-1]
- (  0.221795   0.377273     0.331968  -0.008652     0.000000  -0.000000   )
- ( -0.193303   0.252277    -0.111604  -0.436957    -0.211426  -0.000000   )
- ( -0.193303   0.252277    -0.111604  -0.436957     0.211426   0.000000   )
-     freq (    4) =       9.365334 [THz] =     312.393930 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000    -0.002729  -0.002457   )
- (  0.077089   0.105198     0.044507  -0.182208     0.669181   0.000000   )
- ( -0.077089  -0.105198    -0.044507   0.182208     0.669181   0.000000   )
-     freq (    5) =       9.635316 [THz] =     321.399534 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000    -0.058452  -0.052631   )
- (  0.301677  -0.298247     0.174175   0.516578     0.140560  -0.000000   )
- ( -0.301677   0.298247    -0.174175  -0.516578     0.140560   0.000000   )
-     freq (    6) =       9.943436 [THz] =     331.677328 [cm-1]
- ( -0.013490   0.036678     0.048280  -0.041095    -0.000000  -0.000000   )
- ( -0.526616  -0.178317    -0.304041   0.308857    -0.016461  -0.000000   )
- ( -0.526616  -0.178317    -0.304041   0.308857     0.016461   0.000000   )
-     freq (    7) =      10.925955 [THz] =     364.450646 [cm-1]
- ( -0.000000  -0.000000    -0.000000   0.000000    -0.296781  -0.267222   )
- ( -0.509209  -0.114954    -0.293992   0.199106     0.147221  -0.000000   )
- (  0.509209   0.114954     0.293992  -0.199106     0.147221   0.000000   )
-     freq (    8) =      10.957882 [THz] =     365.515610 [cm-1]
- (  0.041213   0.288940     0.312992  -0.154365    -0.000000  -0.000000   )
- (  0.324446  -0.252829     0.187318   0.437914    -0.021610   0.000000   )
- (  0.324446  -0.252829     0.187318   0.437914     0.021610   0.000000   )
-     freq (    9) =      11.529206 [THz] =     384.572908 [cm-1]
- (  0.216491   0.102258     0.018569   0.177232    -0.000000   0.000000   )
- ( -0.026795  -0.000836    -0.015470   0.001447     0.674166  -0.000000   )
- ( -0.026795  -0.000836    -0.015470   0.001447    -0.674166   0.000000   )
+     freq (    1) =       5.264495 [THz] =     175.604640 [cm-1]
+ ( -0.000000  -0.000000     0.000000  -0.000000    -0.441652  -0.397665   )
+ (  0.372102   0.164017     0.214833  -0.284086    -0.176590   0.000000   )
+ ( -0.372102  -0.164017    -0.214833   0.284086    -0.176590   0.000000   )
+     freq (    2) =       5.435964 [THz] =     181.324239 [cm-1]
+ ( -0.458760  -0.028284     0.177012  -0.507084     0.000000   0.000000   )
+ ( -0.060480   0.121997    -0.034918  -0.211305     0.430959  -0.000000   )
+ ( -0.060480   0.121997    -0.034918  -0.211305    -0.430959   0.000000   )
+     freq (    3) =       6.708537 [THz] =     223.772702 [cm-1]
+ (  0.207435   0.376209     0.337303  -0.024399     0.000000   0.000000   )
+ ( -0.193783   0.253853    -0.111880  -0.439687    -0.206638  -0.000000   )
+ ( -0.193783   0.253853    -0.111880  -0.439687     0.206638   0.000000   )
+     freq (    4) =       9.208140 [THz] =     307.150491 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.017353   0.015625   )
+ ( -0.097580  -0.077692    -0.056337   0.134566    -0.680358  -0.000000   )
+ (  0.097580   0.077692     0.056337  -0.134566    -0.680358   0.000000   )
+     freq (    5) =       9.671410 [THz] =     322.603503 [cm-1]
+ ( -0.000000  -0.000000     0.000000  -0.000000     0.059423   0.053505   )
+ ( -0.291375   0.307057    -0.168227  -0.531837    -0.080428  -0.000000   )
+ (  0.291375  -0.307057     0.168227   0.531837    -0.080428   0.000000   )
+     freq (    6) =       9.982945 [THz] =     332.995203 [cm-1]
+ (  0.014205  -0.036626    -0.048547   0.041880    -0.000000  -0.000000   )
+ (  0.525767   0.179072     0.303550  -0.310165     0.018183   0.000000   )
+ (  0.525767   0.179072     0.303550  -0.310165    -0.018183   0.000000   )
+     freq (    7) =      10.947701 [THz] =     365.175997 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000    -0.295178  -0.265779   )
+ ( -0.513178  -0.115105    -0.296284   0.199368     0.130318  -0.000000   )
+ (  0.513178   0.115105     0.296284  -0.199368     0.130318   0.000000   )
+     freq (    8) =      10.982406 [THz] =     366.333621 [cm-1]
+ ( -0.039010  -0.286064    -0.310695   0.154887    -0.000000   0.000000   )
+ ( -0.326150   0.252759    -0.188302  -0.437793     0.026101  -0.000000   )
+ ( -0.326150   0.252759    -0.188302  -0.437793    -0.026101   0.000000   )
+     freq (    9) =      11.420967 [THz] =     380.962456 [cm-1]
+ ( -0.223877  -0.107680    -0.021423  -0.181929    -0.000000  -0.000000   )
+ (  0.027336   0.002446     0.015782  -0.004237    -0.671821  -0.000000   )
+ (  0.027336   0.002446     0.015782  -0.004237     0.671821   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3750      0.5052      0.0000
  **************************************************************************
-     freq (    1) =       5.259135 [THz] =     175.425853 [cm-1]
- ( -0.000000  -0.000000     0.000000  -0.000000     0.420376   0.420376   )
- ( -0.371184  -0.172510    -0.214303   0.298796     0.143325   0.000000   )
- (  0.371184   0.172510     0.214303  -0.298796     0.143325   0.000000   )
-     freq (    2) =       5.471055 [THz] =     182.494762 [cm-1]
- (  0.472195   0.067191    -0.195037   0.506452     0.000000  -0.000000   )
- (  0.057682  -0.102779     0.033303   0.178018    -0.438522  -0.000000   )
- (  0.057682  -0.102779     0.033303   0.178018     0.438522   0.000000   )
-     freq (    3) =       6.740649 [THz] =     224.843833 [cm-1]
- ( -0.174837  -0.384330    -0.342844   0.020009     0.000000   0.000000   )
- (  0.220352  -0.254119     0.127220   0.440147     0.169835   0.000000   )
- (  0.220352  -0.254119     0.127220   0.440147    -0.169835   0.000000   )
-     freq (    4) =       9.348533 [THz] =     311.833507 [cm-1]
- ( -0.000000   0.000000     0.000000   0.000000     0.005989   0.005989   )
- ( -0.079391  -0.074446    -0.045836   0.128944    -0.685122  -0.000000   )
- (  0.079391   0.074446     0.045836  -0.128944    -0.685122   0.000000   )
-     freq (    5) =       9.684778 [THz] =     323.049414 [cm-1]
- ( -0.000000  -0.000000    -0.000000   0.000000     0.049972   0.049972   )
- ( -0.314219   0.299746    -0.181416  -0.519174    -0.080427   0.000000   )
- (  0.314219  -0.299746     0.181416   0.519174    -0.080427   0.000000   )
-     freq (    6) =       9.906096 [THz] =     330.431782 [cm-1]
- (  0.011518  -0.032548    -0.044233   0.032092     0.000000  -0.000000   )
- (  0.515671   0.189257     0.297720  -0.327808     0.008977   0.000000   )
- (  0.515671   0.189257     0.297720  -0.327808    -0.008977   0.000000   )
-     freq (    7) =      10.895438 [THz] =     363.432708 [cm-1]
- (  0.000000  -0.000000    -0.000000  -0.000000     0.283568   0.283568   )
- (  0.500973   0.131175     0.289237  -0.227202    -0.127001   0.000000   )
- ( -0.500973  -0.131175    -0.289237   0.227202    -0.127001   0.000000   )
-     freq (    8) =      10.979513 [THz] =     366.237124 [cm-1]
- ( -0.036435  -0.295730    -0.320444   0.128667    -0.000000   0.000000   )
- ( -0.333770   0.248569    -0.192700  -0.430536     0.017458  -0.000000   )
- ( -0.333770   0.248569    -0.192700  -0.430536    -0.017458   0.000000   )
-     freq (    9) =      11.505372 [THz] =     383.777916 [cm-1]
- (  0.210011   0.103556    -0.001674   0.182712     0.000000   0.000000   )
- ( -0.020223   0.000513    -0.011676  -0.000888     0.674793  -0.000000   )
- ( -0.020223   0.000513    -0.011676  -0.000888    -0.674793   0.000000   )
+     freq (    1) =       5.293786 [THz] =     176.581709 [cm-1]
+ ( -0.000000   0.000000    -0.000000  -0.000000     0.421103   0.421103   )
+ ( -0.369261  -0.171482    -0.213193   0.297016     0.152455  -0.000000   )
+ (  0.369261   0.171482     0.213193  -0.297016     0.152455   0.000000   )
+     freq (    2) =       5.429378 [THz] =     181.104555 [cm-1]
+ (  0.470303   0.074855    -0.185094   0.499842    -0.000000   0.000000   )
+ (  0.051811  -0.095313     0.029913   0.165086    -0.452369   0.000000   )
+ (  0.051811  -0.095313     0.029913   0.165086     0.452369   0.000000   )
+     freq (    3) =       6.764919 [THz] =     225.653420 [cm-1]
+ ( -0.163480  -0.383171    -0.348063   0.032454     0.000000   0.000000   )
+ (  0.220448  -0.254837     0.127276   0.441390     0.166022  -0.000000   )
+ (  0.220448  -0.254837     0.127276   0.441390    -0.166022   0.000000   )
+     freq (    4) =       9.184418 [THz] =     306.359212 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000    -0.016160  -0.016160   )
+ (  0.088254   0.060134     0.050953  -0.104155     0.689122  -0.000000   )
+ ( -0.088254  -0.060134    -0.050953   0.104155     0.689122   0.000000   )
+     freq (    5) =       9.724153 [THz] =     324.362820 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000    -0.050493  -0.050493   )
+ (  0.308687  -0.303290     0.178222   0.525313     0.049610   0.000000   )
+ ( -0.308687   0.303290    -0.178222  -0.525313     0.049610   0.000000   )
+     freq (    6) =       9.946354 [THz] =     331.774656 [cm-1]
+ ( -0.011875   0.032584     0.044481  -0.032525     0.000000  -0.000000   )
+ ( -0.514964  -0.189864    -0.297312   0.328861    -0.010016   0.000000   )
+ ( -0.514964  -0.189864    -0.297312   0.328861     0.010016   0.000000   )
+     freq (    7) =      10.919060 [THz] =     364.220645 [cm-1]
+ (  0.000000   0.000000     0.000000  -0.000000    -0.282071  -0.282071   )
+ ( -0.504140  -0.131326    -0.291065   0.227464     0.112133   0.000000   )
+ (  0.504140   0.131326     0.291065  -0.227464     0.112133   0.000000   )
+     freq (    8) =      11.004217 [THz] =     367.061177 [cm-1]
+ ( -0.034543  -0.292928    -0.318300   0.129232    -0.000000  -0.000000   )
+ ( -0.335204   0.248603    -0.193528  -0.430595     0.021504  -0.000000   )
+ ( -0.335204   0.248603    -0.193528  -0.430595    -0.021504   0.000000   )
+     freq (    9) =      11.396475 [THz] =     380.145483 [cm-1]
+ (  0.217114   0.108812     0.000294   0.187879     0.000000   0.000000   )
+ ( -0.020154  -0.000754    -0.011636   0.001306     0.672546   0.000000   )
+ ( -0.020154  -0.000754    -0.011636   0.001306    -0.672546   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3667      0.5196      0.0000
  **************************************************************************
-     freq (    1) =       5.283224 [THz] =     176.229385 [cm-1]
- (  0.000000  -0.000000     0.000000  -0.000000     0.398454   0.442528   )
- ( -0.367588  -0.179251    -0.212227   0.310471     0.118397   0.000000   )
- (  0.367588   0.179251     0.212227  -0.310471     0.118397   0.000000   )
-     freq (    2) =       5.464106 [THz] =     182.262973 [cm-1]
- (  0.478538   0.112810    -0.204495   0.498026     0.000000  -0.000000   )
- (  0.047429  -0.077139     0.027383   0.133608    -0.455426  -0.000000   )
- (  0.047429  -0.077139     0.027383   0.133608     0.455426   0.000000   )
-     freq (    3) =       6.791580 [THz] =     226.542724 [cm-1]
- (  0.132648   0.388501     0.353550  -0.025080    -0.000000  -0.000000   )
- ( -0.248495   0.251698    -0.143469  -0.435954    -0.131078  -0.000000   )
- ( -0.248495   0.251698    -0.143469  -0.435954     0.131078   0.000000   )
-     freq (    4) =       9.330827 [THz] =     311.242891 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000     0.006566   0.007293   )
- ( -0.072385  -0.052940    -0.041792   0.091695    -0.694086  -0.000000   )
- (  0.072385   0.052940     0.041792  -0.091695    -0.694086   0.000000   )
-     freq (    5) =       9.730349 [THz] =     324.569509 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000    -0.040315  -0.044774   )
- (  0.332737  -0.295279     0.192108   0.511435     0.042545  -0.000000   )
- ( -0.332737   0.295279    -0.192108  -0.511435     0.042545   0.000000   )
-     freq (    6) =       9.872736 [THz] =     329.319016 [cm-1]
- ( -0.009589   0.027458     0.038226  -0.023552     0.000000   0.000000   )
- ( -0.502942  -0.200801    -0.290367   0.347816    -0.002890   0.000000   )
- ( -0.502942  -0.200801    -0.290367   0.347816     0.002890   0.000000   )
-     freq (    7) =      10.867896 [THz] =     362.514001 [cm-1]
- ( -0.000000   0.000000     0.000000   0.000000    -0.269671  -0.299500   )
- ( -0.488981  -0.149136    -0.282313   0.258312     0.104970  -0.000000   )
- (  0.488981   0.149136     0.282313  -0.258312     0.104970   0.000000   )
-     freq (    8) =      10.997525 [THz] =     366.837962 [cm-1]
- ( -0.030949  -0.302265    -0.325509   0.102485    -0.000000   0.000000   )
- ( -0.343377   0.244048    -0.198246  -0.422708     0.012626  -0.000000   )
- ( -0.343377   0.244048    -0.198246  -0.422708    -0.012626   0.000000   )
-     freq (    9) =      11.485244 [THz] =     383.106490 [cm-1]
- (  0.203574   0.104056    -0.022609   0.186261    -0.000000   0.000000   )
- ( -0.014660   0.001715    -0.008464  -0.002970     0.675251  -0.000000   )
- ( -0.014660   0.001715    -0.008464  -0.002970    -0.675251   0.000000   )
+     freq (    1) =       5.321426 [THz] =     177.503673 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000     0.399385   0.443563   )
+ ( -0.366051  -0.178397    -0.211340   0.308992     0.126142  -0.000000   )
+ (  0.366051   0.178397     0.211340  -0.308992     0.126142   0.000000   )
+     freq (    2) =       5.417356 [THz] =     180.703538 [cm-1]
+ (  0.474074   0.117657    -0.195812   0.490687    -0.000000  -0.000000   )
+ (  0.042448  -0.071436     0.024508   0.123731    -0.467260   0.000000   )
+ (  0.042448  -0.071436     0.024508   0.123731     0.467260   0.000000   )
+     freq (    3) =       6.820348 [THz] =     227.502317 [cm-1]
+ ( -0.124194  -0.387653    -0.358477   0.034401     0.000000   0.000000   )
+ (  0.248276  -0.251819     0.143342   0.436164     0.128319   0.000000   )
+ (  0.248276  -0.251819     0.143342   0.436164    -0.128319   0.000000   )
+     freq (    4) =       9.162324 [THz] =     305.622224 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000    -0.013745  -0.015266   )
+ (  0.075353   0.045719     0.043505  -0.079188     0.695598   0.000000   )
+ ( -0.075353  -0.045719    -0.043505   0.079188     0.695598   0.000000   )
+     freq (    5) =       9.771109 [THz] =     325.929128 [cm-1]
+ (  0.000000   0.000000     0.000000  -0.000000    -0.040620  -0.045113   )
+ (  0.329953  -0.296747     0.190501   0.513978     0.027676   0.000000   )
+ ( -0.329953   0.296747    -0.190501  -0.513978     0.027676   0.000000   )
+     freq (    6) =       9.913728 [THz] =     330.686374 [cm-1]
+ ( -0.009672   0.027569     0.038411  -0.023697    -0.000000  -0.000000   )
+ ( -0.502368  -0.201269    -0.290036   0.348625    -0.003365  -0.000000   )
+ ( -0.502368  -0.201269    -0.290036   0.348625     0.003365   0.000000   )
+     freq (    7) =      10.893356 [THz] =     363.363231 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000    -0.268291  -0.297967   )
+ ( -0.491364  -0.149284    -0.283689   0.258567     0.092506  -0.000000   )
+ (  0.491364   0.149284     0.283689  -0.258567     0.092506   0.000000   )
+     freq (    8) =      11.022452 [THz] =     367.669410 [cm-1]
+ ( -0.029519  -0.299623    -0.323473   0.102920     0.000000   0.000000   )
+ ( -0.344587   0.244179    -0.198944  -0.422935     0.015742  -0.000000   )
+ ( -0.344587   0.244179    -0.198944  -0.422935    -0.015742   0.000000   )
+     freq (    9) =      11.375817 [THz] =     379.456406 [cm-1]
+ (  0.210373   0.108934    -0.021753   0.191842    -0.000000  -0.000000   )
+ ( -0.014320   0.000900    -0.008267  -0.001559     0.673070   0.000000   )
+ ( -0.014320   0.000900    -0.008267  -0.001559    -0.673070   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3583      0.5340      0.0000
  **************************************************************************
-     freq (    1) =       5.304561 [THz] =     176.941118 [cm-1]
- ( -0.000000  -0.000000     0.000000  -0.000000     0.375383   0.463559   )
- ( -0.363521  -0.185428    -0.209879   0.321170     0.091488  -0.000000   )
- (  0.363521   0.185428     0.209879  -0.321170     0.091488   0.000000   )
-     freq (    2) =       5.454267 [THz] =     181.934780 [cm-1]
- (  0.478066   0.154493    -0.216289   0.487853     0.000000   0.000000   )
- (  0.036545  -0.054373     0.021099   0.094177    -0.466685   0.000000   )
- (  0.036545  -0.054373     0.021099   0.094177     0.466685   0.000000   )
-     freq (    3) =       6.837550 [THz] =     228.076112 [cm-1]
- (  0.094858   0.390485     0.363500  -0.024561    -0.000000  -0.000000   )
- ( -0.277439   0.245571    -0.160179  -0.425342    -0.095098   0.000000   )
- ( -0.277439   0.245571    -0.160179  -0.425342     0.095098   0.000000   )
-     freq (    4) =       9.314737 [THz] =     310.706167 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000    -0.005671  -0.007004   )
- (  0.059720   0.036465     0.034479  -0.063159     0.699918  -0.000000   )
- ( -0.059720  -0.036465    -0.034479   0.063159     0.699918   0.000000   )
-     freq (    5) =       9.768681 [THz] =     325.848124 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000    -0.029915  -0.036942   )
- (  0.355514  -0.287233     0.205261   0.497496     0.018497   0.000000   )
- ( -0.355514   0.287233    -0.205261  -0.497496     0.018497   0.000000   )
-     freq (    6) =       9.844854 [THz] =     328.388984 [cm-1]
- ( -0.007592   0.021449     0.030432  -0.015807    -0.000000  -0.000000   )
- ( -0.488299  -0.212869    -0.281935   0.368666     0.001383   0.000000   )
- ( -0.488299  -0.212869    -0.281935   0.368666    -0.001383   0.000000   )
-     freq (    7) =      10.844667 [THz] =     361.739168 [cm-1]
- ( -0.000000   0.000000     0.000000   0.000000     0.254935   0.314819   )
- (  0.472523   0.168574     0.272811  -0.291980    -0.081084  -0.000000   )
- ( -0.472523  -0.168574    -0.272811   0.291980    -0.081084   0.000000   )
-     freq (    8) =      11.011662 [THz] =     367.309494 [cm-1]
- ( -0.024672  -0.308428    -0.328190   0.076151     0.000000   0.000000   )
- ( -0.353296   0.239212    -0.203969  -0.414337     0.007706   0.000000   )
- ( -0.353296   0.239212    -0.203969  -0.414337    -0.007706   0.000000   )
-     freq (    9) =      11.469260 [THz] =     382.573330 [cm-1]
- (  0.197280   0.103999    -0.043799   0.187746     0.000000  -0.000000   )
- ( -0.010074   0.002533    -0.005816  -0.004387     0.675565   0.000000   )
- ( -0.010074   0.002533    -0.005816  -0.004387    -0.675565   0.000000   )
+     freq (    1) =       5.345897 [THz] =     178.319915 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000    -0.376458  -0.464887   )
+ (  0.362320   0.184739     0.209186  -0.319977    -0.097630   0.000000   )
+ ( -0.362320  -0.184739    -0.209186   0.319977    -0.097630   0.000000   )
+     freq (    2) =       5.404012 [THz] =     180.258423 [cm-1]
+ ( -0.471965  -0.156666     0.208847  -0.480230    -0.000000  -0.000000   )
+ ( -0.032659   0.050374    -0.018856  -0.087251     0.477138  -0.000000   )
+ ( -0.032659   0.050374    -0.018856  -0.087251    -0.477138   0.000000   )
+     freq (    3) =       6.869409 [THz] =     229.138810 [cm-1]
+ (  0.089001   0.390222     0.367992  -0.031088    -0.000000  -0.000000   )
+ ( -0.276974   0.245319    -0.159911  -0.424905    -0.093271   0.000000   )
+ ( -0.276974   0.245319    -0.159911  -0.424905     0.093271   0.000000   )
+     freq (    4) =       9.143318 [THz] =     304.988270 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000     0.010578   0.013063   )
+ ( -0.059749  -0.033133    -0.034496   0.057388    -0.700505   0.000000   )
+ (  0.059749   0.033133     0.034496  -0.057388    -0.700505   0.000000   )
+     freq (    5) =       9.810031 [THz] =     327.227428 [cm-1]
+ ( -0.000000  -0.000000     0.000000   0.000000     0.030089   0.037156   )
+ ( -0.354230   0.287837    -0.204520  -0.498542    -0.012455  -0.000000   )
+ (  0.354230  -0.287837     0.204520   0.498542    -0.012455   0.000000   )
+     freq (    6) =       9.886514 [THz] =     329.778594 [cm-1]
+ ( -0.007495   0.021605     0.030530  -0.015751    -0.000000   0.000000   )
+ ( -0.487855  -0.213207    -0.281681   0.369245     0.001321  -0.000000   )
+ ( -0.487855  -0.213207    -0.281681   0.369245    -0.001321   0.000000   )
+     freq (    7) =      10.871785 [THz] =     362.643714 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000     0.253671   0.313257   )
+ (  0.474191   0.168713     0.273774  -0.292220    -0.071378  -0.000000   )
+ ( -0.474191  -0.168713    -0.273774   0.292220    -0.071378   0.000000   )
+     freq (    8) =      11.036809 [THz] =     368.148305 [cm-1]
+ (  0.023789   0.306001     0.326170  -0.076329     0.000000   0.000000   )
+ (  0.354327  -0.239426     0.204564   0.414707    -0.009543   0.000000   )
+ (  0.354327  -0.239426     0.204564   0.414707     0.009543   0.000000   )
+     freq (    9) =      11.359438 [THz] =     378.910053 [cm-1]
+ ( -0.203781  -0.108337     0.044213  -0.193625    -0.000000  -0.000000   )
+ (  0.009778  -0.002210     0.005645   0.003828    -0.673423  -0.000000   )
+ (  0.009778  -0.002210     0.005645   0.003828     0.673423   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3500      0.5485      0.0000
  **************************************************************************
-     freq (    1) =       5.321683 [THz] =     177.512246 [cm-1]
- ( -0.000000   0.000000    -0.000000  -0.000000     0.351139   0.483302   )
- ( -0.358831  -0.191020    -0.207171   0.330855     0.062664  -0.000000   )
- (  0.358831   0.191020     0.207171  -0.330855     0.062664   0.000000   )
-     freq (    2) =       5.444931 [THz] =     181.623355 [cm-1]
- (  0.472512   0.192561    -0.229940   0.476440    -0.000000   0.000000   )
- (  0.025126  -0.034237     0.014507   0.059301    -0.473669   0.000000   )
- (  0.025126  -0.034237     0.014507   0.059301     0.473669   0.000000   )
-     freq (    3) =       6.873917 [THz] =     229.289201 [cm-1]
- (  0.060693   0.390589     0.372242  -0.019483    -0.000000  -0.000000   )
- ( -0.306687   0.236227    -0.177066  -0.409157    -0.061518  -0.000000   )
- ( -0.306687   0.236227    -0.177066  -0.409157     0.061518   0.000000   )
-     freq (    4) =       9.301917 [THz] =     310.278550 [cm-1]
- (  0.000000  -0.000000    -0.000000   0.000000    -0.003991  -0.005493   )
- (  0.043057   0.022823     0.024859  -0.039530     0.703862  -0.000000   )
- ( -0.043057  -0.022823    -0.024859   0.039530     0.703862   0.000000   )
-     freq (    5) =       9.797463 [THz] =     326.808183 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000    -0.019286  -0.026543   )
- (  0.380944  -0.276572     0.219958   0.479010     0.004325   0.000000   )
- ( -0.380944   0.276572    -0.219958  -0.479010     0.004325   0.000000   )
-     freq (    6) =       9.823841 [THz] =     327.688053 [cm-1]
- (  0.005397  -0.014672    -0.021155   0.009162    -0.000000  -0.000000   )
- (  0.471724   0.225227     0.272356  -0.390092    -0.003472   0.000000   )
- (  0.471724   0.225227     0.272356  -0.390092     0.003472   0.000000   )
-     freq (    7) =      10.827057 [THz] =     361.151731 [cm-1]
- (  0.000000  -0.000000    -0.000000  -0.000000     0.239184   0.329208   )
- (  0.451179   0.188890     0.260488  -0.327167    -0.055426  -0.000000   )
- ( -0.451179  -0.188890    -0.260488   0.327167    -0.055426   0.000000   )
-     freq (    8) =      11.021765 [THz] =     367.646519 [cm-1]
- ( -0.017486  -0.314102    -0.328601   0.050049    -0.000000  -0.000000   )
- ( -0.363537   0.234009    -0.209874  -0.405336     0.003453  -0.000000   )
- ( -0.363537   0.234009    -0.209874  -0.405336    -0.003453   0.000000   )
-     freq (    9) =      11.457719 [THz] =     382.188381 [cm-1]
- (  0.191211   0.103708    -0.064734   0.187115    -0.000000  -0.000000   )
- ( -0.006293   0.002690    -0.003633  -0.004659     0.675765   0.000000   )
- ( -0.006293   0.002690    -0.003633  -0.004659    -0.675765   0.000000   )
+     freq (    1) =       5.365533 [THz] =     178.974910 [cm-1]
+ (  0.000000  -0.000000     0.000000   0.000000     0.352290   0.484886   )
+ ( -0.357895  -0.190472    -0.206631   0.329906     0.066973   0.000000   )
+ (  0.357895   0.190472     0.206631  -0.329906     0.066973   0.000000   )
+     freq (    2) =       5.392430 [THz] =     179.872107 [cm-1]
+ (  0.465509   0.192336    -0.223646   0.468800     0.000000  -0.000000   )
+ (  0.022450  -0.031765     0.012961   0.055019    -0.483270  -0.000000   )
+ (  0.022450  -0.031765     0.012961   0.055019     0.483270   0.000000   )
+     freq (    3) =       6.907746 [THz] =     230.417616 [cm-1]
+ ( -0.057084  -0.391084    -0.376157   0.023557    -0.000000  -0.000000   )
+ (  0.306032  -0.235768     0.176688   0.408362     0.060442   0.000000   )
+ (  0.306032  -0.235768     0.176688   0.408362    -0.060442   0.000000   )
+     freq (    4) =       9.128607 [THz] =     304.497552 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000    -0.007024  -0.009667   )
+ (  0.041886   0.021594     0.024183  -0.037402     0.704077   0.000000   )
+ ( -0.041886  -0.021594    -0.024183   0.037402     0.704077   0.000000   )
+     freq (    5) =       9.839063 [THz] =     328.195818 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000     0.019375   0.026665   )
+ ( -0.380418   0.276816    -0.219655  -0.479431    -0.002945   0.000000   )
+ (  0.380418  -0.276816     0.219655   0.479431    -0.002945   0.000000   )
+     freq (    6) =       9.866042 [THz] =     329.095750 [cm-1]
+ (  0.005226  -0.014831    -0.021170   0.009010    -0.000000  -0.000000   )
+ (  0.471418   0.225440     0.272180  -0.390460    -0.003640   0.000000   )
+ (  0.471418   0.225440     0.272180  -0.390460     0.003640   0.000000   )
+     freq (    7) =      10.855503 [THz] =     362.100591 [cm-1]
+ (  0.000000   0.000000     0.000000  -0.000000    -0.238028  -0.327617   )
+ ( -0.452252  -0.189021    -0.261108   0.327394     0.048781  -0.000000   )
+ (  0.452252   0.189021     0.261108  -0.327394     0.048781   0.000000   )
+     freq (    8) =      11.047095 [THz] =     368.491430 [cm-1]
+ ( -0.017116  -0.311878    -0.326502   0.049960    -0.000000  -0.000000   )
+ ( -0.364428   0.234287    -0.210386  -0.405824     0.004015   0.000000   )
+ ( -0.364428   0.234287    -0.210386  -0.405824    -0.004015   0.000000   )
+     freq (    9) =      11.347630 [THz] =     378.516183 [cm-1]
+ (  0.197446   0.107479    -0.066416   0.193130    -0.000000   0.000000   )
+ ( -0.006225   0.002772    -0.003594  -0.004801     0.673642  -0.000000   )
+ ( -0.006225   0.002772    -0.003594  -0.004801    -0.673642   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3417      0.5629      0.0000
  **************************************************************************
-     freq (    1) =       5.333065 [THz] =     177.891909 [cm-1]
- (  0.000000  -0.000000     0.000000   0.000000     0.325718   0.501563   )
- ( -0.353361  -0.195995    -0.204013   0.339473     0.032081   0.000000   )
- (  0.353361   0.195995     0.204013  -0.339473     0.032081   0.000000   )
-     freq (    2) =       5.438423 [THz] =     181.406262 [cm-1]
- (  0.463152   0.227612    -0.244823   0.464054     0.000000  -0.000000   )
- (  0.013039  -0.016276     0.007528   0.028190    -0.477403  -0.000000   )
- (  0.013039  -0.016276     0.007528   0.028190     0.477403   0.000000   )
-     freq (    3) =       6.897247 [THz] =     230.067390 [cm-1]
- (  0.029321   0.388836     0.379473  -0.010944    -0.000000   0.000000   )
- ( -0.335540   0.224110    -0.193725  -0.388170    -0.029928  -0.000000   )
- ( -0.335540   0.224110    -0.193725  -0.388170     0.029928   0.000000   )
-     freq (    4) =       9.293594 [THz] =     310.000920 [cm-1]
- ( -0.000000  -0.000000     0.000000  -0.000000    -0.001983  -0.003054   )
- (  0.023101   0.010862     0.013337  -0.018814     0.706265   0.000000   )
- ( -0.023101  -0.010862    -0.013337   0.018814     0.706265   0.000000   )
-     freq (    5) =       9.810805 [THz] =     327.253234 [cm-1]
- ( -0.002894   0.007395     0.010831  -0.003849    -0.000000  -0.000000   )
- ( -0.453246  -0.237693    -0.261688   0.411683     0.003076  -0.000000   )
- ( -0.453246  -0.237693    -0.261688   0.411683    -0.003076   0.000000   )
-     freq (    6) =       9.815154 [THz] =     327.398308 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.009076   0.013978   )
- ( -0.407393   0.263878    -0.235165  -0.457116     0.001659   0.000000   )
- (  0.407393  -0.263878     0.235165   0.457116     0.001659   0.000000   )
-     freq (    7) =      10.816123 [THz] =     360.787040 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000     0.222294   0.342302   )
- (  0.425104   0.209139     0.245434  -0.362241    -0.028258   0.000000   )
- ( -0.425104  -0.209139    -0.245434   0.362241    -0.028258   0.000000   )
-     freq (    8) =      11.027785 [THz] =     367.847301 [cm-1]
- ( -0.009251  -0.319185    -0.326973   0.024531     0.000000   0.000000   )
- ( -0.374125   0.228351    -0.215934  -0.395625     0.000666   0.000000   )
- ( -0.374125   0.228351    -0.215934  -0.395625    -0.000666   0.000000   )
-     freq (    9) =      11.450780 [THz] =     381.956916 [cm-1]
- (  0.185406   0.103546    -0.084894   0.184429    -0.000000   0.000000   )
- ( -0.003038   0.001915    -0.001754  -0.003317     0.675880  -0.000000   )
- ( -0.003038   0.001915    -0.001754  -0.003317    -0.675880   0.000000   )
+     freq (    1) =       5.378587 [THz] =     179.410360 [cm-1]
+ (  0.000000  -0.000000     0.000000   0.000000    -0.326875  -0.503344   )
+ (  0.352597   0.195547     0.203572  -0.338697    -0.034334   0.000000   )
+ ( -0.352597  -0.195547    -0.203572   0.338697    -0.034334   0.000000   )
+     freq (    2) =       5.384692 [THz] =     179.614007 [cm-1]
+ (  0.455792   0.225268    -0.239589   0.456542    -0.000000   0.000000   )
+ (  0.011656  -0.015131     0.006729   0.026208    -0.486560   0.000000   )
+ (  0.011656  -0.015131     0.006729   0.026208     0.486560   0.000000   )
+     freq (    3) =       6.932148 [THz] =     231.231560 [cm-1]
+ ( -0.027645  -0.390194    -0.382660   0.012859    -0.000000   0.000000   )
+ (  0.334737  -0.223568     0.193261   0.387230     0.029443   0.000000   )
+ (  0.334737  -0.223568     0.193261   0.387230    -0.029443   0.000000   )
+     freq (    4) =       9.119201 [THz] =     304.183819 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000    -0.003401  -0.005236   )
+ (  0.021963   0.010636     0.012680  -0.018423     0.706318  -0.000000   )
+ ( -0.021963  -0.010636    -0.012680   0.018423     0.706318   0.000000   )
+     freq (    5) =       9.853367 [THz] =     328.672942 [cm-1]
+ (  0.002756  -0.007504    -0.010802   0.003715     0.000000   0.000000   )
+ (  0.453087   0.237794     0.261597  -0.411856    -0.003271   0.000000   )
+ (  0.453087   0.237794     0.261597  -0.411856     0.003271   0.000000   )
+     freq (    6) =       9.856863 [THz] =     328.789560 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000     0.009113   0.014035   )
+ ( -0.407209   0.263973    -0.235060  -0.457279     0.001201  -0.000000   )
+ (  0.407209  -0.263973     0.235060   0.457279     0.001201   0.000000   )
+     freq (    7) =      10.845432 [THz] =     361.764663 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000    -0.221237  -0.340675   )
+ ( -0.425743  -0.209285    -0.245803   0.362494     0.024886   0.000000   )
+ (  0.425743   0.209285     0.245803  -0.362494     0.024886   0.000000   )
+     freq (    8) =      11.053234 [THz] =     368.696205 [cm-1]
+ (  0.009172   0.317072     0.324782  -0.024293     0.000000  -0.000000   )
+ (  0.374932  -0.228637     0.216325   0.396243    -0.000461   0.000000   )
+ (  0.374932  -0.228637     0.216325   0.396243     0.000461   0.000000   )
+     freq (    9) =      11.340538 [THz] =     378.279630 [cm-1]
+ ( -0.191421  -0.106928     0.087625  -0.190410    -0.000000   0.000000   )
+ (  0.003151  -0.002150     0.001819   0.003724    -0.673768  -0.000000   )
+ (  0.003151  -0.002150     0.001819   0.003724     0.673768   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3333      0.5774      0.0000
  **************************************************************************
-     freq (    1) =       5.337187 [THz] =     178.029388 [cm-1]
- (  0.000000  -0.000000     0.000000   0.000000    -0.442720   0.402435   )
- (  0.122001  -0.381611    -0.381611  -0.122001     0.000000   0.000000   )
- ( -0.122001   0.381611     0.381611   0.122001     0.000000   0.000000   )
-     freq (    2) =       5.436098 [THz] =     181.328704 [cm-1]
- ( -0.450822  -0.260282     0.260282  -0.450822    -0.000000  -0.000000   )
- (  0.000000  -0.000000    -0.000000   0.000000     0.478552  -0.000000   )
- (  0.000000  -0.000000    -0.000000   0.000000    -0.478552   0.000000   )
-     freq (    3) =       6.905319 [THz] =     230.336638 [cm-1]
- ( -0.248029   0.294569     0.294569   0.248029    -0.000000   0.000000   )
- ( -0.412856  -0.073523     0.073523  -0.412856     0.000000  -0.000000   )
- ( -0.412856  -0.073523     0.073523  -0.412856    -0.000000   0.000000   )
-     freq (    4) =       9.290673 [THz] =     309.903488 [cm-1]
- ( -0.000000  -0.000000    -0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.000000   0.000000    -0.000000   0.000000     0.707107  -0.000000   )
- (  0.000000  -0.000000     0.000000  -0.000000     0.707107   0.000000   )
-     freq (    5) =       9.806407 [THz] =     327.106515 [cm-1]
+     freq (    1) =       5.381984 [THz] =     179.523660 [cm-1]
+ (  0.443511   0.256062    -0.256061   0.443512     0.000000   0.000000   )
+ ( -0.000000   0.000000     0.000000  -0.000000    -0.487576  -0.000000   )
+ ( -0.000000   0.000000     0.000000  -0.000000     0.487576   0.000000   )
+     freq (    2) =       5.383313 [THz] =     179.568008 [cm-1]
+ (  0.000000  -0.000000     0.000000   0.000000    -0.463078   0.382269   )
+ (  0.139762  -0.374598    -0.374598  -0.139762     0.000000   0.000000   )
+ ( -0.139762   0.374598     0.374598   0.139762     0.000000   0.000000   )
+     freq (    3) =       6.940551 [THz] =     231.511854 [cm-1]
+ ( -0.241661   0.302760     0.302760   0.241661    -0.000000   0.000000   )
+ ( -0.413592  -0.062526     0.062526  -0.413592     0.000000  -0.000000   )
+ ( -0.413592  -0.062526     0.062526  -0.413592    -0.000000   0.000000   )
+     freq (    4) =       9.115921 [THz] =     304.074388 [cm-1]
+ (  0.000000   0.000000     0.000000   0.000000    -0.000000   0.000000   )
+ (  0.000000  -0.000000     0.000000  -0.000000    -0.707107  -0.000000   )
+ ( -0.000000   0.000000    -0.000000   0.000000    -0.707107   0.000000   )
+     freq (    5) =       9.849097 [THz] =     328.530515 [cm-1]
  ( -0.000000   0.000000     0.000000  -0.000000     0.000000   0.000000   )
- (  0.081193   0.493364     0.493364  -0.081193    -0.000000   0.000000   )
- (  0.081193   0.493364     0.493364  -0.081193     0.000000   0.000000   )
-     freq (    6) =       9.821052 [THz] =     327.595042 [cm-1]
- ( -0.000000  -0.000000    -0.000000   0.000000     0.000000  -0.000000   )
- ( -0.000087  -0.500000     0.500000  -0.000087     0.000000  -0.000000   )
- (  0.000087   0.500000    -0.500000   0.000087     0.000000   0.000000   )
-     freq (    7) =      10.812451 [THz] =     360.664558 [cm-1]
- ( -0.000000   0.000000     0.000000   0.000000    -0.103601   0.395207   )
- (  0.120506   0.440168     0.440168  -0.120506     0.000000   0.000000   )
- ( -0.120506  -0.440168    -0.440168   0.120506     0.000000   0.000000   )
-     freq (    8) =      11.029766 [THz] =     367.913377 [cm-1]
- (  0.282261  -0.158294    -0.158294  -0.282260    -0.000000   0.000000   )
- ( -0.382195  -0.227074     0.227074  -0.382195     0.000000  -0.000000   )
- ( -0.382195  -0.227074     0.227074  -0.382195    -0.000000   0.000000   )
-     freq (    9) =      11.448477 [THz] =     381.880086 [cm-1]
- ( -0.179856  -0.103840     0.103840  -0.179856     0.000000  -0.000000   )
- ( -0.000000  -0.000000    -0.000000  -0.000000    -0.675921   0.000000   )
- ( -0.000000  -0.000000    -0.000000  -0.000000     0.675921   0.000000   )
+ (  0.066146   0.495605     0.495605  -0.066146    -0.000000   0.000000   )
+ (  0.066146   0.495605     0.495605  -0.066146     0.000000   0.000000   )
+     freq (    6) =       9.862798 [THz] =     328.987525 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.002188  -0.499995     0.499995   0.002188     0.000000  -0.000000   )
+ ( -0.002188   0.499995    -0.499995  -0.002188     0.000000   0.000000   )
+     freq (    7) =      10.842060 [THz] =     361.652178 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000    -0.076469   0.399374   )
+ (  0.149929   0.431491     0.431491  -0.149929     0.000000   0.000000   )
+ ( -0.149929  -0.431491    -0.431491   0.149929     0.000000   0.000000   )
+     freq (    8) =      11.055257 [THz] =     368.763685 [cm-1]
+ (  0.279439  -0.158888    -0.158888  -0.279439    -0.000000  -0.000000   )
+ ( -0.384206  -0.225211     0.225211  -0.384206     0.000000  -0.000000   )
+ ( -0.384206  -0.225211     0.225211  -0.384206    -0.000000   0.000000   )
+     freq (    9) =      11.338185 [THz] =     378.201134 [cm-1]
+ (  0.185688   0.107207    -0.107207   0.185688    -0.000000  -0.000000   )
+ (  0.000000   0.000000     0.000000   0.000000     0.673815   0.000000   )
+ (  0.000000   0.000000     0.000000   0.000000    -0.673815   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3167      0.5485      0.0000
  **************************************************************************
-     freq (    1) =       5.318020 [THz] =     177.390068 [cm-1]
- ( -0.000000  -0.000000     0.000000  -0.000000     0.597078   0.000000   )
- ( -0.330935   0.206894     0.191065   0.358351     0.067115   0.000000   )
- (  0.330935  -0.206894    -0.191065  -0.358351     0.067115   0.000000   )
-     freq (    2) =       5.445263 [THz] =     181.634430 [cm-1]
- (  0.463416   0.252215    -0.267553   0.436849     0.000000  -0.000000   )
- (  0.030607   0.029186    -0.017671   0.050551    -0.474289  -0.000000   )
- (  0.030607   0.029186    -0.017671   0.050551     0.474289   0.000000   )
-     freq (    3) =       6.872582 [THz] =     229.244654 [cm-1]
- ( -0.316340   0.200913     0.182639   0.347992    -0.000000   0.000000   )
- ( -0.411529  -0.175800     0.237597  -0.304495    -0.055875   0.000000   )
- ( -0.411529  -0.175800     0.237597  -0.304495     0.055875   0.000000   )
-     freq (    4) =       9.302849 [THz] =     310.309643 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000     0.006842   0.000000   )
- ( -0.057354   0.019043     0.033113   0.032984    -0.702951   0.000000   )
- (  0.057354  -0.019043    -0.033113  -0.032984    -0.702951   0.000000   )
-     freq (    5) =       9.799348 [THz] =     326.871081 [cm-1]
- (  0.000000  -0.000000    -0.000000  -0.000000     0.030938   0.000000   )
- (  0.475309   0.222238    -0.274421   0.384926    -0.027175   0.000000   )
- ( -0.475309  -0.222238     0.274421  -0.384926    -0.027175   0.000000   )
-     freq (    6) =       9.823256 [THz] =     327.668548 [cm-1]
- ( -0.009278   0.011799     0.005356   0.020437     0.000000  -0.000000   )
- (  0.388135  -0.273217    -0.224088  -0.473229    -0.014389  -0.000000   )
- (  0.388135  -0.273217    -0.224088  -0.473229     0.014389   0.000000   )
-     freq (    7) =      10.826180 [THz] =     361.122488 [cm-1]
- ( -0.000000   0.000000     0.000000   0.000000    -0.407461   0.000000   )
- ( -0.330695   0.258748     0.190927   0.448164     0.058080   0.000000   )
- (  0.330695  -0.258748    -0.190927  -0.448164     0.058080   0.000000   )
-     freq (    8) =      11.022251 [THz] =     367.662726 [cm-1]
- ( -0.293170   0.154294     0.169261   0.267247     0.000000   0.000000   )
- (  0.407973   0.208045    -0.235545   0.360341     0.005931   0.000000   )
- (  0.407973   0.208045    -0.235545   0.360341    -0.005931   0.000000   )
-     freq (    9) =      11.457441 [THz] =     382.179092 [cm-1]
- (  0.166128   0.111338    -0.095914   0.192843    -0.000000  -0.000000   )
- ( -0.006290  -0.007494     0.003631  -0.012981     0.675671   0.000000   )
- ( -0.006290  -0.007494     0.003631  -0.012981    -0.675671   0.000000   )
+     freq (    1) =       5.361412 [THz] =     178.837455 [cm-1]
+ ( -0.000000   0.000000    -0.000000  -0.000000     0.598994   0.000000   )
+ ( -0.329936   0.206326     0.190489   0.357367     0.071956  -0.000000   )
+ (  0.329936  -0.206326    -0.190489  -0.357367     0.071956   0.000000   )
+     freq (    2) =       5.392562 [THz] =     179.876521 [cm-1]
+ (  0.454051   0.249519    -0.262146   0.432179     0.000000   0.000000   )
+ (  0.027432   0.027331    -0.015838   0.047338    -0.483785   0.000000   )
+ (  0.027432   0.027331    -0.015838   0.047338     0.483785   0.000000   )
+     freq (    3) =       6.906653 [THz] =     230.381151 [cm-1]
+ (  0.321530  -0.200133    -0.185635  -0.346641    -0.000000   0.000000   )
+ (  0.410503   0.175549    -0.237004   0.304059     0.054955   0.000000   )
+ (  0.410503   0.175549    -0.237004   0.304059    -0.054955   0.000000   )
+     freq (    4) =       9.129787 [THz] =     304.536904 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000     0.012563   0.000000   )
+ ( -0.050822   0.020597     0.029342   0.035676    -0.703406  -0.000000   )
+ (  0.050822  -0.020597    -0.029342  -0.035676    -0.703406   0.000000   )
+     freq (    5) =       9.840745 [THz] =     328.251917 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000     0.031162   0.000000   )
+ (  0.476319   0.221724    -0.275003   0.384035    -0.019083  -0.000000   )
+ ( -0.476319  -0.221724     0.275003  -0.384035    -0.019083   0.000000   )
+     freq (    6) =       9.865388 [THz] =     329.073929 [cm-1]
+ ( -0.009869   0.011448     0.005697   0.019828    -0.000000   0.000000   )
+ (  0.388468  -0.273048    -0.224280  -0.472936    -0.015476  -0.000000   )
+ (  0.388468  -0.273048    -0.224280  -0.472936     0.015476   0.000000   )
+     freq (    7) =      10.854587 [THz] =     362.070044 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000    -0.405491   0.000000   )
+ ( -0.330921   0.259390     0.191058   0.449276     0.051428  -0.000000   )
+ (  0.330921  -0.259390    -0.191058  -0.449276     0.051428   0.000000   )
+     freq (    8) =      11.047559 [THz] =     368.506893 [cm-1]
+ ( -0.290302   0.153913     0.167604   0.266587     0.000000  -0.000000   )
+ (  0.408502   0.208477    -0.235850   0.361089     0.009559   0.000000   )
+ (  0.408502   0.208477    -0.235850   0.361089    -0.009559   0.000000   )
+     freq (    9) =      11.347376 [THz] =     378.507737 [cm-1]
+ (  0.172571   0.114398    -0.099634   0.198142     0.000000   0.000000   )
+ ( -0.007769  -0.009162     0.004486  -0.015869     0.673466   0.000000   )
+ ( -0.007769  -0.009162     0.004486  -0.015869    -0.673466   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3000      0.5196      0.0000
  **************************************************************************
-     freq (    1) =       5.254749 [THz] =     175.279574 [cm-1]
- ( -0.000000  -0.000000     0.000000  -0.000000     0.593130   0.000000   )
- ( -0.310334   0.210648     0.179171   0.364853     0.134904   0.000000   )
- (  0.310334  -0.210648    -0.179171  -0.364853     0.134904   0.000000   )
-     freq (    2) =       5.467858 [THz] =     182.388122 [cm-1]
- (  0.475895   0.242236    -0.274758   0.419566     0.000000  -0.000000   )
- (  0.071047   0.055880    -0.041019   0.096786    -0.460911  -0.000000   )
- (  0.071047   0.055880    -0.041019   0.096786     0.460911   0.000000   )
-     freq (    3) =       6.779411 [THz] =     226.136816 [cm-1]
- (  0.295124  -0.209315    -0.170390  -0.362545    -0.000000  -0.000000   )
- (  0.446841   0.138153    -0.257984   0.239288     0.108360  -0.000000   )
- (  0.446841   0.138153    -0.257984   0.239288    -0.108360   0.000000   )
-     freq (    4) =       9.336635 [THz] =     311.436624 [cm-1]
- (  0.000000  -0.000000    -0.000000   0.000000    -0.008806  -0.000000   )
- (  0.138946  -0.032263    -0.080221  -0.055881     0.685606   0.000000   )
- ( -0.138946   0.032263     0.080221   0.055881     0.685606   0.000000   )
-     freq (    5) =       9.744754 [THz] =     325.050018 [cm-1]
- ( -0.000000   0.000000     0.000000   0.000000    -0.054111   0.000000   )
- ( -0.495358  -0.201469     0.285995  -0.348955     0.094891   0.000000   )
- (  0.495358   0.201469    -0.285995   0.348955     0.094891   0.000000   )
-     freq (    6) =       9.868189 [THz] =     329.167367 [cm-1]
- ( -0.015663   0.020957     0.009043   0.036299    -0.000000  -0.000000   )
- (  0.338792  -0.293426    -0.195601  -0.508230    -0.039016   0.000000   )
- (  0.338792  -0.293426    -0.195601  -0.508230     0.039016   0.000000   )
-     freq (    7) =      10.862506 [THz] =     362.334195 [cm-1]
- (  0.000000  -0.000000    -0.000000  -0.000000     0.406655  -0.000000   )
- (  0.270685  -0.276516    -0.156280  -0.478939    -0.117378   0.000000   )
- ( -0.270685   0.276516     0.156280   0.478939    -0.117378   0.000000   )
-     freq (    8) =      11.001499 [THz] =     366.970507 [cm-1]
- (  0.304704  -0.148065    -0.175920  -0.256457    -0.000000   0.000000   )
- ( -0.432765  -0.189854     0.249858  -0.328834    -0.019134  -0.000000   )
- ( -0.432765  -0.189854     0.249858  -0.328834     0.019134   0.000000   )
-     freq (    9) =      11.483228 [THz] =     383.039264 [cm-1]
- (  0.155156   0.116681    -0.089579   0.202098    -0.000000   0.000000   )
- ( -0.012988  -0.019085     0.007499  -0.033057     0.674567  -0.000000   )
- ( -0.012988  -0.019085     0.007499  -0.033057    -0.674567   0.000000   )
+     freq (    1) =       5.289743 [THz] =     176.446820 [cm-1]
+ ( -0.000000  -0.000000     0.000000  -0.000000     0.594238   0.000000   )
+ ( -0.308539   0.209569     0.178135   0.362984     0.144344   0.000000   )
+ (  0.308539  -0.209569    -0.178135  -0.362984     0.144344   0.000000   )
+     freq (    2) =       5.419430 [THz] =     180.772735 [cm-1]
+ (  0.464946   0.241570    -0.268437   0.418411     0.000000  -0.000000   )
+ (  0.063792   0.052621    -0.036830   0.091143    -0.471879  -0.000000   )
+ (  0.063792   0.052621    -0.036830   0.091143     0.471879   0.000000   )
+     freq (    3) =       6.810263 [THz] =     227.165919 [cm-1]
+ (  0.303552  -0.206502    -0.175256  -0.357672    -0.000000  -0.000000   )
+ (  0.445999   0.138554    -0.257498   0.239982     0.106186  -0.000000   )
+ (  0.445999   0.138554    -0.257498   0.239982    -0.106186   0.000000   )
+     freq (    4) =       9.170691 [THz] =     305.901339 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000    -0.021846  -0.000000   )
+ (  0.114755  -0.039318    -0.066254  -0.068101     0.689942   0.000000   )
+ ( -0.114755   0.039318     0.066254   0.068101     0.689942   0.000000   )
+     freq (    5) =       9.783553 [THz] =     326.344196 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000     0.054997  -0.000000   )
+ (  0.502067   0.198982    -0.289869   0.344647    -0.063380   0.000000   )
+ ( -0.502067  -0.198982     0.289869  -0.344647    -0.063380   0.000000   )
+     freq (    6) =       9.908644 [THz] =     330.516799 [cm-1]
+ ( -0.017049   0.019910     0.009843   0.034485     0.000000  -0.000000   )
+ (  0.339412  -0.293105    -0.195959  -0.507673    -0.042079   0.000000   )
+ (  0.339412  -0.293105    -0.195959  -0.507673     0.042079   0.000000   )
+     freq (    7) =      10.887486 [THz] =     363.167455 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000     0.404593  -0.000000   )
+ (  0.271032  -0.278084    -0.156480  -0.481656    -0.104330  -0.000000   )
+ ( -0.271032   0.278084     0.156480   0.481656    -0.104330   0.000000   )
+     freq (    8) =      11.026267 [THz] =     367.796679 [cm-1]
+ ( -0.300595   0.148825     0.173548   0.257773     0.000000   0.000000   )
+ (  0.433192   0.190049    -0.250104   0.329173     0.027992  -0.000000   )
+ (  0.433192   0.190049    -0.250104   0.329173    -0.027992   0.000000   )
+     freq (    9) =      11.373991 [THz] =     379.395494 [cm-1]
+ (  0.162919   0.119152    -0.094061   0.206378     0.000000  -0.000000   )
+ ( -0.016667  -0.023164     0.009623  -0.040122     0.671858   0.000000   )
+ ( -0.016667  -0.023164     0.009623  -0.040122    -0.671858   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2833      0.4907      0.0000
  **************************************************************************
-     freq (    1) =       5.141769 [THz] =     171.510938 [cm-1]
- ( -0.000000  -0.000000     0.000000   0.000000     0.586595  -0.000000   )
- ( -0.285641   0.211793     0.164915   0.366836     0.199350   0.000000   )
- (  0.285641  -0.211793    -0.164915  -0.366836     0.199350   0.000000   )
-     freq (    2) =       5.488993 [THz] =     183.093091 [cm-1]
- (  0.490860   0.226342    -0.283398   0.392036     0.000000  -0.000000   )
- (  0.127099   0.080967    -0.073381   0.140239    -0.434911  -0.000000   )
- (  0.127099   0.080967    -0.073381   0.140239     0.434911   0.000000   )
-     freq (    3) =       6.641776 [THz] =     221.545793 [cm-1]
- (  0.265075  -0.221823    -0.153041  -0.384208     0.000000  -0.000000   )
- (  0.466475   0.098370    -0.269319   0.170382     0.160958  -0.000000   )
- (  0.466475   0.098370    -0.269319   0.170382    -0.160958   0.000000   )
-     freq (    4) =       9.375042 [THz] =     312.717744 [cm-1]
- (  0.000000  -0.000000     0.000000  -0.000000     0.001761  -0.000000   )
- (  0.269768  -0.029285    -0.155751  -0.050723     0.632088   0.000000   )
- ( -0.269768   0.029285     0.155751   0.050723     0.632088   0.000000   )
-     freq (    5) =       9.683301 [THz] =     323.000143 [cm-1]
- (  0.000000   0.000000     0.000000  -0.000000     0.066732  -0.000000   )
- (  0.467924   0.195437    -0.270156   0.338507    -0.230333   0.000000   )
- ( -0.467924  -0.195437     0.270156  -0.338507    -0.230333   0.000000   )
-     freq (    6) =       9.928675 [THz] =     331.184962 [cm-1]
- ( -0.016074   0.026865     0.009280   0.046532     0.000000  -0.000000   )
- (  0.285737  -0.309975    -0.164970  -0.536892    -0.072014  -0.000000   )
- (  0.285737  -0.309975    -0.164970  -0.536892     0.072014   0.000000   )
-     freq (    7) =      10.914730 [THz] =     364.076208 [cm-1]
- (  0.000000  -0.000000    -0.000000  -0.000000    -0.409395  -0.000000   )
- ( -0.221516   0.282115     0.127892   0.488638     0.180044  -0.000000   )
- (  0.221516  -0.282115    -0.127892  -0.488638     0.180044   0.000000   )
-     freq (    8) =      10.971829 [THz] =     365.980832 [cm-1]
- (  0.316533  -0.142433    -0.182750  -0.246702     0.000000  -0.000000   )
- ( -0.459439  -0.165877     0.265258  -0.287306    -0.033526   0.000000   )
- ( -0.459439  -0.165877     0.265258  -0.287306     0.033526   0.000000   )
-     freq (    9) =      11.523418 [THz] =     384.379854 [cm-1]
- (  0.145651   0.120824    -0.084092   0.209273    -0.000000  -0.000000   )
- ( -0.019041  -0.032992     0.010994  -0.057145     0.672178   0.000000   )
- ( -0.019041  -0.032992     0.010994  -0.057145    -0.672178   0.000000   )
+     freq (    1) =       5.163944 [THz] =     172.250616 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000     0.586489  -0.000000   )
+ ( -0.282810   0.209957     0.163281   0.363656     0.212239  -0.000000   )
+ (  0.282810  -0.209957    -0.163281  -0.363656     0.212239   0.000000   )
+     freq (    2) =       5.448404 [THz] =     181.739210 [cm-1]
+ (  0.478877   0.228732    -0.276480   0.396175    -0.000000   0.000000   )
+ (  0.114494   0.076845    -0.066103   0.133100    -0.448756   0.000000   )
+ (  0.114494   0.076845    -0.066103   0.133100     0.448756   0.000000   )
+     freq (    3) =       6.667374 [THz] =     222.399672 [cm-1]
+ (  0.277483  -0.216687    -0.160205  -0.375313    -0.000000   0.000000   )
+ (  0.466509   0.099962    -0.269339   0.173140     0.156899   0.000000   )
+ (  0.466509   0.099962    -0.269339   0.173140    -0.156899   0.000000   )
+     freq (    4) =       9.230157 [THz] =     307.884906 [cm-1]
+ ( -0.000000  -0.000000     0.000000  -0.000000    -0.022358  -0.000000   )
+ (  0.203388  -0.051784    -0.117426  -0.089692     0.658687  -0.000000   )
+ ( -0.203388   0.051784     0.117426   0.089692     0.658687   0.000000   )
+     freq (    5) =       9.710188 [THz] =     323.897021 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000     0.070359  -0.000000   )
+ (  0.501563   0.188035    -0.289577   0.325686    -0.143793  -0.000000   )
+ ( -0.501563  -0.188035     0.289577  -0.325686    -0.143793   0.000000   )
+     freq (    6) =       9.966451 [THz] =     332.445024 [cm-1]
+ ( -0.018274   0.024799     0.010550   0.042953    -0.000000   0.000000   )
+ (  0.286501  -0.309458    -0.165411  -0.535997    -0.077765   0.000000   )
+ (  0.286501  -0.309458    -0.165411  -0.535997     0.077765   0.000000   )
+     freq (    7) =      10.934172 [THz] =     364.724710 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000    -0.407351  -0.000000   )
+ ( -0.222188   0.285242     0.128280   0.494054     0.160491   0.000000   )
+ (  0.222188  -0.285242    -0.128280  -0.494054     0.160491   0.000000   )
+     freq (    8) =      10.995924 [THz] =     366.784530 [cm-1]
+ (  0.311802  -0.144080    -0.180019  -0.249556    -0.000000   0.000000   )
+ ( -0.459896  -0.165517     0.265522  -0.286682    -0.045592  -0.000000   )
+ ( -0.459896  -0.165517     0.265522  -0.286682     0.045592   0.000000   )
+     freq (    9) =      11.415747 [THz] =     380.788333 [cm-1]
+ (  0.154180   0.123080    -0.089016   0.213181    -0.000000   0.000000   )
+ ( -0.024052  -0.039207     0.013886  -0.067908     0.668532  -0.000000   )
+ ( -0.024052  -0.039207     0.013886  -0.067908    -0.668532   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2667      0.4619      0.0000
  **************************************************************************
-     freq (    1) =       4.977533 [THz] =     166.032614 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000     0.578263  -0.000000   )
- ( -0.258051   0.210807     0.148986   0.365129     0.257410  -0.000000   )
- (  0.258051  -0.210807    -0.148986  -0.365129     0.257410   0.000000   )
-     freq (    2) =       5.484125 [THz] =     182.930734 [cm-1]
- (  0.507639   0.198978    -0.293086   0.344640    -0.000000   0.000000   )
- (  0.203410   0.102574    -0.117439   0.177664    -0.389568   0.000000   )
- (  0.203410   0.102574    -0.117439   0.177664     0.389568   0.000000   )
-     freq (    3) =       6.483277 [THz] =     216.258854 [cm-1]
- (  0.220506  -0.241879    -0.127309  -0.418947     0.000000   0.000000   )
- (  0.467295   0.055203    -0.269793   0.095614     0.217328  -0.000000   )
- (  0.467295   0.055203    -0.269793   0.095614    -0.217328   0.000000   )
-     freq (    4) =       9.373716 [THz] =     312.673524 [cm-1]
- ( -0.000000  -0.000000    -0.000000   0.000000     0.027414  -0.000000   )
- (  0.440586   0.001856    -0.254372   0.003215     0.490703  -0.000000   )
- ( -0.440586  -0.001856     0.254372  -0.003215     0.490703   0.000000   )
-     freq (    5) =       9.660155 [THz] =     322.228102 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000     0.061693  -0.000000   )
- (  0.342512   0.204154    -0.197749   0.353606    -0.418284  -0.000000   )
- ( -0.342512  -0.204154     0.197749  -0.353606    -0.418284   0.000000   )
-     freq (    6) =       9.990966 [THz] =     333.262769 [cm-1]
- ( -0.008498   0.029961     0.004906   0.051894    -0.000000   0.000000   )
- (  0.228638  -0.322539    -0.132004  -0.558654    -0.111042  -0.000000   )
- (  0.228638  -0.322539    -0.132004  -0.558654     0.111042   0.000000   )
-     freq (    7) =      10.940012 [THz] =     364.919536 [cm-1]
- ( -0.329091   0.136585     0.190000   0.236572    -0.000000   0.000000   )
- (  0.486912   0.134664    -0.281119   0.233243     0.042901   0.000000   )
- (  0.486912   0.134664    -0.281119   0.233243    -0.042901   0.000000   )
-     freq (    8) =      10.981768 [THz] =     366.312347 [cm-1]
- ( -0.000000   0.000000     0.000000   0.000000     0.416666   0.000000   )
- (  0.182599  -0.276867    -0.105424  -0.479548    -0.249233   0.000000   )
- ( -0.182599   0.276867     0.105424   0.479548    -0.249233   0.000000   )
-     freq (    9) =      11.574612 [THz] =     386.087509 [cm-1]
- (  0.136396   0.124456    -0.078748   0.215565    -0.000000   0.000000   )
- ( -0.023471  -0.047576     0.013551  -0.082404     0.668454  -0.000000   )
- ( -0.023471  -0.047576     0.013551  -0.082404    -0.668454   0.000000   )
+     freq (    1) =       4.985430 [THz] =     166.296041 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000    -0.576816   0.000000   )
+ (  0.254334  -0.208189    -0.146840  -0.360594    -0.272071   0.000000   )
+ ( -0.254334   0.208189     0.146840   0.360594    -0.272071   0.000000   )
+     freq (    2) =       5.456438 [THz] =     182.007174 [cm-1]
+ ( -0.496242  -0.205830     0.286505  -0.356508    -0.000000   0.000000   )
+ ( -0.184956  -0.098697     0.106784  -0.170948     0.408071   0.000000   )
+ ( -0.184956  -0.098697     0.106784  -0.170948    -0.408071   0.000000   )
+     freq (    3) =       6.500952 [THz] =     216.848404 [cm-1]
+ ( -0.238100   0.234252     0.137467   0.405737    -0.000000   0.000000   )
+ ( -0.469646  -0.058720     0.271150  -0.101707    -0.211130   0.000000   )
+ ( -0.469646  -0.058720     0.271150  -0.101707     0.211130   0.000000   )
+     freq (    4) =       9.282604 [THz] =     309.634324 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000     0.007334   0.000000   )
+ ( -0.335717   0.046489     0.193826   0.080522    -0.583998   0.000000   )
+ (  0.335717  -0.046489    -0.193826  -0.080522    -0.583998   0.000000   )
+     freq (    5) =       9.648889 [THz] =     321.852283 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000    -0.076477   0.000000   )
+ ( -0.447807  -0.194540     0.258541  -0.336954     0.279853   0.000000   )
+ (  0.447807   0.194540    -0.258541   0.336954     0.279853   0.000000   )
+     freq (    6) =      10.025142 [THz] =     334.402744 [cm-1]
+ (  0.011385  -0.026633    -0.006573  -0.046130     0.000000  -0.000000   )
+ ( -0.229342   0.321712     0.132411   0.557222     0.119873  -0.000000   )
+ ( -0.229342   0.321712     0.132411   0.557222    -0.119873   0.000000   )
+     freq (    7) =      10.963687 [THz] =     365.709223 [cm-1]
+ (  0.324471  -0.138564    -0.187333  -0.240001    -0.000000  -0.000000   )
+ ( -0.487570  -0.133614     0.281499  -0.231425    -0.055101   0.000000   )
+ ( -0.487570  -0.133614     0.281499  -0.231425     0.055101   0.000000   )
+     freq (    8) =      10.993057 [THz] =     366.688919 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000    -0.415135  -0.000000   )
+ ( -0.183919   0.282384     0.106185   0.489103     0.223088  -0.000000   )
+ (  0.183919  -0.282384    -0.106185  -0.489103     0.223088   0.000000   )
+     freq (    9) =      11.469179 [THz] =     382.570630 [cm-1]
+ (  0.144785   0.126987    -0.083592   0.219949    -0.000000   0.000000   )
+ ( -0.028510  -0.055421     0.016460  -0.095993     0.663629  -0.000000   )
+ ( -0.028510  -0.055421     0.016460  -0.095993    -0.663629   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2500      0.4330      0.0000
  **************************************************************************
-     freq (    1) =       4.763610 [THz] =     158.896913 [cm-1]
- ( -0.000000  -0.000000     0.000000  -0.000000     0.569175  -0.000000   )
- ( -0.229025   0.208243     0.132227   0.360688     0.307607  -0.000000   )
- (  0.229025  -0.208243    -0.132227  -0.360688     0.307607   0.000000   )
-     freq (    2) =       5.421996 [THz] =     180.858328 [cm-1]
- (  0.519309   0.156939    -0.299823   0.271827     0.000000   0.000000   )
- (  0.293868   0.115157    -0.169665   0.199457    -0.320568   0.000000   )
- (  0.293868   0.115157    -0.169665   0.199457     0.320568   0.000000   )
-     freq (    3) =       6.330182 [THz] =     211.152152 [cm-1]
- ( -0.158560   0.269118     0.091545   0.466126     0.000000   0.000000   )
- ( -0.443683  -0.006249     0.256161  -0.010823    -0.275247   0.000000   )
- ( -0.443683  -0.006249     0.256161  -0.010823     0.275247   0.000000   )
-     freq (    4) =       9.306972 [THz] =     310.447153 [cm-1]
- (  0.000000  -0.000000    -0.000000   0.000000    -0.045546   0.000000   )
- ( -0.537621  -0.027780     0.310396  -0.048116    -0.332406  -0.000000   )
- (  0.537621   0.027780    -0.310396   0.048116    -0.332406   0.000000   )
-     freq (    5) =       9.692890 [THz] =     323.320023 [cm-1]
- ( -0.000000   0.000000    -0.000000   0.000000    -0.038902   0.000000   )
- ( -0.196791  -0.219084     0.113617  -0.379465     0.505585  -0.000000   )
- (  0.196791   0.219084    -0.113617   0.379465     0.505585   0.000000   )
-     freq (    6) =      10.044611 [THz] =     335.052159 [cm-1]
- ( -0.007342  -0.031658     0.004239  -0.054834    -0.000000   0.000000   )
- ( -0.167646   0.330499     0.096791   0.572441     0.153518  -0.000000   )
- ( -0.167646   0.330499     0.096791   0.572441    -0.153518   0.000000   )
-     freq (    7) =      10.914367 [THz] =     364.064110 [cm-1]
- (  0.341100  -0.129962    -0.196934  -0.225102    -0.000000  -0.000000   )
- ( -0.512060  -0.096433     0.295638  -0.167027    -0.042997   0.000000   )
- ( -0.512060  -0.096433     0.295638  -0.167027     0.042997   0.000000   )
-     freq (    8) =      11.069722 [THz] =     369.246173 [cm-1]
- ( -0.000000   0.000000     0.000000   0.000000    -0.427010  -0.000000   )
- ( -0.150716   0.261131     0.087016   0.452291     0.325250   0.000000   )
- (  0.150716  -0.261131    -0.087016  -0.452291     0.325250   0.000000   )
-     freq (    9) =      11.632728 [THz] =     388.026029 [cm-1]
- (  0.126844   0.127806    -0.073233   0.221366    -0.000000  -0.000000   )
- ( -0.026078  -0.061758     0.015056  -0.106968     0.663658   0.000000   )
- ( -0.026078  -0.061758     0.015056  -0.106968    -0.663658   0.000000   )
+     freq (    1) =       4.758748 [THz] =     158.734747 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000    -0.566536   0.000000   )
+ (  0.224847  -0.205019    -0.129816  -0.355103    -0.322459  -0.000000   )
+ ( -0.224847   0.205019     0.129816   0.355103    -0.322459   0.000000   )
+     freq (    2) =       5.413079 [THz] =     180.560896 [cm-1]
+ ( -0.511838  -0.168224     0.295510  -0.291372    -0.000000  -0.000000   )
+ ( -0.272972  -0.113313     0.157600  -0.196264     0.343567  -0.000000   )
+ ( -0.272972  -0.113313     0.157600  -0.196264    -0.343567   0.000000   )
+     freq (    3) =       6.336915 [THz] =     211.376725 [cm-1]
+ ( -0.181008   0.260011     0.104505   0.450353     0.000000  -0.000000   )
+ ( -0.450096  -0.012068     0.259863  -0.020902    -0.268791  -0.000000   )
+ ( -0.450096  -0.012068     0.259863  -0.020902     0.268791   0.000000   )
+     freq (    4) =       9.282715 [THz] =     309.638043 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000    -0.019594   0.000000   )
+ ( -0.480063   0.016778     0.277164   0.029061    -0.437494   0.000000   )
+ (  0.480063  -0.016778    -0.277164  -0.029061    -0.437494   0.000000   )
+     freq (    5) =       9.637816 [THz] =     321.482947 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000    -0.065758   0.000000   )
+ ( -0.312291  -0.214648     0.180301  -0.371781     0.428380   0.000000   )
+ (  0.312291   0.214648    -0.180301   0.371781     0.428380   0.000000   )
+     freq (    6) =      10.074113 [THz] =     336.036240 [cm-1]
+ ( -0.003939  -0.026979     0.002274  -0.046728     0.000000  -0.000000   )
+ ( -0.168142   0.329194     0.097077   0.570181     0.165417  -0.000000   )
+ ( -0.168142   0.329194     0.097077   0.570181    -0.165417   0.000000   )
+     freq (    7) =      10.938110 [THz] =     364.856093 [cm-1]
+ ( -0.337029   0.131725     0.194584   0.228154    -0.000000   0.000000   )
+ (  0.512937   0.094821    -0.296145   0.164234     0.052926  -0.000000   )
+ (  0.512937   0.094821    -0.296145   0.164234    -0.052926   0.000000   )
+     freq (    8) =      11.069437 [THz] =     369.236686 [cm-1]
+ (  0.000000   0.000000     0.000000  -0.000000    -0.427043  -0.000000   )
+ ( -0.153056   0.269808     0.088367   0.467322     0.293932  -0.000000   )
+ (  0.153056  -0.269808    -0.088367  -0.467322     0.293932   0.000000   )
+     freq (    9) =      11.530011 [THz] =     384.599772 [cm-1]
+ ( -0.134462  -0.130916     0.077632  -0.226753     0.000000  -0.000000   )
+ (  0.030278   0.070902    -0.017481   0.122806    -0.657524   0.000000   )
+ (  0.030278   0.070902    -0.017481   0.122806     0.657524   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2333      0.4041      0.0000
  **************************************************************************
-     freq (    1) =       4.503376 [THz] =     150.216467 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000     0.560286  -0.000000   )
- ( -0.199905   0.204550     0.115415   0.354291     0.349849   0.000000   )
- (  0.199905  -0.204550    -0.115415  -0.354291     0.349849   0.000000   )
-     freq (    2) =       5.278958 [THz] =     176.087083 [cm-1]
- (  0.518007   0.108735    -0.299071   0.188335    -0.000000  -0.000000   )
- (  0.374981   0.114346    -0.216496   0.198053    -0.240176  -0.000000   )
- (  0.374981   0.114346    -0.216496   0.198053     0.240176   0.000000   )
-     freq (    3) =       6.197485 [THz] =     206.725847 [cm-1]
- ( -0.090264   0.295830     0.052114   0.512392    -0.000000  -0.000000   )
- ( -0.395157   0.046861     0.228144   0.081166    -0.320242   0.000000   )
- ( -0.395157   0.046861     0.228144   0.081166     0.320242   0.000000   )
-     freq (    4) =       9.208182 [THz] =     307.151901 [cm-1]
- (  0.000000  -0.000000     0.000000   0.000000    -0.050643   0.000000   )
- ( -0.573296  -0.033753     0.330993  -0.058462    -0.236508   0.000000   )
- (  0.573296   0.033753    -0.330993   0.058462    -0.236508   0.000000   )
-     freq (    5) =       9.735069 [THz] =     324.726950 [cm-1]
- (  0.000000  -0.000000    -0.000000  -0.000000    -0.010040   0.000000   )
- ( -0.111731  -0.240628     0.064508  -0.416781     0.501694   0.000000   )
- (  0.111731   0.240628    -0.064508   0.416781     0.501694   0.000000   )
-     freq (    6) =      10.085839 [THz] =     336.427363 [cm-1]
- ( -0.029234  -0.034057     0.016879  -0.058988     0.000000  -0.000000   )
- ( -0.105466   0.333024     0.060891   0.576814     0.196621  -0.000000   )
- ( -0.105466   0.333024     0.060891   0.576814    -0.196621   0.000000   )
-     freq (    7) =      10.902001 [THz] =     363.651594 [cm-1]
- (  0.350334  -0.122402    -0.202265  -0.212006    -0.000000  -0.000000   )
- ( -0.530496  -0.054563     0.306282  -0.094506    -0.032709   0.000000   )
- ( -0.530496  -0.054563     0.306282  -0.094506     0.032709   0.000000   )
-     freq (    8) =      11.188895 [THz] =     373.221357 [cm-1]
- (  0.000000   0.000000     0.000000  -0.000000    -0.437196  -0.000000   )
- ( -0.122869   0.235693     0.070938   0.408233     0.402610  -0.000000   )
- (  0.122869  -0.235693    -0.070938  -0.408233     0.402610   0.000000   )
-     freq (    9) =      11.693478 [THz] =     390.052440 [cm-1]
- (  0.116960   0.130798    -0.067527   0.226549    -0.000000   0.000000   )
- ( -0.027221  -0.074897     0.015716  -0.129725     0.658208  -0.000000   )
- ( -0.027221  -0.074897     0.015716  -0.129725    -0.658208   0.000000   )
+     freq (    1) =       4.487950 [THz] =     149.701912 [cm-1]
+ (  0.000000  -0.000000     0.000000   0.000000     0.556768  -0.000000   )
+ ( -0.195712   0.200963     0.112994   0.348078     0.363854   0.000000   )
+ (  0.195712  -0.200963    -0.112994  -0.348078     0.363854   0.000000   )
+     freq (    2) =       5.291044 [THz] =     176.490226 [cm-1]
+ (  0.516215   0.120753    -0.298037   0.209151     0.000000  -0.000000   )
+ (  0.358391   0.115153    -0.206917   0.199451    -0.262460  -0.000000   )
+ (  0.358391   0.115153    -0.206917   0.199451     0.262460   0.000000   )
+     freq (    3) =       6.193505 [THz] =     206.593096 [cm-1]
+ ( -0.112901   0.287802     0.065183   0.498487     0.000000   0.000000   )
+ ( -0.404836   0.039822     0.233732   0.068974    -0.317768   0.000000   )
+ ( -0.404836   0.039822     0.233732   0.068974     0.317768   0.000000   )
+     freq (    4) =       9.220316 [THz] =     307.556647 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000    -0.036645   0.000000   )
+ ( -0.554918  -0.007496     0.320382  -0.012984    -0.297531   0.000000   )
+ (  0.554918   0.007496    -0.320382   0.012984    -0.297531   0.000000   )
+     freq (    5) =       9.672462 [THz] =     322.638604 [cm-1]
+ (  0.000000  -0.000000     0.000000   0.000000    -0.038615   0.000000   )
+ ( -0.181077  -0.236606     0.104545  -0.409813     0.481256   0.000000   )
+ (  0.181077   0.236606    -0.104545   0.409813     0.481256   0.000000   )
+     freq (    6) =      10.109271 [THz] =     337.208980 [cm-1]
+ (  0.025401   0.028142    -0.014665   0.048743     0.000000   0.000000   )
+ (  0.105833  -0.331074    -0.061103  -0.573437    -0.211216  -0.000000   )
+ (  0.105833  -0.331074    -0.061103  -0.573437     0.211216   0.000000   )
+     freq (    7) =      10.926196 [THz] =     364.458679 [cm-1]
+ ( -0.346972   0.123517     0.200324   0.213937    -0.000000   0.000000   )
+ (  0.531417   0.052823    -0.306814   0.091493     0.039084  -0.000000   )
+ (  0.531417   0.052823    -0.306814   0.091493    -0.039084   0.000000   )
+     freq (    8) =      11.173905 [THz] =     372.721348 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000    -0.440078  -0.000000   )
+ ( -0.126322   0.247376     0.072932   0.428467     0.370285   0.000000   )
+ (  0.126322  -0.247376    -0.072932  -0.428467     0.370285   0.000000   )
+     freq (    9) =      11.593724 [THz] =     386.724999 [cm-1]
+ ( -0.123527  -0.134605     0.071319  -0.233142     0.000000   0.000000   )
+ (  0.030251   0.085157    -0.017466   0.147497    -0.650664  -0.000000   )
+ (  0.030251   0.085157    -0.017466   0.147497     0.650664   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2167      0.3753      0.0000
  **************************************************************************
-     freq (    1) =       4.201087 [THz] =     140.133187 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000     0.552315  -0.000000   )
- ( -0.171740   0.200001     0.099154   0.346412     0.384898  -0.000000   )
- (  0.171740  -0.200001    -0.099154  -0.346412     0.384898   0.000000   )
-     freq (    2) =       5.057339 [THz] =     168.694664 [cm-1]
- ( -0.507778  -0.069396     0.293166  -0.120197    -0.000000  -0.000000   )
- ( -0.429214  -0.104263     0.247807  -0.180589     0.171347  -0.000000   )
- ( -0.429214  -0.104263     0.247807  -0.180589    -0.171347   0.000000   )
-     freq (    3) =       6.072426 [THz] =     202.554337 [cm-1]
- (  0.036630  -0.313684    -0.021148  -0.543317    -0.000000  -0.000000   )
- (  0.335188  -0.097612    -0.193521  -0.169068     0.338226  -0.000000   )
- (  0.335188  -0.097612    -0.193521  -0.169068    -0.338226   0.000000   )
-     freq (    4) =       9.101587 [THz] =     303.596273 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000    -0.049733  -0.000000   )
- ( -0.589237  -0.031375     0.340196  -0.054342    -0.178582   0.000000   )
- (  0.589237   0.031375    -0.340196   0.054342    -0.178582   0.000000   )
-     freq (    5) =       9.751342 [THz] =     325.269758 [cm-1]
- ( -0.000000   0.000000     0.000000   0.000000     0.019998  -0.000000   )
- ( -0.065619  -0.263362     0.037885  -0.456156     0.465426   0.000000   )
- (  0.065619   0.263362    -0.037885   0.456156     0.465426   0.000000   )
-     freq (    6) =      10.119229 [THz] =     337.541135 [cm-1]
- ( -0.052869  -0.039151     0.030524  -0.067812     0.000000   0.000000   )
- ( -0.047352   0.329999     0.027339   0.571576     0.237661  -0.000000   )
- ( -0.047352   0.329999     0.027339   0.571576    -0.237661   0.000000   )
-     freq (    7) =      10.905606 [THz] =     363.771851 [cm-1]
- (  0.355521  -0.114232    -0.205261  -0.197854     0.000000   0.000000   )
- ( -0.539803  -0.015022     0.311656  -0.026020    -0.014819  -0.000000   )
- ( -0.539803  -0.015022     0.311656  -0.026020     0.014819   0.000000   )
-     freq (    8) =      11.347359 [THz] =     378.507166 [cm-1]
- ( -0.000000  -0.000000    -0.000000  -0.000000    -0.444148  -0.000000   )
- ( -0.097701   0.203859     0.056408   0.353094     0.471598  -0.000000   )
- (  0.097701  -0.203859    -0.056408  -0.353094     0.471598   0.000000   )
-     freq (    9) =      11.752815 [THz] =     392.031695 [cm-1]
- (  0.106921   0.133243    -0.061731   0.230783    -0.000000  -0.000000   )
- ( -0.027402  -0.086615     0.015821  -0.150022     0.652581  -0.000000   )
- ( -0.027402  -0.086615     0.015821  -0.150022    -0.652581   0.000000   )
+     freq (    1) =       4.174368 [THz] =     139.241921 [cm-1]
+ ( -0.000000  -0.000000     0.000000  -0.000000     0.548276  -0.000000   )
+ ( -0.167813   0.196218     0.096887   0.339860     0.397671  -0.000000   )
+ (  0.167813  -0.196218    -0.096887  -0.339860     0.397671   0.000000   )
+     freq (    2) =       5.086092 [THz] =     169.653760 [cm-1]
+ ( -0.509279  -0.078595     0.294032  -0.136131    -0.000000   0.000000   )
+ ( -0.419103  -0.106283     0.241969  -0.184087     0.188029   0.000000   )
+ ( -0.419103  -0.106283     0.241969  -0.184087    -0.188029   0.000000   )
+     freq (    3) =       6.063251 [THz] =     202.248291 [cm-1]
+ (  0.054377  -0.308201    -0.031395  -0.533820    -0.000000  -0.000000   )
+ (  0.344646  -0.090989    -0.198981  -0.157598     0.341413  -0.000000   )
+ (  0.344646  -0.090989    -0.198981  -0.157598    -0.341413   0.000000   )
+     freq (    4) =       9.129528 [THz] =     304.528266 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000    -0.041734  -0.000000   )
+ ( -0.583278  -0.015765     0.336756  -0.027305    -0.210992  -0.000000   )
+ (  0.583278   0.015765    -0.336756   0.027305    -0.210992   0.000000   )
+     freq (    5) =       9.702622 [THz] =     323.644640 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000    -0.006212  -0.000000   )
+ ( -0.104757  -0.259192     0.060482  -0.448934     0.465431  -0.000000   )
+ (  0.104757   0.259192    -0.060482   0.448934     0.465431   0.000000   )
+     freq (    6) =      10.135073 [THz] =     338.069646 [cm-1]
+ ( -0.048551  -0.032293     0.028031  -0.055933    -0.000000   0.000000   )
+ ( -0.047957   0.327310     0.027688   0.566918     0.254456  -0.000000   )
+ ( -0.047957   0.327310     0.027688   0.566918    -0.254456   0.000000   )
+     freq (    7) =      10.930266 [THz] =     364.594422 [cm-1]
+ (  0.352919  -0.114472    -0.203758  -0.198270    -0.000000  -0.000000   )
+ ( -0.540618  -0.013789     0.312126  -0.023884    -0.017519   0.000000   )
+ ( -0.540618  -0.013789     0.312126  -0.023884     0.017519   0.000000   )
+     freq (    8) =      11.317122 [THz] =     377.498571 [cm-1]
+ (  0.000000   0.000000     0.000000   0.000000    -0.450305  -0.000000   )
+ ( -0.101760   0.216852     0.058751   0.375598     0.443517  -0.000000   )
+ (  0.101760  -0.216852    -0.058751  -0.375598     0.443517   0.000000   )
+     freq (    9) =      11.656013 [THz] =     388.802744 [cm-1]
+ (  0.112409   0.137763    -0.064899   0.238613     0.000000   0.000000   )
+ ( -0.029290  -0.097861     0.016911  -0.169500     0.643559  -0.000000   )
+ ( -0.029290  -0.097861     0.016911  -0.169500    -0.643559   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2000      0.3464      0.0000
  **************************************************************************
-     freq (    1) =       3.861542 [THz] =     128.807176 [cm-1]
- (  0.000000  -0.000000    -0.000000  -0.000000     0.545756  -0.000000   )
- ( -0.145266   0.194699     0.083870   0.337228     0.413894  -0.000000   )
- (  0.145266  -0.194699    -0.083870  -0.337228     0.413894   0.000000   )
-     freq (    2) =       4.777283 [THz] =     159.353016 [cm-1]
- ( -0.497375  -0.043669     0.287160  -0.075638     0.000000  -0.000000   )
- ( -0.460341  -0.091779     0.265778  -0.158966     0.122553  -0.000000   )
- ( -0.460341  -0.091779     0.265778  -0.158966    -0.122553   0.000000   )
-     freq (    3) =       5.925155 [THz] =     197.641899 [cm-1]
- ( -0.006017   0.321949     0.003474   0.557632     0.000000   0.000000   )
- ( -0.278072   0.141620     0.160545   0.245294    -0.330680   0.000000   )
- ( -0.278072   0.141620     0.160545   0.245294     0.330680   0.000000   )
-     freq (    4) =       8.996394 [THz] =     300.087400 [cm-1]
- ( -0.000000   0.000000    -0.000000   0.000000    -0.046184  -0.000000   )
- ( -0.598002  -0.026410     0.345257  -0.045742    -0.139050  -0.000000   )
- (  0.598002   0.026410    -0.345257   0.045742    -0.139050   0.000000   )
-     freq (    5) =       9.728924 [THz] =     324.521958 [cm-1]
- ( -0.000000  -0.000000    -0.000000   0.000000     0.047138  -0.000000   )
- ( -0.039945  -0.282821     0.023062  -0.489860     0.420489  -0.000000   )
- (  0.039945   0.282821    -0.023062   0.489860     0.420489   0.000000   )
-     freq (    6) =      10.155560 [THz] =     338.753014 [cm-1]
- ( -0.073952  -0.047838     0.042696  -0.082858     0.000000   0.000000   )
- (  0.001775   0.322619    -0.001025   0.558792     0.274665  -0.000000   )
- (  0.001775   0.322619    -0.001025   0.558792    -0.274665   0.000000   )
-     freq (    7) =      10.922866 [THz] =     364.347595 [cm-1]
- ( -0.357398   0.106071     0.206343   0.183725    -0.000000  -0.000000   )
- (  0.541621  -0.017111    -0.312705  -0.029643    -0.005647   0.000000   )
- (  0.541621  -0.017111    -0.312705  -0.029643     0.005647   0.000000   )
-     freq (    8) =      11.545271 [THz] =     385.108781 [cm-1]
- ( -0.000000  -0.000000     0.000000  -0.000000     0.447068  -0.000000   )
- (  0.075467  -0.170853    -0.043571  -0.295926    -0.525079   0.000000   )
- ( -0.075467   0.170853     0.043571   0.295926    -0.525079   0.000000   )
-     freq (    9) =      11.807232 [THz] =     393.846853 [cm-1]
- (  0.096922   0.134936    -0.055958   0.233717     0.000000  -0.000000   )
- ( -0.027030  -0.096702     0.015606  -0.167493     0.647258  -0.000000   )
- ( -0.027030  -0.096702     0.015606  -0.167493    -0.647258   0.000000   )
+     freq (    1) =       3.817095 [THz] =     127.324570 [cm-1]
+ ( -0.000000  -0.000000     0.000000  -0.000000     0.541491   0.000000   )
+ ( -0.141694   0.190745     0.081807   0.330381     0.425546  -0.000000   )
+ (  0.141694  -0.190745    -0.081807  -0.330381     0.425546   0.000000   )
+     freq (    2) =       4.816214 [THz] =     160.651606 [cm-1]
+ ( -0.499713  -0.049774     0.288509  -0.086211    -0.000000  -0.000000   )
+ ( -0.454586  -0.093793     0.262456  -0.162454     0.133602  -0.000000   )
+ ( -0.454586  -0.093793     0.262456  -0.162454    -0.133602   0.000000   )
+     freq (    3) =       5.916912 [THz] =     197.366942 [cm-1]
+ ( -0.018114   0.318651     0.010458   0.551919    -0.000000   0.000000   )
+ ( -0.285445   0.136066     0.164802   0.235673    -0.337655   0.000000   )
+ ( -0.285445   0.136066     0.164802   0.235673     0.337655   0.000000   )
+     freq (    4) =       9.031689 [THz] =     301.264708 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000    -0.041145  -0.000000   )
+ ( -0.595847  -0.016142     0.344012  -0.027958    -0.157268  -0.000000   )
+ (  0.595847   0.016142    -0.344012   0.027958    -0.157268   0.000000   )
+     freq (    5) =       9.697557 [THz] =     323.475671 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000     0.024667  -0.000000   )
+ ( -0.063545  -0.279603     0.036688  -0.484287     0.426146  -0.000000   )
+ (  0.063545   0.279603    -0.036688   0.484287     0.426146   0.000000   )
+     freq (    6) =      10.162752 [THz] =     338.992906 [cm-1]
+ ( -0.069040  -0.040376     0.039860  -0.069934    -0.000000   0.000000   )
+ (  0.000467   0.319184    -0.000270   0.552842     0.293341  -0.000000   )
+ (  0.000467   0.319184    -0.000270   0.552842    -0.293341   0.000000   )
+     freq (    7) =      10.947645 [THz] =     365.174135 [cm-1]
+ ( -0.355596   0.105417     0.205302   0.182593    -0.000000  -0.000000   )
+ (  0.542384  -0.017311    -0.313146  -0.029992    -0.005899  -0.000000   )
+ (  0.542384  -0.017311    -0.313146  -0.029992     0.005899   0.000000   )
+     freq (    8) =      11.502609 [THz] =     383.685745 [cm-1]
+ ( -0.000000  -0.000000     0.000000  -0.000000    -0.455559   0.000000   )
+ ( -0.079326   0.182979     0.045799   0.316929     0.503902  -0.000000   )
+ (  0.079326  -0.182979    -0.045799  -0.316929     0.503902   0.000000   )
+     freq (    9) =      11.713111 [THz] =     390.707325 [cm-1]
+ ( -0.101445  -0.140153     0.058569  -0.242752     0.000000  -0.000000   )
+ (  0.027986   0.108819    -0.016158   0.188481    -0.636744   0.000000   )
+ (  0.027986   0.108819    -0.016158   0.188481     0.636744   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1833      0.3175      0.0000
  **************************************************************************
-     freq (    1) =       3.490191 [THz] =     116.420245 [cm-1]
- (  0.000000  -0.000000    -0.000000   0.000000     0.540923   0.000000   )
- ( -0.120947   0.188615     0.069829   0.326692     0.438057   0.000000   )
- (  0.120947  -0.188615    -0.069829  -0.326692     0.438057   0.000000   )
-     freq (    2) =       4.457352 [THz] =     148.681263 [cm-1]
- ( -0.490322  -0.028263     0.283088  -0.048953     0.000000   0.000000   )
- ( -0.477789  -0.080153     0.275852  -0.138828     0.089725   0.000000   )
- ( -0.477789  -0.080153     0.275852  -0.138828    -0.089725   0.000000   )
-     freq (    3) =       5.730502 [THz] =     191.148960 [cm-1]
- ( -0.006606  -0.323513     0.003814  -0.560342     0.000000   0.000000   )
- (  0.228825  -0.178064    -0.132112  -0.308416     0.306606   0.000000   )
- (  0.228825  -0.178064    -0.132112  -0.308416    -0.306606   0.000000   )
-     freq (    4) =       8.896371 [THz] =     296.750987 [cm-1]
- ( -0.000000  -0.000000     0.000000  -0.000000     0.041425   0.000000   )
- (  0.603365   0.020975    -0.348353   0.036329     0.109469  -0.000000   )
- ( -0.603365  -0.020975     0.348353  -0.036329     0.109469   0.000000   )
-     freq (    5) =       9.667743 [THz] =     322.481195 [cm-1]
- (  0.000000  -0.000000    -0.000000   0.000000    -0.068777   0.000000   )
- (  0.025479   0.297882    -0.014710   0.515946    -0.376610   0.000000   )
- ( -0.025479  -0.297882     0.014710  -0.515946    -0.376610   0.000000   )
-     freq (    6) =      10.206264 [THz] =     340.444327 [cm-1]
- (  0.090024   0.059682    -0.051975   0.103372     0.000000   0.000000   )
- ( -0.039773  -0.312831     0.022963  -0.541840    -0.306448   0.000000   )
- ( -0.039773  -0.312831     0.022963  -0.541840     0.306448   0.000000   )
-     freq (    7) =      10.948978 [THz] =     365.218601 [cm-1]
- (  0.357626  -0.098392    -0.206475  -0.170421    -0.000000   0.000000   )
- ( -0.539677   0.040135     0.311583   0.069518     0.024391  -0.000000   )
- ( -0.539677   0.040135     0.311583   0.069518    -0.024391   0.000000   )
-     freq (    8) =      11.774832 [THz] =     392.766120 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000     0.447117  -0.000000   )
- (  0.056788  -0.140809    -0.032786  -0.243889    -0.562525   0.000000   )
- ( -0.056788   0.140809     0.032786   0.243889    -0.562525   0.000000   )
-     freq (    9) =      11.853959 [THz] =     395.405520 [cm-1]
- (  0.087094   0.135696    -0.050284   0.235032    -0.000000   0.000000   )
- ( -0.026344  -0.105051     0.015210  -0.181954     0.642688  -0.000000   )
- ( -0.026344  -0.105051     0.015210  -0.181954    -0.642688   0.000000   )
+     freq (    1) =       3.415808 [THz] =     113.939075 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000     0.536599   0.000000   )
+ ( -0.117714   0.184409     0.067962   0.319406     0.448919  -0.000000   )
+ (  0.117714  -0.184409    -0.067962  -0.319406     0.448919   0.000000   )
+     freq (    2) =       4.501845 [THz] =     150.165395 [cm-1]
+ ( -0.492574  -0.032231     0.284388  -0.055826     0.000000  -0.000000   )
+ ( -0.474352  -0.081806     0.273867  -0.141691     0.096891  -0.000000   )
+ ( -0.474352  -0.081806     0.273867  -0.141691    -0.096891   0.000000   )
+     freq (    3) =       5.726791 [THz] =     191.025185 [cm-1]
+ ( -0.001299   0.321710     0.000750   0.557218    -0.000000  -0.000000   )
+ ( -0.234188   0.173623     0.135208   0.300723    -0.315118   0.000000   )
+ ( -0.234188   0.173623     0.135208   0.300723     0.315118   0.000000   )
+     freq (    4) =       8.935229 [THz] =     298.047149 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000    -0.038013  -0.000000   )
+ ( -0.602515  -0.013511     0.347862  -0.023401    -0.120479   0.000000   )
+ (  0.602515   0.013511    -0.347862   0.023401    -0.120479   0.000000   )
+     freq (    5) =       9.649935 [THz] =     321.887197 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000     0.049944  -0.000000   )
+ ( -0.040999  -0.295881     0.023671  -0.512481     0.382531  -0.000000   )
+ (  0.040999   0.295881    -0.023671   0.512481     0.382531   0.000000   )
+     freq (    6) =      10.204795 [THz] =     340.395317 [cm-1]
+ ( -0.084454  -0.051873     0.048759  -0.089847     0.000000   0.000000   )
+ (  0.037412   0.308659    -0.021600   0.534613     0.326979  -0.000000   )
+ (  0.037412   0.308659    -0.021600   0.534613    -0.326979   0.000000   )
+     freq (    7) =      10.973463 [THz] =     366.035323 [cm-1]
+ ( -0.356611   0.096946     0.205889   0.167917     0.000000  -0.000000   )
+ (  0.540559  -0.039081    -0.312092  -0.067692    -0.026584   0.000000   )
+ (  0.540559  -0.039081    -0.312092  -0.067692     0.026584   0.000000   )
+     freq (    8) =      11.723735 [THz] =     391.061689 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000     0.456629  -0.000000   )
+ (  0.059950  -0.150926    -0.034612  -0.261411    -0.547575   0.000000   )
+ ( -0.059950   0.150926     0.034612   0.261411    -0.547575   0.000000   )
+     freq (    9) =      11.762012 [THz] =     392.338494 [cm-1]
+ ( -0.090841  -0.141598     0.052447  -0.245255     0.000000  -0.000000   )
+ (  0.026643   0.117965    -0.015382   0.204321    -0.630706   0.000000   )
+ (  0.026643   0.117965    -0.015382   0.204321     0.630706   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1667      0.2887      0.0000
  **************************************************************************
-     freq (    1) =       3.093415 [THz] =     103.185223 [cm-1]
- (  0.000000  -0.000000    -0.000000  -0.000000     0.537997   0.000000   )
- ( -0.099023   0.181622     0.057171   0.314579     0.458540   0.000000   )
- (  0.099023  -0.181622    -0.057171  -0.314579     0.458540   0.000000   )
-     freq (    2) =       4.109245 [THz] =     137.069667 [cm-1]
- (  0.486657   0.019225    -0.280972   0.033298    -0.000000  -0.000000   )
- (  0.487766   0.070055    -0.281612   0.121339    -0.067227  -0.000000   )
- (  0.487766   0.070055    -0.281612   0.121339     0.067227   0.000000   )
-     freq (    3) =       5.474641 [THz] =     182.614353 [cm-1]
- (  0.008790   0.320996    -0.005075   0.555981    -0.000000   0.000000   )
- ( -0.187545   0.207299     0.108279   0.359052    -0.274013   0.000000   )
- ( -0.187545   0.207299     0.108279   0.359052     0.274013   0.000000   )
-     freq (    4) =       8.803019 [THz] =     293.637096 [cm-1]
- (  0.000000  -0.000000    -0.000000   0.000000    -0.036148  -0.000000   )
- ( -0.606792  -0.015918     0.350331  -0.027570    -0.086051   0.000000   )
- (  0.606792   0.015918    -0.350331   0.027570    -0.086051   0.000000   )
-     freq (    5) =       9.573118 [THz] =     319.324838 [cm-1]
- (  0.000000  -0.000000     0.000000  -0.000000     0.084366  -0.000000   )
- ( -0.017139  -0.309243     0.009895  -0.535624     0.336934   0.000000   )
- (  0.017139   0.309243    -0.009895   0.535624     0.336934   0.000000   )
-     freq (    6) =      10.278520 [THz] =     342.854511 [cm-1]
- ( -0.100520  -0.073543     0.058035  -0.127379    -0.000000   0.000000   )
- (  0.067047   0.302508    -0.038710   0.523959     0.332278  -0.000000   )
- (  0.067047   0.302508    -0.038710   0.523959    -0.332278   0.000000   )
-     freq (    7) =      10.979405 [THz] =     366.233518 [cm-1]
- ( -0.357466   0.091312     0.206383   0.158158    -0.000000  -0.000000   )
- (  0.537024  -0.054949    -0.310051  -0.095175    -0.039140   0.000000   )
- (  0.537024  -0.054949    -0.310051  -0.095175     0.039140   0.000000   )
-     freq (    8) =      11.891094 [THz] =     396.644194 [cm-1]
- (  0.077492   0.135354    -0.044740   0.234440    -0.000000  -0.000000   )
- ( -0.025437  -0.111601     0.014686  -0.193298     0.639276   0.000000   )
- ( -0.025437  -0.111601     0.014686  -0.193298    -0.639276   0.000000   )
-     freq (    9) =      12.024398 [THz] =     401.090737 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000     0.445675  -0.000000   )
- (  0.041774  -0.115327    -0.024118  -0.199752    -0.587503  -0.000000   )
- ( -0.041774   0.115327     0.024118   0.199752    -0.587503   0.000000   )
+     freq (    1) =       2.974353 [THz] =      99.213735 [cm-1]
+ (  0.000000  -0.000000     0.000000   0.000000     0.533623   0.000000   )
+ ( -0.096123   0.177085     0.055497   0.306720     0.468901   0.000000   )
+ (  0.096123  -0.177085    -0.055497  -0.306720     0.468901   0.000000   )
+     freq (    2) =       4.157712 [THz] =     138.686341 [cm-1]
+ (  0.488659   0.021884    -0.282127   0.037904    -0.000000  -0.000000   )
+ (  0.485519   0.071355    -0.280314   0.123591    -0.071971  -0.000000   )
+ (  0.485519   0.071355    -0.280314   0.123591     0.071971   0.000000   )
+     freq (    3) =       5.477305 [THz] =     182.703227 [cm-1]
+ (  0.003576   0.320188    -0.002065   0.554582    -0.000000  -0.000000   )
+ ( -0.191449   0.203852     0.110533   0.353082    -0.282591  -0.000000   )
+ ( -0.191449   0.203852     0.110533   0.353082     0.282591   0.000000   )
+     freq (    4) =       8.843839 [THz] =     294.998701 [cm-1]
+ (  0.000000   0.000000     0.000000   0.000000    -0.033729  -0.000000   )
+ ( -0.606435  -0.010054     0.350125  -0.017414    -0.093146   0.000000   )
+ (  0.606435   0.010054    -0.350125   0.017414    -0.093146   0.000000   )
+     freq (    5) =       9.564522 [THz] =     319.038100 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000     0.068317  -0.000000   )
+ ( -0.028279  -0.308200     0.016327  -0.533818     0.341542   0.000000   )
+ (  0.028279   0.308200    -0.016327   0.533818     0.341542   0.000000   )
+     freq (    6) =      10.269647 [THz] =     342.558543 [cm-1]
+ ( -0.094274  -0.065493     0.054429  -0.113436    -0.000000  -0.000000   )
+ (  0.063449   0.297567    -0.036632   0.515402     0.354885  -0.000000   )
+ (  0.063449   0.297567    -0.036632   0.515402    -0.354885   0.000000   )
+     freq (    7) =      11.003433 [THz] =     367.035016 [cm-1]
+ ( -0.357123   0.089196     0.206185   0.154492     0.000000  -0.000000   )
+ (  0.538172  -0.052669    -0.310714  -0.091226    -0.042370   0.000000   )
+ (  0.538172  -0.052669    -0.310714  -0.091226     0.042370   0.000000   )
+     freq (    8) =      11.800633 [THz] =     393.626747 [cm-1]
+ (  0.080671   0.141961    -0.046575   0.245883     0.000000  -0.000000   )
+ ( -0.025349  -0.125313     0.014635  -0.217048     0.625848   0.000000   )
+ ( -0.025349  -0.125313     0.014635  -0.217048    -0.625848   0.000000   )
+     freq (    9) =      11.967510 [THz] =     399.193163 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000     0.455435  -0.000000   )
+ (  0.044170  -0.123411    -0.025502  -0.213755    -0.576860  -0.000000   )
+ ( -0.044170   0.123411     0.025502   0.213755    -0.576860   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1500      0.2598      0.0000
  **************************************************************************
-     freq (    1) =       2.678783 [THz] =      89.354573 [cm-1]
- (  0.000000  -0.000000    -0.000000   0.000000     0.537052   0.000000   )
- ( -0.079567   0.173512     0.045938   0.300531     0.476362  -0.000000   )
- (  0.079567  -0.173512    -0.045938  -0.300531     0.476362   0.000000   )
-     freq (    2) =       3.739882 [THz] =     124.749043 [cm-1]
- (  0.485564   0.013880    -0.280340   0.024042    -0.000000  -0.000000   )
- (  0.493552   0.061298    -0.284952   0.106172    -0.051106  -0.000000   )
- (  0.493552   0.061298    -0.284952   0.106172     0.051106   0.000000   )
-     freq (    3) =       5.152903 [THz] =     171.882331 [cm-1]
- (  0.006191   0.316323    -0.003574   0.547887     0.000000   0.000000   )
- ( -0.153267   0.230051     0.088489   0.398461    -0.238409   0.000000   )
- ( -0.153267   0.230051     0.088489   0.398461     0.238409   0.000000   )
-     freq (    4) =       8.716675 [THz] =     290.756984 [cm-1]
- ( -0.000000   0.000000    -0.000000   0.000000    -0.030725  -0.000000   )
- ( -0.609002  -0.011588     0.351608  -0.020070    -0.066927  -0.000000   )
- (  0.609002   0.011588    -0.351608   0.020070    -0.066927   0.000000   )
-     freq (    5) =       9.451397 [THz] =     315.264666 [cm-1]
- (  0.000000  -0.000000     0.000000   0.000000     0.094414  -0.000000   )
- ( -0.012035  -0.318003     0.006948  -0.550798     0.301406   0.000000   )
- (  0.012035   0.318003    -0.006948   0.550798     0.301406   0.000000   )
-     freq (    6) =      10.373618 [THz] =     346.026666 [cm-1]
- (  0.105949   0.088308    -0.061170   0.152953     0.000000  -0.000000   )
- ( -0.085183  -0.293088     0.049181  -0.507642    -0.351630  -0.000000   )
- ( -0.085183  -0.293088     0.049181  -0.507642     0.351630   0.000000   )
-     freq (    7) =      11.011008 [THz] =     367.287690 [cm-1]
- ( -0.357492   0.084720     0.206398   0.146740     0.000000  -0.000000   )
- (  0.535236  -0.063353    -0.309018  -0.109732    -0.049196   0.000000   )
- (  0.535236  -0.063353    -0.309018  -0.109732     0.049196   0.000000   )
-     freq (    8) =      11.917682 [THz] =     397.531095 [cm-1]
- ( -0.068108  -0.133738     0.039322  -0.231641     0.000000  -0.000000   )
- (  0.024298   0.116267    -0.014028   0.201380    -0.637399   0.000000   )
- (  0.024298   0.116267    -0.014028   0.201380     0.637399   0.000000   )
-     freq (    9) =      12.282132 [THz] =     409.687840 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000     0.443555  -0.000000   )
- (  0.030060  -0.094260    -0.017355  -0.163264    -0.604057   0.000000   )
- ( -0.030060   0.094260     0.017355   0.163264    -0.604057   0.000000   )
+     freq (    1) =       2.503367 [THz] =      83.503347 [cm-1]
+ (  0.000000  -0.000000     0.000000   0.000000     0.532515   0.000000   )
+ ( -0.077044   0.168686     0.044481   0.292173     0.486292   0.000000   )
+ (  0.077044  -0.168686    -0.044481  -0.292173     0.486292   0.000000   )
+     freq (    2) =       3.793993 [THz] =     126.553984 [cm-1]
+ (  0.487396   0.015751    -0.281399   0.027282    -0.000000  -0.000000   )
+ (  0.491914   0.062331    -0.284007   0.107962    -0.054348  -0.000000   )
+ (  0.491914   0.062331    -0.284007   0.107962     0.054348   0.000000   )
+     freq (    3) =       5.163656 [THz] =     172.241016 [cm-1]
+ (  0.002622   0.316190    -0.001514   0.547657    -0.000000   0.000000   )
+ ( -0.156180   0.227408     0.090170   0.393882    -0.246299   0.000000   )
+ ( -0.156180   0.227408     0.090170   0.393882     0.246299   0.000000   )
+     freq (    4) =       8.759181 [THz] =     292.174820 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000    -0.028980  -0.000000   )
+ ( -0.608844  -0.006810     0.351516  -0.011795    -0.071690  -0.000000   )
+ (  0.608844   0.006810    -0.351516   0.011795    -0.071690   0.000000   )
+     freq (    5) =       9.450081 [THz] =     315.220766 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000     0.080401  -0.000000   )
+ ( -0.020537  -0.317578     0.011857  -0.550062     0.304601   0.000000   )
+ (  0.020537   0.317578    -0.011857   0.550062     0.304601   0.000000   )
+     freq (    6) =      10.359530 [THz] =     345.556714 [cm-1]
+ ( -0.099023  -0.079974     0.057171  -0.138520     0.000000  -0.000000   )
+ (  0.080271   0.287298    -0.046345   0.497615     0.376722   0.000000   )
+ (  0.080271   0.287298    -0.046345   0.497615    -0.376722   0.000000   )
+     freq (    7) =      11.034799 [THz] =     368.081271 [cm-1]
+ ( -0.357623   0.082029     0.206474   0.142080    -0.000000   0.000000   )
+ (  0.536725  -0.059988    -0.309878  -0.103904    -0.052786   0.000000   )
+ (  0.536725  -0.059988    -0.309878  -0.103904     0.052786   0.000000   )
+     freq (    8) =      11.827889 [THz] =     394.535907 [cm-1]
+ (  0.070920   0.141114    -0.040946   0.244416     0.000000   0.000000   )
+ ( -0.024065  -0.130877     0.013894  -0.226686     0.622522  -0.000000   )
+ ( -0.024065  -0.130877     0.013894  -0.226686    -0.622522   0.000000   )
+     freq (    9) =      12.220259 [THz] =     407.623970 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.453288  -0.000000   )
+ (  0.031815  -0.100705    -0.018369  -0.174426    -0.596112   0.000000   )
+ ( -0.031815   0.100705     0.018369   0.174426    -0.596112   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1333      0.2309      0.0000
  **************************************************************************
-     freq (    1) =       2.255205 [THz] =      75.225550 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000     0.538076  -0.000000   )
- ( -0.062526   0.164008     0.036099   0.284071     0.492371   0.000000   )
- (  0.062526  -0.164008    -0.036099  -0.284071     0.492371   0.000000   )
-     freq (    2) =       3.353661 [THz] =     111.866081 [cm-1]
- (  0.486230   0.010616    -0.280725   0.018388     0.000000  -0.000000   )
- (  0.496882   0.053516    -0.286875   0.092693    -0.038948  -0.000000   )
- (  0.496882   0.053516    -0.286875   0.092693     0.038948   0.000000   )
-     freq (    3) =       4.766307 [THz] =     158.986881 [cm-1]
- (  0.002211   0.310869    -0.001277   0.538441    -0.000000  -0.000000   )
- ( -0.124898   0.247316     0.072110   0.428363    -0.203122  -0.000000   )
- ( -0.124898   0.247316     0.072110   0.428363     0.203122   0.000000   )
-     freq (    4) =       8.637116 [THz] =     288.103179 [cm-1]
- (  0.000000   0.000000    -0.000000  -0.000000     0.025370   0.000000   )
- (  0.610413   0.008099    -0.352422   0.014027     0.051089  -0.000000   )
- ( -0.610413  -0.008099     0.352422  -0.014027     0.051089   0.000000   )
-     freq (    5) =       9.308472 [THz] =     310.497216 [cm-1]
- (  0.000000  -0.000000    -0.000000  -0.000000     0.099602  -0.000000   )
- ( -0.008581  -0.325066     0.004955  -0.563031     0.268830  -0.000000   )
- (  0.008581   0.325066    -0.004955   0.563031     0.268830   0.000000   )
-     freq (    6) =      10.487993 [THz] =     349.841782 [cm-1]
- (  0.107226   0.103274    -0.061907   0.178876    -0.000000   0.000000   )
- ( -0.095998  -0.285576     0.055424  -0.494632    -0.364008   0.000000   )
- ( -0.095998  -0.285576     0.055424  -0.494632     0.364008   0.000000   )
-     freq (    7) =      11.041977 [THz] =     368.320696 [cm-1]
- ( -0.357849   0.078424     0.206604   0.135835    -0.000000   0.000000   )
- (  0.534796  -0.067074    -0.308765  -0.116176    -0.054681  -0.000000   )
- (  0.534796  -0.067074    -0.308765  -0.116176     0.054681   0.000000   )
-     freq (    8) =      11.933741 [THz] =     398.066758 [cm-1]
- ( -0.058896  -0.130634     0.034003  -0.226264    -0.000000   0.000000   )
- (  0.022861   0.118869    -0.013199   0.205887    -0.637449  -0.000000   )
- (  0.022861   0.118869    -0.013199   0.205887     0.637449   0.000000   )
-     freq (    9) =      12.537713 [THz] =     418.213082 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000    -0.441123   0.000000   )
- ( -0.021106   0.076833     0.012186   0.133079     0.615222   0.000000   )
- (  0.021106  -0.076833    -0.012186  -0.133079     0.615222   0.000000   )
+     freq (    1) =       2.020809 [THz] =      67.406926 [cm-1]
+ (  0.000000  -0.000000    -0.000000  -0.000000     0.533236  -0.000000   )
+ ( -0.060457   0.159118     0.034905   0.275601     0.501679  -0.000000   )
+ (  0.060457  -0.159118    -0.034905  -0.275601     0.501679   0.000000   )
+     freq (    2) =       3.417700 [THz] =     114.002216 [cm-1]
+ (  0.488027   0.011997    -0.281763   0.020781    -0.000000  -0.000000   )
+ (  0.495539   0.054360    -0.286100   0.094155    -0.041226   0.000000   )
+ (  0.495539   0.054360    -0.286100   0.094155     0.041226   0.000000   )
+     freq (    3) =       4.787582 [THz] =     159.696547 [cm-1]
+ ( -0.000347   0.311216     0.000200   0.539041     0.000000  -0.000000   )
+ ( -0.127128   0.245270     0.073397   0.424820    -0.210027   0.000000   )
+ ( -0.127128   0.245270     0.073397   0.424820     0.210027   0.000000   )
+     freq (    4) =       8.681667 [THz] =     289.589250 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000     0.024132   0.000000   )
+ (  0.610341   0.004253    -0.352380   0.007366     0.054303   0.000000   )
+ ( -0.610341  -0.004253     0.352380  -0.007366     0.054303   0.000000   )
+     freq (    5) =       9.315087 [THz] =     310.717855 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.087367  -0.000000   )
+ ( -0.015162  -0.324986     0.008754  -0.562893     0.270948  -0.000000   )
+ (  0.015162   0.324986    -0.008754   0.562893     0.270948   0.000000   )
+     freq (    6) =      10.471184 [THz] =     349.281102 [cm-1]
+ (  0.099603   0.094529    -0.057506   0.163729    -0.000000   0.000000   )
+ ( -0.089726  -0.278824     0.051803  -0.482938    -0.392184   0.000000   )
+ ( -0.089726  -0.278824     0.051803  -0.482938     0.392184   0.000000   )
+     freq (    7) =      11.066000 [THz] =     369.122017 [cm-1]
+ ( -0.358234   0.075224     0.206827   0.130293     0.000000   0.000000   )
+ (  0.536644  -0.062776    -0.309832  -0.108732    -0.058154   0.000000   )
+ (  0.536644  -0.062776    -0.309832  -0.108732     0.058154   0.000000   )
+     freq (    8) =      11.843658 [THz] =     395.061892 [cm-1]
+ (  0.061520   0.138898    -0.035519   0.240578    -0.000000   0.000000   )
+ ( -0.022690  -0.134568     0.013100  -0.233078     0.621105   0.000000   )
+ ( -0.022690  -0.134568     0.013100  -0.233078    -0.621105   0.000000   )
+     freq (    9) =      12.471007 [THz] =     415.988032 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000     0.450675   0.000000   )
+ (  0.022360  -0.081973    -0.012909  -0.141982    -0.609017   0.000000   )
+ ( -0.022360   0.081973     0.012909   0.141982    -0.609017   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1167      0.2021      0.0000
  **************************************************************************
-     freq (    1) =       1.832987 [THz] =      61.141850 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000    -0.540975   0.000000   )
- (  0.047776  -0.152771    -0.027583  -0.264608    -0.507221   0.000000   )
- ( -0.047776   0.152771     0.027583   0.264608    -0.507221   0.000000   )
-     freq (    2) =       2.953836 [THz] =      98.529362 [cm-1]
- (  0.487996   0.008479    -0.281745   0.014687    -0.000000  -0.000000   )
- (  0.498725   0.046367    -0.287939   0.080312    -0.029341  -0.000000   )
- (  0.498725   0.046367    -0.287939   0.080312     0.029341   0.000000   )
-     freq (    3) =       4.318807 [THz] =     144.059899 [cm-1]
- ( -0.001400   0.305525     0.000808   0.529185     0.000000   0.000000   )
- ( -0.101327   0.260177     0.058501   0.450640    -0.169850   0.000000   )
- ( -0.101327   0.260177     0.058501   0.450640     0.169850   0.000000   )
-     freq (    4) =       8.564017 [THz] =     285.664865 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000     0.020229  -0.000000   )
- (  0.611292   0.005432    -0.352930   0.009407     0.037952   0.000000   )
- ( -0.611292  -0.005432     0.352930  -0.009407     0.037952   0.000000   )
-     freq (    5) =       9.149914 [THz] =     305.208293 [cm-1]
- (  0.000000  -0.000000     0.000000   0.000000     0.100416   0.000000   )
- ( -0.005980  -0.331035     0.003453  -0.573369     0.237854   0.000000   )
- (  0.005980   0.331035    -0.003453   0.573369     0.237854   0.000000   )
-     freq (    6) =      10.615166 [THz] =     354.083817 [cm-1]
- ( -0.105324  -0.118196     0.060809  -0.204721    -0.000000   0.000000   )
- (  0.101178   0.280661    -0.058415   0.486120     0.368689   0.000000   )
- (  0.101178   0.280661    -0.058415   0.486120    -0.368689   0.000000   )
-     freq (    7) =      11.071364 [THz] =     369.300942 [cm-1]
- (  0.358498  -0.072249    -0.206979  -0.125140     0.000000  -0.000000   )
- ( -0.535609   0.067508     0.309234   0.116928     0.056098  -0.000000   )
- ( -0.535609   0.067508     0.309234   0.116928    -0.056098   0.000000   )
-     freq (    8) =      11.940172 [THz] =     398.281275 [cm-1]
- (  0.049789   0.125748    -0.028746   0.217801    -0.000000   0.000000   )
- ( -0.021032  -0.119071     0.012143  -0.206237     0.639860  -0.000000   )
- ( -0.021032  -0.119071     0.012143  -0.206237    -0.639860   0.000000   )
-     freq (    9) =      12.782720 [THz] =     426.385653 [cm-1]
- (  0.000000  -0.000000     0.000000  -0.000000    -0.438558  -0.000000   )
- ( -0.014383   0.062233     0.008304   0.107791     0.622949  -0.000000   )
- (  0.014383  -0.062233    -0.008304  -0.107791     0.622949   0.000000   )
+     freq (    1) =       1.550155 [THz] =      51.707610 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000     0.535795  -0.000000   )
+ ( -0.046217   0.148188     0.026684   0.256669     0.515534   0.000000   )
+ (  0.046217  -0.148188    -0.026684  -0.256669     0.515534   0.000000   )
+     freq (    2) =       3.032770 [THz] =     101.162327 [cm-1]
+ (  0.489846   0.009531    -0.282813   0.016510     0.000000   0.000000   )
+ (  0.497518   0.047068    -0.287242   0.081526    -0.030954   0.000000   )
+ (  0.497518   0.047068    -0.287242   0.081526     0.030954   0.000000   )
+     freq (    3) =       4.353279 [THz] =     145.209748 [cm-1]
+ ( -0.003302   0.306214     0.001906   0.530378    -0.000000  -0.000000   )
+ ( -0.103052   0.258569     0.059497   0.447855    -0.175689  -0.000000   )
+ ( -0.103052   0.258569     0.059497   0.447855     0.175689   0.000000   )
+     freq (    4) =       8.610844 [THz] =     287.226855 [cm-1]
+ (  0.000000   0.000000     0.000000  -0.000000    -0.019391   0.000000   )
+ ( -0.611259  -0.002505     0.352911  -0.004338    -0.040036   0.000000   )
+ (  0.611259   0.002505    -0.352911   0.004338    -0.040036   0.000000   )
+     freq (    5) =       9.166187 [THz] =     305.751075 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000     0.090137   0.000000   )
+ ( -0.010891  -0.331110     0.006288  -0.573499     0.239259  -0.000000   )
+ (  0.010891   0.331110    -0.006288   0.573499     0.239259   0.000000   )
+     freq (    6) =      10.597937 [THz] =     353.509126 [cm-1]
+ (  0.096978   0.108915    -0.055990   0.188646    -0.000000  -0.000000   )
+ ( -0.093470  -0.272832     0.053965  -0.472559    -0.400759   0.000000   )
+ ( -0.093470  -0.272832     0.053965  -0.472559     0.400759   0.000000   )
+     freq (    7) =      11.096014 [THz] =     370.123177 [cm-1]
+ (  0.358976  -0.068583    -0.207255  -0.118789    -0.000000   0.000000   )
+ ( -0.537790   0.062383     0.310493   0.108051     0.059095   0.000000   )
+ ( -0.537790   0.062383     0.310493   0.108051    -0.059095   0.000000   )
+     freq (    8) =      11.848618 [THz] =     395.227358 [cm-1]
+ ( -0.052372  -0.135071     0.030237  -0.233950    -0.000000   0.000000   )
+ (  0.021099   0.136092    -0.012181   0.235718    -0.622098  -0.000000   )
+ (  0.021099   0.136092    -0.012181   0.235718     0.622098   0.000000   )
+     freq (    9) =      12.712316 [THz] =     424.037224 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000     0.447651   0.000000   )
+ (  0.015240  -0.066236    -0.008799  -0.114724    -0.618017  -0.000000   )
+ ( -0.015240   0.066236     0.008799   0.114724    -0.618017   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1000      0.1732      0.0000
  **************************************************************************
-     freq (    1) =       1.423799 [THz] =      47.492811 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000    -0.545561  -0.000000   )
- (  0.035165  -0.139405    -0.020302  -0.241457    -0.521343  -0.000000   )
- ( -0.035165   0.139405     0.020302   0.241457    -0.521343   0.000000   )
-     freq (    2) =       2.543299 [THz] =      84.835324 [cm-1]
- ( -0.490340  -0.006918     0.283098  -0.011984     0.000000   0.000000   )
- ( -0.499664  -0.039584     0.288481  -0.068562     0.021496   0.000000   )
- ( -0.499664  -0.039584     0.288481  -0.068562    -0.021496   0.000000   )
-     freq (    3) =       3.815639 [THz] =     127.276026 [cm-1]
- (  0.003928  -0.300781    -0.002268  -0.520967    -0.000000   0.000000   )
- (  0.081500  -0.269634    -0.047054  -0.467019     0.139234   0.000000   )
- (  0.081500  -0.269634    -0.047054  -0.467019    -0.139234   0.000000   )
-     freq (    4) =       8.497318 [THz] =     283.440031 [cm-1]
- ( -0.000000  -0.000000    -0.000000  -0.000000    -0.015423   0.000000   )
- ( -0.611818  -0.003491     0.353233  -0.006045    -0.027146  -0.000000   )
- (  0.611818   0.003491    -0.353233   0.006045    -0.027146   0.000000   )
-     freq (    5) =       8.981729 [THz] =     299.598225 [cm-1]
- (  0.000000  -0.000000     0.000000   0.000000     0.097098   0.000000   )
- ( -0.003890  -0.336262     0.002246  -0.582424     0.207307   0.000000   )
- (  0.003890   0.336262    -0.002246   0.582424     0.207307   0.000000   )
-     freq (    6) =      10.747432 [THz] =     358.495751 [cm-1]
- (  0.101176   0.133158    -0.058414   0.230636     0.000000   0.000000   )
- ( -0.102298  -0.278825     0.059062  -0.482940    -0.364398  -0.000000   )
- ( -0.102298  -0.278825     0.059062  -0.482940     0.364398   0.000000   )
-     freq (    7) =      11.098638 [THz] =     370.210716 [cm-1]
- ( -0.359334   0.066106     0.207461   0.114501    -0.000000   0.000000   )
- (  0.537304  -0.065790    -0.310212  -0.113954    -0.054207  -0.000000   )
- (  0.537304  -0.065790    -0.310212  -0.113954     0.054207   0.000000   )
-     freq (    8) =      11.938578 [THz] =     398.228092 [cm-1]
- ( -0.040726  -0.118663     0.023513  -0.205530     0.000000  -0.000000   )
- (  0.018700   0.116334    -0.010797   0.201496    -0.645083   0.000000   )
- (  0.018700   0.116334    -0.010797   0.201496     0.645083   0.000000   )
-     freq (    9) =      13.010398 [THz] =     433.980164 [cm-1]
- (  0.000000  -0.000000     0.000000  -0.000000    -0.435998   0.000000   )
- ( -0.009433   0.049807     0.005446   0.086268     0.628420  -0.000000   )
- (  0.009433  -0.049807    -0.005446  -0.086268     0.628420   0.000000   )
+     freq (    1) =       1.116781 [THz] =      37.251820 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000    -0.540215  -0.000000   )
+ (  0.034109  -0.135535    -0.019693  -0.234754    -0.528255  -0.000000   )
+ ( -0.034109   0.135535     0.019693   0.234754    -0.528255   0.000000   )
+     freq (    2) =       2.639869 [THz] =      88.056559 [cm-1]
+ (  0.492229   0.007722    -0.284189   0.013376     0.000000  -0.000000   )
+ (  0.498542   0.040158    -0.287833   0.069556    -0.022611  -0.000000   )
+ (  0.498542   0.040158    -0.287833   0.069556     0.022611   0.000000   )
+     freq (    3) =       3.864653 [THz] =     128.910940 [cm-1]
+ (  0.005356  -0.301674    -0.003093  -0.522515     0.000000   0.000000   )
+ (  0.082811  -0.268369    -0.047811  -0.464829     0.143995   0.000000   )
+ (  0.082811  -0.268369    -0.047811  -0.464829    -0.143995   0.000000   )
+     freq (    4) =       8.545879 [THz] =     285.059838 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000    -0.014896   0.000000   )
+ ( -0.611806  -0.001461     0.353226  -0.002530    -0.028385   0.000000   )
+ (  0.611806   0.001461    -0.353226   0.002530    -0.028385   0.000000   )
+     freq (    5) =       9.008442 [THz] =     300.489294 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000     0.089107   0.000000   )
+ ( -0.007272  -0.336372     0.004199  -0.582613     0.208267  -0.000000   )
+ (  0.007272   0.336372    -0.004199   0.582613     0.208267   0.000000   )
+     freq (    6) =      10.731724 [THz] =     357.971767 [cm-1]
+ ( -0.092064  -0.123326     0.053153  -0.213607     0.000000   0.000000   )
+ (  0.092992   0.269873    -0.053689   0.467433     0.401342  -0.000000   )
+ (  0.092992   0.269873    -0.053689   0.467433    -0.401342   0.000000   )
+     freq (    7) =      11.123887 [THz] =     371.052917 [cm-1]
+ ( -0.359863   0.061982     0.207767   0.107357     0.000000  -0.000000   )
+ (  0.539767  -0.059863    -0.311634  -0.103687    -0.056424   0.000000   )
+ (  0.539767  -0.059863    -0.311634  -0.103687     0.056424   0.000000   )
+     freq (    8) =      11.844016 [THz] =     395.073840 [cm-1]
+ ( -0.043362  -0.129239     0.025035  -0.223848     0.000000   0.000000   )
+ (  0.019139   0.134876    -0.011050   0.233612    -0.626168  -0.000000   )
+ (  0.019139   0.134876    -0.011050   0.233612     0.626168   0.000000   )
+     freq (    9) =      12.939452 [THz] =     431.613663 [cm-1]
+ (  0.000000   0.000000     0.000000   0.000000     0.444197  -0.000000   )
+ (  0.009976  -0.052740    -0.005760  -0.091349    -0.624568  -0.000000   )
+ ( -0.009976   0.052740     0.005760   0.091349    -0.624568   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0833      0.1443      0.0000
  **************************************************************************
-     freq (    1) =       1.040598 [THz] =      34.710612 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000    -0.551517  -0.000000   )
- (  0.024554  -0.123481    -0.014176  -0.213876    -0.534902  -0.000000   )
- ( -0.024554   0.123481     0.014176   0.213876    -0.534902   0.000000   )
-     freq (    2) =       2.124939 [THz] =      70.880326 [cm-1]
- ( -0.492854  -0.005627     0.284549  -0.009748    -0.000000   0.000000   )
- ( -0.500069  -0.032975     0.288715  -0.057116     0.015002   0.000000   )
- ( -0.500069  -0.032975     0.288715  -0.057116    -0.015002   0.000000   )
-     freq (    3) =       3.262636 [THz] =     108.829823 [cm-1]
- ( -0.005226   0.296842     0.003018   0.514145     0.000000  -0.000000   )
- ( -0.064492   0.276502     0.037234   0.478915    -0.111324  -0.000000   )
- ( -0.064492   0.276502     0.037234   0.478915     0.111324   0.000000   )
-     freq (    4) =       8.437450 [THz] =     281.443033 [cm-1]
- ( -0.000000   0.000000    -0.000000  -0.000000    -0.011069   0.000000   )
- ( -0.612116  -0.002144     0.353405  -0.003715    -0.018410  -0.000000   )
- (  0.612116   0.002144    -0.353405   0.003715    -0.018410   0.000000   )
-     freq (    5) =       8.811194 [THz] =     293.909789 [cm-1]
- (  0.000000  -0.000000    -0.000000   0.000000     0.089725  -0.000000   )
- ( -0.002213  -0.340917     0.001278  -0.590485     0.176270  -0.000000   )
- (  0.002213   0.340917    -0.001278   0.590485     0.176270   0.000000   )
-     freq (    6) =      10.876879 [THz] =     362.813621 [cm-1]
- (  0.095796   0.148373    -0.055308   0.256989    -0.000000   0.000000   )
- ( -0.101122  -0.280374     0.058383  -0.485622    -0.348970   0.000000   )
- ( -0.101122  -0.280374     0.058383  -0.485622     0.348970   0.000000   )
-     freq (    7) =      11.123367 [THz] =     371.035577 [cm-1]
- ( -0.360186   0.060104     0.207953   0.104105    -0.000000   0.000000   )
- (  0.539361  -0.063034    -0.311400  -0.109180    -0.050114   0.000000   )
- (  0.539361  -0.063034    -0.311400  -0.109180     0.050114   0.000000   )
-     freq (    8) =      11.931015 [THz] =     397.975838 [cm-1]
- ( -0.031681  -0.108808     0.018291  -0.188460    -0.000000  -0.000000   )
- (  0.015762   0.109901    -0.009101   0.190355    -0.653459  -0.000000   )
- (  0.015762   0.109901    -0.009101   0.190355     0.653459   0.000000   )
-     freq (    9) =      13.215129 [THz] =     440.809247 [cm-1]
- ( -0.000000  -0.000000    -0.000000  -0.000000    -0.433582   0.000000   )
- ( -0.005877   0.039072     0.003393   0.067675     0.632338   0.000000   )
- (  0.005877  -0.039072    -0.003393  -0.067675     0.632338   0.000000   )
+     freq (    1) =       0.743487 [THz] =      24.800062 [cm-1]
+ (  0.000000   0.000000     0.000000  -0.000000    -0.546415  -0.000000   )
+ (  0.023925  -0.120627    -0.013813  -0.208931    -0.540138   0.000000   )
+ ( -0.023925   0.120627     0.013813   0.208931    -0.540138   0.000000   )
+     freq (    2) =       2.236861 [THz] =      74.613660 [cm-1]
+ (  0.494654   0.006223    -0.285588   0.010779    -0.000000  -0.000000   )
+ (  0.499063   0.033423    -0.288134   0.057892    -0.015728  -0.000000   )
+ (  0.499063   0.033423    -0.288134   0.057892     0.015728   0.000000   )
+     freq (    3) =       3.324415 [THz] =     110.890556 [cm-1]
+ ( -0.006275   0.297780     0.003623   0.515771    -0.000000   0.000000   )
+ ( -0.065441   0.275539     0.037782   0.477248    -0.115023   0.000000   )
+ ( -0.065441   0.275539     0.037782   0.477248     0.115023   0.000000   )
+     freq (    4) =       8.486210 [THz] =     283.069483 [cm-1]
+ ( -0.000000  -0.000000     0.000000   0.000000    -0.010766   0.000000   )
+ ( -0.612113  -0.000904     0.353403  -0.001566    -0.019050  -0.000000   )
+ (  0.612113   0.000904    -0.353403   0.001566    -0.019050   0.000000   )
+     freq (    5) =       8.846800 [THz] =     295.097475 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.084202  -0.000000   )
+ ( -0.004280  -0.341000     0.002471  -0.590630     0.176935  -0.000000   )
+ (  0.004280   0.341000    -0.002471   0.590630     0.176935   0.000000   )
+     freq (    6) =      10.864417 [THz] =     362.397926 [cm-1]
+ (  0.085781   0.138219    -0.049526   0.239402     0.000000  -0.000000   )
+ ( -0.089841  -0.270486     0.051870  -0.468495    -0.391756  -0.000000   )
+ ( -0.089841  -0.270486     0.051870  -0.468495     0.391756   0.000000   )
+     freq (    7) =      11.148597 [THz] =     371.877152 [cm-1]
+ ( -0.360883   0.055434     0.208356   0.096016     0.000000  -0.000000   )
+ (  0.542072  -0.056155    -0.312966  -0.097265    -0.051244  -0.000000   )
+ (  0.542072  -0.056155    -0.312966  -0.097265     0.051244   0.000000   )
+     freq (    8) =      11.831457 [THz] =     394.654939 [cm-1]
+ ( -0.034380  -0.120767     0.019850  -0.209174    -0.000000   0.000000   )
+ (  0.016629   0.129998    -0.009601   0.225163    -0.634095   0.000000   )
+ (  0.016629   0.129998    -0.009601   0.225163     0.634095   0.000000   )
+     freq (    9) =      13.148683 [THz] =     438.592869 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000    -0.440398   0.000000   )
+ ( -0.006184   0.041010     0.003570   0.071032     0.629481  -0.000000   )
+ (  0.006184  -0.041010    -0.003570  -0.071032     0.629481   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0667      0.1155      0.0000
  **************************************************************************
-     freq (    1) =       0.697431 [THz] =      23.263807 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000    -0.558352  -0.000000   )
- (  0.015845  -0.104601    -0.009148  -0.181173    -0.547743  -0.000000   )
- ( -0.015845   0.104601     0.009148   0.181173    -0.547743   0.000000   )
-     freq (    2) =       1.701647 [THz] =      56.760849 [cm-1]
- ( -0.495227  -0.004450     0.285920  -0.007709    -0.000000   0.000000   )
- ( -0.500180  -0.026424     0.288779  -0.045768     0.009684   0.000000   )
- ( -0.500180  -0.026424     0.288779  -0.045768    -0.009684   0.000000   )
-     freq (    3) =       2.666157 [THz] =      88.933415 [cm-1]
- ( -0.005425   0.293747     0.003132   0.508785     0.000000  -0.000000   )
- ( -0.049541   0.281407     0.028603   0.487410    -0.085875  -0.000000   )
- ( -0.049541   0.281407     0.028603   0.487410     0.085875   0.000000   )
-     freq (    4) =       8.385385 [THz] =     279.706323 [cm-1]
- ( -0.000000   0.000000    -0.000000   0.000000    -0.007287  -0.000000   )
- ( -0.612271  -0.001253     0.353495  -0.002173    -0.011546  -0.000000   )
- (  0.612271   0.001253    -0.353495   0.002173    -0.011546   0.000000   )
-     freq (    5) =       8.647432 [THz] =     288.447277 [cm-1]
- (  0.000000  -0.000000    -0.000000   0.000000     0.078329  -0.000000   )
- ( -0.000963  -0.345027     0.000556  -0.597605     0.144069  -0.000000   )
- (  0.000963   0.345027    -0.000556   0.597605     0.144069   0.000000   )
-     freq (    6) =      10.995826 [THz] =     366.781279 [cm-1]
- (  0.090988   0.163854    -0.052532   0.283803    -0.000000   0.000000   )
- ( -0.100735  -0.285248     0.058160  -0.494064    -0.319043   0.000000   )
- ( -0.100735  -0.285248     0.058160  -0.494064     0.319043   0.000000   )
-     freq (    7) =      11.145050 [THz] =     371.758858 [cm-1]
- ( -0.360656   0.054968     0.208225   0.095209     0.000000   0.000000   )
- (  0.541006  -0.061041    -0.312350  -0.105729    -0.045681   0.000000   )
- (  0.541006  -0.061041    -0.312350  -0.105729     0.045681   0.000000   )
-     freq (    8) =      11.919774 [THz] =     397.600851 [cm-1]
- ( -0.022751  -0.095464     0.013135  -0.165349    -0.000000  -0.000000   )
- (  0.012190   0.098842    -0.007038   0.171199    -0.664944  -0.000000   )
- (  0.012190   0.098842    -0.007038   0.171199     0.664944   0.000000   )
-     freq (    9) =      13.391893 [THz] =     446.705453 [cm-1]
- (  0.000000  -0.000000    -0.000000  -0.000000    -0.431442   0.000000   )
- ( -0.003404   0.029673     0.001965   0.051394     0.635131  -0.000000   )
- (  0.003404  -0.029673    -0.001965  -0.051394     0.635131   0.000000   )
+     freq (    1) =       0.446270 [THz] =      14.885978 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000    -0.554039  -0.000000   )
+ (  0.015524  -0.102844    -0.008963  -0.178131    -0.551264  -0.000000   )
+ ( -0.015524   0.102844     0.008963   0.178131    -0.551264   0.000000   )
+     freq (    2) =       1.820224 [THz] =      60.716143 [cm-1]
+ ( -0.496745  -0.004865     0.286796  -0.008428     0.000000   0.000000   )
+ ( -0.499364  -0.026746     0.288308  -0.046327     0.010112   0.000000   )
+ ( -0.499364  -0.026746     0.288308  -0.046327    -0.010112   0.000000   )
+     freq (    3) =       2.734823 [THz] =      91.223891 [cm-1]
+ ( -0.006154   0.294568     0.003553   0.510207     0.000000  -0.000000   )
+ ( -0.050178   0.280727     0.028970   0.486234    -0.088574  -0.000000   )
+ ( -0.050178   0.280727     0.028970   0.486234     0.088574   0.000000   )
+     freq (    4) =       8.432186 [THz] =     281.267462 [cm-1]
+ ( -0.000000  -0.000000    -0.000000   0.000000    -0.007129   0.000000   )
+ ( -0.612271  -0.000615     0.353494  -0.001068    -0.011810  -0.000000   )
+ (  0.612271   0.000615    -0.353494   0.001068    -0.011810   0.000000   )
+     freq (    5) =       8.688086 [THz] =     289.803354 [cm-1]
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.075107  -0.000000   )
+ ( -0.002030  -0.345070     0.001172  -0.597678     0.144505  -0.000000   )
+ (  0.002030   0.345070    -0.001172   0.597678     0.144505   0.000000   )
+     freq (    6) =      10.988371 [THz] =     366.532589 [cm-1]
+ (  0.079400   0.154087    -0.045842   0.266886     0.000000   0.000000   )
+ ( -0.086269  -0.275182     0.049808  -0.476628    -0.368088   0.000000   )
+ ( -0.086269  -0.275182     0.049808  -0.476628     0.368088   0.000000   )
+     freq (    7) =      11.169209 [THz] =     372.564701 [cm-1]
+ ( -0.361884   0.049303     0.208934   0.085398     0.000000  -0.000000   )
+ (  0.544123  -0.052499    -0.314150  -0.090933    -0.045241   0.000000   )
+ (  0.544123  -0.052499    -0.314150  -0.090933     0.045241   0.000000   )
+     freq (    8) =      11.812868 [THz] =     394.034873 [cm-1]
+ ( -0.025377  -0.108676     0.014652  -0.188233    -0.000000  -0.000000   )
+ (  0.013397   0.120116    -0.007735   0.208048    -0.646528  -0.000000   )
+ (  0.013397   0.120116    -0.007735   0.208048     0.646528   0.000000   )
+     freq (    9) =      13.335503 [THz] =     444.824492 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000    -0.436501   0.000000   )
+ ( -0.003551   0.030765     0.002050   0.053287     0.633191  -0.000000   )
+ (  0.003551  -0.030765    -0.002050  -0.053287     0.633191   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0500      0.0866      0.0000
  **************************************************************************
-     freq (    1) =       0.408989 [THz] =      13.642412 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000    -0.565335  -0.000000   )
- (  0.009000  -0.082503    -0.005196  -0.142900    -0.559341  -0.000000   )
- ( -0.009000   0.082503     0.005196   0.142900    -0.559341   0.000000   )
-     freq (    2) =       1.276044 [THz] =      42.564252 [cm-1]
- ( -0.497241  -0.003316     0.287082  -0.005744     0.000000   0.000000   )
- ( -0.500153  -0.019865     0.288763  -0.034408     0.005497   0.000000   )
- ( -0.500153  -0.019865     0.288763  -0.034408    -0.005497   0.000000   )
-     freq (    3) =       2.033268 [THz] =      67.822534 [cm-1]
- (  0.004761  -0.291452    -0.002749  -0.504810     0.000000   0.000000   )
- (  0.036044  -0.284806    -0.020810  -0.493298     0.062503   0.000000   )
- (  0.036044  -0.284806    -0.020810  -0.493298    -0.062503   0.000000   )
-     freq (    4) =       8.342516 [THz] =     278.276384 [cm-1]
- ( -0.000000  -0.000000     0.000000  -0.000000    -0.004193  -0.000000   )
- ( -0.612341  -0.000689     0.353535  -0.001201    -0.006388  -0.000000   )
- (  0.612341   0.000689    -0.353535   0.001201    -0.006388   0.000000   )
-     freq (    5) =       8.501411 [THz] =     283.576560 [cm-1]
- (  0.000000  -0.000000    -0.000000  -0.000000     0.063055  -0.000000   )
- ( -0.000165  -0.348515     0.000095  -0.603645     0.110281   0.000000   )
- (  0.000165   0.348515    -0.000095   0.603645     0.110281   0.000000   )
-     freq (    6) =      11.096862 [THz] =     370.151471 [cm-1]
- (  0.094110   0.178402    -0.054334   0.309001    -0.000000  -0.000000   )
- ( -0.112720  -0.291881     0.065079  -0.505551    -0.269673  -0.000000   )
- ( -0.112720  -0.291881     0.065079  -0.505551     0.269673   0.000000   )
-     freq (    7) =      11.163141 [THz] =     372.362319 [cm-1]
- ( -0.358885   0.054707     0.207203   0.094758    -0.000000  -0.000000   )
- (  0.539675  -0.066504    -0.311582  -0.115192    -0.046086  -0.000000   )
- (  0.539675  -0.066504    -0.311582  -0.115192     0.046086   0.000000   )
-     freq (    8) =      11.907236 [THz] =     397.182631 [cm-1]
- ( -0.014273  -0.077877     0.008241  -0.134886     0.000000  -0.000000   )
- (  0.008155   0.082210    -0.004709   0.142391    -0.678684   0.000000   )
- (  0.008155   0.082210    -0.004709   0.142391     0.678684   0.000000   )
-     freq (    9) =      13.535935 [THz] =     451.510185 [cm-1]
- ( -0.000000   0.000000     0.000000   0.000000    -0.429687   0.000000   )
- ( -0.001756   0.021323     0.001014   0.036933     0.637073   0.000000   )
- (  0.001756  -0.021323    -0.001014  -0.036933     0.637073   0.000000   )
+     freq (    1) =       0.231329 [THz] =       7.716319 [cm-1]
+ ( -0.000000  -0.000000     0.000000  -0.000000    -0.562294  -0.000000   )
+ (  0.008864  -0.081680    -0.005118  -0.141473    -0.561357   0.000000   )
+ ( -0.008864   0.081680     0.005118   0.141473    -0.561357   0.000000   )
+     freq (    2) =       1.387036 [THz] =      46.266532 [cm-1]
+ ( -0.498305  -0.003582     0.287696  -0.006206     0.000000  -0.000000   )
+ ( -0.499594  -0.020073     0.288440  -0.034769     0.005715  -0.000000   )
+ ( -0.499594  -0.020073     0.288440  -0.034769    -0.005715   0.000000   )
+     freq (    3) =       2.099354 [THz] =      70.026907 [cm-1]
+ (  0.005227  -0.292034    -0.003018  -0.505818     0.000000  -0.000000   )
+ (  0.036432  -0.284389    -0.021034  -0.492575     0.064316  -0.000000   )
+ (  0.036432  -0.284389    -0.021034  -0.492575    -0.064316   0.000000   )
+     freq (    4) =       8.385419 [THz] =     279.707473 [cm-1]
+ (  0.000000   0.000000     0.000000   0.000000    -0.004121   0.000000   )
+ ( -0.612341  -0.000436     0.353535  -0.000761    -0.006462   0.000000   )
+ (  0.612341   0.000436    -0.353535   0.000761    -0.006462   0.000000   )
+     freq (    5) =       8.542462 [THz] =     284.945846 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000     0.061605  -0.000000   )
+ ( -0.000591  -0.348528     0.000341  -0.603668     0.110522  -0.000000   )
+ (  0.000591   0.348528    -0.000341   0.603668     0.110522   0.000000   )
+     freq (    6) =      11.096264 [THz] =     370.131538 [cm-1]
+ (  0.076761   0.170903    -0.044318   0.296012    -0.000000   0.000000   )
+ ( -0.088589  -0.283919     0.051147  -0.491761    -0.323657   0.000000   )
+ ( -0.088589  -0.283919     0.051147  -0.491761     0.323657   0.000000   )
+     freq (    7) =      11.185152 [THz] =     373.096508 [cm-1]
+ ( -0.362075   0.045575     0.209044   0.078942     0.000000   0.000000   )
+ (  0.544753  -0.052447    -0.314514  -0.090844    -0.042048  -0.000000   )
+ (  0.544753  -0.052447    -0.314514  -0.090844     0.042048   0.000000   )
+     freq (    8) =      11.790713 [THz] =     393.295868 [cm-1]
+ ( -0.016511  -0.091570     0.009533  -0.158604    -0.000000  -0.000000   )
+ (  0.009427   0.103410    -0.005443   0.179112    -0.663442  -0.000000   )
+ (  0.009427   0.103410    -0.005443   0.179112     0.663442   0.000000   )
+     freq (    9) =      13.493595 [THz] =     450.097871 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000    -0.432876   0.000000   )
+ ( -0.001812   0.021800     0.001046   0.037759     0.635928   0.000000   )
+ (  0.001812  -0.021800    -0.001046  -0.037759     0.635928   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0333      0.0577      0.0000
  **************************************************************************
-     freq (    1) =       0.189681 [THz] =       6.327072 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000    -0.571508  -0.000000   )
- (  0.004037  -0.057244    -0.002331  -0.099149    -0.568824  -0.000000   )
- ( -0.004037   0.057244     0.002331   0.099149    -0.568824   0.000000   )
-     freq (    2) =       0.850075 [THz] =      28.355464 [cm-1]
- ( -0.498754  -0.002200     0.287955  -0.003810    -0.000000   0.000000   )
- ( -0.500082  -0.013274     0.288722  -0.022990     0.002462   0.000000   )
- ( -0.500082  -0.013274     0.288722  -0.022990    -0.002462   0.000000   )
-     freq (    3) =       1.371920 [THz] =      45.762315 [cm-1]
- (  0.003485  -0.289884    -0.002012  -0.502094    -0.000000   0.000000   )
- (  0.023528  -0.287023    -0.013584  -0.497138     0.040746   0.000000   )
- (  0.023528  -0.287023    -0.013584  -0.497138    -0.040746   0.000000   )
-     freq (    4) =       8.310407 [THz] =     277.205327 [cm-1]
- ( -0.000000  -0.000000    -0.000000  -0.000000    -0.001895  -0.000000   )
- ( -0.612366  -0.000344     0.353550  -0.000612    -0.002805  -0.000000   )
- (  0.612366   0.000344    -0.353550   0.000612    -0.002805   0.000000   )
-     freq (    5) =       8.385120 [THz] =     279.697495 [cm-1]
- (  0.000000   0.000000    -0.000000   0.000000     0.044310  -0.000000   )
- (  0.000194  -0.351221    -0.000112  -0.608333     0.074784  -0.000000   )
- ( -0.000194   0.351221     0.000112   0.608333     0.074784   0.000000   )
-     freq (    6) =      11.170074 [THz] =     372.593548 [cm-1]
- ( -0.261995  -0.139781     0.151263  -0.242104     0.000000   0.000000   )
- (  0.376279   0.225309    -0.217245   0.390243     0.152735  -0.000000   )
- (  0.376279   0.225309    -0.217245   0.390243    -0.152735   0.000000   )
-     freq (    7) =      11.179694 [THz] =     372.914446 [cm-1]
- ( -0.257995   0.144827     0.148953   0.250851     0.000000  -0.000000   )
- (  0.398635  -0.214269    -0.230152  -0.371128    -0.134716   0.000000   )
- (  0.398635  -0.214269    -0.230152  -0.371128     0.134716   0.000000   )
-     freq (    8) =      11.895823 [THz] =     396.801947 [cm-1]
- ( -0.006954  -0.055563     0.004015  -0.096238    -0.000000   0.000000   )
- (  0.004182   0.059443    -0.002415   0.102958    -0.692558  -0.000000   )
- (  0.004182   0.059443    -0.002415   0.102958     0.692558   0.000000   )
-     freq (    9) =      13.642790 [THz] =     455.074506 [cm-1]
- ( -0.000000  -0.000000    -0.000000   0.000000    -0.428394   0.000000   )
- ( -0.000729   0.013767     0.000421   0.023844     0.638342  -0.000000   )
- (  0.000729  -0.013767    -0.000421  -0.023844     0.638342   0.000000   )
+     freq (    1) =       0.094168 [THz] =       3.141114 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.569911  -0.000000   )
+ (  0.003993  -0.057015    -0.002305  -0.098752    -0.569716   0.000000   )
+ ( -0.003993   0.057015     0.002305   0.098752    -0.569716   0.000000   )
+     freq (    2) =       0.936795 [THz] =      31.248114 [cm-1]
+ ( -0.499308  -0.002351     0.288275  -0.004072    -0.000000  -0.000000   )
+ ( -0.499795  -0.013390     0.288557  -0.023192     0.002549  -0.000000   )
+ ( -0.499795  -0.013390     0.288557  -0.023192    -0.002549   0.000000   )
+     freq (    3) =       1.424377 [THz] =      47.512103 [cm-1]
+ (  0.003749  -0.290188    -0.002165  -0.502620     0.000000  -0.000000   )
+ (  0.023736  -0.286824    -0.013704  -0.496794     0.041827  -0.000000   )
+ (  0.023736  -0.286824    -0.013704  -0.496794    -0.041827   0.000000   )
+     freq (    4) =       8.348613 [THz] =     278.479749 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.001868  -0.000000   )
+ ( -0.612366  -0.000292     0.353550  -0.000504    -0.002811   0.000000   )
+ (  0.612366   0.000292    -0.353550   0.000504    -0.002811   0.000000   )
+     freq (    5) =       8.423199 [THz] =     280.967681 [cm-1]
+ ( -0.000000   0.000000    -0.000000  -0.000000     0.043914  -0.000000   )
+ (  0.000093  -0.351222    -0.000054  -0.608335     0.074879  -0.000000   )
+ ( -0.000093   0.351222     0.000054   0.608335     0.074879   0.000000   )
+     freq (    6) =      11.179792 [THz] =     372.917729 [cm-1]
+ (  0.129837   0.179762    -0.074961   0.311355    -0.000000  -0.000000   )
+ ( -0.175865  -0.284878     0.101536  -0.493422    -0.241402   0.000000   )
+ ( -0.175865  -0.284878     0.101536  -0.493422     0.241402   0.000000   )
+     freq (    7) =      11.196852 [THz] =     373.486779 [cm-1]
+ ( -0.345125   0.072935     0.199258   0.126331     0.000000  -0.000000   )
+ (  0.522085  -0.100994    -0.301426  -0.174933    -0.075637   0.000000   )
+ (  0.522085  -0.100994    -0.301426  -0.174933     0.075637   0.000000   )
+     freq (    8) =      11.768521 [THz] =     392.555622 [cm-1]
+ ( -0.008391  -0.067775     0.004845  -0.117390    -0.000000   0.000000   )
+ (  0.005109   0.077763    -0.002950   0.134690    -0.683039  -0.000000   )
+ (  0.005109   0.077763    -0.002950   0.134690     0.683039   0.000000   )
+     freq (    9) =      13.615081 [THz] =     454.150224 [cm-1]
+ ( -0.000000   0.000000     0.000000   0.000000    -0.429928   0.000000   )
+ ( -0.000744   0.013891     0.000430   0.024059     0.637815  -0.000000   )
+ (  0.000744  -0.013891    -0.000430  -0.024059     0.637815   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0167      0.0289      0.0000
  **************************************************************************
-     freq (    1) =       0.051994 [THz] =       1.734338 [cm-1]
- ( -0.000000   0.000000    -0.000000  -0.000000    -0.575804  -0.000000   )
- (  0.001016  -0.029372    -0.000587  -0.050874    -0.575128  -0.000000   )
- ( -0.001016   0.029372     0.000587   0.050874    -0.575128   0.000000   )
-     freq (    2) =       0.424717 [THz] =      14.167041 [cm-1]
- ( -0.499686  -0.001095     0.288494  -0.001892     0.000000   0.000000   )
- ( -0.500022  -0.006651     0.288688  -0.011515     0.000618   0.000000   )
- ( -0.500022  -0.006651     0.288688  -0.011515    -0.000618   0.000000   )
-     freq (    3) =       0.690965 [THz] =      23.048122 [cm-1]
- (  0.001830  -0.288974    -0.001057  -0.500517    -0.000000   0.000000   )
- (  0.011617  -0.288272    -0.006707  -0.499301     0.020092   0.000000   )
- (  0.011617  -0.288272    -0.006707  -0.499301    -0.020092   0.000000   )
-     freq (    4) =       8.290477 [THz] =     276.540540 [cm-1]
- ( -0.000000   0.000000    -0.000000   0.000000    -0.000479  -0.000000   )
- ( -0.612372  -0.000127     0.353553  -0.000259    -0.000696  -0.000000   )
- (  0.612372   0.000127    -0.353553   0.000259    -0.000696   0.000000   )
-     freq (    5) =       8.309822 [THz] =     277.185820 [cm-1]
- (  0.000000  -0.000000    -0.000000  -0.000000     0.022891  -0.000000   )
- (  0.000197  -0.352954    -0.000114  -0.611335     0.037819   0.000000   )
- ( -0.000197   0.352954     0.000114   0.611335     0.037819   0.000000   )
-     freq (    6) =      11.184124 [THz] =     373.062207 [cm-1]
- ( -0.370348  -0.001420     0.213820  -0.002451    -0.000000  -0.000000   )
- (  0.553339   0.008477    -0.319471   0.014670     0.004996   0.000000   )
- (  0.553339   0.008477    -0.319471   0.014670    -0.004996   0.000000   )
-     freq (    7) =      11.217038 [THz] =     374.160118 [cm-1]
- ( -0.002886   0.209785     0.001666   0.363359     0.000000   0.000000   )
- (  0.014774  -0.316282    -0.008530  -0.547816    -0.107458  -0.000000   )
- (  0.014774  -0.316282    -0.008530  -0.547816     0.107458   0.000000   )
-     freq (    8) =      11.887872 [THz] =     396.536711 [cm-1]
- ( -0.001847  -0.028892     0.001066  -0.050043     0.000000  -0.000000   )
- (  0.001153   0.031085    -0.000665   0.053840    -0.703179  -0.000000   )
- (  0.001153   0.031085    -0.000665   0.053840     0.703179   0.000000   )
-     freq (    9) =      13.708653 [THz] =     457.271429 [cm-1]
- (  0.000000  -0.000000     0.000000  -0.000000    -0.427604   0.000000   )
- ( -0.000175   0.006747     0.000101   0.011686     0.639058   0.000000   )
- (  0.000175  -0.006747    -0.000101  -0.011686     0.639058   0.000000   )
+     freq (    1) =       0.021906 [THz] =       0.730695 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.575362  -0.000000   )
+ (  0.001008  -0.029373    -0.000582  -0.050876    -0.575349  -0.000000   )
+ ( -0.001008   0.029373     0.000582   0.050876    -0.575349   0.000000   )
+     freq (    2) =       0.472404 [THz] =      15.757697 [cm-1]
+ ( -0.499838  -0.001159     0.288582  -0.002008    -0.000000  -0.000000   )
+ ( -0.499944  -0.006699     0.288643  -0.011602     0.000638  -0.000000   )
+ ( -0.499944  -0.006699     0.288643  -0.011602    -0.000638   0.000000   )
+     freq (    3) =       0.720046 [THz] =      24.018154 [cm-1]
+ (  0.001945  -0.289057    -0.001123  -0.500662     0.000000   0.000000   )
+ (  0.011704  -0.288220    -0.006757  -0.499211     0.020588   0.000000   )
+ (  0.011704  -0.288220    -0.006757  -0.499211    -0.020588   0.000000   )
+     freq (    4) =       8.324861 [THz] =     277.687485 [cm-1]
+ (  0.000000  -0.000000     0.000000  -0.000000    -0.000473  -0.000000   )
+ ( -0.612371  -0.000220     0.353555  -0.000211    -0.000693   0.000000   )
+ (  0.612371   0.000220    -0.353555   0.000211    -0.000693   0.000000   )
+     freq (    5) =       8.344301 [THz] =     278.335919 [cm-1]
+ (  0.000000   0.000000    -0.000000  -0.000000     0.022887  -0.000000   )
+ (  0.000201  -0.352955    -0.000116  -0.611334     0.037839   0.000000   )
+ ( -0.000201   0.352955     0.000116   0.611334     0.037839   0.000000   )
+     freq (    6) =      11.201936 [THz] =     373.656365 [cm-1]
+ ( -0.370177  -0.002575     0.213722  -0.004450    -0.000000   0.000000   )
+ (  0.553282   0.010235    -0.319438   0.017714     0.007248  -0.000000   )
+ (  0.553282   0.010235    -0.319438   0.017714    -0.007248   0.000000   )
+     freq (    7) =      11.231136 [THz] =     374.630384 [cm-1]
+ ( -0.005122   0.207627     0.002957   0.359620    -0.000000  -0.000000   )
+ (  0.017979  -0.313776    -0.010380  -0.543475    -0.139690  -0.000000   )
+ (  0.017979  -0.313776    -0.010380  -0.543475     0.139690   0.000000   )
+     freq (    8) =      11.751409 [THz] =     391.984806 [cm-1]
+ ( -0.002312  -0.036330     0.001335  -0.062926    -0.000000  -0.000000   )
+ (  0.001477   0.042015    -0.000853   0.072773    -0.700209   0.000000   )
+ (  0.001477   0.042015    -0.000853   0.072773     0.700209   0.000000   )
+     freq (    9) =      13.692000 [THz] =     456.715951 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000    -0.428006   0.000000   )
+ ( -0.000177   0.006744     0.000102   0.011682     0.638924  -0.000000   )
+ (  0.000177  -0.006744    -0.000102  -0.011682     0.638924   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0000      0.0000      0.0000
  **************************************************************************
-     freq (    1) =      -0.000000 [THz] =      -0.000011 [cm-1]
- (  0.060814  -0.000000    -0.573819   0.000000    -0.019166   0.000000   )
- (  0.060814  -0.000000    -0.573819   0.000000    -0.019166   0.000000   )
- (  0.060814  -0.000000    -0.573819   0.000000    -0.019166   0.000000   )
-     freq (    2) =      -0.000000 [THz] =      -0.000006 [cm-1]
- (  0.058710  -0.000000    -0.012957   0.000000     0.574211   0.000000   )
- (  0.058710  -0.000000    -0.012957   0.000000     0.574211   0.000000   )
- (  0.058710  -0.000000    -0.012957   0.000000     0.574211   0.000000   )
-     freq (    3) =       0.000000 [THz] =       0.000006 [cm-1]
- ( -0.571129   0.000000    -0.062432  -0.000000     0.056987  -0.000000   )
- ( -0.571129   0.000000    -0.062432  -0.000000     0.056987  -0.000000   )
- ( -0.571129   0.000000    -0.062432  -0.000000     0.056987   0.000000   )
-     freq (    4) =       8.283716 [THz] =     276.315010 [cm-1]
- ( -0.000000  -0.000000    -0.000000   0.000000     0.000000  -0.000000   )
- (  0.002293   0.000000    -0.707103  -0.000000    -0.000000   0.000000   )
- ( -0.002293  -0.000000     0.707103   0.000000    -0.000000   0.000000   )
-     freq (    5) =       8.283716 [THz] =     276.315010 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.707103  -0.000000    -0.002293   0.000000    -0.000000   0.000000   )
- (  0.707103   0.000000     0.002293  -0.000000    -0.000000   0.000000   )
-     freq (    6) =      11.187140 [THz] =     373.162836 [cm-1]
- (  0.003190  -0.000000    -0.427327   0.000000     0.000000  -0.000000   )
- ( -0.004773  -0.000000     0.639271  -0.000000     0.000000  -0.000000   )
- ( -0.004773  -0.000000     0.639271  -0.000000    -0.000000   0.000000   )
-     freq (    7) =      11.187140 [THz] =     373.162836 [cm-1]
- (  0.427327  -0.000000     0.003190   0.000000     0.000000   0.000000   )
- ( -0.639271  -0.000000    -0.004773   0.000000    -0.000000  -0.000000   )
- ( -0.639271  -0.000000    -0.004773   0.000000     0.000000   0.000000   )
-     freq (    8) =      11.885145 [THz] =     396.445754 [cm-1]
- ( -0.000000   0.000000    -0.000000  -0.000000     0.000000  -0.000000   )
- (  0.000000   0.000000     0.000000  -0.000000    -0.707107   0.000000   )
- (  0.000000   0.000000     0.000000  -0.000000     0.707107   0.000000   )
-     freq (    9) =      13.730917 [THz] =     458.014076 [cm-1]
- (  0.000000   0.000000     0.000000   0.000000    -0.427339  -0.000000   )
- ( -0.000000   0.000000    -0.000000  -0.000000     0.639289  -0.000000   )
- (  0.000000   0.000000     0.000000  -0.000000     0.639289   0.000000   )
+     freq (    1) =      -0.000001 [THz] =      -0.000024 [cm-1]
+ (  0.086359   0.000000    -0.570827   0.000000    -0.005646  -0.000000   )
+ (  0.086359  -0.000000    -0.570827   0.000000    -0.005646  -0.000000   )
+ (  0.086359  -0.000000    -0.570827   0.000000    -0.005646   0.000000   )
+     freq (    2) =      -0.000000 [THz] =      -0.000012 [cm-1]
+ (  0.002006   0.000000    -0.005407   0.000000     0.577321  -0.000000   )
+ (  0.002006  -0.000000    -0.005407   0.000000     0.577321  -0.000000   )
+ (  0.002006  -0.000000    -0.005407   0.000000     0.577321   0.000000   )
+     freq (    3) =       0.000001 [THz] =       0.000036 [cm-1]
+ ( -0.570852  -0.000000    -0.086374   0.000000     0.001175   0.000000   )
+ ( -0.570852  -0.000000    -0.086374   0.000000     0.001175   0.000000   )
+ ( -0.570852  -0.000000    -0.086374   0.000000     0.001175   0.000000   )
+     freq (    4) =       8.316630 [THz] =     277.412931 [cm-1]
+ (  0.000000  -0.000000     0.000000   0.000000     0.000000  -0.000000   )
+ ( -0.134824   0.000000     0.694134   0.000000    -0.000000  -0.000000   )
+ (  0.134824  -0.000000    -0.694134  -0.000000    -0.000000   0.000000   )
+     freq (    5) =       8.316631 [THz] =     277.412935 [cm-1]
+ ( -0.000000  -0.000000     0.000000   0.000000    -0.000000  -0.000000   )
+ (  0.694134   0.000000     0.134824   0.000000     0.000000  -0.000000   )
+ ( -0.694134  -0.000000    -0.134824  -0.000000     0.000000   0.000000   )
+     freq (    6) =      11.204162 [THz] =     373.730613 [cm-1]
+ (  0.154300  -0.000000     0.398510   0.000000     0.000000  -0.000000   )
+ ( -0.230829  -0.000000    -0.596162   0.000000     0.000000  -0.000000   )
+ ( -0.230829  -0.000000    -0.596162   0.000000    -0.000000   0.000000   )
+     freq (    7) =      11.204162 [THz] =     373.730613 [cm-1]
+ (  0.398510   0.000000    -0.154300  -0.000000    -0.000000  -0.000000   )
+ ( -0.596162   0.000000     0.230829  -0.000000    -0.000000   0.000000   )
+ ( -0.596162   0.000000     0.230829  -0.000000     0.000000   0.000000   )
+     freq (    8) =      11.745057 [THz] =     391.772936 [cm-1]
+ ( -0.000000  -0.000000     0.000000   0.000000    -0.000000   0.000000   )
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.707107  -0.000000   )
+ (  0.000000  -0.000000    -0.000000   0.000000     0.707107   0.000000   )
+     freq (    9) =      13.718379 [THz] =     457.595864 [cm-1]
+ ( -0.000000   0.000000    -0.000000  -0.000000    -0.427339  -0.000000   )
+ ( -0.000000  -0.000000     0.000000   0.000000     0.639289   0.000000   )
+ (  0.000000  -0.000000    -0.000000   0.000000     0.639289   0.000000   )
  **************************************************************************
diff --git a/user_static/data/MoS2-MoS2/q2r.in b/user_static/data/MoS2-MoS2/q2r.in
old mode 100644
new mode 100755
index f62e1c9..3adcee6
--- a/user_static/data/MoS2-MoS2/q2r.in
+++ b/user_static/data/MoS2-MoS2/q2r.in
@@ -3,4 +3,5 @@
   fildyn = 'DYN_MAT/dynamical-matrix-'
   flfrc = 'real_space_force_constants.dat'
   zasr = 'simple'
+  prt_lr = .true.
 /
diff --git a/user_static/data/MoS2-MoS2/real_space_force_constants.dat b/user_static/data/MoS2-MoS2/real_space_force_constants.dat
old mode 100644
new mode 100755
index aef2746..11a6c9f
--- a/user_static/data/MoS2-MoS2/real_space_force_constants.dat
+++ b/user_static/data/MoS2-MoS2/real_space_force_constants.dat
@@ -25,5267 +25,5267 @@
       0.0000000      0.0000000      0.0335652
    8   8   1
    1   1   1   1
-   1   1   1   5.04774866392E-01
-   2   1   1  -2.09800981931E-02
-   3   1   1  -1.90284898315E-03
-   4   1   1  -1.77269999585E-04
-   5   1   1  -1.09988909095E-05
-   6   1   1  -1.77269999585E-04
-   7   1   1  -1.90284898315E-03
-   8   1   1  -2.09800981931E-02
-   1   2   1  -1.02144448327E-02
-   2   2   1  -1.02144447942E-02
-   3   2   1  -5.94112686590E-04
-   4   2   1   2.65453653923E-05
-   5   2   1   2.52321688837E-05
-   6   2   1   2.52321304283E-05
-   7   2   1   2.65453813210E-05
-   8   2   1  -5.94112670661E-04
-   1   3   1   2.74118471375E-04
-   2   3   1  -4.04624545523E-03
-   3   3   1   2.74118416991E-04
-   4   3   1   8.91107848894E-05
-   5   3   1  -2.53703534961E-05
-   6   3   1  -4.04962514015E-06
-   7   3   1  -2.53702991120E-05
-   8   3   1   8.91107079786E-05
-   1   4   1  -2.57013821036E-05
-   2   4   1   2.38219612964E-05
-   3   4   1   2.38220541360E-05
-   4   4   1  -2.57014205590E-05
-   5   4   1   1.24031369898E-05
-   6   4   1  -2.01530488567E-07
-   7   4   1  -2.01623328103E-07
-   8   4   1   1.24031754452E-05
-   1   5   1   2.75852045604E-05
-   2   5   1   8.62785238755E-06
-   3   5   1   2.81940380876E-05
-   4   5   1   8.62777547676E-06
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diff --git a/user_static/data/MoS2-MoS2/scf.in b/user_static/data/MoS2-MoS2/scf.in
old mode 100644
new mode 100755
diff --git a/user_static/data/MoS2-MoS2/scf.out b/user_static/data/MoS2-MoS2/scf.out
old mode 100644
new mode 100755
diff --git a/user_static/data/MoS2-MoS2/uuids.json b/user_static/data/MoS2-MoS2/uuids.json
old mode 100644
new mode 100755
diff --git a/user_static/data/P.json b/user_static/data/P.json
index 86f3f9a..1268c7f 100644
--- a/user_static/data/P.json
+++ b/user_static/data/P.json
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\ No newline at end of file
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0.499848], [0.00247, 0.0]]], [[[0.499716, -0.016838], [0.0, -0.0], [0.0, 0.0]], [[0.497441, -0.050516], [-0.0, 0.0], [-0.0, 0.0]], [[-0.499872, 0.011333], [-0.0, -0.0], [0.0, -0.0]], [[-0.496855, 0.055993], [0.0, -0.0], [-0.0, 0.0]]], [[[0.034305, -0.498812], [-0.0, 0.0], [-0.0, -0.0]], [[0.008766, 0.499913], [0.0, 0.0], [0.0, -0.0]], [[-0.030485, 0.49908], [-0.0, -0.0], [0.0, 0.0]], [[-0.004937, -0.499986], [0.0, -0.0], [-0.0, 0.0]]], [[[0.0, -0.0], [-0.466742, -0.019271], [-0.177773, -0.013993]], [[0.0, 0.0], [0.466595, -0.022555], [0.17767, -0.015243]], [[-0.0, -0.0], [0.466883, 0.014109], [-0.178328, 0.001255]], [[-0.0, 0.0], [-0.466773, 0.017393], [0.178333, 0.0]]]], [[[[0.139703, 0.0], [0.444818, 0.0], [0.180609, 0.0]], [[0.139703, 0.0], [0.444818, 0.0], [0.180609, 0.0]], [[0.139703, 0.0], [0.444818, 0.0], [0.180609, 0.0]], [[0.139703, 0.0], [0.444818, 0.0], [0.180609, 0.0]]], [[[-0.434566, 0.0], [0.037221, 0.0], [0.244473, 0.0]], [[-0.434566, 0.0], [0.037221, 0.0], [0.244473, 0.0]], [[-0.434566, 0.0], [0.037221, 0.0], [0.244473, 0.0]], [[-0.434566, 0.0], [0.037221, 0.0], [0.244473, 0.0]]], [[[-0.204047, 0.0], [0.22528, 0.0], [-0.397006, 0.0]], [[-0.204047, 0.0], [0.22528, 0.0], [-0.397006, 0.0]], [[-0.204047, 0.0], [0.22528, 0.0], [-0.397006, 0.0]], [[-0.204047, 0.0], [0.22528, 0.0], [-0.397006, 0.0]]], [[[-0.0, 0.0], [-0.499823, 0.0], [-0.012341, 0.0]], [[-0.0, 0.0], [0.499823, 0.0], [0.012341, 0.0]], [[0.0, 0.0], [-0.499873, 0.0], [0.012331, 0.0]], [[0.0, 0.0], [0.499873, 0.0], [-0.012331, 0.0]]], [[[-0.0, 0.0], [1e-06, 0.0], [-0.5, 0.0]], [[0.0, 0.0], [1e-06, 0.0], [-0.5, 0.0]], [[-0.0, 0.0], [-1e-06, 0.0], [0.5, 0.0]], [[0.0, 0.0], [-1e-06, 0.0], [0.5, 0.0]]], [[[-0.50001, 0.0], [-0.0, 0.0], [0.0, 0.0]], [[0.50001, 0.0], [-0.0, 0.0], [0.0, 0.0]], [[-0.49999, 0.0], [0.0, 0.0], [-0.0, 0.0]], [[0.49999, 0.0], [0.0, 0.0], [-0.0, 0.0]]], [[[-0.0, 0.0], [-0.01233, 0.0], [0.499845, 0.0]], [[-0.0, 0.0], [0.01233, 0.0], [-0.499845, 0.0]], [[0.0, 0.0], [-0.012342, 0.0], [-0.499851, 0.0]], [[0.0, 0.0], [0.012342, 0.0], [0.499851, 0.0]]], [[[0.0, 0.0], [0.178355, 0.0], [-0.467118, 0.0]], [[0.0, 0.0], [-0.178355, 0.0], [0.467118, 0.0]], [[-0.0, 0.0], [-0.178328, 0.0], [-0.467108, 0.0]], [[-0.0, 0.0], [0.178328, 0.0], [0.467108, 0.0]]], [[[-0.0, 0.0], [-0.5, 0.0], [-1e-06, 0.0]], [[0.0, 0.0], [-0.5, 0.0], [-1e-06, 0.0]], [[0.0, 0.0], [0.5, 0.0], [1e-06, 0.0]], [[-0.0, 0.0], [0.5, 0.0], [1e-06, 0.0]]], [[[0.5, 0.0], [0.0, 0.0], [0.0, 0.0]], [[0.5, 0.0], [-0.0, 0.0], [-0.0, 0.0]], [[-0.5, 0.0], [-0.0, 0.0], [0.0, 0.0]], [[-0.5, 0.0], [0.0, 0.0], [-0.0, 0.0]]], [[[0.49999, 0.0], [-0.0, 0.0], [0.0, 0.0]], [[-0.49999, 0.0], [-0.0, 0.0], [0.0, 0.0]], [[-0.50001, 0.0], [0.0, 0.0], [-0.0, 0.0]], [[0.50001, 0.0], [0.0, 0.0], [-0.0, 0.0]]], [[[-0.0, 0.0], [0.467134, 0.0], [0.178338, 0.0]], [[-0.0, 0.0], [-0.467134, 0.0], [-0.178338, 0.0]], [[0.0, 0.0], [-0.467091, 0.0], [0.178346, 0.0]], [[0.0, 0.0], [0.467091, 0.0], [-0.178346, 0.0]]]]]}
\ No newline at end of file
diff --git a/user_static/data/P/DYN_MAT/dynamical-matrix-0 b/user_static/data/P/DYN_MAT/dynamical-matrix-0
old mode 100644
new mode 100755
diff --git a/user_static/data/P/DYN_MAT/dynamical-matrix-1 b/user_static/data/P/DYN_MAT/dynamical-matrix-1
old mode 100644
new mode 100755
index 337fc95..09c088a
--- a/user_static/data/P/DYN_MAT/dynamical-matrix-1
+++ b/user_static/data/P/DYN_MAT/dynamical-matrix-1
@@ -80,31 +80,6 @@ Basis vectors
   0.00000000  0.00000000    0.26637746  0.00000000   -0.01480711  0.00000000
   0.00000000  0.00000000   -0.01480711  0.00000000    0.19366312  0.00000000
 
-     Dielectric Tensor:
-
-          3.726048376954          0.000000000000          0.000000000000
-          0.000000000000          5.335245262560          0.000004310664
-          0.000000000000          0.000004686321          1.204856403802
-
-     Effective Charges E-U: Z_{alpha}{s,beta}
-
-     atom #    1
-         -0.011845429259          0.000000000000          0.000000000000
-          0.000000000000         -0.054685292424         -0.531112900756
-          0.000000000000         -0.009787233941         -0.004201502614
-     atom #    2
-         -0.011845429259          0.000000000000          0.000000000000
-          0.000000000000         -0.054685292424         -0.531112900756
-          0.000000000000         -0.009787233941         -0.004201502614
-     atom #    3
-         -0.011850379499          0.000000000000          0.000000000000
-          0.000000000000         -0.054698301051          0.531110366055
-          0.000000000000          0.010312878403         -0.003345318966
-     atom #    4
-         -0.011850379499          0.000000000000          0.000000000000
-          0.000000000000         -0.054698301051          0.531110366055
-          0.000000000000          0.010312878403         -0.003345318966
-
      Diagonalizing the dynamical matrix
 
      q = (    0.000000000   0.000000000   0.000000000 ) 
diff --git a/user_static/data/P/DYN_MAT/dynamical-matrix-10 b/user_static/data/P/DYN_MAT/dynamical-matrix-10
old mode 100644
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diff --git a/user_static/data/P/DYN_MAT/dynamical-matrix-11 b/user_static/data/P/DYN_MAT/dynamical-matrix-11
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diff --git a/user_static/data/P/DYN_MAT/dynamical-matrix-12 b/user_static/data/P/DYN_MAT/dynamical-matrix-12
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diff --git a/user_static/data/P/DYN_MAT/dynamical-matrix-13 b/user_static/data/P/DYN_MAT/dynamical-matrix-13
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diff --git a/user_static/data/P/DYN_MAT/dynamical-matrix-14 b/user_static/data/P/DYN_MAT/dynamical-matrix-14
old mode 100644
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diff --git a/user_static/data/P/DYN_MAT/dynamical-matrix-15 b/user_static/data/P/DYN_MAT/dynamical-matrix-15
old mode 100644
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diff --git a/user_static/data/P/DYN_MAT/dynamical-matrix-16 b/user_static/data/P/DYN_MAT/dynamical-matrix-16
old mode 100644
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diff --git a/user_static/data/P/DYN_MAT/dynamical-matrix-17 b/user_static/data/P/DYN_MAT/dynamical-matrix-17
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diff --git a/user_static/data/P/DYN_MAT/dynamical-matrix-18 b/user_static/data/P/DYN_MAT/dynamical-matrix-18
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diff --git a/user_static/data/P/DYN_MAT/dynamical-matrix-19 b/user_static/data/P/DYN_MAT/dynamical-matrix-19
old mode 100644
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diff --git a/user_static/data/P/DYN_MAT/dynamical-matrix-2 b/user_static/data/P/DYN_MAT/dynamical-matrix-2
old mode 100644
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diff --git a/user_static/data/P/DYN_MAT/dynamical-matrix-20 b/user_static/data/P/DYN_MAT/dynamical-matrix-20
old mode 100644
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diff --git a/user_static/data/P/DYN_MAT/dynamical-matrix-3 b/user_static/data/P/DYN_MAT/dynamical-matrix-3
old mode 100644
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diff --git a/user_static/data/P/DYN_MAT/dynamical-matrix-4 b/user_static/data/P/DYN_MAT/dynamical-matrix-4
old mode 100644
new mode 100755
diff --git a/user_static/data/P/DYN_MAT/dynamical-matrix-5 b/user_static/data/P/DYN_MAT/dynamical-matrix-5
old mode 100644
new mode 100755
diff --git a/user_static/data/P/DYN_MAT/dynamical-matrix-6 b/user_static/data/P/DYN_MAT/dynamical-matrix-6
old mode 100644
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diff --git a/user_static/data/P/DYN_MAT/dynamical-matrix-7 b/user_static/data/P/DYN_MAT/dynamical-matrix-7
old mode 100644
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diff --git a/user_static/data/P/DYN_MAT/dynamical-matrix-8 b/user_static/data/P/DYN_MAT/dynamical-matrix-8
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diff --git a/user_static/data/P/DYN_MAT/dynamical-matrix-9 b/user_static/data/P/DYN_MAT/dynamical-matrix-9
old mode 100644
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diff --git a/user_static/data/P/matdyn.frq b/user_static/data/P/matdyn.frq
new file mode 100755
index 0000000..23582e0
--- /dev/null
+++ b/user_static/data/P/matdyn.frq
@@ -0,0 +1,244 @@
+ &plot nbnd=  12, nks=  81 /
+            0.000000  0.000000  0.000000
+   -0.0000   -0.0000   -0.0000  136.5843  187.5750  222.5247
+  345.1392  415.0789  422.6117  426.4428  452.4150  459.4720
+            0.025000  0.000000  0.000000
+    1.1081   10.3023   21.8508  136.7589  189.0505  222.2233
+  344.9439  414.8889  422.6121  426.4392  451.7450  458.3951
+            0.050000  0.000000  0.000000
+    4.3195   20.6022   43.3888  137.2831  193.3046  221.3291
+  344.3739  414.3216  422.6138  426.4339  449.7957  455.2698
+            0.075000  0.000000  0.000000
+    9.3383   30.8743   64.3061  138.1583  199.8728  219.8712
+  343.4772  413.3878  422.6182  426.4388  446.7400  450.3982
+            0.100000  0.000000  0.000000
+   15.7794   41.0569   84.3059  139.3887  208.1164  217.8947
+  342.3334  412.1119  422.6270  426.4639  442.8366  444.2371
+            0.125000  0.000000  0.000000
+   23.2530   51.0511  103.1079  140.9840  215.4584  217.3400
+  341.0524  410.5334  422.6416  426.5099  437.3355  438.3912
+            0.150000  0.000000  0.000000
+   31.4099   60.7331  120.4572  142.9616  212.6322  226.8681
+  339.7709  408.7040  422.6610  426.5644  430.2618  433.7132
+            0.175000  0.000000  0.000000
+   39.9560   69.9744  136.1326  145.3502  209.4974  236.0855
+  338.6448  406.6802  422.6807  423.5332  426.6032  429.0777
+            0.200000  0.000000  0.000000
+   48.6509   78.6606  148.1902  149.9577  206.1483  244.4560
+  337.8357  404.5154  417.5608  422.6908  424.7004  426.5925
+            0.225000  0.000000  0.000000
+   57.3024   86.7028  151.5339  161.8095  202.6930  251.5327
+  337.4931  402.2525  412.6196  420.7301  422.6754  426.4927
+            0.250000  0.000000  0.000000
+   65.7592   94.0353  155.4420  171.6258  199.2534  256.9682
+  337.7365  399.9191  408.8470  417.2579  422.6132  426.2620
+            0.275000  0.000000  0.000000
+   73.9022  100.6050  159.9768  179.4086  195.9602  260.5244
+  338.6429  397.5247  406.2623  414.3344  422.4790  425.8606
+            0.300000  0.000000  0.000000
+   81.6345  106.3597  165.1876  185.2245  192.9447  262.0860
+  340.2409  395.0610  404.7965  411.9880  422.2462  425.2551
+            0.325000  0.000000  0.000000
+   88.8722  111.2474  171.0886  189.2046  190.3266  261.6684
+  342.5126  392.5041  404.3208  410.2371  421.8887  424.4218
+            0.350000  0.000000  0.000000
+   95.5385  115.2271  177.6378  188.2025  191.5437  259.4154
+  345.3985  389.8191  404.6693  409.0923  421.3825  423.3499
+            0.375000  0.000000  0.000000
+  101.5617  118.2811  184.7293  186.6383  192.4955  255.5762
+  348.8050  386.9665  405.6581  408.5522  420.7066  422.0434
+            0.400000  0.000000  0.000000
+  106.8782  120.4171  185.6659  192.2107  192.3608  250.4633
+  352.6139  383.9088  407.1028  408.5959  419.8433  420.5225
+            0.425000  0.000000  0.000000
+  111.4361  121.6594  185.2854  191.4651  199.9156  244.4010
+  356.6936  380.6173  408.8320  409.1772  418.7794  418.8246
+            0.450000  0.000000  0.000000
+  115.1992  122.0361  185.4682  190.1303  207.6968  237.6781
+  360.9123  377.0784  410.2231  410.6968  417.0051  417.5084
+            0.475000  0.000000  0.000000
+  118.1470  121.5692  186.1572  188.6484  215.4431  230.5184
+  365.1495  373.2978  411.6383  412.5760  415.1378  416.0343
+            0.500000  0.000000  0.000000
+  120.2694  120.2731  187.2516  187.2722  223.0671  223.0816
+  369.3031  369.3047  413.3118  413.3159  414.3738  414.3799
+            0.500000  0.017909  0.000000
+  120.2620  120.2658  186.4986  186.5191  223.7909  223.8054
+  369.2064  369.2080  412.1594  412.1646  415.7202  415.7252
+            0.500000  0.035817  0.000000
+  120.2406  120.2446  184.4141  184.4344  225.7867  225.8015
+  368.9210  368.9227  410.8235  410.8291  417.6268  417.6313
+            0.500000  0.053726  0.000000
+  120.2068  120.2114  181.3752  181.3954  228.6747  228.6898
+  368.4609  368.4627  409.7091  409.7152  419.6555  419.6595
+            0.500000  0.071635  0.000000
+  120.1622  120.1674  177.7412  177.7615  232.0916  232.1070
+  367.8471  367.8490  408.8440  408.8502  421.7274  421.7311
+            0.500000  0.089543  0.000000
+  120.1062  120.1119  173.7707  173.7911  235.7743  235.7900
+  367.1059  367.1080  408.2297  408.2360  423.7771  423.7805
+            0.500000  0.107452  0.000000
+  120.0343  120.0406  169.6340  169.6547  239.5487  239.5645
+  366.2665  366.2687  407.8565  407.8628  425.7432  425.7464
+            0.500000  0.125361  0.000000
+  119.9369  119.9437  165.4441  165.4654  243.3001  243.3161
+  365.3582  365.3606  407.7081  407.7144  427.5702  427.5733
+            0.500000  0.143269  0.000000
+  119.7988  119.8062  161.2818  161.3037  246.9506  246.9668
+  364.4095  364.4120  407.7637  407.7700  429.2111  429.2141
+            0.500000  0.161178  0.000000
+  119.5999  119.6077  157.2118  157.2344  250.4449  250.4612
+  363.4467  363.4493  408.0001  408.0063  430.6298  430.6327
+            0.500000  0.179086  0.000000
+  119.3160  119.3242  153.2940  153.3172  253.7411  253.7575
+  362.4939  362.4966  408.3917  408.3979  431.8027  431.8055
+            0.500000  0.196995  0.000000
+  118.9221  118.9308  149.5896  149.6132  256.8059  256.8223
+  361.5727  361.5752  408.9114  408.9176  432.7198  432.7226
+            0.500000  0.214904  0.000000
+  118.3963  118.4051  146.1635  146.1872  259.6117  259.6281
+  360.7020  360.7045  409.5300  409.5363  433.3850  433.3876
+            0.500000  0.232812  0.000000
+  117.7257  117.7346  143.0815  143.1048  262.1354  262.1516
+  359.8988  359.9011  410.2158  410.2223  433.8156  433.8180
+            0.500000  0.250721  0.000000
+  116.9162  116.9249  140.4026  140.4248  264.3570  264.3731
+  359.1773  359.1794  410.9344  410.9412  434.0410  434.0432
+            0.500000  0.268630  0.000000
+  116.0018  116.0099  138.1676  138.1883  266.2604  266.2763
+  358.5494  358.5512  411.6483  411.6554  434.1014  434.1033
+            0.500000  0.286538  0.000000
+  115.0492  115.0565  136.3905  136.4092  267.8326  267.8483
+  358.0246  358.0262  412.3170  412.3245  434.0447  434.0462
+            0.500000  0.304447  0.000000
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diff --git a/user_static/data/P/matdyn.frq.gp b/user_static/data/P/matdyn.frq.gp
new file mode 100755
index 0000000..58d53b7
--- /dev/null
+++ b/user_static/data/P/matdyn.frq.gp
@@ -0,0 +1,81 @@
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+  1.411899      53.4108   72.2107  113.3288  142.8524  175.5659  200.8762  392.5614  417.5708  417.5944  419.3131  450.6704  450.8701
+  1.429808      49.2664   73.6461  107.7953  147.1798  171.4164  204.4872  387.9116  417.3061  419.6094  420.5321  451.0975  451.1444
+  1.447716      44.9913   74.3591  102.0864  151.3448  167.5172  207.7940  383.3272  417.0556  419.9039  422.9705  451.4184  451.6667
+  1.465625      40.6374   74.2611   96.2051  155.3479  163.9400  210.7707  378.8616  416.8214  420.1955  424.9115  451.6744  452.3480
+  1.483534      36.2558   73.2828   90.1552  159.1874  160.7273  213.3997  374.5578  416.6042  420.4824  426.3833  451.9002  453.1008
+  1.501442      31.8980   71.3875   83.9420  157.8814  162.8588  215.6715  370.4510  416.4041  420.7626  427.4319  452.0884  453.8827
+  1.519351      27.6164   68.5798   77.5716  155.3608  166.3537  217.5847  366.5718  416.2202  421.0334  428.1116  452.2364  454.6583
+  1.537259      23.4641   64.9046   71.0515  153.0878  169.6601  219.1462  362.9485  416.0509  421.2914  428.4794  452.3452  455.4030
+  1.555168      19.4949   60.4394   64.3900  150.9675  172.7617  220.3717  359.6083  415.8941  421.5333  428.5919  452.4185  456.1026
+  1.573077      15.7624   55.2799   57.5967  148.9113  175.6385  221.2860  356.5776  415.7485  421.7557  428.5049  452.4616  456.7500
+  1.590985      12.3193   49.5283   50.6820  146.8587  178.2670  221.9232  353.8801  415.6130  421.9555  428.2732  452.4810  457.3412
+  1.608894       9.2160   43.2840   43.6576  144.7935  180.6213  222.3253  351.5354  415.4879  422.1303  427.9503  452.4829  457.8724
+  1.626803       6.4998   36.5363   36.6383  142.7510  182.6743  222.5410  349.5562  415.3744  422.2786  427.5860  452.4737  458.3387
+  1.644711       4.2134   29.3321   29.6733  140.8148  184.3991  222.6220  347.9480  415.2748  422.3995  427.2250  452.4586  458.7338
+  1.662620       2.3939   22.0599   22.4626  139.1041  185.7706  222.6197  346.7092  415.1925  422.4930  426.9048  452.4422  459.0507
+  1.680529       1.0717   14.7359   15.0727  137.7530  186.7672  222.5802  345.8333  415.1305  422.5592  426.6551  452.4279  459.2828
+  1.698437       0.2691    7.3768    7.5654  136.8842  187.3722  222.5406  345.3121  415.0920  422.5986  426.4969  452.4184  459.4244
+  1.716346      -0.0000   -0.0000   -0.0000  136.5843  187.5750  222.5247  345.1392  415.0789  422.6117  426.4428  452.4150  459.4720
diff --git a/user_static/data/P/matdyn.in b/user_static/data/P/matdyn.in
old mode 100644
new mode 100755
index ef2fcf2..8217678
--- a/user_static/data/P/matdyn.in
+++ b/user_static/data/P/matdyn.in
@@ -1,9 +1,10 @@
 &INPUT
-asr = 'simple'
+asr = 'all'
+read_lr = .true.
 loto_2d = .true.
 fldos = ''
 flfrc = 'real_space_force_constants.dat'
-flfrq = ''
+flfrq = 'matdyn.frq'
 flvec = 'matdyn.modes'
 q_in_cryst_coord = .true.
 q_in_band_form = .true.
diff --git a/user_static/data/P/matdyn.modes b/user_static/data/P/matdyn.modes
old mode 100644
new mode 100755
index a8ca266..ecb9e36
--- a/user_static/data/P/matdyn.modes
+++ b/user_static/data/P/matdyn.modes
@@ -2,5264 +2,5264 @@
 
  q =       0.0000      0.0000      0.0000
  **************************************************************************
-     freq (    1) =      -0.000058 [THz] =      -0.001922 [cm-1]
- ( -0.000000  -0.000000    -0.500000  -0.000000    -0.000006  -0.000000   )
- ( -0.000000  -0.000000    -0.500000  -0.000000    -0.000006  -0.000000   )
- ( -0.000000  -0.000000    -0.500000  -0.000000     0.000008  -0.000000   )
- ( -0.000000  -0.000000    -0.500000  -0.000000     0.000008   0.000000   )
-     freq (    2) =      -0.000017 [THz] =      -0.000571 [cm-1]
- ( -0.000000   0.000000    -0.000000   0.000000     0.500000   0.000000   )
- ( -0.000000   0.000000    -0.000000   0.000000     0.500000  -0.000000   )
- ( -0.000000   0.000000     0.000001   0.000000     0.500000  -0.000000   )
- ( -0.000000   0.000000     0.000001   0.000000     0.500000   0.000000   )
-     freq (    3) =      -0.000000 [THz] =      -0.000007 [cm-1]
- ( -0.500000   0.000000     0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.500000   0.000000     0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.500000   0.000000     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.500000   0.000000     0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    4) =       4.092807 [THz] =     136.521338 [cm-1]
- ( -0.000000   0.000000     0.000011   0.000000    -0.500000   0.000000   )
- (  0.000000  -0.000000     0.000011  -0.000000    -0.500000   0.000000   )
- ( -0.000000   0.000000     0.000003  -0.000000     0.500000  -0.000000   )
- (  0.000000  -0.000000     0.000003   0.000000     0.500000   0.000000   )
-     freq (    5) =       5.624031 [THz] =     187.597492 [cm-1]
- ( -0.500007   0.000000     0.000000  -0.000000     0.000000   0.000000   )
- (  0.500007  -0.000000     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.499993   0.000000     0.000000  -0.000000    -0.000000   0.000000   )
- (  0.499993  -0.000000     0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    6) =       6.673108 [THz] =     222.590912 [cm-1]
- (  0.000000  -0.000000     0.499845  -0.000000     0.012287  -0.000000   )
- (  0.000000  -0.000000    -0.499845   0.000000    -0.012287   0.000000   )
- (  0.000000  -0.000000     0.499852  -0.000000    -0.012304   0.000000   )
- (  0.000000  -0.000000    -0.499852   0.000000     0.012304   0.000000   )
-     freq (    7) =      10.346919 [THz] =     345.136079 [cm-1]
- (  0.000000   0.000000    -0.178371   0.000000     0.467112  -0.000000   )
- (  0.000000   0.000000     0.178371  -0.000000    -0.467112   0.000000   )
- ( -0.000000  -0.000000     0.178385  -0.000000     0.467086  -0.000000   )
- ( -0.000000  -0.000000    -0.178385   0.000000    -0.467086   0.000000   )
-     freq (    8) =      12.443494 [THz] =     415.070292 [cm-1]
- ( -0.500000  -0.000000    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.500000  -0.000000     0.000000   0.000000     0.000000   0.000000   )
- (  0.500000   0.000000     0.000000   0.000000     0.000000  -0.000000   )
- (  0.500000   0.000000    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    9) =      12.669339 [THz] =     422.603653 [cm-1]
- ( -0.499993   0.000000    -0.000000   0.000000     0.000000   0.000000   )
- (  0.499993  -0.000000    -0.000000   0.000000     0.000000   0.000000   )
- (  0.500007  -0.000000     0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.500007   0.000000     0.000000  -0.000000    -0.000000   0.000000   )
-     freq (   10) =      12.784303 [THz] =     426.438435 [cm-1]
- ( -0.000000  -0.000000    -0.012302   0.000000     0.499833  -0.000000   )
- ( -0.000000  -0.000000     0.012302  -0.000000    -0.499833   0.000000   )
- (  0.000000   0.000000    -0.012289  -0.000000    -0.499865   0.000000   )
- (  0.000000   0.000000     0.012289   0.000000     0.499865   0.000000   )
-     freq (   11) =      13.563299 [THz] =     452.422962 [cm-1]
- ( -0.000000  -0.000000     0.467105   0.000000     0.178390   0.000000   )
- ( -0.000000  -0.000000    -0.467105  -0.000000    -0.178390  -0.000000   )
- (  0.000000   0.000000    -0.467093  -0.000000     0.178366  -0.000000   )
- (  0.000000   0.000000     0.467093   0.000000    -0.178366   0.000000   )
-     freq (   12) =      13.774702 [THz] =     459.474593 [cm-1]
- (  0.000000  -0.000000    -0.500000   0.000000    -0.000004   0.000000   )
- ( -0.000000   0.000000    -0.500000   0.000000    -0.000004   0.000000   )
- ( -0.000000   0.000000     0.500000  -0.000000     0.000003  -0.000000   )
- (  0.000000  -0.000000     0.500000  -0.000000     0.000003   0.000000   )
+     freq (    1) =      -0.000000 [THz] =      -0.000007 [cm-1]
+ (  0.139703   0.000000     0.444818   0.000000     0.180609   0.000000   )
+ (  0.139703   0.000000     0.444818   0.000000     0.180609   0.000000   )
+ (  0.139703   0.000000     0.444818   0.000000     0.180609   0.000000   )
+ (  0.139703   0.000000     0.444818   0.000000     0.180609   0.000000   )
+     freq (    2) =      -0.000000 [THz] =      -0.000005 [cm-1]
+ ( -0.434566   0.000000     0.037221   0.000000     0.244473   0.000000   )
+ ( -0.434566   0.000000     0.037221   0.000000     0.244473   0.000000   )
+ ( -0.434566   0.000000     0.037221   0.000000     0.244473   0.000000   )
+ ( -0.434566   0.000000     0.037221   0.000000     0.244473   0.000000   )
+     freq (    3) =      -0.000000 [THz] =      -0.000004 [cm-1]
+ ( -0.204047   0.000000     0.225280   0.000000    -0.397006   0.000000   )
+ ( -0.204047   0.000000     0.225280   0.000000    -0.397006   0.000000   )
+ ( -0.204047   0.000000     0.225280   0.000000    -0.397006   0.000000   )
+ ( -0.204047   0.000000     0.225280   0.000000    -0.397006   0.000000   )
+     freq (    4) =       4.094694 [THz] =     136.584289 [cm-1]
+ ( -0.000000   0.000000     0.000001   0.000000    -0.500000   0.000000   )
+ (  0.000000   0.000000     0.000001   0.000000    -0.500000   0.000000   )
+ ( -0.000000   0.000000    -0.000001   0.000000     0.500000   0.000000   )
+ (  0.000000   0.000000    -0.000001   0.000000     0.500000   0.000000   )
+     freq (    5) =       5.623358 [THz] =     187.575047 [cm-1]
+ ( -0.500010   0.000000    -0.000000   0.000000     0.000000   0.000000   )
+ (  0.500010   0.000000    -0.000000   0.000000     0.000000   0.000000   )
+ ( -0.499990   0.000000     0.000000   0.000000    -0.000000   0.000000   )
+ (  0.499990   0.000000     0.000000   0.000000    -0.000000   0.000000   )
+     freq (    6) =       6.671121 [THz] =     222.524652 [cm-1]
+ ( -0.000000   0.000000    -0.499823   0.000000    -0.012341   0.000000   )
+ ( -0.000000   0.000000     0.499823   0.000000     0.012341   0.000000   )
+ (  0.000000   0.000000    -0.499873   0.000000     0.012331   0.000000   )
+ (  0.000000   0.000000     0.499873   0.000000    -0.012331   0.000000   )
+     freq (    7) =      10.347013 [THz] =     345.139219 [cm-1]
+ (  0.000000   0.000000     0.178355   0.000000    -0.467118   0.000000   )
+ (  0.000000   0.000000    -0.178355   0.000000     0.467118   0.000000   )
+ ( -0.000000   0.000000    -0.178328   0.000000    -0.467108   0.000000   )
+ ( -0.000000   0.000000     0.178328   0.000000     0.467108   0.000000   )
+     freq (    8) =      12.443753 [THz] =     415.078930 [cm-1]
+ (  0.500000   0.000000     0.000000   0.000000     0.000000   0.000000   )
+ (  0.500000   0.000000    -0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.500000   0.000000    -0.000000   0.000000     0.000000   0.000000   )
+ ( -0.500000   0.000000     0.000000   0.000000    -0.000000   0.000000   )
+     freq (    9) =      12.669580 [THz] =     422.611685 [cm-1]
+ (  0.499990   0.000000    -0.000000   0.000000     0.000000   0.000000   )
+ ( -0.499990   0.000000    -0.000000   0.000000     0.000000   0.000000   )
+ ( -0.500010   0.000000     0.000000   0.000000    -0.000000   0.000000   )
+ (  0.500010   0.000000     0.000000   0.000000    -0.000000   0.000000   )
+     freq (   10) =      12.784433 [THz] =     426.442782 [cm-1]
+ ( -0.000000   0.000000    -0.012330   0.000000     0.499845   0.000000   )
+ ( -0.000000   0.000000     0.012330   0.000000    -0.499845   0.000000   )
+ (  0.000000   0.000000    -0.012342   0.000000    -0.499851   0.000000   )
+ (  0.000000   0.000000     0.012342   0.000000     0.499851   0.000000   )
+     freq (   11) =      13.563061 [THz] =     452.415022 [cm-1]
+ ( -0.000000   0.000000     0.467134   0.000000     0.178338   0.000000   )
+ ( -0.000000   0.000000    -0.467134   0.000000    -0.178338   0.000000   )
+ (  0.000000   0.000000    -0.467091   0.000000     0.178346   0.000000   )
+ (  0.000000   0.000000     0.467091   0.000000    -0.178346   0.000000   )
+     freq (   12) =      13.774625 [THz] =     459.472035 [cm-1]
+ ( -0.000000   0.000000    -0.500000   0.000000    -0.000001   0.000000   )
+ (  0.000000   0.000000    -0.500000   0.000000    -0.000001   0.000000   )
+ (  0.000000   0.000000     0.500000   0.000000     0.000001   0.000000   )
+ ( -0.000000   0.000000     0.500000   0.000000     0.000001   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0250      0.0000      0.0000
  **************************************************************************
-     freq (    1) =       0.051878 [THz] =       1.730451 [cm-1]
- ( -0.001922  -0.024425    -0.000353   0.000028    -0.497864   0.039183   )
- (  0.001922   0.024425    -0.000353   0.000028    -0.497864   0.039183   )
- (  0.000000  -0.024507     0.000155  -0.000000    -0.499395   0.000000   )
- ( -0.000000   0.024507     0.000155  -0.000000    -0.499395   0.000000   )
-     freq (    2) =       0.306273 [THz] =      10.216183 [cm-1]
- (  0.001180   0.015010    -0.498235   0.039159    -0.001382   0.000108   )
- ( -0.001180  -0.015010    -0.498235   0.039159    -0.001382   0.000108   )
- (  0.000002  -0.015043    -0.499771  -0.000053     0.001585  -0.000000   )
- ( -0.000002   0.015043    -0.499771  -0.000053     0.001585   0.000000   )
-     freq (    3) =       0.654788 [THz] =      21.841365 [cm-1]
- ( -0.039226  -0.498416    -0.005606   0.000441     0.003311  -0.000261   )
- ( -0.039226  -0.498416     0.005606  -0.000441    -0.003311   0.000261   )
- ( -0.000000  -0.499957     0.005625  -0.000000     0.003321   0.000000   )
- ( -0.000000  -0.499957    -0.005625   0.000000    -0.003321   0.000000   )
-     freq (    4) =       4.098138 [THz] =     136.699159 [cm-1]
- ( -0.000280  -0.003555    -0.001592   0.000125     0.498440  -0.039228   )
- (  0.000280   0.003555    -0.001592   0.000125     0.498440  -0.039228   )
- ( -0.000000   0.003573    -0.001590  -0.000000    -0.499989   0.000000   )
- (  0.000000  -0.003573    -0.001590  -0.000000    -0.499989   0.000000   )
-     freq (    5) =       5.668053 [THz] =     189.065881 [cm-1]
- (  0.039178   0.497801     0.008084  -0.000636    -0.024432   0.001923   )
- ( -0.039178  -0.497801     0.008084  -0.000636    -0.024432   0.001923   )
- (  0.000000   0.499327    -0.008105  -0.000000    -0.024502  -0.000000   )
- ( -0.000000  -0.499327    -0.008105  -0.000000    -0.024502   0.000000   )
-     freq (    6) =       6.663948 [THz] =     222.285395 [cm-1]
- ( -0.001340  -0.017022     0.498025  -0.039195     0.011756  -0.000925   )
- ( -0.001340  -0.017022    -0.498025   0.039195    -0.011756   0.000925   )
- ( -0.000000   0.017077     0.499573   0.000000    -0.011810   0.000000   )
- ( -0.000000   0.017077    -0.499573  -0.000000     0.011810   0.000000   )
-     freq (    7) =      10.341055 [THz] =     344.940474 [cm-1]
- ( -0.000402  -0.005105     0.179258  -0.014108    -0.465093   0.036604   )
- ( -0.000402  -0.005105    -0.179258   0.014108     0.465093  -0.036604   )
- (  0.000000  -0.005122    -0.179825  -0.000000    -0.466504   0.000000   )
- (  0.000000  -0.005122     0.179825   0.000000     0.466504   0.000000   )
-     freq (    8) =      12.437799 [THz] =     414.880314 [cm-1]
- ( -0.038980  -0.495287    -0.018183   0.001431     0.053110  -0.004180   )
- ( -0.038980  -0.495287     0.018183  -0.001431    -0.053110   0.004180   )
- ( -0.000000   0.496819    -0.018241  -0.000000    -0.053278   0.000000   )
- ( -0.000000   0.496819     0.018241   0.000000     0.053278   0.000000   )
-     freq (    9) =      12.669350 [THz] =     422.604035 [cm-1]
- (  0.039210   0.498214     0.014988  -0.001180     0.003605  -0.000284   )
- ( -0.039210  -0.498214     0.014988  -0.001180     0.003605  -0.000284   )
- ( -0.000000  -0.499767     0.015042   0.000000    -0.003615   0.000000   )
- (  0.000000   0.499767     0.015042   0.000000    -0.003615   0.000000   )
-     freq (   10) =      12.784193 [THz] =     426.434792 [cm-1]
- (  0.004210   0.053496    -0.009881   0.000778     0.495465  -0.038994   )
- (  0.004210   0.053496     0.009881  -0.000778    -0.495465   0.038994   )
- ( -0.000000  -0.053661    -0.009901   0.000000    -0.497030   0.000000   )
- ( -0.000000  -0.053661     0.009901  -0.000000     0.497030   0.000000   )
-     freq (   11) =      13.543198 [THz] =     451.752461 [cm-1]
- ( -0.000318  -0.004040     0.465080  -0.036603     0.179317  -0.014113   )
- ( -0.000318  -0.004040    -0.465080   0.036603    -0.179317   0.014113   )
- ( -0.000000  -0.004055    -0.466506   0.000000     0.179851  -0.000000   )
- ( -0.000000  -0.004055     0.466506  -0.000000    -0.179851   0.000000   )
-     freq (   12) =      13.742407 [THz] =     458.397372 [cm-1]
- ( -0.000636  -0.008081     0.498393  -0.039225     0.000147  -0.000012   )
- (  0.000636   0.008081     0.498393  -0.039225     0.000147  -0.000012   )
- ( -0.000000  -0.008113    -0.499934   0.000000     0.000140   0.000000   )
- (  0.000000   0.008113    -0.499934   0.000000     0.000140   0.000000   )
+     freq (    1) =       0.033220 [THz] =       1.108109 [cm-1]
+ ( -0.001941  -0.024662    -0.000261   0.000021    -0.497851   0.039182   )
+ (  0.001941   0.024662    -0.000261   0.000021    -0.497851   0.039182   )
+ (  0.000000  -0.024739     0.000254  -0.000000    -0.499385   0.000000   )
+ ( -0.000000   0.024739     0.000254  -0.000000    -0.499385   0.000000   )
+     freq (    2) =       0.308857 [THz] =      10.302347 [cm-1]
+ ( -0.001180  -0.015004     0.498231  -0.039195     0.001472  -0.000116   )
+ (  0.001180   0.015004     0.498231  -0.039195     0.001472  -0.000116   )
+ ( -0.000001   0.015045     0.499772   0.000017    -0.001484  -0.000000   )
+ (  0.000001  -0.015045     0.499772   0.000017    -0.001484   0.000000   )
+     freq (    3) =       0.655071 [THz] =      21.850822 [cm-1]
+ (  0.039226   0.498416     0.005606  -0.000441    -0.003311   0.000261   )
+ (  0.039226   0.498416    -0.005606   0.000441     0.003311  -0.000261   )
+ (  0.000000   0.499957    -0.005626   0.000000    -0.003320   0.000000   )
+ (  0.000000   0.499957     0.005626  -0.000000     0.003320   0.000000   )
+     freq (    4) =       4.099929 [THz] =     136.758908 [cm-1]
+ ( -0.000281  -0.003566    -0.001585   0.000125     0.498441  -0.039228   )
+ (  0.000281   0.003566    -0.001585   0.000125     0.498441  -0.039228   )
+ (  0.000000   0.003583    -0.001588   0.000000    -0.499987  -0.000000   )
+ ( -0.000000  -0.003583    -0.001588   0.000000    -0.499987   0.000000   )
+     freq (    5) =       5.667592 [THz] =     189.050508 [cm-1]
+ (  0.039177   0.497793     0.008084  -0.000636    -0.024667   0.001941   )
+ ( -0.039177  -0.497793     0.008084  -0.000636    -0.024667   0.001941   )
+ ( -0.000000   0.499312    -0.008104  -0.000000    -0.024736   0.000000   )
+ (  0.000000  -0.499312    -0.008104  -0.000000    -0.024736   0.000000   )
+     freq (    6) =       6.662086 [THz] =     222.223268 [cm-1]
+ ( -0.001339  -0.017017     0.498003  -0.039194     0.011807  -0.000929   )
+ ( -0.001339  -0.017017    -0.498003   0.039194    -0.011807   0.000929   )
+ ( -0.000000   0.017073     0.499593   0.000000    -0.011833  -0.000000   )
+ ( -0.000000   0.017073    -0.499593  -0.000000     0.011833   0.000000   )
+     freq (    7) =      10.341158 [THz] =     344.943892 [cm-1]
+ ( -0.000402  -0.005107     0.179245  -0.014107    -0.465098   0.036604   )
+ ( -0.000402  -0.005107    -0.179245   0.014107     0.465098  -0.036604   )
+ (  0.000000  -0.005120    -0.179772  -0.000000    -0.466525  -0.000000   )
+ (  0.000000  -0.005120     0.179772   0.000000     0.466525   0.000000   )
+     freq (    8) =      12.438056 [THz] =     414.888897 [cm-1]
+ ( -0.038980  -0.495287    -0.018180   0.001431     0.053114  -0.004180   )
+ ( -0.038980  -0.495287     0.018180  -0.001431    -0.053114   0.004180   )
+ ( -0.000000   0.496819    -0.018244  -0.000000    -0.053276   0.000000   )
+ ( -0.000000   0.496819     0.018244   0.000000     0.053276   0.000000   )
+     freq (    9) =      12.669591 [THz] =     422.612081 [cm-1]
+ (  0.039210   0.498210     0.014986  -0.001179     0.003616  -0.000285   )
+ ( -0.039210  -0.498210     0.014986  -0.001179     0.003616  -0.000285   )
+ ( -0.000000  -0.499771     0.015041   0.000000    -0.003626   0.000000   )
+ (  0.000000   0.499771     0.015041   0.000000    -0.003626   0.000000   )
+     freq (   10) =      12.784326 [THz] =     426.439223 [cm-1]
+ (  0.004210   0.053498    -0.009906   0.000780     0.495477  -0.038995   )
+ (  0.004210   0.053498     0.009906  -0.000780    -0.495477   0.038995   )
+ ( -0.000000  -0.053663    -0.009951   0.000000    -0.497016   0.000000   )
+ ( -0.000000  -0.053663     0.009951  -0.000000     0.497016   0.000000   )
+     freq (   11) =      13.542974 [THz] =     451.744987 [cm-1]
+ ( -0.000318  -0.004039     0.465108  -0.036605     0.179268  -0.014109   )
+ ( -0.000318  -0.004039    -0.465108   0.036605    -0.179268   0.014109   )
+ ( -0.000000  -0.004057    -0.466503   0.000000     0.179833  -0.000000   )
+ ( -0.000000  -0.004057     0.466503  -0.000000    -0.179833   0.000000   )
+     freq (   12) =      13.742339 [THz] =     458.395076 [cm-1]
+ ( -0.000636  -0.008080     0.498394  -0.039225     0.000144  -0.000011   )
+ (  0.000636   0.008080     0.498394  -0.039225     0.000144  -0.000011   )
+ ( -0.000000  -0.008113    -0.499933   0.000000     0.000142  -0.000000   )
+ (  0.000000   0.008113    -0.499933   0.000000     0.000142   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0500      0.0000      0.0000
  **************************************************************************
-     freq (    1) =       0.149066 [THz] =       4.972322 [cm-1]
- ( -0.007392  -0.046672    -0.001114   0.000176    -0.491647   0.077869   )
- (  0.007392   0.046672    -0.001114   0.000176    -0.491647   0.077869   )
- (  0.000000  -0.047267     0.000922  -0.000000    -0.497746   0.000000   )
- ( -0.000000   0.047267     0.000922  -0.000000    -0.497746   0.000000   )
-     freq (    2) =       0.612935 [THz] =      20.445315 [cm-1]
- ( -0.004717  -0.029787     0.492913  -0.078058     0.005794  -0.000917   )
- (  0.004717   0.029787     0.492913  -0.078058     0.005794  -0.000917   )
- ( -0.000001   0.030131     0.499055   0.000012    -0.006071   0.000000   )
- (  0.000001  -0.030131     0.499055   0.000012    -0.006071   0.000000   )
-     freq (    3) =       1.300225 [THz] =      43.370853 [cm-1]
- ( -0.078188  -0.493659    -0.011683   0.001850     0.006796  -0.001076   )
- ( -0.078188  -0.493659     0.011683  -0.001850    -0.006796   0.001076   )
- ( -0.000000  -0.499813     0.011832  -0.000000     0.006879  -0.000000   )
- ( -0.000000  -0.499813    -0.011832   0.000000    -0.006879   0.000000   )
-     freq (    4) =       4.114112 [THz] =     137.232012 [cm-1]
- ( -0.001076  -0.006794    -0.006319   0.001001     0.493743  -0.078201   )
- (  0.001076   0.006794    -0.006319   0.001001     0.493743  -0.078201   )
- ( -0.000000   0.006884    -0.006391   0.000000    -0.499926   0.000000   )
- (  0.000000  -0.006884    -0.006391   0.000000    -0.499926   0.000000   )
-     freq (    5) =       5.795060 [THz] =     193.302400 [cm-1]
- ( -0.077823  -0.491357    -0.016662   0.002639     0.046690  -0.007395   )
- (  0.077823   0.491357    -0.016662   0.002639     0.046690  -0.007395   )
- ( -0.000000  -0.497468     0.016862   0.000000     0.047264  -0.000000   )
- (  0.000000   0.497468     0.016862   0.000000     0.047264   0.000000   )
-     freq (    6) =       6.636800 [THz] =     221.379833 [cm-1]
- ( -0.005323  -0.033605     0.492590  -0.078018     0.010200  -0.001616   )
- ( -0.005323  -0.033605    -0.492590   0.078018    -0.010200   0.001616   )
- ( -0.000000   0.034027     0.498738   0.000000    -0.010343   0.000000   )
- ( -0.000000   0.034027    -0.498738  -0.000000     0.010343   0.000000   )
-     freq (    7) =      10.323946 [THz] =     344.369773 [cm-1]
- (  0.001682   0.010621    -0.181803   0.028795     0.459052  -0.072707   )
- (  0.001682   0.010621     0.181803  -0.028795    -0.459052   0.072707   )
- ( -0.000000   0.010756     0.184080   0.000000     0.464744  -0.000000   )
- ( -0.000000   0.010756    -0.184080  -0.000000    -0.464744   0.000000   )
-     freq (    8) =      12.420795 [THz] =     414.313140 [cm-1]
- ( -0.076308  -0.481790    -0.034994   0.005542     0.102642  -0.016257   )
- ( -0.076308  -0.481790     0.034994  -0.005542    -0.102642   0.016257   )
- ( -0.000000   0.487795    -0.035436  -0.000000    -0.103928   0.000000   )
- ( -0.000000   0.487795     0.035436   0.000000     0.103928   0.000000   )
-     freq (    9) =      12.669400 [THz] =     422.605702 [cm-1]
- (  0.078067   0.492893     0.029679  -0.004701     0.007165  -0.001135   )
- ( -0.078067  -0.492893     0.029679  -0.004701     0.007165  -0.001135   )
- ( -0.000000  -0.499050     0.030065   0.000000    -0.007253   0.000000   )
- (  0.000000   0.499050     0.030065   0.000000    -0.007253   0.000000   )
-     freq (   10) =      12.784025 [THz] =     426.429166 [cm-1]
- (  0.016331   0.103109    -0.002975   0.000471     0.482935  -0.076489   )
- (  0.016331   0.103109     0.002975  -0.000471    -0.482935   0.076489   )
- ( -0.000000  -0.104393    -0.003009   0.000000    -0.488987   0.000000   )
- ( -0.000000  -0.104393     0.003009  -0.000000     0.488987   0.000000   )
-     freq (   11) =      13.484719 [THz] =     449.801825 [cm-1]
- (  0.001324   0.008357    -0.459017   0.072701    -0.181998   0.028826   )
- (  0.001324   0.008357     0.459017  -0.072701     0.181998  -0.028826   )
- (  0.000000   0.008467     0.464726  -0.000000    -0.184254   0.000000   )
- (  0.000000   0.008467    -0.464726   0.000000     0.184254   0.000000   )
-     freq (   12) =      13.648693 [THz] =     455.271405 [cm-1]
- ( -0.002640  -0.016671     0.493562  -0.078173     0.000571  -0.000090   )
- (  0.002640   0.016671     0.493562  -0.078173     0.000571  -0.000090   )
- ( -0.000000  -0.016895    -0.499714   0.000000     0.000570   0.000000   )
- (  0.000000   0.016895    -0.499714   0.000000     0.000570   0.000000   )
+     freq (    1) =       0.129497 [THz] =       4.319542 [cm-1]
+ ( -0.007455  -0.047067    -0.001039   0.000165    -0.491605   0.077863   )
+ (  0.007455   0.047067    -0.001039   0.000165    -0.491605   0.077863   )
+ (  0.000000  -0.047656     0.001021  -0.000000    -0.497713  -0.000000   )
+ ( -0.000000   0.047656     0.001021  -0.000000    -0.497713   0.000000   )
+     freq (    2) =       0.617637 [THz] =      20.602168 [cm-1]
+ ( -0.004716  -0.029778     0.492909  -0.078061     0.005881  -0.000931   )
+ (  0.004716   0.029778     0.492909  -0.078061     0.005881  -0.000931   )
+ ( -0.000000   0.030136     0.499058   0.000008    -0.005984  -0.000000   )
+ (  0.000000  -0.030136     0.499058   0.000008    -0.005984   0.000000   )
+     freq (    3) =       1.300763 [THz] =      43.388782 [cm-1]
+ (  0.078188   0.493660     0.011682  -0.001850    -0.006795   0.001076   )
+ (  0.078188   0.493660    -0.011682   0.001850     0.006795  -0.001076   )
+ (  0.000000   0.499812    -0.011833   0.000000    -0.006879   0.000000   )
+ (  0.000000   0.499812     0.011833  -0.000000     0.006879   0.000000   )
+     freq (    4) =       4.115643 [THz] =     137.283080 [cm-1]
+ ( -0.001079  -0.006810    -0.006319   0.001001     0.493747  -0.078202   )
+ (  0.001079   0.006810    -0.006319   0.001001     0.493747  -0.078202   )
+ ( -0.000000   0.006902    -0.006395   0.000000    -0.499921   0.000000   )
+ (  0.000000  -0.006902    -0.006395   0.000000    -0.499921   0.000000   )
+     freq (    5) =       5.795127 [THz] =     193.304641 [cm-1]
+ ( -0.077818  -0.491323    -0.016662   0.002639     0.047080  -0.007457   )
+ (  0.077818   0.491323    -0.016662   0.002639     0.047080  -0.007457   )
+ ( -0.000000  -0.497427     0.016858   0.000000     0.047658  -0.000000   )
+ (  0.000000   0.497427     0.016858   0.000000     0.047658   0.000000   )
+     freq (    6) =       6.635280 [THz] =     221.329121 [cm-1]
+ ( -0.005321  -0.033596     0.492569  -0.078015     0.010243  -0.001622   )
+ ( -0.005321  -0.033596    -0.492569   0.078015    -0.010243   0.001622   )
+ ( -0.000000   0.034022     0.498759   0.000000    -0.010359  -0.000000   )
+ ( -0.000000   0.034022    -0.498759  -0.000000     0.010359   0.000000   )
+     freq (    7) =      10.324070 [THz] =     344.373918 [cm-1]
+ (  0.001683   0.010623    -0.181799   0.028794     0.459053  -0.072707   )
+ (  0.001683   0.010623     0.181799  -0.028794    -0.459053   0.072707   )
+ ( -0.000000   0.010751     0.184036   0.000000     0.464761   0.000000   )
+ ( -0.000000   0.010751    -0.184036  -0.000000    -0.464761   0.000000   )
+     freq (    8) =      12.421048 [THz] =     414.321551 [cm-1]
+ ( -0.076308  -0.481789    -0.034987   0.005541     0.102651  -0.016258   )
+ ( -0.076308  -0.481789     0.034987  -0.005541    -0.102651   0.016258   )
+ ( -0.000000   0.487795    -0.035441  -0.000000    -0.103925   0.000000   )
+ ( -0.000000   0.487795     0.035441   0.000000     0.103925   0.000000   )
+     freq (    9) =      12.669642 [THz] =     422.613774 [cm-1]
+ (  0.078066   0.492889     0.029675  -0.004700     0.007182  -0.001138   )
+ ( -0.078066  -0.492889     0.029675  -0.004700     0.007182  -0.001138   )
+ ( -0.000000  -0.499053     0.030065   0.000000    -0.007270   0.000000   )
+ (  0.000000   0.499053     0.030065   0.000000    -0.007270   0.000000   )
+     freq (   10) =      12.784166 [THz] =     426.433868 [cm-1]
+ (  0.016332   0.103114    -0.002994   0.000474     0.482946  -0.076491   )
+ (  0.016332   0.103114     0.002994  -0.000474    -0.482946   0.076491   )
+ ( -0.000000  -0.104399    -0.003051   0.000000    -0.488974   0.000000   )
+ ( -0.000000  -0.104399     0.003051  -0.000000     0.488974   0.000000   )
+     freq (   11) =      13.484535 [THz] =     449.795657 [cm-1]
+ (  0.001323   0.008354    -0.459042   0.072705    -0.181958   0.028819   )
+ (  0.001323   0.008354     0.459042  -0.072705     0.181958  -0.028819   )
+ (  0.000000   0.008470     0.464720  -0.000000    -0.184245   0.000000   )
+ (  0.000000   0.008470    -0.464720   0.000000     0.184245   0.000000   )
+     freq (   12) =      13.648644 [THz] =     455.269766 [cm-1]
+ ( -0.002640  -0.016669     0.493565  -0.078174     0.000571  -0.000090   )
+ (  0.002640   0.016669     0.493565  -0.078174     0.000571  -0.000090   )
+ ( -0.000000  -0.016896    -0.499711   0.000000     0.000575   0.000000   )
+ (  0.000000   0.016896    -0.499711   0.000000     0.000575   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0750      0.0000      0.0000
  **************************************************************************
-     freq (    1) =       0.296398 [THz] =       9.886780 [cm-1]
- (  0.015675   0.065292     0.002379  -0.000571     0.481803  -0.115671   )
- ( -0.015675  -0.065292     0.002379  -0.000571     0.481803  -0.115671   )
- ( -0.000000   0.067168    -0.002233   0.000000     0.495434  -0.000000   )
- (  0.000000  -0.067168    -0.002233   0.000000     0.495434   0.000000   )
-     freq (    2) =       0.919580 [THz] =      30.673902 [cm-1]
- ( -0.010585  -0.044091     0.484004  -0.116194     0.013119  -0.003149   )
- (  0.010585   0.044091     0.484004  -0.116194     0.013119  -0.003149   )
- ( -0.000000   0.045305     0.497756   0.000005    -0.013705   0.000000   )
- (  0.000000  -0.045305     0.497756   0.000005    -0.013705   0.000000   )
-     freq (    3) =       1.927113 [THz] =      64.281563 [cm-1]
- ( -0.116609  -0.485710    -0.018666   0.004481     0.010614  -0.002548   )
- ( -0.116609  -0.485710     0.018666  -0.004481    -0.010614   0.002548   )
- ( -0.000000  -0.499513     0.019200  -0.000000     0.010914   0.000000   )
- ( -0.000000  -0.499513    -0.019200   0.000000    -0.010914   0.000000   )
-     freq (    4) =       4.140701 [THz] =     138.118934 [cm-1]
- (  0.002255   0.009395     0.014133  -0.003393    -0.485863   0.116645   )
- ( -0.002255  -0.009395     0.014133  -0.003393    -0.485863   0.116645   )
- (  0.000000  -0.009660     0.014527  -0.000000     0.499722  -0.000000   )
- ( -0.000000   0.009660     0.014527  -0.000000     0.499722   0.000000   )
-     freq (    5) =       5.991370 [THz] =     199.850586 [cm-1]
- ( -0.115495  -0.481070    -0.026198   0.006290     0.065331  -0.015685   )
- (  0.115495   0.481070    -0.026198   0.006290     0.065331  -0.015685   )
- ( -0.000000  -0.494726     0.026931   0.000000     0.067183  -0.000000   )
- (  0.000000   0.494726     0.026931   0.000000     0.067183   0.000000   )
-     freq (    6) =       6.592612 [THz] =     219.905859 [cm-1]
- ( -0.011843  -0.049332     0.483610  -0.116104     0.007723  -0.001854   )
- ( -0.011843  -0.049332    -0.483610   0.116104    -0.007723   0.001854   )
- ( -0.000000   0.050737     0.497360   0.000000    -0.007956   0.000000   )
- ( -0.000000   0.050737    -0.497360  -0.000000     0.007956   0.000000   )
-     freq (    7) =      10.297038 [THz] =     343.472202 [cm-1]
- (  0.004068   0.016945    -0.185656   0.044572     0.449037  -0.107804   )
- (  0.004068   0.016945     0.185656  -0.044572    -0.449037   0.107804   )
- ( -0.000000   0.017431     0.190940   0.000000     0.461762  -0.000000   )
- ( -0.000000   0.017431    -0.190940  -0.000000    -0.461762   0.000000   )
-     freq (    8) =      12.392812 [THz] =     413.379701 [cm-1]
- ( -0.110737  -0.461252    -0.049372   0.011853     0.145545  -0.034942   )
- ( -0.110737  -0.461252     0.049372  -0.011853    -0.145545   0.034942   )
- ( -0.000000   0.474357    -0.050788  -0.000000    -0.149690   0.000000   )
- ( -0.000000   0.474357     0.050788   0.000000     0.149690   0.000000   )
-     freq (    9) =      12.669532 [THz] =     422.610087 [cm-1]
- (  0.116219   0.484086     0.043778  -0.010510     0.010633  -0.002553   )
- ( -0.116219  -0.484086     0.043778  -0.010510     0.010633  -0.002553   )
- ( -0.000000  -0.497854     0.045047   0.000000    -0.010933   0.000000   )
- (  0.000000   0.497854     0.045047   0.000000    -0.010933   0.000000   )
-     freq (   10) =      12.784157 [THz] =     426.433573 [cm-1]
- (  0.034947   0.145565     0.007440  -0.001786     0.463808  -0.111350   )
- (  0.034947   0.145565    -0.007440   0.001786    -0.463808   0.111350   )
- ( -0.000000  -0.149701     0.007642   0.000000    -0.477017   0.000000   )
- ( -0.000000  -0.149701    -0.007642  -0.000000     0.477017   0.000000   )
-     freq (   11) =      13.393056 [THz] =     446.744266 [cm-1]
- (  0.003165   0.013184    -0.448958   0.107785    -0.186129   0.044686   )
- (  0.003165   0.013184     0.448958  -0.107785     0.186129  -0.044686   )
- (  0.000000   0.013567     0.461702  -0.000000    -0.191418   0.000000   )
- (  0.000000   0.013567    -0.461702   0.000000     0.191418   0.000000   )
-     freq (   12) =      13.502625 [THz] =     450.399081 [cm-1]
- (  0.006302   0.026249    -0.485473   0.116552    -0.001271   0.000305   )
- ( -0.006302  -0.026249    -0.485473   0.116552    -0.001271   0.000305   )
- (  0.000000   0.027019     0.499268  -0.000001    -0.001299  -0.000000   )
- ( -0.000000  -0.027019     0.499268  -0.000001    -0.001299   0.000000   )
+     freq (    1) =       0.279956 [THz] =       9.338337 [cm-1]
+ ( -0.015781  -0.065731    -0.002327   0.000558    -0.481734   0.115654   )
+ (  0.015781   0.065731    -0.002327   0.000558    -0.481734   0.115654   )
+ (  0.000000  -0.067605     0.002326  -0.000000    -0.495384   0.000000   )
+ ( -0.000000   0.067605     0.002326  -0.000000    -0.495384   0.000000   )
+     freq (    2) =       0.925588 [THz] =      30.874296 [cm-1]
+ ( -0.010583  -0.044084     0.483997  -0.116193     0.013203  -0.003169   )
+ (  0.010583   0.044084     0.483997  -0.116193     0.013203  -0.003169   )
+ ( -0.000000   0.045312     0.497762   0.000004    -0.013643  -0.000000   )
+ (  0.000000  -0.045312     0.497762   0.000004    -0.013643   0.000000   )
+     freq (    3) =       1.927850 [THz] =      64.306148 [cm-1]
+ ( -0.116609  -0.485712    -0.018664   0.004481     0.010613  -0.002548   )
+ ( -0.116609  -0.485712     0.018664  -0.004481    -0.010613   0.002548   )
+ ( -0.000000  -0.499511     0.019203  -0.000000     0.010914  -0.000000   )
+ ( -0.000000  -0.499511    -0.019203   0.000000    -0.010914   0.000000   )
+     freq (    4) =       4.141881 [THz] =     138.158279 [cm-1]
+ (  0.002259   0.009409     0.014144  -0.003396    -0.485870   0.116647   )
+ ( -0.002259  -0.009409     0.014144  -0.003396    -0.485870   0.116647   )
+ (  0.000000  -0.009679     0.014543  -0.000000     0.499713  -0.000000   )
+ ( -0.000000   0.009679     0.014543  -0.000000     0.499713   0.000000   )
+     freq (    5) =       5.992034 [THz] =     199.872752 [cm-1]
+ ( -0.115481  -0.481014    -0.026200   0.006290     0.065765  -0.015789   )
+ (  0.115481   0.481014    -0.026200   0.006290     0.065765  -0.015789   )
+ ( -0.000000  -0.494662     0.026926   0.000000     0.067627  -0.000000   )
+ (  0.000000   0.494662     0.026926   0.000000     0.067627   0.000000   )
+     freq (    6) =       6.591572 [THz] =     219.871174 [cm-1]
+ ( -0.011840  -0.049319     0.483589  -0.116099     0.007755  -0.001862   )
+ ( -0.011840  -0.049319    -0.483589   0.116099    -0.007755   0.001862   )
+ ( -0.000000   0.050732     0.497382   0.000000    -0.007963  -0.000000   )
+ ( -0.000000   0.050732    -0.497382  -0.000000     0.007963   0.000000   )
+     freq (    7) =      10.297189 [THz] =     343.477246 [cm-1]
+ (  0.004069   0.016950    -0.185664   0.044574     0.449034  -0.107803   )
+ (  0.004069   0.016950     0.185664  -0.044574    -0.449034   0.107803   )
+ ( -0.000000   0.017424     0.190908   0.000000     0.461774   0.000000   )
+ ( -0.000000   0.017424    -0.190908  -0.000000    -0.461774   0.000000   )
+     freq (    8) =      12.393055 [THz] =     413.387819 [cm-1]
+ ( -0.110736  -0.461249    -0.049362   0.011851     0.145561  -0.034946   )
+ ( -0.110736  -0.461249     0.049362  -0.011851    -0.145561   0.034946   )
+ ( -0.000000   0.474357    -0.050794  -0.000000    -0.149687   0.000000   )
+ ( -0.000000   0.474357     0.050794   0.000000     0.149687   0.000000   )
+     freq (    9) =      12.669773 [THz] =     422.618151 [cm-1]
+ (  0.116218   0.484082     0.043771  -0.010508     0.010651  -0.002557   )
+ ( -0.116218  -0.484082     0.043771  -0.010508     0.010651  -0.002557   )
+ ( -0.000000  -0.497857     0.045051   0.000000    -0.010952   0.000000   )
+ (  0.000000   0.497857     0.045051   0.000000    -0.010952   0.000000   )
+     freq (   10) =      12.784312 [THz] =     426.438753 [cm-1]
+ (  0.034949   0.145573     0.007430  -0.001784     0.463816  -0.111352   )
+ (  0.034949   0.145573    -0.007430   0.001784    -0.463816   0.111352   )
+ ( -0.000000  -0.149710     0.007611   0.000000    -0.477004   0.000000   )
+ ( -0.000000  -0.149710    -0.007611  -0.000000     0.477004   0.000000   )
+     freq (   11) =      13.392928 [THz] =     446.739985 [cm-1]
+ (  0.003164   0.013180    -0.448978   0.107790    -0.186103   0.044679   )
+ (  0.003164   0.013180     0.448978  -0.107790     0.186103  -0.044679   )
+ (  0.000000   0.013573     0.461691  -0.000000    -0.191423   0.000000   )
+ (  0.000000   0.013573    -0.461691   0.000000     0.191423   0.000000   )
+     freq (   12) =      13.502597 [THz] =     450.398166 [cm-1]
+ (  0.006301   0.026244    -0.485480   0.116554    -0.001273   0.000306   )
+ ( -0.006301  -0.026244    -0.485480   0.116554    -0.001273   0.000306   )
+ (  0.000000   0.027024     0.499261  -0.000001    -0.001306   0.000000   )
+ ( -0.000000  -0.027024     0.499261  -0.000001    -0.001306   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1000      0.0000      0.0000
  **************************************************************************
-     freq (    1) =       0.485107 [THz] =      16.181429 [cm-1]
- ( -0.025926  -0.079792    -0.004156   0.001350    -0.468808   0.152325   )
- (  0.025926   0.079792    -0.004156   0.001350    -0.468808   0.152325   )
- (  0.000000  -0.083928     0.004150  -0.000000    -0.492846   0.000000   )
- ( -0.000000   0.083928     0.004150  -0.000000    -0.492846   0.000000   )
-     freq (    2) =       1.224515 [THz] =      40.845409 [cm-1]
- ( -0.018739  -0.057673     0.471441  -0.153177     0.023305  -0.007572   )
- (  0.018739   0.057673     0.471441  -0.153177     0.023305  -0.007572   )
- ( -0.000000   0.060591     0.495701   0.000003    -0.024725   0.000000   )
- (  0.000000  -0.060591     0.495701   0.000003    -0.024725   0.000000   )
-     freq (    3) =       2.526560 [THz] =      84.276974 [cm-1]
- (  0.154185   0.474532     0.026913  -0.008745    -0.014892   0.004839   )
- (  0.154185   0.474532    -0.026913   0.008745     0.014892  -0.004839   )
- (  0.000000   0.498954    -0.028302   0.000000    -0.015657  -0.000000   )
- (  0.000000   0.498954     0.028302  -0.000000     0.015657   0.000000   )
-     freq (    4) =       4.177939 [THz] =     139.361061 [cm-1]
- (  0.003586   0.011038     0.024927  -0.008099    -0.474711   0.154243   )
- ( -0.003586  -0.011038     0.024927  -0.008099    -0.474711   0.154243   )
- (  0.000000  -0.011592     0.026202  -0.000000     0.499215  -0.000000   )
- ( -0.000000   0.011592     0.026202  -0.000000     0.499215   0.000000   )
-     freq (    5) =       6.238076 [THz] =     208.079808 [cm-1]
- (  0.151838   0.467309     0.037086  -0.012050    -0.079876   0.025953   )
- ( -0.151838  -0.467309     0.037086  -0.012050    -0.079876   0.025953   )
- (  0.000000   0.491345    -0.038982  -0.000000    -0.083990   0.000000   )
- ( -0.000000  -0.491345    -0.038982  -0.000000    -0.083990   0.000000   )
-     freq (    6) =       6.532848 [THz] =     217.912346 [cm-1]
- (  0.020738   0.063825    -0.471200   0.153102    -0.004488   0.001458   )
- (  0.020738   0.063825     0.471200  -0.153102     0.004488  -0.001458   )
- (  0.000000  -0.067112    -0.495457  -0.000001     0.004731  -0.000000   )
- (  0.000000  -0.067112     0.495457   0.000001    -0.004731   0.000000   )
-     freq (    7) =      10.262724 [THz] =     342.327628 [cm-1]
- (  0.007942   0.024442    -0.190228   0.061809     0.435152  -0.141390   )
- (  0.007942   0.024442     0.190228  -0.061809    -0.435152   0.141390   )
- ( -0.000000   0.025706     0.200025   0.000000     0.457508  -0.000000   )
- ( -0.000000   0.025706    -0.200025  -0.000000    -0.457508   0.000000   )
-     freq (    8) =      12.354572 [THz] =     412.104168 [cm-1]
- (  0.141666   0.436005     0.060762  -0.019743    -0.179815   0.058425   )
- (  0.141666   0.436005    -0.060762   0.019743     0.179815  -0.058425   )
- (  0.000000  -0.458439     0.063912   0.000000     0.189079  -0.000000   )
- (  0.000000  -0.458439    -0.063912  -0.000000    -0.189079   0.000000   )
-     freq (    9) =      12.669800 [THz] =     422.619038 [cm-1]
- ( -0.153325  -0.471886    -0.056994   0.018519    -0.013959   0.004536   )
- (  0.153325   0.471886    -0.056994   0.018519    -0.013959   0.004536   )
- (  0.000000   0.496182    -0.059963  -0.000000     0.014675  -0.000000   )
- ( -0.000000  -0.496182    -0.059963  -0.000000     0.014675   0.000000   )
-     freq (   10) =      12.784892 [THz] =     426.458094 [cm-1]
- ( -0.058082  -0.178759    -0.020028   0.006507    -0.440183   0.143024   )
- ( -0.058082  -0.178759     0.020028  -0.006507     0.440183  -0.143024   )
- (  0.000000   0.187958    -0.021033  -0.000000     0.462861  -0.000000   )
- (  0.000000   0.187958     0.021033   0.000000    -0.462861   0.000000   )
-     freq (   11) =      13.275973 [THz] =     442.838806 [cm-1]
- (  0.006065   0.018667    -0.434995   0.141338    -0.191208   0.062127   )
- (  0.006065   0.018667     0.434995  -0.141338     0.191208  -0.062127   )
- (  0.000000   0.019637     0.457367  -0.000000    -0.201066   0.000000   )
- (  0.000000   0.019637    -0.457367   0.000000     0.201066   0.000000   )
-     freq (   12) =      13.317907 [THz] =     444.237558 [cm-1]
- ( -0.012092  -0.037216     0.474063  -0.154033     0.002246  -0.000730   )
- (  0.012092   0.037216     0.474063  -0.154033     0.002246  -0.000730   )
- ( -0.000000  -0.039167    -0.498459   0.000001     0.002353   0.000000   )
- (  0.000000   0.039167    -0.498459   0.000001     0.002353   0.000000   )
+     freq (    1) =       0.473056 [THz] =      15.779433 [cm-1]
+ ( -0.026051  -0.080177    -0.004126   0.001341    -0.468729   0.152299   )
+ (  0.026051   0.080177    -0.004126   0.001341    -0.468729   0.152299   )
+ (  0.000000  -0.084316     0.004230  -0.000000    -0.492794  -0.000000   )
+ ( -0.000000   0.084316     0.004230  -0.000000    -0.492794   0.000000   )
+     freq (    2) =       1.230855 [THz] =      41.056912 [cm-1]
+ ( -0.018738  -0.057670     0.471429  -0.153174     0.023384  -0.007598   )
+ (  0.018738   0.057670     0.471429  -0.153174     0.023384  -0.007598   )
+ ( -0.000000   0.060598     0.495710   0.000003    -0.024695  -0.000000   )
+ (  0.000000  -0.060598     0.495710   0.000003    -0.024695   0.000000   )
+     freq (    3) =       2.527426 [THz] =      84.305852 [cm-1]
+ (  0.154186   0.474534     0.026909  -0.008743    -0.014892   0.004839   )
+ (  0.154186   0.474534    -0.026909   0.008743     0.014892  -0.004839   )
+ (  0.000000   0.498951    -0.028307   0.000000    -0.015657  -0.000000   )
+ (  0.000000   0.498951     0.028307  -0.000000     0.015657   0.000000   )
+     freq (    4) =       4.178769 [THz] =     139.388743 [cm-1]
+ (  0.003588   0.011043     0.024951  -0.008107    -0.474720   0.154246   )
+ ( -0.003588  -0.011043     0.024951  -0.008107    -0.474720   0.154246   )
+ (  0.000000  -0.011606     0.026233  -0.000000     0.499202   0.000000   )
+ ( -0.000000   0.011606     0.026233  -0.000000     0.499202   0.000000   )
+     freq (    5) =       6.239173 [THz] =     208.116403 [cm-1]
+ (  0.151818   0.467247     0.037091  -0.012052    -0.080256   0.026077   )
+ ( -0.151818  -0.467247     0.037091  -0.012052    -0.080256   0.026077   )
+ (  0.000000   0.491274    -0.038975  -0.000000    -0.084384  -0.000000   )
+ ( -0.000000  -0.491274    -0.038975  -0.000000    -0.084384   0.000000   )
+     freq (    6) =       6.532319 [THz] =     217.894713 [cm-1]
+ (  0.020733   0.063811    -0.471180   0.153095    -0.004509   0.001465   )
+ (  0.020733   0.063811     0.471180  -0.153095     0.004509  -0.001465   )
+ (  0.000000  -0.067112    -0.495480  -0.000001     0.004727   0.000000   )
+ (  0.000000  -0.067112     0.495480   0.000001    -0.004727   0.000000   )
+     freq (    7) =      10.262898 [THz] =     342.333427 [cm-1]
+ (  0.007944   0.024450    -0.190250   0.061816     0.435144  -0.141387   )
+ (  0.007944   0.024450     0.190250  -0.061816    -0.435144   0.141387   )
+ ( -0.000000   0.025699     0.200007   0.000000     0.457514   0.000000   )
+ ( -0.000000   0.025699    -0.200007  -0.000000    -0.457514   0.000000   )
+     freq (    8) =      12.354804 [THz] =     412.111900 [cm-1]
+ (  0.141665   0.436000     0.060747  -0.019738    -0.179835   0.058432   )
+ (  0.141665   0.436000    -0.060747   0.019738     0.179835  -0.058432   )
+ (  0.000000  -0.458438     0.063920   0.000000     0.189075  -0.000000   )
+ (  0.000000  -0.458438    -0.063920  -0.000000    -0.189075   0.000000   )
+     freq (    9) =      12.670039 [THz] =     422.627000 [cm-1]
+ ( -0.153324  -0.471884    -0.056981   0.018514    -0.013972   0.004540   )
+ (  0.153324   0.471884    -0.056981   0.018514    -0.013972   0.004540   )
+ (  0.000000   0.496184    -0.059979  -0.000000     0.014689  -0.000000   )
+ ( -0.000000  -0.496184    -0.059979  -0.000000     0.014689   0.000000   )
+     freq (   10) =      12.785067 [THz] =     426.463931 [cm-1]
+ ( -0.058085  -0.178767    -0.020025   0.006507    -0.440188   0.143026   )
+ ( -0.058085  -0.178767     0.020025  -0.006507     0.440188  -0.143026   )
+ (  0.000000   0.187969    -0.021015  -0.000000     0.462849  -0.000000   )
+ (  0.000000   0.187969     0.021015   0.000000    -0.462849   0.000000   )
+     freq (   11) =      13.275908 [THz] =     442.836617 [cm-1]
+ (  0.006063   0.018660    -0.435009   0.141343    -0.191196   0.062123   )
+ (  0.006063   0.018660     0.435009  -0.141343     0.191196  -0.062123   )
+ (  0.000000   0.019646     0.457349  -0.000000    -0.201085  -0.000000   )
+ (  0.000000   0.019646    -0.457349   0.000000     0.201085   0.000000   )
+     freq (   12) =      13.317892 [THz] =     444.237053 [cm-1]
+ ( -0.012089  -0.037205     0.474075  -0.154037     0.002251  -0.000731   )
+ (  0.012089   0.037205     0.474075  -0.154037     0.002251  -0.000731   )
+ ( -0.000000  -0.039182    -0.498447   0.000001     0.002362  -0.000000   )
+ (  0.000000   0.039182    -0.498447   0.000001     0.002362   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1250      0.0000      0.0000
  **************************************************************************
-     freq (    1) =       0.704590 [THz] =      23.502599 [cm-1]
- ( -0.037440  -0.090388    -0.006460   0.002675    -0.453013   0.187644   )
- (  0.037440   0.090388    -0.006460   0.002675    -0.453013   0.187644   )
- (  0.000000  -0.097871     0.006771  -0.000000    -0.490229   0.000000   )
- ( -0.000000   0.097871     0.006771  -0.000000    -0.490229   0.000000   )
-     freq (    2) =       1.524716 [THz] =      50.859037 [cm-1]
- ( -0.029102  -0.070260     0.455121  -0.188516     0.036239  -0.015011   )
- (  0.029102   0.070260     0.455121  -0.188516     0.036239  -0.015011   )
- ( -0.000000   0.075991     0.492619   0.000002    -0.039449   0.000000   )
- (  0.000000  -0.075991     0.492619   0.000002    -0.039449   0.000000   )
-     freq (    3) =       3.090179 [THz] =     103.077280 [cm-1]
- ( -0.190563  -0.460060    -0.036658   0.015184     0.019701  -0.008160   )
- ( -0.190563  -0.460060     0.036658  -0.015184    -0.019701   0.008160   )
- ( -0.000000  -0.497968     0.039680  -0.000000     0.021323   0.000000   )
- ( -0.000000  -0.497968    -0.039680   0.000000    -0.021323   0.000000   )
-     freq (    4) =       4.226031 [THz] =     140.965224 [cm-1]
- ( -0.004726  -0.011411    -0.038512   0.015952     0.460151  -0.190601   )
- (  0.004726   0.011411    -0.038512   0.015952     0.460151  -0.190601   )
- ( -0.000000   0.012326    -0.041674   0.000000    -0.498151   0.000000   )
- (  0.000000  -0.012326    -0.041674   0.000000    -0.498151   0.000000   )
-     freq (    5) =       6.459371 [THz] =     215.461429 [cm-1]
- ( -0.031795  -0.076762     0.455514  -0.188677     0.000699  -0.000289   )
- ( -0.031795  -0.076762    -0.455514   0.188677    -0.000699   0.000289   )
- ( -0.000001   0.083088     0.493051   0.000003    -0.000767   0.000000   )
- ( -0.000001   0.083088    -0.493051  -0.000003     0.000767   0.000000   )
-     freq (    6) =       6.514446 [THz] =     217.298540 [cm-1]
- (  0.186504   0.450260     0.049586  -0.020539    -0.090555   0.037509   )
- ( -0.186504  -0.450260     0.049586  -0.020539    -0.090555   0.037509   )
- (  0.000000   0.487346    -0.053658  -0.000000    -0.098026   0.000000   )
- ( -0.000000  -0.487346    -0.053658  -0.000000    -0.098026   0.000000   )
-     freq (    7) =      10.224308 [THz] =     341.046190 [cm-1]
- ( -0.013832  -0.033392     0.194711  -0.080652    -0.417584   0.172969   )
- ( -0.013832  -0.033392    -0.194711   0.080652     0.417584  -0.172969   )
- (  0.000000  -0.036151    -0.210758  -0.000000    -0.451947   0.000000   )
- (  0.000000  -0.036151     0.210758   0.000000     0.451947   0.000000   )
-     freq (    8) =      12.307262 [THz] =     410.526071 [cm-1]
- ( -0.169117  -0.408285    -0.069103   0.028623     0.204729  -0.084802   )
- ( -0.169117  -0.408285     0.069103  -0.028623    -0.204729   0.084802   )
- ( -0.000000   0.441919    -0.074832  -0.000000    -0.221607   0.000000   )
- ( -0.000000   0.441919     0.074832   0.000000     0.221607   0.000000   )
-     freq (    9) =      12.670244 [THz] =     422.633837 [cm-1]
- ( -0.189057  -0.456423    -0.069045   0.028600    -0.017086   0.007077   )
- (  0.189057   0.456423    -0.069045   0.028600    -0.017086   0.007077   )
- (  0.000000   0.494037    -0.074788  -0.000000     0.018492  -0.000000   )
- ( -0.000000  -0.494037    -0.074788  -0.000000     0.018492   0.000000   )
-     freq (   10) =      12.786248 [THz] =     426.503341 [cm-1]
- ( -0.083668  -0.201991    -0.033422   0.013844    -0.414084   0.171519   )
- ( -0.083668  -0.201991     0.033422  -0.013844     0.414084  -0.171519   )
- (  0.000000   0.218636    -0.036128  -0.000000     0.448217  -0.000000   )
- (  0.000000   0.218636     0.036128   0.000000    -0.448217   0.000000   )
-     freq (   11) =      13.111007 [THz] =     437.336111 [cm-1]
- (  0.020644   0.049839    -0.459229   0.190220    -0.003511   0.001454   )
- ( -0.020644  -0.049839    -0.459229   0.190220    -0.003511   0.001454   )
- (  0.000000   0.053997     0.497062  -0.000001    -0.003790   0.000000   )
- ( -0.000000  -0.053997     0.497062  -0.000001    -0.003790   0.000000   )
-     freq (   12) =      13.142646 [THz] =     438.391496 [cm-1]
- (  0.010285   0.024830    -0.417296   0.172850    -0.196551   0.081414   )
- (  0.010285   0.024830     0.417296  -0.172850     0.196551  -0.081414   )
- (  0.000000   0.026883     0.451665  -0.000000    -0.212790   0.000000   )
- (  0.000000   0.026883    -0.451665   0.000000     0.212790   0.000000   )
+     freq (    1) =       0.697106 [THz] =      23.252956 [cm-1]
+ ( -0.037552  -0.090660    -0.006450   0.002671    -0.452942   0.187615   )
+ (  0.037552   0.090660    -0.006450   0.002671    -0.452942   0.187615   )
+ (  0.000000  -0.098153     0.006829  -0.000000    -0.490189  -0.000000   )
+ ( -0.000000   0.098153     0.006829  -0.000000    -0.490189   0.000000   )
+     freq (    2) =       1.530472 [THz] =      51.051062 [cm-1]
+ ( -0.029104  -0.070264     0.455104  -0.188509     0.036310  -0.015040   )
+ (  0.029104   0.070264     0.455104  -0.188509     0.036310  -0.015040   )
+ ( -0.000000   0.075996     0.492630   0.000002    -0.039452   0.000000   )
+ (  0.000000  -0.075996     0.492630   0.000002    -0.039452   0.000000   )
+     freq (    3) =       3.091097 [THz] =     103.107898 [cm-1]
+ ( -0.190565  -0.460064    -0.036652   0.015182     0.019702  -0.008161   )
+ ( -0.190565  -0.460064     0.036652  -0.015182    -0.019702   0.008161   )
+ ( -0.000000  -0.497963     0.039690  -0.000000     0.021324  -0.000000   )
+ ( -0.000000  -0.497963    -0.039690   0.000000    -0.021324   0.000000   )
+     freq (    4) =       4.226593 [THz] =     140.983964 [cm-1]
+ ( -0.004723  -0.011402    -0.038545   0.015966     0.460161  -0.190605   )
+ (  0.004723   0.011402    -0.038545   0.015966     0.460161  -0.190605   )
+ ( -0.000000   0.012330    -0.041719   0.000000    -0.498133   0.000000   )
+ (  0.000000  -0.012330    -0.041719   0.000000    -0.498133   0.000000   )
+     freq (    5) =       6.459279 [THz] =     215.458362 [cm-1]
+ ( -0.031789  -0.076747     0.455494  -0.188669     0.000710  -0.000294   )
+ ( -0.031789  -0.076747    -0.455494   0.188669    -0.000710   0.000294   )
+ ( -0.000001   0.083094     0.493075   0.000003    -0.000754   0.000000   )
+ ( -0.000001   0.083094    -0.493075  -0.000003     0.000754   0.000000   )
+     freq (    6) =       6.515689 [THz] =     217.340003 [cm-1]
+ (  0.186483   0.450208     0.049596  -0.020543    -0.090825   0.037621   )
+ ( -0.186483  -0.450208     0.049596  -0.020543    -0.090825   0.037621   )
+ (  0.000000   0.487285    -0.053651   0.000000    -0.098312   0.000000   )
+ ( -0.000000  -0.487285    -0.053651   0.000000    -0.098312   0.000000   )
+     freq (    7) =      10.224493 [THz] =     341.052388 [cm-1]
+ ( -0.013836  -0.033404     0.194744  -0.080666    -0.417569   0.172963   )
+ ( -0.013836  -0.033404    -0.194744   0.080666     0.417569  -0.172963   )
+ (  0.000000  -0.036144    -0.210754  -0.000000    -0.451948   0.000000   )
+ (  0.000000  -0.036144     0.210754   0.000000     0.451948   0.000000   )
+     freq (    8) =      12.307481 [THz] =     410.533392 [cm-1]
+ ( -0.169115  -0.408280    -0.069084   0.028616     0.204753  -0.084812   )
+ ( -0.169115  -0.408280     0.069084  -0.028616    -0.204753   0.084812   )
+ ( -0.000000   0.441918    -0.074841  -0.000000    -0.221600   0.000000   )
+ ( -0.000000   0.441918     0.074841   0.000000     0.221600   0.000000   )
+     freq (    9) =      12.670475 [THz] =     422.641555 [cm-1]
+ ( -0.189057  -0.456423    -0.069016   0.028587    -0.017090   0.007079   )
+ (  0.189057   0.456423    -0.069016   0.028587    -0.017090   0.007079   )
+ (  0.000000   0.494037    -0.074827  -0.000000     0.018496  -0.000000   )
+ ( -0.000000  -0.494037    -0.074827  -0.000000     0.018496   0.000000   )
+     freq (   10) =      12.786445 [THz] =     426.509895 [cm-1]
+ ( -0.083671  -0.201999    -0.033424   0.013845    -0.414086   0.171520   )
+ ( -0.083671  -0.201999     0.033424  -0.013845     0.414086  -0.171520   )
+ (  0.000000   0.218647    -0.036125  -0.000000     0.448207   0.000000   )
+ (  0.000000   0.218647     0.036125   0.000000    -0.448207   0.000000   )
+     freq (   11) =      13.110987 [THz] =     437.335460 [cm-1]
+ (  0.020633   0.049812    -0.459246   0.190227    -0.003518   0.001457   )
+ ( -0.020633  -0.049812    -0.459246   0.190227    -0.003518   0.001457   )
+ (  0.000000   0.054034     0.497043  -0.000001    -0.003801  -0.000000   )
+ ( -0.000000  -0.054034     0.497043  -0.000001    -0.003801   0.000000   )
+     freq (   12) =      13.142638 [THz] =     438.391199 [cm-1]
+ (  0.010280   0.024818    -0.417306   0.172854    -0.196553   0.081415   )
+ (  0.010280   0.024818     0.417306  -0.172854     0.196553  -0.081415   )
+ (  0.000000   0.026896     0.451640  -0.000000    -0.212819  -0.000000   )
+ (  0.000000   0.026896    -0.451640   0.000000     0.212819   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1500      0.0000      0.0000
  **************************************************************************
-     freq (    1) =       0.945022 [THz] =      31.522553 [cm-1]
- (  0.049733   0.097606     0.009289  -0.004733     0.434631  -0.221456   )
- ( -0.049733  -0.097606     0.009289  -0.004733     0.434631  -0.221456   )
- ( -0.000000   0.109588    -0.010212   0.000000     0.487679  -0.000000   )
- (  0.000000  -0.109588    -0.010212   0.000000     0.487679   0.000000   )
-     freq (    2) =       1.816239 [THz] =      60.583202 [cm-1]
- ( -0.041551  -0.081549     0.434908  -0.221596     0.051688  -0.026336   )
- (  0.041551   0.081549     0.434908  -0.221596     0.051688  -0.026336   )
- ( -0.000000   0.091461     0.488111   0.000001    -0.058232   0.000000   )
- (  0.000000  -0.091461     0.488111   0.000001    -0.058232   0.000000   )
-     freq (    3) =       3.610315 [THz] =     120.427160 [cm-1]
- ( -0.225316  -0.442206    -0.047948   0.024431     0.025020  -0.012749   )
- ( -0.225316  -0.442206     0.047948  -0.024431    -0.025020   0.012749   )
- ( -0.000000  -0.496304     0.053813  -0.000000     0.028080   0.000000   )
- ( -0.000000  -0.496304    -0.053813   0.000000    -0.028080   0.000000   )
-     freq (    4) =       4.285467 [THz] =     142.947789 [cm-1]
- ( -0.005211  -0.010227    -0.054554   0.027797     0.441994  -0.225207   )
- (  0.005211   0.010227    -0.054554   0.027797     0.441994  -0.225207   )
- ( -0.000000   0.011446    -0.061216   0.000000    -0.496149   0.000000   )
- (  0.000000  -0.011446    -0.061216   0.000000    -0.496149   0.000000   )
-     freq (    5) =       6.374357 [THz] =     212.625650 [cm-1]
- ( -0.044779  -0.087883     0.436732  -0.222527    -0.003417   0.001741   )
- ( -0.044779  -0.087883    -0.436732   0.222527     0.003417  -0.001741   )
- (  0.000000   0.098632     0.490164  -0.000000     0.003826  -0.000000   )
- (  0.000000   0.098632    -0.490164   0.000000    -0.003826   0.000000   )
-     freq (    6) =       6.800230 [THz] =     226.831263 [cm-1]
- ( -0.219052  -0.429913    -0.063745   0.032480     0.097917  -0.049891   )
- (  0.219052   0.429913    -0.063745   0.032480     0.097917  -0.049891   )
- ( -0.000000  -0.482492     0.071530  -0.000000     0.109910  -0.000000   )
- (  0.000000   0.482492     0.071530  -0.000000     0.109910   0.000000   )
-     freq (    7) =      10.185890 [THz] =     339.764702 [cm-1]
- ( -0.022377  -0.043918     0.198124  -0.100949    -0.396618   0.202087   )
- ( -0.022377  -0.043918    -0.198124   0.100949     0.396618  -0.202087   )
- (  0.000000  -0.049299    -0.222363  -0.000000    -0.445091   0.000000   )
- (  0.000000  -0.049299     0.222363   0.000000     0.445091   0.000000   )
-     freq (    8) =      12.252428 [THz] =     408.697002 [cm-1]
- ( -0.193490  -0.379746    -0.074668   0.038045     0.220657  -0.112430   )
- ( -0.193490  -0.379746     0.074668  -0.038045    -0.220657   0.112430   )
- ( -0.000000   0.426190    -0.083850  -0.000000    -0.247656   0.000000   )
- ( -0.000000   0.426190     0.083850   0.000000     0.247656   0.000000   )
-     freq (    9) =      12.670839 [THz] =     422.653685 [cm-1]
- (  0.223102   0.437862     0.079654  -0.040586     0.019952  -0.010166   )
- ( -0.223102  -0.437862     0.079654  -0.040586     0.019952  -0.010166   )
- ( -0.000000  -0.491424     0.089497   0.000000    -0.022392   0.000000   )
- (  0.000000   0.491424     0.089497   0.000000    -0.022392   0.000000   )
-     freq (   10) =      12.787865 [THz] =     426.557265 [cm-1]
- (  0.109926   0.215742     0.046475  -0.023680     0.387004  -0.197189   )
- (  0.109926   0.215742    -0.046475   0.023680    -0.387004   0.197189   )
- ( -0.000000  -0.242139     0.052077   0.000000    -0.434340   0.000000   )
- ( -0.000000  -0.242139    -0.052077  -0.000000     0.434340   0.000000   )
-     freq (   11) =      12.898963 [THz] =     430.263089 [cm-1]
- ( -0.032688  -0.064154     0.440829  -0.224615     0.005101  -0.002599   )
- (  0.032688   0.064154     0.440829  -0.224615     0.005101  -0.002599   )
- ( -0.000000  -0.072099    -0.494742   0.000001     0.005713  -0.000000   )
- (  0.000000   0.072099    -0.494742   0.000001     0.005713   0.000000   )
-     freq (   12) =      13.002363 [THz] =     433.712150 [cm-1]
- (  0.016080   0.031560    -0.396136   0.201841    -0.201349   0.102593   )
- (  0.016080   0.031560     0.396136  -0.201841     0.201349  -0.102593   )
- (  0.000000   0.035415     0.444584  -0.000000    -0.226066   0.000000   )
- (  0.000000   0.035415    -0.444584   0.000000     0.226066   0.000000   )
+     freq (    1) =       0.941645 [THz] =      31.409884 [cm-1]
+ (  0.049807   0.097752     0.009293  -0.004735     0.434582  -0.221430   )
+ ( -0.049807  -0.097752     0.009293  -0.004735     0.434582  -0.221430   )
+ ( -0.000000   0.109745    -0.010241   0.000000     0.487661   0.000000   )
+ (  0.000000  -0.109745    -0.010241   0.000000     0.487661   0.000000   )
+     freq (    2) =       1.820732 [THz] =      60.733069 [cm-1]
+ ( -0.041556  -0.081558     0.434888  -0.221585     0.051740  -0.026363   )
+ (  0.041556   0.081558     0.434888  -0.221585     0.051740  -0.026363   )
+ ( -0.000000   0.091461     0.488122   0.000001    -0.058257   0.000000   )
+ (  0.000000  -0.091461     0.488122   0.000001    -0.058257   0.000000   )
+     freq (    3) =       3.611215 [THz] =     120.457151 [cm-1]
+ ( -0.225318  -0.442211    -0.047940   0.024427     0.025021  -0.012749   )
+ ( -0.225318  -0.442211     0.047940  -0.024427    -0.025021   0.012749   )
+ ( -0.000000  -0.496297     0.053829  -0.000000     0.028082  -0.000000   )
+ ( -0.000000  -0.496297    -0.053829   0.000000    -0.028082   0.000000   )
+     freq (    4) =       4.285882 [THz] =     142.961626 [cm-1]
+ ( -0.005200  -0.010205    -0.054585   0.027812     0.442004  -0.225212   )
+ (  0.005200   0.010205    -0.054585   0.027812     0.442004  -0.225212   )
+ ( -0.000000   0.011439    -0.061262   0.000000    -0.496129  -0.000000   )
+ (  0.000000  -0.011439    -0.061262   0.000000    -0.496129   0.000000   )
+     freq (    5) =       6.374552 [THz] =     212.632156 [cm-1]
+ ( -0.044770  -0.087865     0.436713  -0.222517    -0.003412   0.001739   )
+ ( -0.044770  -0.087865    -0.436713   0.222517     0.003412  -0.001739   )
+ (  0.000000   0.098646     0.490186  -0.000000     0.003844   0.000000   )
+ (  0.000000   0.098646    -0.490186   0.000000    -0.003844   0.000000   )
+     freq (    6) =       6.801335 [THz] =     226.868131 [cm-1]
+ ( -0.219036  -0.429881    -0.063761   0.032488     0.098065  -0.049967   )
+ (  0.219036   0.429881    -0.063761   0.032488     0.098065  -0.049967   )
+ ( -0.000000  -0.482453     0.071523  -0.000000     0.110067  -0.000000   )
+ (  0.000000   0.482453     0.071523  -0.000000     0.110067   0.000000   )
+     freq (    7) =      10.186076 [THz] =     339.770912 [cm-1]
+ ( -0.022385  -0.043933     0.198164  -0.100970    -0.396599   0.202077   )
+ ( -0.022385  -0.043933    -0.198164   0.100970     0.396599  -0.202077   )
+ (  0.000000  -0.049292    -0.222368  -0.000000    -0.445086   0.000000   )
+ (  0.000000  -0.049292     0.222368   0.000000     0.445086   0.000000   )
+     freq (    8) =      12.252637 [THz] =     408.703973 [cm-1]
+ ( -0.193487  -0.379741    -0.074646   0.038034     0.220683  -0.112443   )
+ ( -0.193487  -0.379741     0.074646  -0.038034    -0.220683   0.112443   )
+ ( -0.000000   0.426189    -0.083861  -0.000000    -0.247644   0.000000   )
+ ( -0.000000   0.426189     0.083861   0.000000     0.247644   0.000000   )
+     freq (    9) =      12.671058 [THz] =     422.661003 [cm-1]
+ (  0.223106   0.437871     0.079575  -0.040546     0.019944  -0.010162   )
+ ( -0.223106  -0.437871     0.079575  -0.040546     0.019944  -0.010162   )
+ ( -0.000000  -0.491413     0.089596   0.000000    -0.022386   0.000000   )
+ (  0.000000   0.491413     0.089596   0.000000    -0.022386   0.000000   )
+     freq (   10) =      12.788080 [THz] =     426.564417 [cm-1]
+ (  0.109929   0.215748     0.046472  -0.023679     0.387000  -0.197186   )
+ (  0.109929   0.215748    -0.046472   0.023679    -0.387000   0.197186   )
+ ( -0.000000  -0.242148     0.052091   0.000000    -0.434336   0.000000   )
+ ( -0.000000  -0.242148    -0.052091  -0.000000     0.434336   0.000000   )
+     freq (   11) =      12.898923 [THz] =     430.261765 [cm-1]
+ ( -0.032651  -0.064080     0.440858  -0.224629     0.005110  -0.002604   )
+ (  0.032651   0.064080     0.440858  -0.224629     0.005110  -0.002604   )
+ ( -0.000000  -0.072195    -0.494708   0.000001     0.005720   0.000000   )
+ (  0.000000   0.072195    -0.494708   0.000001     0.005720   0.000000   )
+     freq (   12) =      13.002395 [THz] =     433.713213 [cm-1]
+ (  0.016070   0.031540    -0.396142   0.201845    -0.201366   0.102601   )
+ (  0.016070   0.031540     0.396142  -0.201845     0.201366  -0.102601   )
+ (  0.000000   0.035437     0.444551  -0.000000    -0.226097   0.000000   )
+ (  0.000000   0.035437    -0.444551   0.000000     0.226097   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1750      0.0000      0.0000
  **************************************************************************
-     freq (    1) =       1.197973 [THz] =      39.960090 [cm-1]
- ( -0.062506  -0.102001    -0.012598   0.007720    -0.413794   0.253573   )
- (  0.062506   0.102001    -0.012598   0.007720    -0.413794   0.253573   )
- (  0.000000  -0.119676     0.014579  -0.000000    -0.485191   0.000000   )
- ( -0.000000   0.119676     0.014579  -0.000000    -0.485191   0.000000   )
-     freq (    2) =       2.094882 [THz] =      69.877725 [cm-1]
- ( -0.055883  -0.091193     0.410652  -0.251647     0.069204  -0.042408   )
- (  0.055883   0.091193     0.410652  -0.251647     0.069204  -0.042408   )
- ( -0.000000   0.106889     0.481628   0.000000    -0.081373   0.000000   )
- (  0.000000  -0.106889     0.481628   0.000000    -0.081373   0.000000   )
-     freq (    3) =       4.080329 [THz] =     136.105121 [cm-1]
- (  0.257911   0.420872     0.060590  -0.037130    -0.030704   0.018816   )
- (  0.257911   0.420872    -0.060590   0.037130     0.030704  -0.018816   )
- (  0.000000   0.493616    -0.071057   0.000000    -0.036010  -0.000000   )
- (  0.000000   0.493616     0.071057  -0.000000     0.036010   0.000000   )
-     freq (    4) =       4.357112 [THz] =     145.337619 [cm-1]
- (  0.004452   0.007265     0.072494  -0.044424    -0.420016   0.257386   )
- ( -0.004452  -0.007265     0.072494  -0.044424    -0.420016   0.257386   )
- (  0.000000  -0.008487     0.085009  -0.000000     0.492685  -0.000000   )
- ( -0.000000   0.008487     0.085009  -0.000000     0.492685   0.000000   )
-     freq (    5) =       6.280271 [THz] =     209.487293 [cm-1]
- ( -0.059435  -0.096989     0.415068  -0.254354    -0.007626   0.004673   )
- ( -0.059435  -0.096989    -0.415068   0.254354     0.007626  -0.004673   )
- (  0.000000   0.113747     0.486811  -0.000000     0.008936  -0.000000   )
- (  0.000000   0.113747    -0.486811   0.000000    -0.008936   0.000000   )
-     freq (    6) =       7.076893 [THz] =     236.059738 [cm-1]
- (  0.248883   0.406140     0.079302  -0.048596    -0.102535   0.062834   )
- ( -0.248883  -0.406140     0.079302  -0.048596    -0.102535   0.062834   )
- (  0.000000   0.476321    -0.092996   0.000000    -0.120275   0.000000   )
- ( -0.000000  -0.476321    -0.092996   0.000000    -0.120275   0.000000   )
-     freq (    7) =      10.152138 [THz] =     338.638868 [cm-1]
- (  0.034249   0.055889    -0.199427   0.122209     0.372648  -0.228359   )
- (  0.034249   0.055889     0.199427  -0.122209    -0.372648   0.228359   )
- ( -0.000000   0.065559     0.233896   0.000000     0.437009  -0.000000   )
- ( -0.000000   0.065559    -0.233896  -0.000000    -0.437009   0.000000   )
-     freq (    8) =      12.191764 [THz] =     406.673457 [cm-1]
- (  0.215289   0.351320     0.077866  -0.047717    -0.228602   0.140087   )
- (  0.215289   0.351320    -0.077866   0.047717     0.228602  -0.140087   )
- (  0.000000  -0.412026     0.091383   0.000000     0.268113  -0.000000   )
- (  0.000000  -0.412026    -0.091383  -0.000000    -0.268113   0.000000   )
-     freq (    9) =      12.671445 [THz] =     422.673920 [cm-1]
- ( -0.255206  -0.416458    -0.088287   0.054103    -0.022480   0.013776   )
- (  0.255206   0.416458    -0.088287   0.054103    -0.022480   0.013776   )
- (  0.000000   0.488287    -0.104388  -0.000001     0.026378  -0.000000   )
- ( -0.000000  -0.488287    -0.104388  -0.000001     0.026378   0.000000   )
-     freq (   10) =      12.697272 [THz] =     423.535394 [cm-1]
- ( -0.048786  -0.079612     0.418765  -0.256623     0.007077  -0.004337   )
- (  0.048786   0.079612     0.418765  -0.256623     0.007077  -0.004337   )
- ( -0.000001  -0.094206    -0.490969   0.000002     0.008247  -0.000000   )
- (  0.000001   0.094206    -0.490969   0.000002     0.008247   0.000000   )
-     freq (   11) =      12.789019 [THz] =     426.595753 [cm-1]
- ( -0.135533  -0.221169    -0.058381   0.035776    -0.359802   0.220487   )
- ( -0.135533  -0.221169     0.058381  -0.035776     0.359802  -0.220487   )
- (  0.000000   0.259415    -0.068253  -0.000000     0.421901  -0.000000   )
- (  0.000000   0.259415     0.068253   0.000000    -0.421901   0.000000   )
-     freq (   12) =      12.863374 [THz] =     429.075981 [cm-1]
- ( -0.023672  -0.038629     0.371890  -0.227895     0.204729  -0.125458   )
- ( -0.023672  -0.038629    -0.371890   0.227895    -0.204729   0.125458   )
- ( -0.000000  -0.045225    -0.436175   0.000000     0.240335  -0.000000   )
- ( -0.000000  -0.045225     0.436175  -0.000000    -0.240335   0.000000   )
+     freq (    1) =       1.197851 [THz] =      39.956011 [cm-1]
+ ( -0.062530  -0.102040    -0.012611   0.007728    -0.413770   0.253558   )
+ (  0.062530   0.102040    -0.012611   0.007728    -0.413770   0.253558   )
+ (  0.000000  -0.119722     0.014576  -0.000000    -0.485197  -0.000000   )
+ ( -0.000000   0.119722     0.014576  -0.000000    -0.485197   0.000000   )
+     freq (    2) =       2.097779 [THz] =      69.974359 [cm-1]
+ ( -0.055890  -0.091205     0.410631  -0.251635     0.069221  -0.042418   )
+ (  0.055890   0.091205     0.410631  -0.251635     0.069221  -0.042418   )
+ ( -0.000000   0.106880     0.481643   0.000000    -0.081398  -0.000000   )
+ (  0.000000  -0.106880     0.481643   0.000000    -0.081398   0.000000   )
+     freq (    3) =       4.081154 [THz] =     136.132634 [cm-1]
+ (  0.257915   0.420878     0.060578  -0.037122    -0.030706   0.018817   )
+ (  0.257915   0.420878    -0.060578   0.037122     0.030706  -0.018817   )
+ (  0.000000   0.493606    -0.071083   0.000000    -0.036013   0.000000   )
+ (  0.000000   0.493606     0.071083  -0.000000     0.036013   0.000000   )
+     freq (    4) =       4.357489 [THz] =     145.350178 [cm-1]
+ (  0.004436   0.007238     0.072503  -0.044430    -0.420028   0.257393   )
+ ( -0.004436  -0.007238     0.072503  -0.044430    -0.420028   0.257393   )
+ (  0.000000  -0.008477     0.085036  -0.000000     0.492666  -0.000000   )
+ ( -0.000000   0.008477     0.085036  -0.000000     0.492666   0.000000   )
+     freq (    5) =       6.280575 [THz] =     209.497448 [cm-1]
+ ( -0.059421  -0.096966     0.415050  -0.254343    -0.007624   0.004672   )
+ ( -0.059421  -0.096966    -0.415050   0.254343     0.007624  -0.004672   )
+ (  0.000000   0.113770     0.486832  -0.000000     0.008954  -0.000000   )
+ (  0.000000   0.113770    -0.486832   0.000000    -0.008954   0.000000   )
+     freq (    6) =       7.077667 [THz] =     236.085543 [cm-1]
+ (  0.248876   0.406128     0.079323  -0.048609    -0.102579   0.062861   )
+ ( -0.248876  -0.406128     0.079323  -0.048609    -0.102579   0.062861   )
+ (  0.000000   0.476308    -0.092990   0.000000    -0.120316  -0.000000   )
+ ( -0.000000  -0.476308    -0.092990   0.000000    -0.120316   0.000000   )
+     freq (    7) =      10.152317 [THz] =     338.644841 [cm-1]
+ (  0.034260   0.055908    -0.199468   0.122234     0.372628  -0.228347   )
+ (  0.034260   0.055908     0.199468  -0.122234    -0.372628   0.228347   )
+ ( -0.000000   0.065553     0.233904   0.000000     0.437001   0.000000   )
+ ( -0.000000   0.065553    -0.233904  -0.000000    -0.437001   0.000000   )
+     freq (    8) =      12.191966 [THz] =     406.680218 [cm-1]
+ (  0.215287   0.351317     0.077843  -0.047702    -0.228629   0.140104   )
+ (  0.215287   0.351317    -0.077843   0.047702     0.228629  -0.140104   )
+ (  0.000000  -0.412025     0.091397   0.000000     0.268095   0.000000   )
+ (  0.000000  -0.412025    -0.091397  -0.000000    -0.268095   0.000000   )
+     freq (    9) =      12.671649 [THz] =     422.680728 [cm-1]
+ ( -0.255304  -0.416618    -0.087428   0.053577    -0.022451   0.013758   )
+ (  0.255304   0.416618    -0.087428   0.053577    -0.022451   0.013758   )
+ (  0.000000   0.488095    -0.105403  -0.000001     0.026379   0.000000   )
+ ( -0.000000  -0.488095    -0.105403  -0.000001     0.026379   0.000000   )
+     freq (   10) =      12.697206 [THz] =     423.533192 [cm-1]
+ ( -0.048267  -0.078766     0.418959  -0.256742     0.007125  -0.004366   )
+ (  0.048267   0.078766     0.418959  -0.256742     0.007125  -0.004366   )
+ ( -0.000001  -0.095217    -0.490734   0.000002     0.008201  -0.000000   )
+ (  0.000001   0.095217    -0.490734   0.000002     0.008201   0.000000   )
+     freq (   11) =      12.789242 [THz] =     426.603208 [cm-1]
+ ( -0.135538  -0.221177    -0.058336   0.035749    -0.359772   0.220469   )
+ ( -0.135538  -0.221177     0.058336  -0.035749     0.359772  -0.220469   )
+ (  0.000000   0.259416    -0.068320  -0.000000     0.421927   0.000000   )
+ (  0.000000   0.259416     0.068320   0.000000    -0.421927   0.000000   )
+     freq (   12) =      12.863426 [THz] =     429.077712 [cm-1]
+ ( -0.023642  -0.038581     0.371902  -0.227902     0.204788  -0.125494   )
+ ( -0.023642  -0.038581    -0.371902   0.227902    -0.204788   0.125494   )
+ ( -0.000000  -0.045280    -0.436130   0.000000     0.240325   0.000000   )
+ ( -0.000000  -0.045280     0.436130  -0.000000    -0.240325   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2000      0.0000      0.0000
  **************************************************************************
-     freq (    1) =       1.456430 [THz] =      48.581277 [cm-1]
- (  0.075571   0.104014     0.016277  -0.011826     0.390610  -0.283795   )
- ( -0.075571  -0.104014     0.016277  -0.011826     0.390610  -0.283795   )
- ( -0.000000   0.128615    -0.019946   0.000000     0.482711  -0.000000   )
- (  0.000000  -0.128615    -0.019946   0.000000     0.482711   0.000000   )
-     freq (    2) =       2.356850 [THz] =      78.616050 [cm-1]
- ( -0.071785  -0.098803     0.382239  -0.277712     0.088023  -0.063952   )
- (  0.071785   0.098803     0.382239  -0.277712     0.088023  -0.063952   )
- ( -0.000000   0.122065     0.472480   0.000000    -0.108991   0.000000   )
- (  0.000000  -0.122065     0.472480   0.000000    -0.108991   0.000000   )
-     freq (    3) =       4.442236 [THz] =     148.177056 [cm-1]
- (  0.001762   0.002425     0.091446  -0.066439    -0.394006   0.286262   )
- ( -0.001762  -0.002425     0.091446  -0.066439    -0.394006   0.286262   )
- (  0.000000  -0.002967     0.113018  -0.000000     0.487079  -0.000000   )
- ( -0.000000   0.002967     0.113018  -0.000000     0.487079   0.000000   )
-     freq (    4) =       4.494901 [THz] =     149.933765 [cm-1]
- ( -0.287702  -0.395988    -0.074096   0.053834     0.036455  -0.026486   )
- ( -0.287702  -0.395988     0.074096  -0.053834    -0.036455   0.026486   )
- ( -0.000000  -0.489475     0.091578  -0.000000     0.045059  -0.000000   )
- ( -0.000000  -0.489475    -0.091578   0.000000    -0.045059   0.000000   )
-     freq (    5) =       6.179914 [THz] =     206.139730 [cm-1]
- (  0.075517   0.103940    -0.390748   0.283895     0.011703  -0.008503   )
- (  0.075517   0.103940     0.390748  -0.283895    -0.011703   0.008503   )
- (  0.000000  -0.128467    -0.483002   0.000000    -0.014458   0.000000   )
- (  0.000000  -0.128467     0.483002  -0.000000     0.014458   0.000000   )
-     freq (    6) =       7.328229 [THz] =     244.443406 [cm-1]
- ( -0.275219  -0.378806    -0.095602   0.069459     0.104858  -0.076184   )
- (  0.275219   0.378806    -0.095602   0.069459     0.104858  -0.076184   )
- ( -0.000000  -0.468220     0.118161  -0.000000     0.129632  -0.000000   )
- (  0.000000   0.468220     0.118161  -0.000000     0.129632   0.000000   )
-     freq (    7) =      10.127890 [THz] =     337.830032 [cm-1]
- ( -0.050019  -0.068845     0.197665  -0.143612    -0.346161   0.251500   )
- ( -0.050019  -0.068845    -0.197665   0.143612     0.346161  -0.251500   )
- (  0.000000  -0.085109    -0.244328  -0.000000    -0.427836   0.000000   )
- (  0.000000  -0.085109     0.244328   0.000000     0.427836   0.000000   )
-     freq (    8) =      12.126866 [THz] =     404.508701 [cm-1]
- ( -0.234943  -0.323371    -0.079104   0.057473     0.229785  -0.166948   )
- ( -0.234943  -0.323371     0.079104  -0.057473    -0.229785   0.166948   )
- ( -0.000000   0.399693    -0.097846  -0.000000    -0.284027   0.000000   )
- ( -0.000000   0.399693     0.097846   0.000000     0.284027   0.000000   )
-     freq (    9) =      12.518242 [THz] =     417.563607 [cm-1]
- ( -0.070158  -0.096564     0.392699  -0.285312     0.009408  -0.006836   )
- (  0.070158   0.096564     0.392699  -0.285312     0.009408  -0.006836   )
- (  0.000000  -0.119213    -0.485444   0.000000     0.011631   0.000000   )
- ( -0.000000   0.119213    -0.485444   0.000000     0.011631   0.000000   )
-     freq (   10) =      12.671763 [THz] =     422.684514 [cm-1]
- ( -0.284975  -0.392235    -0.095753   0.069568    -0.024611   0.017881   )
- (  0.284975   0.392235    -0.095753   0.069568    -0.024611   0.017881   )
- ( -0.000000   0.484879    -0.118212   0.000000     0.030416  -0.000000   )
- (  0.000000  -0.484879    -0.118212   0.000000     0.030416   0.000000   )
-     freq (   11) =      12.732143 [THz] =     424.698589 [cm-1]
- ( -0.033062  -0.045507     0.345088  -0.250721     0.206196  -0.149810   )
- ( -0.033062  -0.045507    -0.345088   0.250721    -0.206196   0.149810   )
- (  0.000000  -0.056451    -0.426481  -0.000000     0.254669  -0.000000   )
- (  0.000000  -0.056451     0.426481   0.000000    -0.254669   0.000000   )
-     freq (   12) =      12.788702 [THz] =     426.585180 [cm-1]
- (  0.159617   0.219693     0.068301  -0.049623     0.332631  -0.241671   )
- (  0.159617   0.219693    -0.068301   0.049623    -0.332631   0.241671   )
- (  0.000000  -0.271525     0.084656  -0.000000    -0.411326   0.000000   )
- (  0.000000  -0.271525    -0.084656   0.000000     0.411326   0.000000   )
+     freq (    1) =       1.458518 [THz] =      48.650919 [cm-1]
+ (  0.075547   0.103982     0.016295  -0.011839     0.390607  -0.283792   )
+ ( -0.075547  -0.103982     0.016295  -0.011839     0.390607  -0.283792   )
+ ( -0.000000   0.128584    -0.019915   0.000000     0.482734   0.000000   )
+ (  0.000000  -0.128584    -0.019915   0.000000     0.482734   0.000000   )
+     freq (    2) =       2.358187 [THz] =      78.660648 [cm-1]
+ ( -0.071793  -0.098815     0.382227  -0.277704     0.087989  -0.063927   )
+ (  0.071793   0.098815     0.382227  -0.277704     0.087989  -0.063927   )
+ ( -0.000000   0.122045     0.472507   0.000000    -0.108986  -0.000000   )
+ (  0.000000  -0.122045     0.472507   0.000000    -0.108986   0.000000   )
+     freq (    3) =       4.442630 [THz] =     148.190193 [cm-1]
+ (  0.001747   0.002405     0.091415  -0.066417    -0.394024   0.286275   )
+ ( -0.001747  -0.002405     0.091415  -0.066417    -0.394024   0.286275   )
+ (  0.000000  -0.002967     0.113001  -0.000000     0.487070   0.000000   )
+ ( -0.000000   0.002967     0.113001  -0.000000     0.487070   0.000000   )
+     freq (    4) =       4.495619 [THz] =     149.957695 [cm-1]
+ ( -0.287708  -0.395996    -0.074076   0.053819     0.036456  -0.026487   )
+ ( -0.287708  -0.395996     0.074076  -0.053819    -0.036456   0.026487   )
+ ( -0.000000  -0.489461     0.091617  -0.000000     0.045063   0.000000   )
+ ( -0.000000  -0.489461    -0.091617   0.000000    -0.045063   0.000000   )
+     freq (    5) =       6.180171 [THz] =     206.148322 [cm-1]
+ (  0.075492   0.103906    -0.390735   0.283886     0.011701  -0.008502   )
+ (  0.075492   0.103906     0.390735  -0.283886    -0.011701   0.008502   )
+ (  0.000000  -0.128503    -0.483020   0.000000    -0.014474   0.000000   )
+ (  0.000000  -0.128503     0.483020  -0.000000     0.014474   0.000000   )
+     freq (    6) =       7.328606 [THz] =     244.455967 [cm-1]
+ ( -0.275222  -0.378811    -0.095627   0.069477     0.104834  -0.076167   )
+ (  0.275222   0.378811    -0.095627   0.069477     0.104834  -0.076167   )
+ ( -0.000000  -0.468228     0.118155  -0.000000     0.129590   0.000000   )
+ (  0.000000   0.468228     0.118155  -0.000000     0.129590   0.000000   )
+     freq (    7) =      10.128060 [THz] =     337.835718 [cm-1]
+ ( -0.050034  -0.068866     0.197702  -0.143639    -0.346140   0.251486   )
+ ( -0.050034  -0.068866    -0.197702   0.143639     0.346140  -0.251486   )
+ (  0.000000  -0.085102    -0.244336  -0.000000    -0.427826  -0.000000   )
+ (  0.000000  -0.085102     0.244336   0.000000     0.427826   0.000000   )
+     freq (    8) =      12.127067 [THz] =     404.515428 [cm-1]
+ ( -0.234941  -0.323369    -0.079080   0.057455     0.229812  -0.166968   )
+ ( -0.234941  -0.323369     0.079080  -0.057455    -0.229812   0.166968   )
+ ( -0.000000   0.399692    -0.097862  -0.000000    -0.284003  -0.000000   )
+ ( -0.000000   0.399692     0.097862   0.000000     0.284003   0.000000   )
+     freq (    9) =      12.518157 [THz] =     417.560762 [cm-1]
+ ( -0.070276  -0.096727     0.392674  -0.285294     0.009395  -0.006826   )
+ (  0.070276   0.096727     0.392674  -0.285294     0.009395  -0.006826   )
+ (  0.000000  -0.119035    -0.485469   0.000000     0.011645   0.000000   )
+ ( -0.000000   0.119035    -0.485469   0.000000     0.011645   0.000000   )
+     freq (   10) =      12.671953 [THz] =     422.690838 [cm-1]
+ ( -0.284948  -0.392197    -0.095904   0.069678    -0.024598   0.017872   )
+ (  0.284948   0.392197    -0.095904   0.069678    -0.024598   0.017872   )
+ ( -0.000000   0.484928    -0.118029   0.000000     0.030393   0.000000   )
+ (  0.000000  -0.484928    -0.118029   0.000000     0.030393   0.000000   )
+     freq (   11) =      12.732196 [THz] =     424.700360 [cm-1]
+ ( -0.033093  -0.045548     0.345072  -0.250709     0.206108  -0.149746   )
+ ( -0.033093  -0.045548    -0.345072   0.250709    -0.206108   0.149746   )
+ (  0.000000  -0.056397    -0.426467  -0.000000     0.254835   0.000000   )
+ (  0.000000  -0.056397     0.426467   0.000000    -0.254835   0.000000   )
+     freq (   12) =      12.788923 [THz] =     426.592548 [cm-1]
+ (  0.159608   0.219682     0.068402  -0.049697     0.332687  -0.241711   )
+ (  0.159608   0.219682    -0.068402   0.049697    -0.332687   0.241711   )
+ (  0.000000  -0.271547     0.084541  -0.000000    -0.411250  -0.000000   )
+ (  0.000000  -0.271547    -0.084541   0.000000     0.411250   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2250      0.0000      0.0000
  **************************************************************************
-     freq (    1) =       1.714653 [THz] =      57.194653 [cm-1]
- ( -0.088772  -0.103939    -0.020149   0.017208    -0.365199   0.311909   )
- (  0.088772   0.103939    -0.020149   0.017208    -0.365199   0.311909   )
- (  0.000000  -0.136733     0.026349  -0.000000    -0.480173   0.000000   )
- ( -0.000000   0.136733     0.026349  -0.000000    -0.480173   0.000000   )
-     freq (    2) =       2.599175 [THz] =      86.699131 [cm-1]
- ( -0.088792  -0.103963     0.349698  -0.298670     0.106986  -0.091374   )
- (  0.088792   0.103963     0.349698  -0.298670     0.106986  -0.091374   )
- ( -0.000000   0.136662     0.459893   0.000000    -0.140861   0.000000   )
- (  0.000000  -0.136662     0.459893   0.000000    -0.140861   0.000000   )
-     freq (    3) =       4.542466 [THz] =     151.520371 [cm-1]
- ( -0.003585  -0.004197     0.110143  -0.094071    -0.363861   0.310767   )
- (  0.003585   0.004197     0.110143  -0.094071    -0.363861   0.310767   )
- (  0.000000   0.005546     0.144832  -0.000000     0.478551  -0.000000   )
- ( -0.000000  -0.005546     0.144832  -0.000000     0.478551   0.000000   )
-     freq (    4) =       4.850325 [THz] =     161.789412 [cm-1]
- ( -0.313947  -0.367584    -0.087671   0.074878     0.041819  -0.035717   )
- ( -0.313947  -0.367584     0.087671  -0.074878    -0.041819   0.035717   )
- ( -0.000000  -0.483413     0.115280  -0.000000     0.054993  -0.000000   )
- ( -0.000000  -0.483413    -0.115280   0.000000    -0.054993   0.000000   )
-     freq (    5) =       6.076471 [THz] =     202.689265 [cm-1]
- (  0.092790   0.108643    -0.364020   0.310902     0.015444  -0.013190   )
- (  0.092790   0.108643     0.364020  -0.310902    -0.015444   0.013190   )
- (  0.000000  -0.142860    -0.478730  -0.000000    -0.020302   0.000000   )
- (  0.000000  -0.142860     0.478730   0.000000     0.020302   0.000000   )
-     freq (    6) =       7.540723 [THz] =     251.531431 [cm-1]
- ( -0.297151  -0.347919    -0.111563   0.095284     0.105176  -0.089829   )
- (  0.297151   0.347919    -0.111563   0.095284     0.105176  -0.089829   )
- ( -0.000000  -0.457533     0.146707  -0.000000     0.138337  -0.000000   )
- (  0.000000   0.457533     0.146707  -0.000000     0.138337   0.000000   )
-     freq (    7) =      10.117623 [THz] =     337.487580 [cm-1]
- ( -0.069998  -0.081957     0.192130  -0.164094    -0.317699   0.271341   )
- ( -0.069998  -0.081957    -0.192130   0.164094     0.317699  -0.271341   )
- (  0.000000  -0.107793    -0.252669  -0.000000    -0.417760   0.000000   )
- (  0.000000  -0.107793     0.252669   0.000000     0.417760   0.000000   )
-     freq (    8) =      12.059023 [THz] =     402.245694 [cm-1]
- ( -0.252730  -0.295909    -0.078720   0.067233     0.225381  -0.192494   )
- ( -0.252730  -0.295909     0.078720  -0.067233    -0.225381   0.192494   )
- ( -0.000000   0.389127    -0.103595  -0.000000    -0.296389   0.000000   )
- ( -0.000000   0.389127     0.103595   0.000000     0.296389   0.000000   )
-     freq (    9) =      12.370110 [THz] =     412.622456 [cm-1]
- (  0.096288   0.112739    -0.362901   0.309947    -0.012117   0.010349   )
- ( -0.096288  -0.112739    -0.362901   0.309947    -0.012117   0.010349   )
- ( -0.000000   0.148174     0.477275  -0.000000    -0.015935   0.000000   )
- (  0.000000  -0.148174     0.477275  -0.000000    -0.015935   0.000000   )
-     freq (   10) =      12.613128 [THz] =     420.728679 [cm-1]
- (  0.044481   0.052081    -0.316173   0.270037    -0.204665   0.174800   )
- (  0.044481   0.052081     0.316173  -0.270037     0.204665  -0.174800   )
- (  0.000000   0.068587     0.415753   0.000000    -0.269122   0.000000   )
- (  0.000000   0.068587    -0.415753  -0.000000     0.269122   0.000000   )
-     freq (   11) =      12.671311 [THz] =     422.669428 [cm-1]
- (  0.312320   0.365680     0.100694  -0.086001     0.026241  -0.022412   )
- ( -0.312320  -0.365680     0.100694  -0.086001     0.026241  -0.022412   )
- (  0.000000  -0.480941     0.132337  -0.000000    -0.034506  -0.000000   )
- ( -0.000000   0.480941     0.132337  -0.000000    -0.034506   0.000000   )
-     freq (   12) =      12.785723 [THz] =     426.485811 [cm-1]
- (  0.181572   0.212594     0.076394  -0.065246     0.305785  -0.261165   )
- (  0.181572   0.212594    -0.076394   0.065246    -0.305785   0.261165   )
- (  0.000000  -0.279570     0.100522  -0.000000    -0.402203   0.000000   )
- (  0.000000  -0.279570    -0.100522   0.000000     0.402203   0.000000   )
+     freq (    1) =       1.717882 [THz] =      57.302383 [cm-1]
+ ( -0.088716  -0.103873    -0.020166   0.017223    -0.365210   0.311919   )
+ (  0.088716   0.103873    -0.020166   0.017223    -0.365210   0.311919   )
+ (  0.000000  -0.136663     0.026300  -0.000000    -0.480204   0.000000   )
+ ( -0.000000   0.136663     0.026300  -0.000000    -0.480204   0.000000   )
+     freq (    2) =       2.599284 [THz] =      86.702794 [cm-1]
+ ( -0.088801  -0.103973     0.349704  -0.298675     0.106899  -0.091300   )
+ (  0.088801   0.103973     0.349704  -0.298675     0.106899  -0.091300   )
+ ( -0.000000   0.136634     0.459943   0.000000    -0.140800   0.000000   )
+ (  0.000000  -0.136634     0.459943   0.000000    -0.140800   0.000000   )
+     freq (    3) =       4.542871 [THz] =     151.533870 [cm-1]
+ ( -0.003587  -0.004199     0.110066  -0.094005    -0.363893   0.310794   )
+ (  0.003587   0.004199     0.110066  -0.094005    -0.363893   0.310794   )
+ (  0.000000   0.005521     0.144756  -0.000000     0.478563  -0.000000   )
+ ( -0.000000  -0.005521     0.144756  -0.000000     0.478563   0.000000   )
+     freq (    4) =       4.850926 [THz] =     161.809479 [cm-1]
+ ( -0.313957  -0.367596    -0.087638   0.074850     0.041819  -0.035717   )
+ ( -0.313957  -0.367596     0.087638  -0.074850    -0.041819   0.035717   )
+ ( -0.000000  -0.483393     0.115340  -0.000000     0.054999  -0.000000   )
+ ( -0.000000  -0.483393    -0.115340   0.000000    -0.054999   0.000000   )
+     freq (    5) =       6.076584 [THz] =     202.693032 [cm-1]
+ (  0.092747   0.108593    -0.364013   0.310897     0.015442  -0.013189   )
+ (  0.092747   0.108593     0.364013  -0.310897    -0.015442   0.013189   )
+ (  0.000000  -0.142914    -0.478742  -0.000000    -0.020311  -0.000000   )
+ (  0.000000  -0.142914     0.478742   0.000000     0.020311   0.000000   )
+     freq (    6) =       7.540762 [THz] =     251.532734 [cm-1]
+ ( -0.297162  -0.347932    -0.111588   0.095305     0.105122  -0.089782   )
+ (  0.297162   0.347932    -0.111588   0.095305     0.105122  -0.089782   )
+ ( -0.000000  -0.457556     0.146700   0.000000     0.138250  -0.000000   )
+ (  0.000000   0.457556     0.146700   0.000000     0.138250   0.000000   )
+     freq (    7) =      10.117788 [THz] =     337.493073 [cm-1]
+ ( -0.070017  -0.081979     0.192161  -0.164121    -0.317680   0.271325   )
+ ( -0.070017  -0.081979    -0.192161   0.164121     0.317680  -0.271325   )
+ (  0.000000  -0.107785    -0.252673  -0.000000    -0.417751   0.000000   )
+ (  0.000000  -0.107785     0.252673   0.000000     0.417751   0.000000   )
+     freq (    8) =      12.059228 [THz] =     402.252545 [cm-1]
+ ( -0.252730  -0.295909    -0.078695   0.067212     0.225409  -0.192517   )
+ ( -0.252730  -0.295909     0.078695  -0.067212    -0.225409   0.192517   )
+ ( -0.000000   0.389126    -0.103613  -0.000000    -0.296358   0.000000   )
+ ( -0.000000   0.389126     0.103613   0.000000     0.296358   0.000000   )
+     freq (    9) =      12.370024 [THz] =     412.619598 [cm-1]
+ (  0.096363   0.112826    -0.362890   0.309937    -0.012102   0.010336   )
+ ( -0.096363  -0.112826    -0.362890   0.309937    -0.012102   0.010336   )
+ ( -0.000000   0.148082     0.477283  -0.000000    -0.015937   0.000000   )
+ (  0.000000  -0.148082     0.477283  -0.000000    -0.015937   0.000000   )
+     freq (   10) =      12.613172 [THz] =     420.730119 [cm-1]
+ (  0.044486   0.052086    -0.316168   0.270033    -0.204628   0.174768   )
+ (  0.044486   0.052086     0.316168  -0.270033     0.204628  -0.174768   )
+ (  0.000000   0.068578     0.415727   0.000000    -0.269221  -0.000000   )
+ (  0.000000   0.068578    -0.415727  -0.000000     0.269221   0.000000   )
+     freq (   11) =      12.671490 [THz] =     422.675424 [cm-1]
+ (  0.312300   0.365656     0.100766  -0.086062     0.026231  -0.022403   )
+ ( -0.312300  -0.365656     0.100766  -0.086062     0.026231  -0.022403   )
+ (  0.000000  -0.480976     0.132236  -0.000000    -0.034487  -0.000000   )
+ ( -0.000000   0.480976     0.132236  -0.000000    -0.034487   0.000000   )
+     freq (   12) =      12.785931 [THz] =     426.492741 [cm-1]
+ (  0.181567   0.212588     0.076433  -0.065280     0.305808  -0.261185   )
+ (  0.181567   0.212588    -0.076433   0.065280    -0.305808   0.261185   )
+ (  0.000000  -0.279583     0.100471  -0.000000    -0.402167   0.000000   )
+ (  0.000000  -0.279583    -0.100471   0.000000     0.402167   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2500      0.0000      0.0000
  **************************************************************************
-     freq (    1) =       1.967981 [THz] =      65.644768 [cm-1]
- ( -0.101950  -0.101950    -0.023981   0.023981    -0.337713   0.337713   )
- (  0.101950   0.101950    -0.023981   0.023981    -0.337713   0.337713   )
- (  0.000000  -0.144221     0.033790  -0.000000    -0.477514   0.000000   )
- ( -0.000000   0.144221     0.033790  -0.000000    -0.477514   0.000000   )
-     freq (    2) =       2.819735 [THz] =      94.056223 [cm-1]
- (  0.106271   0.106271    -0.313346   0.313346    -0.124538   0.124538   )
- ( -0.106271  -0.106271    -0.313346   0.313346    -0.124538   0.124538   )
- (  0.000000  -0.150236    -0.443150  -0.000000     0.176266  -0.000000   )
- ( -0.000000   0.150236    -0.443150  -0.000000     0.176266   0.000000   )
-     freq (    3) =       4.659660 [THz] =     155.429530 [cm-1]
- (  0.012243   0.012243    -0.126959   0.126959     0.329737  -0.329737   )
- ( -0.012243  -0.012243    -0.126959   0.126959     0.329737  -0.329737   )
- (  0.000000  -0.017337    -0.179531  -0.000000    -0.466345   0.000000   )
- ( -0.000000   0.017337    -0.179531  -0.000000    -0.466345   0.000000   )
-     freq (    4) =       5.144714 [THz] =     171.609183 [cm-1]
- (  0.335874   0.335874     0.100252  -0.100252    -0.046232   0.046232   )
- (  0.335874   0.335874    -0.100252   0.100252     0.046232  -0.046232   )
- (  0.000000   0.475007    -0.141758  -0.000000    -0.065379   0.000000   )
- (  0.000000   0.475007     0.141758   0.000000     0.065379   0.000000   )
-     freq (    5) =       5.973522 [THz] =     199.255233 [cm-1]
- ( -0.111039  -0.111039     0.335142  -0.335142    -0.018669   0.018669   )
- ( -0.111039  -0.111039    -0.335142   0.335142     0.018669  -0.018669   )
- (  0.000000   0.157014     0.473976  -0.000000     0.026396  -0.000000   )
- (  0.000000   0.157014    -0.473976   0.000000    -0.026396   0.000000   )
-     freq (    6) =       7.703861 [THz] =     256.973147 [cm-1]
- (  0.313767   0.313767     0.125733  -0.125733    -0.103647   0.103647   )
- ( -0.313767  -0.313767     0.125733  -0.125733    -0.103647   0.103647   )
- ( -0.000000   0.443723    -0.177807  -0.000000    -0.146600   0.000000   )
- (  0.000000  -0.443723    -0.177807  -0.000000    -0.146600   0.000000   )
-     freq (    7) =      10.124924 [THz] =     337.731113 [cm-1]
- (  0.094080   0.094080    -0.182495   0.182495     0.287840  -0.287840   )
- (  0.094080   0.094080     0.182495  -0.182495    -0.287840   0.287840   )
- ( -0.000000   0.133062     0.258088  -0.000000     0.407026  -0.000000   )
- ( -0.000000   0.133062    -0.258088   0.000000    -0.407026   0.000000   )
-     freq (    8) =      11.989062 [THz] =     399.912051 [cm-1]
- (  0.268784   0.268784     0.076964  -0.076964    -0.216411   0.216411   )
- (  0.268784   0.268784    -0.076964   0.076964     0.216411  -0.216411   )
- (  0.000000  -0.380096     0.108919  -0.000000     0.306040  -0.000000   )
- (  0.000000  -0.380096    -0.108919   0.000000    -0.306040   0.000000   )
-     freq (    9) =      12.256988 [THz] =     408.849118 [cm-1]
- ( -0.127134  -0.127134     0.329563  -0.329563     0.015018  -0.015018   )
- (  0.127134   0.127134     0.329563  -0.329563     0.015018  -0.015018   )
- ( -0.000000  -0.179713    -0.466102   0.000000     0.021238  -0.000000   )
- (  0.000000   0.179713    -0.466102   0.000000     0.021238   0.000000   )
-     freq (   10) =      12.509045 [THz] =     417.256831 [cm-1]
- ( -0.057717  -0.057717     0.285752  -0.285752     0.200047  -0.200047   )
- ( -0.057717  -0.057717    -0.285752   0.285752    -0.200047   0.200047   )
- ( -0.000000  -0.081704    -0.404075   0.000000     0.282911  -0.000000   )
- ( -0.000000  -0.081704     0.404075  -0.000000    -0.282911   0.000000   )
-     freq (   11) =      12.669446 [THz] =     422.607215 [cm-1]
- ( -0.336972  -0.336972    -0.103441   0.103441    -0.027296   0.027296   )
- (  0.336972   0.336972    -0.103441   0.103441    -0.027296   0.027296   )
- ( -0.000000   0.476594    -0.146213  -0.000000     0.038598   0.000000   )
- (  0.000000  -0.476594    -0.146213  -0.000000     0.038598   0.000000   )
-     freq (   12) =      12.778825 [THz] =     426.255707 [cm-1]
- (  0.201077   0.201077     0.082143  -0.082143     0.278944  -0.278944   )
- (  0.201077   0.201077    -0.082143   0.082143    -0.278944   0.278944   )
- (  0.000000  -0.284361     0.116196   0.000000    -0.394537   0.000000   )
- (  0.000000  -0.284361    -0.116196  -0.000000     0.394537   0.000000   )
+     freq (    1) =       1.971410 [THz] =      65.759162 [cm-1]
+ (  0.101883   0.101883     0.023996  -0.023996     0.337729  -0.337729   )
+ ( -0.101883  -0.101883     0.023996  -0.023996     0.337729  -0.337729   )
+ (  0.000000   0.144145    -0.033737  -0.000000     0.477546  -0.000000   )
+ ( -0.000000  -0.144145    -0.033737  -0.000000     0.477546   0.000000   )
+     freq (    2) =       2.819107 [THz] =      94.035278 [cm-1]
+ ( -0.106282  -0.106282     0.313373  -0.313373     0.124416  -0.124416   )
+ (  0.106282   0.106282     0.313373  -0.313373     0.124416  -0.124416   )
+ (  0.000000   0.150209     0.443231  -0.000000    -0.176149   0.000000   )
+ ( -0.000000  -0.150209     0.443231  -0.000000    -0.176149   0.000000   )
+     freq (    3) =       4.660034 [THz] =     155.442018 [cm-1]
+ ( -0.012224  -0.012224     0.126850  -0.126850    -0.329785   0.329785   )
+ (  0.012224   0.012224     0.126850  -0.126850    -0.329785   0.329785   )
+ ( -0.000000   0.017277     0.179407  -0.000000     0.466387   0.000000   )
+ (  0.000000  -0.017277     0.179407  -0.000000     0.466387   0.000000   )
+     freq (    4) =       5.145213 [THz] =     171.625830 [cm-1]
+ (  0.335894   0.335894     0.100196  -0.100196    -0.046230   0.046230   )
+ (  0.335894   0.335894    -0.100196   0.100196     0.046230  -0.046230   )
+ ( -0.000000   0.474973    -0.141855  -0.000000    -0.065387  -0.000000   )
+ ( -0.000000   0.474973     0.141855   0.000000     0.065387   0.000000   )
+     freq (    5) =       5.973466 [THz] =     199.253377 [cm-1]
+ (  0.110965   0.110965    -0.335147   0.335147     0.018670  -0.018670   )
+ (  0.110965   0.110965     0.335147  -0.335147    -0.018670   0.018670   )
+ ( -0.000000  -0.157102    -0.473975   0.000000    -0.026393   0.000000   )
+ ( -0.000000  -0.157102     0.473975  -0.000000     0.026393   0.000000   )
+     freq (    6) =       7.703711 [THz] =     256.968152 [cm-1]
+ ( -0.313781  -0.313781    -0.125756   0.125756     0.103592  -0.103592   )
+ (  0.313781   0.313781    -0.125756   0.125756     0.103592  -0.103592   )
+ (  0.000000  -0.443752     0.177795   0.000000     0.146506  -0.000000   )
+ ( -0.000000   0.443752     0.177795   0.000000     0.146506   0.000000   )
+     freq (    7) =      10.125087 [THz] =     337.736542 [cm-1]
+ ( -0.094102  -0.094102     0.182519  -0.182519    -0.287825   0.287825   )
+ ( -0.094102  -0.094102    -0.182519   0.182519     0.287825  -0.287825   )
+ (  0.000000  -0.133052    -0.258088  -0.000000    -0.407020   0.000000   )
+ (  0.000000  -0.133052     0.258088   0.000000     0.407020   0.000000   )
+     freq (    8) =      11.989274 [THz] =     399.919118 [cm-1]
+ ( -0.268786  -0.268786    -0.076942   0.076942     0.216437  -0.216437   )
+ ( -0.268786  -0.268786     0.076942  -0.076942    -0.216437   0.216437   )
+ (  0.000000   0.380096    -0.108937   0.000000    -0.306003   0.000000   )
+ (  0.000000   0.380096     0.108937  -0.000000     0.306003   0.000000   )
+     freq (    9) =      12.256924 [THz] =     408.846982 [cm-1]
+ (  0.127195   0.127195    -0.329556   0.329556    -0.015000   0.015000   )
+ ( -0.127195  -0.127195    -0.329556   0.329556    -0.015000   0.015000   )
+ ( -0.000000   0.179644     0.466107   0.000000    -0.021233   0.000000   )
+ (  0.000000  -0.179644     0.466107   0.000000    -0.021233   0.000000   )
+     freq (   10) =      12.509077 [THz] =     417.257909 [cm-1]
+ (  0.057717   0.057717    -0.285750   0.285750    -0.200015   0.200015   )
+ (  0.057717   0.057717     0.285750  -0.285750     0.200015  -0.200015   )
+ ( -0.000000   0.081704     0.404051  -0.000000    -0.282996  -0.000000   )
+ ( -0.000000   0.081704    -0.404051   0.000000     0.282996   0.000000   )
+     freq (   11) =      12.669624 [THz] =     422.613176 [cm-1]
+ ( -0.336953  -0.336953    -0.103485   0.103485    -0.027293   0.027293   )
+ (  0.336953   0.336953    -0.103485   0.103485    -0.027293   0.027293   )
+ ( -0.000000   0.476627    -0.146132   0.000000     0.038588  -0.000000   )
+ (  0.000000  -0.476627    -0.146132   0.000000     0.038588   0.000000   )
+     freq (   12) =      12.779013 [THz] =     426.262003 [cm-1]
+ (  0.201072   0.201072     0.082167  -0.082167     0.278962  -0.278962   )
+ (  0.201072   0.201072    -0.082167   0.082167    -0.278962   0.278962   )
+ ( -0.000000  -0.284373     0.116151   0.000000    -0.394510   0.000000   )
+ ( -0.000000  -0.284373    -0.116151  -0.000000     0.394510   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2750      0.0000      0.0000
  **************************************************************************
-     freq (    1) =       2.212602 [THz] =      73.804454 [cm-1]
- ( -0.114920  -0.098151    -0.027514   0.032214    -0.308335   0.361014   )
- (  0.114920   0.098151    -0.027514   0.032214    -0.308335   0.361014   )
- ( -0.000000  -0.151169     0.042258   0.000000    -0.474684   0.000000   )
- (  0.000000   0.151169     0.042258   0.000000    -0.474684   0.000000   )
-     freq (    2) =       3.016943 [THz] =     100.634374 [cm-1]
- ( -0.123437  -0.105425     0.273940  -0.320743     0.138842  -0.162563   )
- (  0.123437   0.105425     0.273940  -0.320743     0.138842  -0.162563   )
- (  0.000000   0.162279     0.421821  -0.000000    -0.213911   0.000000   )
- ( -0.000000  -0.162279     0.421821  -0.000000    -0.213911   0.000000   )
-     freq (    3) =       4.795668 [THz] =     159.966281 [cm-1]
- (  0.024646   0.021049    -0.140049   0.163976     0.292210  -0.342134   )
- ( -0.024646  -0.021049    -0.140049   0.163976     0.292210  -0.342134   )
- (  0.000000  -0.032431    -0.215627  -0.000000    -0.449954   0.000000   )
- ( -0.000000   0.032431    -0.215627  -0.000000    -0.449954   0.000000   )
-     freq (    4) =       5.378113 [THz] =     179.394530 [cm-1]
- ( -0.352808  -0.301327    -0.110617   0.129516     0.049109  -0.057500   )
- ( -0.352808  -0.301327     0.110617  -0.129516    -0.049109   0.057500   )
- (  0.000000  -0.463982     0.170306   0.000000     0.075612  -0.000000   )
- (  0.000000  -0.463982    -0.170306  -0.000000    -0.075612   0.000000   )
-     freq (    5) =       5.874922 [THz] =     195.966312 [cm-1]
- ( -0.130070  -0.111091     0.304388  -0.356393    -0.021230   0.024857   )
- ( -0.130070  -0.111091    -0.304388   0.356393     0.021230  -0.024857   )
- (  0.000000   0.171036     0.468703  -0.000000     0.032683  -0.000000   )
- (  0.000000   0.171036    -0.468703   0.000000    -0.032683   0.000000   )
-     freq (    6) =       7.810484 [THz] =     260.529698 [cm-1]
- (  0.324365   0.277034     0.136480  -0.159797    -0.100362   0.117508   )
- ( -0.324365  -0.277034     0.136480  -0.159797    -0.100362   0.117508   )
- (  0.000000   0.426557    -0.210141   0.000000    -0.154556   0.000000   )
- ( -0.000000  -0.426557    -0.210141   0.000000    -0.154556   0.000000   )
-     freq (    7) =      10.152096 [THz] =     338.637472 [cm-1]
- (  0.121646   0.103896    -0.168877   0.197730     0.257173  -0.301111   )
- (  0.121646   0.103896     0.168877  -0.197730    -0.257173   0.301111   )
- ( -0.000000   0.159989     0.260033  -0.000000     0.395945  -0.000000   )
- ( -0.000000   0.159989    -0.260033   0.000000    -0.395945   0.000000   )
-     freq (    8) =      11.917273 [THz] =     397.517452 [cm-1]
- (  0.283123   0.241810     0.074012  -0.086657    -0.203710   0.238514   )
- (  0.283123   0.241810    -0.074012   0.086657     0.203710  -0.238514   )
- ( -0.000000  -0.372307     0.114038  -0.000000     0.313652  -0.000000   )
- ( -0.000000  -0.372307    -0.114038   0.000000    -0.313652   0.000000   )
-     freq (    9) =      12.179462 [THz] =     406.263111 [cm-1]
- ( -0.161695  -0.138101     0.293357  -0.343476     0.017814  -0.020857   )
- (  0.161695   0.138101     0.293357  -0.343476     0.017814  -0.020857   )
- (  0.000000  -0.212556    -0.451735  -0.000000     0.027430  -0.000000   )
- ( -0.000000   0.212556    -0.451735  -0.000000     0.027430   0.000000   )
-     freq (   10) =      12.421403 [THz] =     414.333408 [cm-1]
- (  0.072631   0.062032    -0.254358   0.297815    -0.192098   0.224918   )
- (  0.072631   0.062032     0.254358  -0.297815     0.192098  -0.224918   )
- ( -0.000000   0.095591     0.391612  -0.000000    -0.295800   0.000000   )
- ( -0.000000   0.095591    -0.391612   0.000000     0.295800   0.000000   )
-     freq (   11) =      12.665414 [THz] =     422.472725 [cm-1]
- (  0.358748   0.306400     0.103887  -0.121636     0.027698  -0.032431   )
- ( -0.358748  -0.306400     0.103887  -0.121636     0.027698  -0.032431   )
- ( -0.000000  -0.471838     0.159884  -0.000000    -0.042643   0.000000   )
- (  0.000000   0.471838     0.159884  -0.000000    -0.042643   0.000000   )
-     freq (   12) =      12.766810 [THz] =     425.854948 [cm-1]
- (  0.217910   0.186113     0.085486  -0.100091     0.251975  -0.295025   )
- (  0.217910   0.186113    -0.085486   0.100091    -0.251975   0.295025   )
- (  0.000000  -0.286567     0.131649  -0.000000    -0.388030   0.000000   )
- (  0.000000  -0.286567    -0.131649   0.000000     0.388030   0.000000   )
+     freq (    1) =       2.215531 [THz] =      73.902168 [cm-1]
+ ( -0.114862  -0.098102    -0.027524   0.032227    -0.308347   0.361028   )
+ (  0.114862   0.098102    -0.027524   0.032227    -0.308347   0.361028   )
+ ( -0.000000  -0.151111     0.042214   0.000000    -0.474711   0.000000   )
+ (  0.000000   0.151111     0.042214   0.000000    -0.474711   0.000000   )
+     freq (    2) =       3.016061 [THz] =     100.604957 [cm-1]
+ ( -0.123452  -0.105438     0.273983  -0.320793     0.138719  -0.162419   )
+ (  0.123452   0.105438     0.273983  -0.320793     0.138719  -0.162419   )
+ (  0.000000   0.162261     0.421926  -0.000000    -0.213762  -0.000000   )
+ ( -0.000000  -0.162261     0.421926  -0.000000    -0.213762   0.000000   )
+     freq (    3) =       4.795985 [THz] =     159.976835 [cm-1]
+ (  0.024605   0.021015    -0.139936   0.163844     0.292269  -0.342203   )
+ ( -0.024605  -0.021015    -0.139936   0.163844     0.292269  -0.342203   )
+ (  0.000000  -0.032342    -0.215488  -0.000000    -0.450023  -0.000000   )
+ ( -0.000000   0.032342    -0.215488  -0.000000    -0.450023   0.000000   )
+     freq (    4) =       5.378536 [THz] =     179.408642 [cm-1]
+ ( -0.352852  -0.301364    -0.110514   0.129396     0.049103  -0.057492   )
+ ( -0.352852  -0.301364     0.110514  -0.129396    -0.049103   0.057492   )
+ (  0.000000  -0.463917     0.170481   0.000000     0.075626   0.000000   )
+ (  0.000000  -0.463917    -0.170481  -0.000000    -0.075626   0.000000   )
+     freq (    5) =       5.874740 [THz] =     195.960219 [cm-1]
+ ( -0.129929  -0.110970     0.304417  -0.356426    -0.021239   0.024868   )
+ ( -0.129929  -0.110970    -0.304417   0.356426     0.021239  -0.024868   )
+ (  0.000000   0.171199     0.468668  -0.000000     0.032661  -0.000000   )
+ (  0.000000   0.171199    -0.468668   0.000000    -0.032661   0.000000   )
+     freq (    6) =       7.810326 [THz] =     260.524436 [cm-1]
+ (  0.324375   0.277043     0.136500  -0.159820    -0.100324   0.117465   )
+ ( -0.324375  -0.277043     0.136500  -0.159820    -0.100324   0.117465   )
+ (  0.000000   0.426585    -0.210123   0.000000    -0.154480  -0.000000   )
+ ( -0.000000  -0.426585    -0.210123   0.000000    -0.154480   0.000000   )
+     freq (    7) =      10.152259 [THz] =     338.642920 [cm-1]
+ (  0.121671   0.103917    -0.168895   0.197751     0.257159  -0.301095   )
+ (  0.121671   0.103917     0.168895  -0.197751    -0.257159   0.301095   )
+ ( -0.000000   0.159977     0.260030  -0.000000     0.395940   0.000000   )
+ ( -0.000000   0.159977    -0.260030   0.000000    -0.395940   0.000000   )
+     freq (    8) =      11.917492 [THz] =     397.524734 [cm-1]
+ (  0.283128   0.241814     0.073992  -0.086633    -0.203735   0.238543   )
+ (  0.283128   0.241814    -0.073992   0.086633     0.203735  -0.238543   )
+ ( -0.000000  -0.372308     0.114056  -0.000000     0.313610   0.000000   )
+ ( -0.000000  -0.372308    -0.114056   0.000000    -0.313610   0.000000   )
+     freq (    9) =      12.179437 [THz] =     406.262281 [cm-1]
+ ( -0.161751  -0.138148     0.293350  -0.343469     0.017797  -0.020837   )
+ (  0.161751   0.138148     0.293350  -0.343469     0.017797  -0.020837   )
+ (  0.000000  -0.212493    -0.451741  -0.000000     0.027423   0.000000   )
+ ( -0.000000   0.212493    -0.451741  -0.000000     0.027423   0.000000   )
+     freq (   10) =      12.421432 [THz] =     414.334370 [cm-1]
+ (  0.072629   0.062031    -0.254357   0.297814    -0.192068   0.224883   )
+ (  0.072629   0.062031     0.254357  -0.297814     0.192068  -0.224883   )
+ ( -0.000000   0.095593     0.391590  -0.000000    -0.295878   0.000000   )
+ ( -0.000000   0.095593    -0.391590   0.000000     0.295878   0.000000   )
+     freq (   11) =      12.665601 [THz] =     422.478979 [cm-1]
+ (  0.358729   0.306384     0.103917  -0.121671     0.027703  -0.032436   )
+ ( -0.358729  -0.306384     0.103917  -0.121671     0.027703  -0.032436   )
+ ( -0.000000  -0.471872     0.159809  -0.000000    -0.042644  -0.000000   )
+ (  0.000000   0.471872     0.159809  -0.000000    -0.042644   0.000000   )
+     freq (   12) =      12.766980 [THz] =     425.860626 [cm-1]
+ (  0.217904   0.186108     0.085503  -0.100111     0.251992  -0.295045   )
+ (  0.217904   0.186108    -0.085503   0.100111    -0.251992   0.295045   )
+ (  0.000000  -0.286580     0.131603  -0.000000    -0.388008  -0.000000   )
+ (  0.000000  -0.286580    -0.131603   0.000000     0.388008   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3000      0.0000      0.0000
  **************************************************************************
-     freq (    1) =       2.445302 [THz] =      81.566495 [cm-1]
- (  0.127475   0.092616     0.030478  -0.041950     0.277273  -0.381634   )
- ( -0.127475  -0.092616     0.030478  -0.041950     0.277273  -0.381634   )
- (  0.000000   0.157611    -0.051752  -0.000000     0.471635  -0.000000   )
- ( -0.000000  -0.157611    -0.051752  -0.000000     0.471635   0.000000   )
-     freq (    2) =       3.189364 [THz] =     106.385743 [cm-1]
- ( -0.139455  -0.101320     0.232771  -0.320382     0.148033  -0.203751   )
- (  0.139455   0.101320     0.232771  -0.320382     0.148033  -0.203751   )
- (  0.000000   0.172322     0.396035  -0.000000    -0.251977   0.000000   )
- ( -0.000000  -0.172322     0.396035  -0.000000    -0.251977   0.000000   )
-     freq (    3) =       4.951921 [THz] =     165.178316 [cm-1]
- ( -0.040841  -0.029673     0.147633  -0.203199    -0.252380   0.347372   )
- (  0.040841   0.029673     0.147633  -0.203199    -0.252380   0.347372   )
- ( -0.000000   0.050501     0.251150   0.000000     0.429391  -0.000000   )
- (  0.000000  -0.050501     0.251150   0.000000     0.429391   0.000000   )
-     freq (    4) =       5.552516 [THz] =     185.212011 [cm-1]
- (  0.364310   0.264687     0.117546  -0.161789    -0.049965   0.068771   )
- (  0.364310   0.264687    -0.117546   0.161789     0.049965  -0.068771   )
- ( -0.000000   0.450314    -0.199980  -0.000000    -0.085001   0.000000   )
- ( -0.000000   0.450314     0.199980   0.000000     0.085001   0.000000   )
-     freq (    5) =       5.784566 [THz] =     192.952356 [cm-1]
- (  0.149699   0.108763    -0.272053   0.374450     0.023002  -0.031659   )
- (  0.149699   0.108763     0.272053  -0.374450    -0.023002   0.031659   )
- ( -0.000000  -0.185037    -0.462855   0.000000    -0.039123   0.000000   )
- ( -0.000000  -0.185037     0.462855  -0.000000     0.039123   0.000000   )
-     freq (    6) =       7.857156 [THz] =     262.086497 [cm-1]
- ( -0.328676  -0.238797    -0.142294   0.195852     0.095402  -0.131310   )
- (  0.328676   0.238797    -0.142294   0.195852     0.095402  -0.131310   )
- ( -0.000000  -0.406256     0.242080  -0.000000     0.162332  -0.000000   )
- (  0.000000   0.406256     0.242080  -0.000000     0.162332   0.000000   )
-     freq (    7) =      10.200001 [THz] =     340.235412 [cm-1]
- ( -0.151580  -0.110130     0.151824  -0.208968    -0.226271   0.311435   )
- ( -0.151580  -0.110130    -0.151824   0.208968     0.226271  -0.311435   )
- (  0.000000  -0.187378    -0.258300   0.000000    -0.384912   0.000000   )
- (  0.000000  -0.187378     0.258300  -0.000000     0.384912   0.000000   )
-     freq (    8) =      11.843409 [THz] =     395.053607 [cm-1]
- ( -0.295696  -0.214835    -0.069972   0.096308     0.187949  -0.258690   )
- ( -0.295696  -0.214835     0.069972  -0.096308    -0.187949   0.258690   )
- (  0.000000   0.365471    -0.119122   0.000000    -0.319741   0.000000   )
- (  0.000000   0.365471     0.119122  -0.000000     0.319741   0.000000   )
-     freq (    9) =      12.135471 [THz] =     404.795757 [cm-1]
- (  0.198402   0.144147    -0.255328   0.351429    -0.020106   0.027674   )
- ( -0.198402  -0.144147    -0.255328   0.351429    -0.020106   0.027674   )
- ( -0.000000   0.245139     0.434430   0.000000    -0.034210   0.000000   )
- (  0.000000  -0.245139     0.434430   0.000000    -0.034210   0.000000   )
-     freq (   10) =      12.351055 [THz] =     411.986837 [cm-1]
- ( -0.088998  -0.064661     0.222510  -0.306259     0.180782  -0.248825   )
- ( -0.088998  -0.064661    -0.222510   0.306259    -0.180782   0.248825   )
- (  0.000000  -0.110084    -0.378514   0.000000     0.307581  -0.000000   )
- (  0.000000  -0.110084     0.378514  -0.000000    -0.307581   0.000000   )
-     freq (   11) =      12.658419 [THz] =     422.239395 [cm-1]
- (  0.377488   0.274261     0.101974  -0.140356     0.027383  -0.037689   )
- ( -0.377488  -0.274261     0.101974  -0.140356     0.027383  -0.037689   )
- ( -0.000000  -0.466665     0.173404  -0.000000    -0.046578   0.000000   )
- (  0.000000   0.466665     0.173404  -0.000000    -0.046578   0.000000   )
-     freq (   12) =      12.748669 [THz] =     425.249834 [cm-1]
- ( -0.231925  -0.168503    -0.086360   0.118864    -0.224755   0.309349   )
- ( -0.231925  -0.168503     0.086360  -0.118864     0.224755  -0.309349   )
- ( -0.000000   0.286671    -0.146942   0.000000     0.382422  -0.000000   )
- ( -0.000000   0.286671     0.146942  -0.000000    -0.382422   0.000000   )
+     freq (    1) =       2.447340 [THz] =      81.634486 [cm-1]
+ (  0.127445   0.092594     0.030483  -0.041956     0.277275  -0.381637   )
+ ( -0.127445  -0.092594     0.030483  -0.041956     0.277275  -0.381637   )
+ (  0.000000   0.157579    -0.051731  -0.000000     0.471656  -0.000000   )
+ ( -0.000000  -0.157579    -0.051731  -0.000000     0.471656   0.000000   )
+     freq (    2) =       3.188583 [THz] =     106.359695 [cm-1]
+ ( -0.139475  -0.101334     0.232814  -0.320440     0.147944  -0.203628   )
+ (  0.139475   0.101334     0.232814  -0.320440     0.147944  -0.203628   )
+ (  0.000000   0.172319     0.396144  -0.000000    -0.251830  -0.000000   )
+ ( -0.000000  -0.172319     0.396144  -0.000000    -0.251830   0.000000   )
+     freq (    3) =       4.952199 [THz] =     165.187567 [cm-1]
+ ( -0.040791  -0.029637     0.147543  -0.203076    -0.252435   0.347447   )
+ (  0.040791   0.029637     0.147543  -0.203076    -0.252435   0.347447   )
+ ( -0.000000   0.050401     0.251040   0.000000     0.429470  -0.000000   )
+ (  0.000000  -0.050401     0.251040   0.000000     0.429470   0.000000   )
+     freq (    4) =       5.552892 [THz] =     185.224530 [cm-1]
+ (  0.364435   0.264778     0.117318  -0.161474    -0.049946   0.068744   )
+ (  0.364435   0.264778    -0.117318   0.161474     0.049946  -0.068744   )
+ ( -0.000000   0.450151    -0.200387  -0.000000    -0.085037   0.000000   )
+ ( -0.000000   0.450151     0.200387   0.000000     0.085037   0.000000   )
+     freq (    5) =       5.784337 [THz] =     192.944698 [cm-1]
+ (  0.149366   0.108521    -0.272146   0.374577     0.023037  -0.031708   )
+ (  0.149366   0.108521     0.272146  -0.374577    -0.023037   0.031708   )
+ ( -0.000000  -0.185421    -0.462708   0.000000    -0.039053  -0.000000   )
+ ( -0.000000  -0.185421     0.462708  -0.000000     0.039053   0.000000   )
+     freq (    6) =       7.857140 [THz] =     262.085985 [cm-1]
+ ( -0.328677  -0.238798    -0.142313   0.195877     0.095389  -0.131291   )
+ (  0.328677   0.238798    -0.142313   0.195877     0.095389  -0.131291   )
+ ( -0.000000  -0.406276     0.242058  -0.000000     0.162288   0.000000   )
+ (  0.000000   0.406276     0.242058  -0.000000     0.162288   0.000000   )
+     freq (    7) =      10.200166 [THz] =     340.240908 [cm-1]
+ ( -0.151609  -0.110150     0.151837  -0.208986    -0.226259   0.311419   )
+ ( -0.151609  -0.110150    -0.151837   0.208986     0.226259  -0.311419   )
+ (  0.000000  -0.187363    -0.258297   0.000000    -0.384909  -0.000000   )
+ (  0.000000  -0.187363     0.258297  -0.000000     0.384909   0.000000   )
+     freq (    8) =      11.843631 [THz] =     395.061013 [cm-1]
+ ( -0.295702  -0.214840    -0.069955   0.096285     0.187972  -0.258722   )
+ ( -0.295702  -0.214840     0.069955  -0.096285    -0.187972   0.258722   )
+ (  0.000000   0.365474    -0.119137   0.000000    -0.319694  -0.000000   )
+ (  0.000000   0.365474     0.119137  -0.000000     0.319694   0.000000   )
+     freq (    9) =      12.135495 [THz] =     404.796535 [cm-1]
+ (  0.198458   0.144188    -0.255321   0.351419    -0.020094   0.027657   )
+ ( -0.198458  -0.144188    -0.255321   0.351419    -0.020094   0.027657   )
+ ( -0.000000   0.245078     0.434439   0.000000    -0.034209  -0.000000   )
+ (  0.000000  -0.245078     0.434439   0.000000    -0.034209   0.000000   )
+     freq (   10) =      12.351091 [THz] =     411.988040 [cm-1]
+ ( -0.088997  -0.064660     0.222509  -0.306257     0.180753  -0.248786   )
+ ( -0.088997  -0.064660    -0.222509   0.306257    -0.180753   0.248786   )
+ (  0.000000  -0.110086    -0.378494   0.000000     0.307657   0.000000   )
+ (  0.000000  -0.110086     0.378494  -0.000000    -0.307657   0.000000   )
+     freq (   11) =      12.658622 [THz] =     422.246166 [cm-1]
+ (  0.377466   0.274245     0.101998  -0.140388     0.027393  -0.037704   )
+ ( -0.377466  -0.274245     0.101998  -0.140388     0.027393  -0.037704   )
+ ( -0.000000  -0.466702     0.173330  -0.000000    -0.046589   0.000000   )
+ (  0.000000   0.466702     0.173330  -0.000000    -0.046589   0.000000   )
+     freq (   12) =      12.748827 [THz] =     425.255100 [cm-1]
+ ( -0.231917  -0.168498    -0.086373   0.118882    -0.224771   0.309371   )
+ ( -0.231917  -0.168498     0.086373  -0.118882     0.224771  -0.309371   )
+ ( -0.000000   0.286685    -0.146894   0.000000     0.382402  -0.000000   )
+ ( -0.000000   0.286685     0.146894  -0.000000    -0.382402   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3250      0.0000      0.0000
  **************************************************************************
-     freq (    1) =       2.663252 [THz] =      88.836521 [cm-1]
- (  0.139405   0.085427     0.032608  -0.053212     0.244753  -0.399401   )
- ( -0.139405  -0.085427     0.032608  -0.053212     0.244753  -0.399401   )
- (  0.000000   0.163550    -0.062300  -0.000000     0.468314  -0.000000   )
- ( -0.000000  -0.163550    -0.062300  -0.000000     0.468314   0.000000   )
-     freq (    2) =       3.335606 [THz] =     111.263844 [cm-1]
- ( -0.153602  -0.094127     0.191565  -0.312607     0.150607  -0.245768   )
- (  0.153602   0.094127     0.191565  -0.312607     0.150607  -0.245768   )
- (  0.000000   0.180083     0.366664  -0.000000    -0.288392   0.000000   )
- ( -0.000000  -0.180083     0.366664  -0.000000    -0.288392   0.000000   )
-     freq (    3) =       5.128815 [THz] =     171.078845 [cm-1]
- ( -0.060402  -0.037015     0.148382  -0.242137    -0.211810   0.345642   )
- (  0.060402   0.037015     0.148382  -0.242137    -0.211810   0.345642   )
- ( -0.000000   0.070862     0.283964   0.000000     0.405395  -0.000000   )
- (  0.000000  -0.070862     0.283964   0.000000     0.405395   0.000000   )
-     freq (    4) =       5.671865 [THz] =     189.193042 [cm-1]
- (  0.370335   0.226942     0.119961  -0.195758    -0.048529   0.079193   )
- (  0.370335   0.226942    -0.119961   0.195758     0.048529  -0.079193   )
- ( -0.000000   0.434236    -0.229827   0.000000    -0.092897   0.000000   )
- ( -0.000000   0.434236     0.229827  -0.000000     0.092897   0.000000   )
-     freq (    5) =       5.706039 [THz] =     190.332962 [cm-1]
- (  0.169663   0.103970    -0.238480   0.389164     0.023893  -0.038990   )
- (  0.169663   0.103970     0.238480  -0.389164    -0.023893   0.038990   )
- (  0.000000  -0.199212    -0.456312  -0.000000    -0.045670   0.000000   )
- (  0.000000  -0.199212     0.456312   0.000000     0.045670   0.000000   )
-     freq (    6) =       7.844422 [THz] =     261.661762 [cm-1]
- ( -0.327002  -0.200387    -0.142119   0.231917     0.088874  -0.145029   )
- (  0.327002   0.200387    -0.142119   0.231917     0.088874  -0.145029   )
- ( -0.000000  -0.383508     0.271994  -0.000000     0.170122  -0.000000   )
- (  0.000000   0.383508     0.271994  -0.000000     0.170122   0.000000   )
-     freq (    7) =      10.268101 [THz] =     342.506977 [cm-1]
- ( -0.182402  -0.111776     0.132221  -0.215765    -0.195649   0.319270   )
- ( -0.182402  -0.111776    -0.132221   0.215765     0.195649  -0.319270   )
- (  0.000000  -0.213941    -0.253055   0.000000    -0.374404   0.000000   )
- (  0.000000  -0.213941     0.253055  -0.000000     0.374404   0.000000   )
-     freq (    8) =      11.766755 [THz] =     392.496689 [cm-1]
- ( -0.306412  -0.187770    -0.064905   0.105916     0.169656  -0.276854   )
- ( -0.306412  -0.187770     0.064905  -0.105916    -0.169656   0.276854   )
- (  0.000000   0.359336    -0.124300   0.000000    -0.324683   0.000000   )
- (  0.000000   0.359336     0.124300  -0.000000     0.324683   0.000000   )
-     freq (    9) =      12.121161 [THz] =     404.318419 [cm-1]
- (  0.235379   0.144241    -0.216765   0.353727    -0.021488   0.035066   )
- ( -0.235379  -0.144241    -0.216765   0.353727    -0.021488   0.035066   )
- ( -0.000000   0.275949     0.414910   0.000000    -0.041132   0.000000   )
- (  0.000000  -0.275949     0.414910   0.000000    -0.041132   0.000000   )
-     freq (   10) =      12.298548 [THz] =     410.235393 [cm-1]
- (  0.106553   0.065296    -0.190704   0.311200    -0.166193   0.271202   )
- (  0.106553   0.065296     0.190704  -0.311200     0.166193  -0.271202   )
- ( -0.000000   0.125045     0.364939   0.000000    -0.318092   0.000000   )
- ( -0.000000   0.125045    -0.364939  -0.000000     0.318092   0.000000   )
-     freq (   11) =      12.647686 [THz] =     421.881381 [cm-1]
- (  0.393050   0.240861     0.097673  -0.159388     0.026306  -0.042927   )
- ( -0.393050  -0.240861     0.097673  -0.159388     0.026306  -0.042927   )
- ( -0.000000  -0.461058     0.186842  -0.000000    -0.050335   0.000000   )
- (  0.000000   0.461058     0.186842  -0.000000    -0.050335   0.000000   )
-     freq (   12) =      12.723691 [THz] =     424.416645 [cm-1]
- (  0.243005   0.148914     0.084711  -0.138237     0.197217  -0.321829   )
- (  0.243005   0.148914    -0.084711   0.138237    -0.197217   0.321829   )
- (  0.000000  -0.284999     0.162145  -0.000000    -0.377498   0.000000   )
- (  0.000000  -0.284999    -0.162145   0.000000     0.377498   0.000000   )
+     freq (    1) =       2.664322 [THz] =      88.872220 [cm-1]
+ (  0.139409   0.085430     0.032606  -0.053208     0.244743  -0.399385   )
+ ( -0.139409  -0.085430     0.032606  -0.053208     0.244743  -0.399385   )
+ (  0.000000   0.163544    -0.062308  -0.000000     0.468333  -0.000000   )
+ ( -0.000000  -0.163544    -0.062308  -0.000000     0.468333   0.000000   )
+     freq (    2) =       3.335114 [THz] =     111.247430 [cm-1]
+ ( -0.153619  -0.094138     0.191595  -0.312655     0.150566  -0.245701   )
+ (  0.153619   0.094138     0.191595  -0.312655     0.150566  -0.245701   )
+ (  0.000000   0.180094     0.366751  -0.000000    -0.288268  -0.000000   )
+ ( -0.000000  -0.180094     0.366751  -0.000000    -0.288268   0.000000   )
+     freq (    3) =       5.129108 [THz] =     171.088614 [cm-1]
+ ( -0.060361  -0.036989     0.148325  -0.242045    -0.211847   0.345703   )
+ (  0.060361   0.036989     0.148325  -0.242045    -0.211847   0.345703   )
+ ( -0.000000   0.070771     0.283908   0.000000     0.405463  -0.000000   )
+ (  0.000000  -0.070771     0.283908   0.000000     0.405463   0.000000   )
+     freq (    4) =       5.672210 [THz] =     189.204568 [cm-1]
+ (  0.371442   0.227620     0.118387  -0.193191    -0.048371   0.078934   )
+ (  0.371442   0.227620    -0.118387   0.193191     0.048371  -0.078934   )
+ ( -0.000000   0.432906    -0.232848   0.000000    -0.093199   0.000000   )
+ ( -0.000000   0.432906     0.232848  -0.000000     0.093199   0.000000   )
+     freq (    5) =       5.705848 [THz] =     190.326589 [cm-1]
+ (  0.167192   0.102455    -0.239262   0.390439     0.024207  -0.039503   )
+ (  0.167192   0.102455     0.239262  -0.390439    -0.024207   0.039503   )
+ (  0.000000  -0.202075    -0.454808  -0.000000    -0.045058   0.000000   )
+ (  0.000000  -0.202075     0.454808   0.000000     0.045058   0.000000   )
+     freq (    6) =       7.844621 [THz] =     261.668381 [cm-1]
+ ( -0.326987  -0.200378    -0.142138   0.231949     0.088880  -0.145040   )
+ (  0.326987   0.200378    -0.142138   0.231949     0.088880  -0.145040   )
+ ( -0.000000  -0.383516     0.271969  -0.000000     0.170108   0.000000   )
+ (  0.000000   0.383516     0.271969  -0.000000     0.170108   0.000000   )
+     freq (    7) =      10.268268 [THz] =     342.512553 [cm-1]
+ ( -0.182435  -0.111796     0.132230  -0.215780    -0.195638   0.319252   )
+ ( -0.182435  -0.111796    -0.132230   0.215780     0.195638  -0.319252   )
+ (  0.000000  -0.213926    -0.253054   0.000000    -0.374402  -0.000000   )
+ (  0.000000  -0.213926     0.253054  -0.000000     0.374402   0.000000   )
+     freq (    8) =      11.766976 [THz] =     392.504073 [cm-1]
+ ( -0.306420  -0.187774    -0.064893   0.105896     0.169677  -0.276887   )
+ ( -0.306420  -0.187774     0.064893  -0.105896    -0.169677   0.276887   )
+ (  0.000000   0.359341    -0.124312   0.000000    -0.324633  -0.000000   )
+ (  0.000000   0.359341     0.124312  -0.000000     0.324633   0.000000   )
+     freq (    9) =      12.121233 [THz] =     404.320823 [cm-1]
+ (  0.235443   0.144280    -0.216755   0.353712    -0.021483   0.035057   )
+ ( -0.235443  -0.144280    -0.216755   0.353712    -0.021483   0.035057   )
+ ( -0.000000   0.275887     0.414920   0.000000    -0.041142   0.000000   )
+ (  0.000000  -0.275887     0.414920   0.000000    -0.041142   0.000000   )
+     freq (   10) =      12.298599 [THz] =     410.237121 [cm-1]
+ (  0.106554   0.065296    -0.190701   0.311195    -0.166168   0.271161   )
+ (  0.106554   0.065296     0.190701  -0.311195     0.166168  -0.271161   )
+ ( -0.000000   0.125044     0.364921   0.000000    -0.318168   0.000000   )
+ ( -0.000000   0.125044    -0.364921  -0.000000     0.318168   0.000000   )
+     freq (   11) =      12.647904 [THz] =     421.888659 [cm-1]
+ (  0.393022   0.240844     0.097695  -0.159424     0.026319  -0.042948   )
+ ( -0.393022  -0.240844     0.097695  -0.159424     0.026319  -0.042948   )
+ ( -0.000000  -0.461100     0.186767  -0.000000    -0.050352  -0.000000   )
+ (  0.000000   0.461100     0.186767  -0.000000    -0.050352   0.000000   )
+     freq (   12) =      12.723845 [THz] =     424.421795 [cm-1]
+ (  0.242994   0.148907     0.084723  -0.138255     0.197233  -0.321854   )
+ (  0.242994   0.148907    -0.084723   0.138255    -0.197233   0.321854   )
+ (  0.000000  -0.285013     0.162096  -0.000000    -0.377478  -0.000000   )
+ (  0.000000  -0.285013    -0.162096   0.000000     0.377478   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3500      0.0000      0.0000
  **************************************************************************
-     freq (    1) =       2.863888 [THz] =      95.529026 [cm-1]
- (  0.150503   0.076685     0.033634  -0.066011     0.211020  -0.414150   )
- ( -0.150503  -0.076685     0.033634  -0.066011     0.211020  -0.414150   )
- (  0.000000   0.168984    -0.073961  -0.000000     0.464655  -0.000000   )
- ( -0.000000  -0.168984    -0.073961  -0.000000     0.464655   0.000000   )
-     freq (    2) =       3.454562 [THz] =     115.231799 [cm-1]
- ( -0.165425  -0.084288     0.152169  -0.298649     0.145789  -0.286129   )
- (  0.165425   0.084288     0.152169  -0.298649     0.145789  -0.286129   )
- (  0.000000   0.185576     0.335225  -0.000000    -0.321318   0.000000   )
- ( -0.000000  -0.185576     0.335225  -0.000000    -0.321318   0.000000   )
-     freq (    3) =       5.325097 [THz] =     177.626111 [cm-1]
- ( -0.082491  -0.042031     0.141772  -0.278243    -0.172223   0.338006   )
- (  0.082491   0.042031     0.141772  -0.278243    -0.172223   0.338006   )
- ( -0.000000   0.092605     0.312255   0.000000     0.379371  -0.000000   )
- (  0.000000  -0.092605     0.312255   0.000000     0.379371   0.000000   )
-     freq (    4) =       5.642266 [THz] =     188.205747 [cm-1]
- (  0.190120   0.096871    -0.203899   0.400175     0.023774  -0.046658   )
- (  0.190120   0.096871     0.203899  -0.400175    -0.023774   0.046658   )
- ( -0.000000  -0.213247    -0.449216   0.000000    -0.052387   0.000000   )
- ( -0.000000  -0.213247     0.449216  -0.000000     0.052387   0.000000   )
-     freq (    5) =       5.742010 [THz] =     191.532850 [cm-1]
- (  0.371026   0.189047     0.117385  -0.230382    -0.044844   0.088012   )
- (  0.371026   0.189047    -0.117385   0.230382     0.044844  -0.088012   )
- (  0.000000   0.416479    -0.258422  -0.000000    -0.098755   0.000000   )
- (  0.000000   0.416479     0.258422   0.000000     0.098755   0.000000   )
-     freq (    6) =       7.776690 [THz] =     259.402449 [cm-1]
- ( -0.320145  -0.163122    -0.135555   0.266042     0.080885  -0.158745   )
- (  0.320145   0.163122    -0.135555   0.266042     0.080885  -0.158745   )
- ( -0.000000  -0.359300     0.298583  -0.000000     0.178196  -0.000000   )
- (  0.000000   0.359300     0.298583  -0.000000     0.178196   0.000000   )
-     freq (    7) =      10.354614 [THz] =     345.392734 [cm-1]
- ( -0.212499  -0.108274     0.111135  -0.218115    -0.165696   0.325198   )
- ( -0.212499  -0.108274    -0.111135   0.218115     0.165696  -0.325198   )
- (  0.000000  -0.238511    -0.244796   0.000000    -0.364931   0.000000   )
- (  0.000000  -0.238511     0.244796  -0.000000     0.364931   0.000000   )
-     freq (    8) =      11.686266 [THz] =     389.811889 [cm-1]
- ( -0.315184  -0.160594    -0.058842   0.115484     0.149251  -0.292921   )
- ( -0.315184  -0.160594     0.058842  -0.115484    -0.149251   0.292921   )
- (  0.000000   0.353702    -0.129687   0.000000    -0.328736  -0.000000   )
- (  0.000000   0.353702     0.129687  -0.000000     0.328736   0.000000   )
-     freq (    9) =      12.131565 [THz] =     404.665467 [cm-1]
- (  0.270833   0.137996    -0.178935   0.351180    -0.021652   0.042495   )
- ( -0.270833  -0.137996    -0.178935   0.351180    -0.021652   0.042495   )
- ( -0.000000   0.303844     0.394196   0.000000    -0.047701   0.000000   )
- (  0.000000  -0.303844     0.394196   0.000000    -0.047701   0.000000   )
-     freq (   10) =      12.264208 [THz] =     409.089928 [cm-1]
- (  0.124994   0.063688    -0.159397   0.312835    -0.148537   0.291521   )
- (  0.124994   0.063688     0.159397  -0.312835     0.148537  -0.291521   )
- ( -0.000000   0.140358     0.351056   0.000000    -0.327199   0.000000   )
- ( -0.000000   0.140358    -0.351056  -0.000000     0.327199   0.000000   )
-     freq (   11) =      12.632504 [THz] =     421.374991 [cm-1]
- (  0.405317   0.206519     0.090965  -0.178529     0.024450  -0.047987   )
- ( -0.405317  -0.206519     0.090965  -0.178529     0.024450  -0.047987   )
- ( -0.000000  -0.454986     0.200271  -0.000000    -0.053843   0.000000   )
- (  0.000000   0.454986     0.200271  -0.000000    -0.053843   0.000000   )
-     freq (   12) =      12.691551 [THz] =     423.344588 [cm-1]
- (  0.251038   0.127910     0.080490  -0.157971     0.169361  -0.332389   )
- (  0.251038   0.127910    -0.080490   0.157971    -0.169361   0.332389   )
- (  0.000000  -0.281741     0.177312  -0.000000    -0.373098   0.000000   )
- (  0.000000  -0.281741    -0.177312   0.000000     0.373098   0.000000   )
+     freq (    1) =       2.864171 [THz] =      95.538464 [cm-1]
+ (  0.150541   0.076704     0.033626  -0.065996     0.210998  -0.414108   )
+ ( -0.150541  -0.076704     0.033626  -0.065996     0.210998  -0.414108   )
+ (  0.000000   0.168991    -0.074000  -0.000000     0.464680   0.000000   )
+ ( -0.000000  -0.168991    -0.074000  -0.000000     0.464680   0.000000   )
+     freq (    2) =       3.454422 [THz] =     115.227124 [cm-1]
+ ( -0.165432  -0.084292     0.152183  -0.298676     0.145790  -0.286129   )
+ (  0.165432   0.084292     0.152183  -0.298676     0.145790  -0.286129   )
+ (  0.000000   0.185597     0.335276  -0.000000    -0.321215  -0.000000   )
+ ( -0.000000  -0.185597     0.335276  -0.000000    -0.321215   0.000000   )
+     freq (    3) =       5.325447 [THz] =     177.637786 [cm-1]
+ ( -0.082471  -0.042021     0.141741  -0.278182    -0.172238   0.338036   )
+ (  0.082471   0.042021     0.141741  -0.278182    -0.172238   0.338036   )
+ ( -0.000000   0.092534     0.312252   0.000000     0.379418  -0.000000   )
+ (  0.000000  -0.092534     0.312252   0.000000     0.379418   0.000000   )
+     freq (    4) =       5.642169 [THz] =     188.202486 [cm-1]
+ (  0.191004   0.097321    -0.203608   0.399603     0.023660  -0.046436   )
+ (  0.191004   0.097321     0.203608  -0.399603    -0.023660   0.046436   )
+ ( -0.000000  -0.212229    -0.449867   0.000000    -0.052630   0.000000   )
+ ( -0.000000  -0.212229     0.449867  -0.000000     0.052630   0.000000   )
+     freq (    5) =       5.742335 [THz] =     191.543664 [cm-1]
+ (  0.370552   0.188806     0.117887  -0.231367    -0.044902   0.088126   )
+ (  0.370552   0.188806    -0.117887   0.231367     0.044902  -0.088126   )
+ (  0.000000   0.416992    -0.257338  -0.000000    -0.098629  -0.000000   )
+ (  0.000000   0.416992     0.257338   0.000000     0.098629   0.000000   )
+     freq (    6) =       7.777078 [THz] =     259.415384 [cm-1]
+ ( -0.320111  -0.163105    -0.135577   0.266084     0.080903  -0.158782   )
+ (  0.320111   0.163105    -0.135577   0.266084     0.080903  -0.158782   )
+ ( -0.000000  -0.359296     0.298557  -0.000000     0.178203   0.000000   )
+ (  0.000000   0.359296     0.298557  -0.000000     0.178203   0.000000   )
+     freq (    7) =      10.354785 [THz] =     345.398463 [cm-1]
+ ( -0.212539  -0.108294     0.111141  -0.218127    -0.165685   0.325175   )
+ ( -0.212539  -0.108294    -0.111141   0.218127     0.165685  -0.325175   )
+ (  0.000000  -0.238495    -0.244798   0.000000    -0.364928  -0.000000   )
+ (  0.000000  -0.238495     0.244798  -0.000000     0.364928   0.000000   )
+     freq (    8) =      11.686483 [THz] =     389.819108 [cm-1]
+ ( -0.315191  -0.160598    -0.058834   0.115468     0.149269  -0.292956   )
+ ( -0.315191  -0.160598     0.058834  -0.115468    -0.149269   0.292956   )
+ (  0.000000   0.353710    -0.129694   0.000000    -0.328685   0.000000   )
+ (  0.000000   0.353710     0.129694  -0.000000     0.328685   0.000000   )
+     freq (    9) =      12.131679 [THz] =     404.669256 [cm-1]
+ (  0.270910   0.138035    -0.178922   0.351154    -0.021653   0.042496   )
+ ( -0.270910  -0.138035    -0.178922   0.351154    -0.021653   0.042496   )
+ ( -0.000000   0.303780     0.394205   0.000000    -0.047727   0.000000   )
+ (  0.000000  -0.303780     0.394205   0.000000    -0.047727   0.000000   )
+     freq (   10) =      12.264278 [THz] =     409.092278 [cm-1]
+ (  0.124998   0.063689    -0.159392   0.312824    -0.148516   0.291479   )
+ (  0.124998   0.063689     0.159392  -0.312824     0.148516  -0.291479   )
+ ( -0.000000   0.140351     0.351040   0.000000    -0.327278   0.000000   )
+ ( -0.000000   0.140351    -0.351040  -0.000000     0.327278   0.000000   )
+     freq (   11) =      12.632729 [THz] =     421.382484 [cm-1]
+ (  0.405279   0.206500     0.090988  -0.178573     0.024462  -0.048009   )
+ ( -0.405279  -0.206500     0.090988  -0.178573     0.024462  -0.048009   )
+ ( -0.000000  -0.455036     0.200195  -0.000000    -0.053857   0.000000   )
+ (  0.000000   0.455036     0.200195  -0.000000    -0.053857   0.000000   )
+     freq (   12) =      12.691710 [THz] =     423.349883 [cm-1]
+ (  0.251023   0.127903     0.080502  -0.157994     0.169376  -0.332419   )
+ (  0.251023   0.127903    -0.080502   0.157994    -0.169376   0.332419   )
+ (  0.000000  -0.281758     0.177262  -0.000000    -0.373076   0.000000   )
+ (  0.000000  -0.281758    -0.177262   0.000000     0.373076   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3750      0.0000      0.0000
  **************************************************************************
-     freq (    1) =       3.044910 [THz] =     101.567266 [cm-1]
- (  0.160578   0.066513     0.033281  -0.080347     0.176335  -0.425710   )
- ( -0.160578  -0.066513     0.033281  -0.080347     0.176335  -0.425710   )
- (  0.000000   0.173904    -0.086816  -0.000000     0.460571   0.000000   )
- ( -0.000000  -0.173904    -0.086816  -0.000000     0.460571   0.000000   )
-     freq (    2) =       3.545758 [THz] =     118.273765 [cm-1]
- ( -0.174807  -0.072407     0.116107  -0.280307     0.133699  -0.322780   )
- (  0.174807   0.072407     0.116107  -0.280307     0.133699  -0.322780   )
- (  0.000000   0.189097     0.303466  -0.000000    -0.349621   0.000000   )
- ( -0.000000  -0.189097     0.303466  -0.000000    -0.349621   0.000000   )
-     freq (    3) =       5.537655 [THz] =     184.716281 [cm-1]
- ( -0.106081  -0.043940     0.128199  -0.309500    -0.135078   0.326108   )
- (  0.106081   0.043940     0.128199  -0.309500    -0.135078   0.326108   )
- ( -0.000000   0.114846     0.334971   0.000000     0.352992  -0.000000   )
- (  0.000000  -0.114846     0.334971   0.000000     0.352992   0.000000   )
-     freq (    4) =       5.595260 [THz] =     186.637783 [cm-1]
- (  0.210443   0.087168    -0.168818   0.407564     0.022626  -0.054624   )
- (  0.210443   0.087168     0.168818  -0.407564    -0.022626   0.054624   )
- ( -0.000000  -0.227700    -0.441211   0.000000    -0.059137   0.000000   )
- ( -0.000000  -0.227700     0.441211  -0.000000     0.059137   0.000000   )
-     freq (    5) =       5.770578 [THz] =     192.485750 [cm-1]
- ( -0.367208  -0.152103    -0.109283   0.263832     0.039180  -0.094589   )
- ( -0.367208  -0.152103     0.109283  -0.263832    -0.039180   0.094589   )
- ( -0.000000  -0.397511     0.285478   0.000000     0.102363  -0.000000   )
- ( -0.000000  -0.397511    -0.285478  -0.000000    -0.102363   0.000000   )
-     freq (    6) =       7.661505 [THz] =     255.560303 [cm-1]
- ( -0.309180  -0.128066    -0.122872   0.296640     0.071499  -0.172614   )
- (  0.309180   0.128066    -0.122872   0.296640     0.071499  -0.172614   )
- ( -0.000000  -0.334649     0.321083  -0.000000     0.186875   0.000000   )
- (  0.000000   0.334649     0.321083  -0.000000     0.186875   0.000000   )
-     freq (    7) =      10.456733 [THz] =     348.799064 [cm-1]
- (  0.240388   0.099572    -0.089645   0.216423     0.136611  -0.329809   )
- (  0.240388   0.099572     0.089645  -0.216423    -0.136611   0.329809   )
- ( -0.000000   0.260215     0.234253  -0.000000     0.356933  -0.000000   )
- ( -0.000000   0.260215    -0.234253   0.000000    -0.356933   0.000000   )
-     freq (    8) =      11.600755 [THz] =     386.959545 [cm-1]
- (  0.321938   0.133351     0.051788  -0.125027    -0.127077   0.306790   )
- (  0.321938   0.133351    -0.051788   0.125027     0.127077  -0.306790   )
- ( -0.000000  -0.348420     0.135399  -0.000000     0.332057   0.000000   )
- ( -0.000000  -0.348420    -0.135399   0.000000    -0.332057   0.000000   )
-     freq (    9) =      12.161184 [THz] =     405.653430 [cm-1]
- ( -0.303368  -0.125659     0.142846  -0.344860     0.020467  -0.049411   )
- (  0.303368   0.125659     0.142846  -0.344860     0.020467  -0.049411   )
- (  0.000000  -0.328242    -0.373336  -0.000000     0.053492  -0.000000   )
- ( -0.000000   0.328242    -0.373336  -0.000000     0.053492   0.000000   )
-     freq (   10) =      12.247999 [THz] =     408.549272 [cm-1]
- ( -0.143982  -0.059639     0.128991  -0.311412     0.128125  -0.309321   )
- ( -0.143982  -0.059639    -0.128991   0.311412    -0.128125   0.309321   )
- (  0.000000  -0.155910    -0.337025  -0.000000     0.334823  -0.000000   )
- (  0.000000  -0.155910     0.337025   0.000000    -0.334823   0.000000   )
-     freq (   11) =      12.612250 [THz] =     420.699372 [cm-1]
- (  0.414194   0.171565     0.081838  -0.197574     0.021831  -0.052704   )
- ( -0.414194  -0.171565     0.081838  -0.197574     0.021831  -0.052704   )
- ( -0.000000  -0.448417     0.213756  -0.000000    -0.057031   0.000000   )
- (  0.000000   0.448417     0.213756  -0.000000    -0.057031   0.000000   )
-     freq (   12) =      12.652376 [THz] =     422.037824 [cm-1]
- (  0.255906   0.106000     0.073647  -0.177799     0.141241  -0.340987   )
- (  0.255906   0.106000    -0.073647   0.177799    -0.141241   0.340987   )
- (  0.000000  -0.276986     0.192462  -0.000000    -0.369128   0.000000   )
- (  0.000000  -0.276986    -0.192462   0.000000     0.369128   0.000000   )
+     freq (    1) =       3.044743 [THz] =     101.561709 [cm-1]
+ (  0.160641   0.066540     0.033268  -0.080317     0.176306  -0.425640   )
+ ( -0.160641  -0.066540     0.033268  -0.080317     0.176306  -0.425640   )
+ (  0.000000   0.173910    -0.086882  -0.000000     0.460611   0.000000   )
+ ( -0.000000  -0.173910    -0.086882  -0.000000     0.460611   0.000000   )
+     freq (    2) =       3.545977 [THz] =     118.281073 [cm-1]
+ ( -0.174797  -0.072403     0.116112  -0.280319     0.133724  -0.322839   )
+ (  0.174797   0.072403     0.116112  -0.280319     0.133724  -0.322839   )
+ (  0.000000   0.189125     0.303485  -0.000000    -0.349521   0.000000   )
+ ( -0.000000  -0.189125     0.303485  -0.000000    -0.349521   0.000000   )
+     freq (    3) =       5.538047 [THz] =     184.729347 [cm-1]
+ ( -0.106085  -0.043942     0.128180  -0.309453    -0.135078   0.326106   )
+ (  0.106085   0.043942     0.128180  -0.309453    -0.135078   0.326106   )
+ ( -0.000000   0.114795     0.335004   0.000000     0.353025   0.000000   )
+ (  0.000000  -0.114795     0.335004   0.000000     0.353025   0.000000   )
+     freq (    4) =       5.595276 [THz] =     186.638304 [cm-1]
+ (  0.210976   0.087389    -0.168650   0.407159     0.022565  -0.054476   )
+ (  0.210976   0.087389     0.168650  -0.407159    -0.022565   0.054476   )
+ ( -0.000000  -0.227101    -0.441660   0.000000    -0.059294  -0.000000   )
+ ( -0.000000  -0.227101     0.441660  -0.000000     0.059294   0.000000   )
+     freq (    5) =       5.770870 [THz] =     192.495510 [cm-1]
+ ( -0.366878  -0.151966    -0.109542   0.264458     0.039214  -0.094672   )
+ ( -0.366878  -0.151966     0.109542  -0.264458    -0.039214   0.094672   )
+ ( -0.000000  -0.397846     0.284828   0.000000     0.102277   0.000000   )
+ ( -0.000000  -0.397846    -0.284828  -0.000000    -0.102277   0.000000   )
+     freq (    6) =       7.661982 [THz] =     255.576196 [cm-1]
+ ( -0.309126  -0.128044    -0.122895   0.296696     0.071522  -0.172669   )
+ (  0.309126   0.128044    -0.122895   0.296696     0.071522  -0.172669   )
+ ( -0.000000  -0.334637     0.321053  -0.000000     0.186888   0.000000   )
+ (  0.000000   0.334637     0.321053  -0.000000     0.186888   0.000000   )
+     freq (    7) =      10.456912 [THz] =     348.805049 [cm-1]
+ (  0.240435   0.099592    -0.089649   0.216432     0.136599  -0.329779   )
+ (  0.240435   0.099592     0.089649  -0.216432    -0.136599   0.329779   )
+ ( -0.000000   0.260199     0.234259  -0.000000     0.356929   0.000000   )
+ ( -0.000000   0.260199    -0.234259   0.000000    -0.356929   0.000000   )
+     freq (    8) =      11.600964 [THz] =     386.966507 [cm-1]
+ (  0.321941   0.133352     0.051784  -0.125017    -0.127092   0.306828   )
+ (  0.321941   0.133352    -0.051784   0.125017     0.127092  -0.306828   )
+ ( -0.000000  -0.348431     0.135400  -0.000000     0.332004  -0.000000   )
+ ( -0.000000  -0.348431    -0.135400   0.000000    -0.332004   0.000000   )
+     freq (    9) =      12.161324 [THz] =     405.658113 [cm-1]
+ ( -0.303463  -0.125698     0.142828  -0.344818     0.020471  -0.049420   )
+ (  0.303463   0.125698     0.142828  -0.344818     0.020471  -0.049420   )
+ (  0.000000  -0.328172    -0.373347  -0.000000     0.053531  -0.000000   )
+ ( -0.000000   0.328172    -0.373347  -0.000000     0.053531   0.000000   )
+     freq (   10) =      12.248085 [THz] =     408.552153 [cm-1]
+ ( -0.143990  -0.059642     0.128983  -0.311393     0.128107  -0.309278   )
+ ( -0.143990  -0.059642    -0.128983   0.311393    -0.128107   0.309278   )
+ (  0.000000  -0.155895    -0.337012  -0.000000     0.334907  -0.000000   )
+ (  0.000000  -0.155895     0.337012   0.000000    -0.334907   0.000000   )
+     freq (   11) =      12.612466 [THz] =     420.706572 [cm-1]
+ (  0.414143   0.171544     0.081861  -0.197631     0.021838  -0.052722   )
+ ( -0.414143  -0.171544     0.081861  -0.197631     0.021838  -0.052722   )
+ ( -0.000000  -0.448476     0.213677  -0.000000    -0.057036  -0.000000   )
+ (  0.000000   0.448476     0.213677  -0.000000    -0.057036   0.000000   )
+     freq (   12) =      12.652542 [THz] =     422.043381 [cm-1]
+ (  0.255886   0.105992     0.073659  -0.177829     0.141256  -0.341021   )
+ (  0.255886   0.105992    -0.073659   0.177829    -0.141256   0.341021   )
+ (  0.000000  -0.277006     0.192410  -0.000000    -0.369102  -0.000000   )
+ (  0.000000  -0.277006    -0.192410   0.000000     0.369102   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4000      0.0000      0.0000
  **************************************************************************
-     freq (    1) =       3.204368 [THz] =     106.886200 [cm-1]
- (  0.169448   0.055057     0.031252  -0.096184     0.140986  -0.433912   )
- ( -0.169448  -0.055057     0.031252  -0.096184     0.140986  -0.433912   )
- (  0.000000   0.178299    -0.100951  -0.000000     0.455950   0.000000   )
- ( -0.000000  -0.178299    -0.100951  -0.000000     0.455950   0.000000   )
-     freq (    2) =       3.609444 [THz] =     120.398094 [cm-1]
- ( -0.181867  -0.059092     0.084287  -0.259410     0.115175  -0.354473   )
- (  0.181867   0.059092     0.084287  -0.259410     0.115175  -0.354473   )
- (  0.000000   0.191080     0.272851  -0.000000    -0.373040   0.000000   )
- ( -0.000000  -0.191080     0.272851  -0.000000    -0.373040   0.000000   )
-     freq (    3) =       5.566016 [THz] =     185.662301 [cm-1]
- ( -0.230601  -0.074927     0.133577  -0.411110    -0.020368   0.062687   )
- ( -0.230601  -0.074927    -0.133577   0.411110     0.020368  -0.062687   )
- (  0.000000   0.242409     0.432322  -0.000000     0.065921   0.000000   )
- (  0.000000   0.242409    -0.432322   0.000000    -0.065921   0.000000   )
-     freq (    4) =       5.761971 [THz] =     192.198659 [cm-1]
- ( -0.130219  -0.042311     0.108763  -0.334739    -0.101260   0.311648   )
- (  0.130219   0.042311     0.108763  -0.334739    -0.101260   0.311648   )
- ( -0.000000   0.136948     0.351931  -0.000000     0.327697  -0.000000   )
- (  0.000000  -0.136948     0.351931  -0.000000     0.327697   0.000000   )
-     freq (    5) =       5.766584 [THz] =     192.352535 [cm-1]
- ( -0.359592  -0.116839    -0.095893   0.295128     0.032046  -0.098627   )
- ( -0.359592  -0.116839     0.095893  -0.295128    -0.032046   0.098627   )
- ( -0.000000  -0.378137     0.310246   0.000000     0.103686  -0.000000   )
- ( -0.000000  -0.378137    -0.310246  -0.000000    -0.103686   0.000000   )
-     freq (    6) =       7.508268 [THz] =     250.448861 [cm-1]
- ( -0.295163  -0.095904    -0.104835   0.322648     0.060696  -0.186802   )
- (  0.295163   0.095904    -0.104835   0.322648     0.060696  -0.186802   )
- ( -0.000000  -0.310348     0.339261  -0.000000     0.196459   0.000000   )
- (  0.000000   0.310348     0.339261  -0.000000     0.196459   0.000000   )
-     freq (    7) =      10.570910 [THz] =     352.607594 [cm-1]
- (  0.264924   0.086079    -0.068686   0.211394     0.108382  -0.333566   )
- (  0.264924   0.086079     0.068686  -0.211394    -0.108382   0.333566   )
- ( -0.000000   0.278585     0.222268  -0.000000     0.350678  -0.000000   )
- ( -0.000000   0.278585    -0.222268   0.000000    -0.350678   0.000000   )
-     freq (    8) =      11.509094 [THz] =     383.902054 [cm-1]
- (  0.326613   0.106123     0.043730  -0.134586    -0.103437   0.318345   )
- (  0.326613   0.106123    -0.043730   0.134586     0.103437  -0.318345   )
- ( -0.000000  -0.343374     0.141576  -0.000000     0.334729   0.000000   )
- ( -0.000000  -0.343374    -0.141576   0.000000    -0.334729   0.000000   )
-     freq (    9) =      12.204489 [THz] =     407.097922 [cm-1]
- (  0.332130   0.107916    -0.109111   0.335808    -0.017988   0.055362   )
- ( -0.332130  -0.107916    -0.109111   0.335808    -0.017988   0.055362   )
- (  0.000000   0.349106     0.353155   0.000000    -0.058223   0.000000   )
- ( -0.000000  -0.349106     0.353155   0.000000    -0.058223   0.000000   )
-     freq (   10) =      12.249300 [THz] =     408.592653 [cm-1]
- ( -0.163118  -0.053000     0.099815  -0.307198     0.105360  -0.324264   )
- ( -0.163118  -0.053000    -0.099815   0.307198    -0.105360   0.324264   )
- (  0.000000  -0.171564    -0.322969  -0.000000     0.340967  -0.000000   )
- (  0.000000  -0.171564     0.322969   0.000000    -0.340967   0.000000   )
-     freq (   11) =      12.586394 [THz] =     419.836920 [cm-1]
- ( -0.419616  -0.136341    -0.070284   0.216311    -0.018494   0.056917   )
- (  0.419616   0.136341    -0.070284   0.216311    -0.018494   0.056917   )
- (  0.000000   0.441308    -0.227353   0.000000     0.059832  -0.000000   )
- ( -0.000000  -0.441308    -0.227353   0.000000     0.059832   0.000000   )
-     freq (   12) =      12.606775 [THz] =     420.516742 [cm-1]
- (  0.257492   0.083664     0.064142  -0.197410     0.112949  -0.347620   )
- (  0.257492   0.083664    -0.064142   0.197410    -0.112949   0.347620   )
- (  0.000000  -0.270741     0.207578  -0.000000    -0.365549   0.000000   )
- (  0.000000  -0.270741    -0.207578   0.000000     0.365549   0.000000   )
+     freq (    1) =       3.204127 [THz] =     106.878185 [cm-1]
+ (  0.169528   0.055083     0.031238  -0.096140     0.140954  -0.433812   )
+ ( -0.169528  -0.055083     0.031238  -0.096140     0.140954  -0.433812   )
+ (  0.000000   0.178290    -0.101039  -0.000000     0.456016  -0.000000   )
+ ( -0.000000  -0.178290    -0.101039  -0.000000     0.456016   0.000000   )
+     freq (    2) =       3.610013 [THz] =     120.417081 [cm-1]
+ ( -0.181836  -0.059082     0.084291  -0.259422     0.115209  -0.354579   )
+ (  0.181836   0.059082     0.084291  -0.259422     0.115209  -0.354579   )
+ (  0.000000   0.191113     0.272849  -0.000000    -0.372922  -0.000000   )
+ ( -0.000000  -0.191113     0.272849  -0.000000    -0.372922   0.000000   )
+     freq (    3) =       5.566124 [THz] =     185.665909 [cm-1]
+ ( -0.231087  -0.075085     0.133441  -0.410689    -0.020322   0.062545   )
+ ( -0.231087  -0.075085    -0.133441   0.410689     0.020322  -0.062545   )
+ (  0.000000   0.241879     0.432774  -0.000000     0.066070  -0.000000   )
+ (  0.000000   0.241879    -0.432774   0.000000    -0.066070   0.000000   )
+     freq (    4) =       5.762331 [THz] =     192.210681 [cm-1]
+ ( -0.130246  -0.042320     0.108746  -0.334685    -0.101253   0.311624   )
+ (  0.130246   0.042320     0.108746  -0.334685    -0.101253   0.311624   )
+ ( -0.000000   0.136908     0.351983   0.000000     0.327731  -0.000000   )
+ (  0.000000  -0.136908     0.351983   0.000000     0.327731   0.000000   )
+     freq (    5) =       5.766833 [THz] =     192.360838 [cm-1]
+ ( -0.359252  -0.116728    -0.096084   0.295718     0.032075  -0.098716   )
+ ( -0.359252  -0.116728     0.096084  -0.295718    -0.032075   0.098716   )
+ ( -0.000000  -0.378468     0.309657   0.000000     0.103596  -0.000000   )
+ ( -0.000000  -0.378468    -0.309657  -0.000000    -0.103596   0.000000   )
+     freq (    6) =       7.508702 [THz] =     250.463348 [cm-1]
+ ( -0.295093  -0.095881    -0.104858   0.322719     0.060717  -0.186868   )
+ (  0.295093   0.095881    -0.104858   0.322719     0.060717  -0.186868   )
+ ( -0.000000  -0.310336     0.339222  -0.000000     0.196464   0.000000   )
+ (  0.000000   0.310336     0.339222  -0.000000     0.196464   0.000000   )
+     freq (    7) =      10.571099 [THz] =     352.613907 [cm-1]
+ (  0.264980   0.086097    -0.068687   0.211397     0.108370  -0.333530   )
+ (  0.264980   0.086097     0.068687  -0.211397    -0.108370   0.333530   )
+ ( -0.000000   0.278566     0.222279  -0.000000     0.350676   0.000000   )
+ ( -0.000000   0.278566    -0.222279   0.000000    -0.350676   0.000000   )
+     freq (    8) =      11.509295 [THz] =     383.908760 [cm-1]
+ (  0.326612   0.106123     0.043728  -0.134582    -0.103450   0.318386   )
+ (  0.326612   0.106123    -0.043728   0.134582     0.103450  -0.318386   )
+ ( -0.000000  -0.343390     0.141571  -0.000000     0.334675  -0.000000   )
+ ( -0.000000  -0.343390    -0.141571   0.000000    -0.334675   0.000000   )
+     freq (    9) =      12.204636 [THz] =     407.102829 [cm-1]
+ (  0.332245   0.107953    -0.109091   0.335748    -0.017991   0.055372   )
+ ( -0.332245  -0.107953    -0.109091   0.335748    -0.017991   0.055372   )
+ (  0.000000   0.349022     0.353172  -0.000000    -0.058268  -0.000000   )
+ ( -0.000000  -0.349022     0.353172  -0.000000    -0.058268   0.000000   )
+     freq (   10) =      12.249397 [THz] =     408.595887 [cm-1]
+ ( -0.163133  -0.053005     0.099805  -0.307169     0.105345  -0.324217   )
+ ( -0.163133  -0.053005    -0.099805   0.307169    -0.105345   0.324217   )
+ (  0.000000  -0.171540    -0.322961  -0.000000     0.341058   0.000000   )
+ (  0.000000  -0.171540     0.322961   0.000000    -0.341058   0.000000   )
+     freq (   11) =      12.586585 [THz] =     419.843271 [cm-1]
+ ( -0.419547  -0.136319    -0.070308   0.216386    -0.018497   0.056929   )
+ (  0.419547   0.136319    -0.070308   0.216386    -0.018497   0.056929   )
+ (  0.000000   0.441384    -0.227268   0.000000     0.059822   0.000000   )
+ ( -0.000000  -0.441384    -0.227268   0.000000     0.059822   0.000000   )
+     freq (   12) =      12.606947 [THz] =     420.522495 [cm-1]
+ (  0.257466   0.083656     0.064155  -0.197449     0.112962  -0.347662   )
+ (  0.257466   0.083656    -0.064155   0.197449    -0.112962   0.347662   )
+ (  0.000000  -0.270767     0.207521  -0.000000    -0.365515  -0.000000   )
+ (  0.000000  -0.270767    -0.207521   0.000000     0.365515   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4250      0.0000      0.0000
  **************************************************************************
-     freq (    1) =       3.340777 [THz] =     111.436337 [cm-1]
- ( -0.176944  -0.042480    -0.027236   0.113445    -0.105296   0.438592   )
- (  0.176944   0.042480    -0.027236   0.113445    -0.105296   0.438592   )
- ( -0.000000  -0.182152     0.116442   0.000000    -0.450651  -0.000000   )
- (  0.000000   0.182152     0.116442   0.000000    -0.450651   0.000000   )
-     freq (    2) =       3.646371 [THz] =     121.629831 [cm-1]
- ( -0.186810  -0.044849     0.056992  -0.237390     0.091408  -0.380745   )
- (  0.186810   0.044849     0.056992  -0.237390     0.091408  -0.380745   )
- (  0.000000   0.191922     0.244270  -0.000000    -0.392000   0.000000   )
- ( -0.000000  -0.191922     0.244270  -0.000000    -0.392000   0.000000   )
-     freq (    3) =       5.554559 [THz] =     185.280130 [cm-1]
- ( -0.250363  -0.060107     0.098606  -0.410724    -0.016962   0.070653   )
- ( -0.250363  -0.060107    -0.098606   0.410724     0.016962  -0.070653   )
- (  0.000000   0.257438     0.422438  -0.000000     0.072665   0.000000   )
- (  0.000000   0.257438    -0.422438   0.000000    -0.072665   0.000000   )
-     freq (    4) =       5.739779 [THz] =     191.458432 [cm-1]
- ( -0.348985  -0.083784    -0.077636   0.323379     0.024028  -0.100085   )
- ( -0.348985  -0.083784     0.077636  -0.323379    -0.024028   0.100085   )
- ( -0.000000  -0.358932     0.332520   0.000000     0.102915   0.000000   )
- ( -0.000000  -0.358932    -0.332520  -0.000000    -0.102915   0.000000   )
-     freq (    5) =       5.993077 [THz] =     199.907534 [cm-1]
- (  0.154191   0.037018    -0.084887   0.353581     0.071053  -0.295956   )
- ( -0.154191  -0.037018    -0.084887   0.353581     0.071053  -0.295956   )
- (  0.000000  -0.158603    -0.363586   0.000000    -0.304370  -0.000000   )
- ( -0.000000   0.158603    -0.363586   0.000000    -0.304370   0.000000   )
-     freq (    6) =       7.326674 [THz] =     244.391523 [cm-1]
- (  0.278936   0.066967     0.082465  -0.343493    -0.048356   0.201417   )
- ( -0.278936  -0.066967     0.082465  -0.343493    -0.048356   0.201417   )
- (  0.000000   0.286856    -0.353272   0.000000    -0.207190  -0.000000   )
- ( -0.000000  -0.286856    -0.353272   0.000000    -0.207190   0.000000   )
-     freq (    7) =      10.693205 [THz] =     356.686938 [cm-1]
- (  0.285415   0.068522    -0.048947   0.203881     0.080831  -0.336687   )
- (  0.285415   0.068522     0.048947  -0.203881    -0.080831   0.336687   )
- ( -0.000000   0.293564     0.209664  -0.000000     0.346192  -0.000000   )
- ( -0.000000   0.293564    -0.209664   0.000000    -0.346192   0.000000   )
-     freq (    8) =      11.410423 [THz] =     380.610740 [cm-1]
- (  0.329144   0.079020     0.034627  -0.144230    -0.078620   0.327477   )
- (  0.329144   0.079020    -0.034627   0.144230     0.078620  -0.327477   )
- ( -0.000000  -0.338441     0.148387  -0.000000     0.336802   0.000000   )
- ( -0.000000  -0.338441    -0.148387   0.000000    -0.336802   0.000000   )
-     freq (    9) =      12.256341 [THz] =     408.827524 [cm-1]
- ( -0.356746  -0.085647     0.077986  -0.324834     0.014417  -0.060049   )
- (  0.356746   0.085647     0.077986  -0.324834     0.014417  -0.060049   )
- ( -0.000000  -0.366780    -0.334127   0.000000     0.061768  -0.000000   )
- (  0.000000   0.366780    -0.334127   0.000000     0.061768   0.000000   )
-     freq (   10) =      12.266720 [THz] =     409.173750 [cm-1]
- (  0.181924   0.043676    -0.072127   0.300432    -0.080709   0.336179   )
- (  0.181924   0.043676     0.072127  -0.300432     0.080709  -0.336179   )
- ( -0.000000   0.187127     0.308941   0.000000    -0.345750   0.000000   )
- ( -0.000000   0.187127    -0.308941  -0.000000     0.345750   0.000000   )
-     freq (   11) =      12.554536 [THz] =     418.774254 [cm-1]
- (  0.421540   0.101203     0.056305  -0.234528     0.014518  -0.060473   )
- ( -0.421540  -0.101203     0.056305  -0.234528     0.014518  -0.060473   )
- ( -0.000000  -0.433611     0.241114  -0.000000    -0.062178   0.000000   )
- (  0.000000   0.433611     0.241114  -0.000000    -0.062178   0.000000   )
-     freq (   12) =      12.555874 [THz] =     418.818873 [cm-1]
- ( -0.255706  -0.061390    -0.051967   0.216457    -0.084584   0.352317   )
- ( -0.255706  -0.061390     0.051967  -0.216457     0.084584  -0.352317   )
- ( -0.000000   0.262974    -0.222607   0.000000     0.362355  -0.000000   )
- ( -0.000000   0.262974     0.222607  -0.000000    -0.362355   0.000000   )
+     freq (    1) =       3.340771 [THz] =     111.436119 [cm-1]
+ ( -0.177034  -0.042502    -0.027221   0.113385    -0.105264   0.438457   )
+ (  0.177034   0.042502    -0.027221   0.113385    -0.105264   0.438457   )
+ ( -0.000000  -0.182116     0.116549   0.000000    -0.450755  -0.000000   )
+ (  0.000000   0.182116     0.116549   0.000000    -0.450755   0.000000   )
+     freq (    2) =       3.647258 [THz] =     121.659429 [cm-1]
+ ( -0.186754  -0.044836     0.056999  -0.237419     0.091444  -0.380892   )
+ (  0.186754   0.044836     0.056999  -0.237419     0.091444  -0.380892   )
+ (  0.000000   0.191966     0.244254  -0.000000    -0.391847   0.000000   )
+ ( -0.000000  -0.191966     0.244254  -0.000000    -0.391847   0.000000   )
+     freq (    3) =       5.554717 [THz] =     185.285412 [cm-1]
+ ( -0.250900  -0.060236     0.098481  -0.410204    -0.016924   0.070492   )
+ ( -0.250900  -0.060236    -0.098481   0.410204     0.016924  -0.070492   )
+ (  0.000000   0.256867     0.422982  -0.000000     0.072833   0.000000   )
+ (  0.000000   0.256867    -0.422982   0.000000    -0.072833   0.000000   )
+     freq (    4) =       5.739978 [THz] =     191.465067 [cm-1]
+ ( -0.348567  -0.083684    -0.077796   0.324046     0.024055  -0.100196   )
+ ( -0.348567  -0.083684     0.077796  -0.324046    -0.024055   0.100196   )
+ ( -0.000000  -0.359332     0.331866   0.000000     0.102801  -0.000000   )
+ ( -0.000000  -0.359332    -0.331866  -0.000000    -0.102801   0.000000   )
+     freq (    5) =       5.993318 [THz] =     199.915585 [cm-1]
+ (  0.154238   0.037029    -0.084869   0.353505     0.071043  -0.295915   )
+ ( -0.154238  -0.037029    -0.084869   0.353505     0.071043  -0.295915   )
+ (  0.000000  -0.158562    -0.363656   0.000000    -0.304419   0.000000   )
+ ( -0.000000   0.158562    -0.363656   0.000000    -0.304419   0.000000   )
+     freq (    6) =       7.326958 [THz] =     244.401014 [cm-1]
+ (  0.278853   0.066947     0.082487  -0.343583    -0.048374   0.201491   )
+ ( -0.278853  -0.066947     0.082487  -0.343583    -0.048374   0.201491   )
+ (  0.000000   0.286856    -0.353212   0.000000    -0.207174   0.000000   )
+ ( -0.000000  -0.286856    -0.353212   0.000000    -0.207174   0.000000   )
+     freq (    7) =      10.693404 [THz] =     356.693563 [cm-1]
+ (  0.285481   0.068538    -0.048946   0.203877     0.080821  -0.336642   )
+ (  0.285481   0.068538     0.048946  -0.203877    -0.080821   0.336642   )
+ ( -0.000000   0.293538     0.209680  -0.000000     0.346196   0.000000   )
+ ( -0.000000   0.293538    -0.209680   0.000000    -0.346196   0.000000   )
+     freq (    8) =      11.410619 [THz] =     380.617276 [cm-1]
+ (  0.329134   0.079018     0.034628  -0.144235    -0.078632   0.327525   )
+ (  0.329134   0.079018    -0.034628   0.144235     0.078632  -0.327525   )
+ ( -0.000000  -0.338465     0.148374  -0.000000     0.336742  -0.000000   )
+ ( -0.000000  -0.338465    -0.148374   0.000000    -0.336742   0.000000   )
+     freq (    9) =      12.256475 [THz] =     408.831998 [cm-1]
+ ( -0.356891  -0.085682     0.077966  -0.324752     0.014417  -0.060050   )
+ (  0.356891   0.085682     0.077966  -0.324752     0.014417  -0.060050   )
+ ( -0.000000  -0.366669    -0.334162   0.000000     0.061813  -0.000000   )
+ (  0.000000   0.366669    -0.334162   0.000000     0.061813   0.000000   )
+     freq (   10) =      12.266824 [THz] =     409.177195 [cm-1]
+ (  0.181950   0.043682    -0.072117   0.300389    -0.080695   0.336121   )
+ (  0.181950   0.043682     0.072117  -0.300389     0.080695  -0.336121   )
+ ( -0.000000   0.187090     0.308944   0.000000    -0.345852   0.000000   )
+ ( -0.000000   0.187090    -0.308944  -0.000000     0.345852   0.000000   )
+     freq (   11) =      12.554689 [THz] =     418.779364 [cm-1]
+ (  0.421443   0.101179     0.056329  -0.234626     0.014519  -0.060477   )
+ ( -0.421443  -0.101179     0.056329  -0.234626     0.014519  -0.060477   )
+ ( -0.000000  -0.433714     0.241013  -0.000000    -0.062152  -0.000000   )
+ (  0.000000   0.433714     0.241013  -0.000000    -0.062152   0.000000   )
+     freq (   12) =      12.556046 [THz] =     418.824607 [cm-1]
+ ( -0.255669  -0.061381    -0.051979   0.216509    -0.084597   0.352372   )
+ ( -0.255669  -0.061381     0.051979  -0.216509     0.084597  -0.352372   )
+ ( -0.000000   0.263010    -0.222541   0.000000     0.362308   0.000000   )
+ ( -0.000000   0.263010     0.222541  -0.000000    -0.362308   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4500      0.0000      0.0000
  **************************************************************************
-     freq (    1) =       3.453189 [THz] =     115.185978 [cm-1]
- ( -0.182897  -0.028968    -0.020908   0.132007    -0.069628   0.439613   )
- (  0.182897   0.028968    -0.020908   0.132007    -0.069628   0.439613   )
- ( -0.000000  -0.185447     0.133350   0.000000    -0.444484  -0.000000   )
- (  0.000000   0.185447     0.133350   0.000000    -0.444484   0.000000   )
-     freq (    2) =       3.657427 [THz] =     121.998629 [cm-1]
- ( -0.189807  -0.030062     0.034077  -0.215156     0.063614  -0.401644   )
- (  0.189807   0.030062     0.034077  -0.215156     0.063614  -0.401644   )
- (  0.000000   0.191887     0.218052  -0.000000    -0.407289   0.000000   )
- ( -0.000000  -0.191887     0.218052  -0.000000    -0.407289   0.000000   )
-     freq (    3) =       5.560031 [THz] =     185.462667 [cm-1]
- ( -0.269511  -0.042686     0.064358  -0.406340    -0.012399   0.078286   )
- ( -0.269511  -0.042686    -0.064358   0.406340     0.012399  -0.078286   )
- (  0.000000   0.272854     0.411428  -0.000000     0.079262   0.000000   )
- (  0.000000   0.272854    -0.411428   0.000000    -0.079262   0.000000   )
-     freq (    4) =       5.699808 [THz] =     190.125130 [cm-1]
- ( -0.336071  -0.053228    -0.055120   0.348012     0.015702  -0.099138   )
- ( -0.336071  -0.053228     0.055120  -0.348012    -0.015702   0.099138   )
- ( -0.000000  -0.340276     0.352330   0.000000     0.100365   0.000000   )
- ( -0.000000  -0.340276    -0.352330  -0.000000    -0.100365   0.000000   )
-     freq (    5) =       6.226521 [THz] =     207.694381 [cm-1]
- (  0.177536   0.028119    -0.057992   0.366145     0.044324  -0.279851   )
- ( -0.177536  -0.028119    -0.057992   0.366145     0.044324  -0.279851   )
- ( -0.000000  -0.179790    -0.370652   0.000000    -0.283331   0.000000   )
- (  0.000000   0.179790    -0.370652   0.000000    -0.283331   0.000000   )
-     freq (    6) =       7.125318 [THz] =     237.675035 [cm-1]
- (  0.261064   0.041348     0.056852  -0.358948    -0.034287   0.216477   )
- ( -0.261064  -0.041348     0.056852  -0.358948    -0.034287   0.216477   )
- (  0.000000   0.264304    -0.363459   0.000000    -0.219235  -0.000000   )
- ( -0.000000  -0.264304    -0.363459   0.000000    -0.219235   0.000000   )
-     freq (    7) =      10.819673 [THz] =     360.905453 [cm-1]
- (  0.301627   0.047773    -0.030845   0.194745     0.053709  -0.339104   )
- (  0.301627   0.047773     0.030845  -0.194745    -0.053709   0.339104   )
- ( -0.000000   0.305447     0.197151  -0.000000     0.343249  -0.000000   )
- ( -0.000000   0.305447    -0.197151   0.000000    -0.343249   0.000000   )
-     freq (    8) =      11.304330 [THz] =     377.071849 [cm-1]
- (  0.329411   0.052174     0.024398  -0.154044    -0.052920   0.334126   )
- (  0.329411   0.052174    -0.024398   0.154044     0.052920  -0.334126   )
- ( -0.000000  -0.333443     0.156025  -0.000000     0.338339   0.000000   )
- ( -0.000000  -0.333443    -0.156025   0.000000    -0.338339   0.000000   )
-     freq (    9) =      12.298070 [THz] =     410.219473 [cm-1]
- ( -0.199834  -0.031651     0.046138  -0.291304     0.054655  -0.345080   )
- ( -0.199834  -0.031651    -0.046138   0.291304    -0.054655   0.345080   )
- (  0.000000  -0.202338    -0.294925   0.000000     0.349412   0.000000   )
- (  0.000000  -0.202338     0.294925  -0.000000    -0.349412   0.000000   )
-     freq (   10) =      12.312272 [THz] =     410.693188 [cm-1]
- ( -0.377179  -0.059739     0.049486  -0.312444     0.010031  -0.063333   )
- (  0.377179   0.059739     0.049486  -0.312444     0.010031  -0.063333   )
- ( -0.000000  -0.381793    -0.316396   0.000000     0.064134   0.000000   )
- (  0.000000   0.381793    -0.316396   0.000000     0.064134   0.000000   )
-     freq (   11) =      12.501335 [THz] =     416.999659 [cm-1]
- ( -0.250519  -0.039678    -0.037153   0.234576    -0.056242   0.355099   )
- ( -0.250519  -0.039678     0.037153  -0.234576     0.056242  -0.355099   )
- ( -0.000000   0.253654    -0.237483   0.000000     0.359531   0.000000   )
- ( -0.000000   0.253654     0.237483  -0.000000    -0.359531   0.000000   )
-     freq (   12) =      12.516471 [THz] =     417.504544 [cm-1]
- (  0.419939   0.066512     0.039918  -0.252030     0.010013  -0.063222   )
- ( -0.419939  -0.066512     0.039918  -0.252030     0.010013  -0.063222   )
- ( -0.000000  -0.425256     0.255107  -0.000000    -0.063998  -0.000000   )
- (  0.000000   0.425256     0.255107  -0.000000    -0.063998   0.000000   )
+     freq (    1) =       3.453585 [THz] =     115.199208 [cm-1]
+ ( -0.183003  -0.028985    -0.020894   0.131923    -0.069597   0.439418   )
+ (  0.183003   0.028985    -0.020894   0.131923    -0.069597   0.439418   )
+ ( -0.000000  -0.185369     0.133482   0.000000    -0.444656   0.000000   )
+ (  0.000000   0.185369     0.133482   0.000000    -0.444656   0.000000   )
+     freq (    2) =       3.658550 [THz] =     122.036092 [cm-1]
+ ( -0.189717  -0.030048     0.034087  -0.215217     0.063647  -0.401854   )
+ (  0.189717   0.030048     0.034087  -0.215217     0.063647  -0.401854   )
+ (  0.000000   0.191956     0.218016  -0.000000    -0.407073  -0.000000   )
+ ( -0.000000  -0.191956     0.218016  -0.000000    -0.407073   0.000000   )
+     freq (    3) =       5.560197 [THz] =     185.468211 [cm-1]
+ ( -0.270224  -0.042799     0.064237  -0.405579    -0.012365   0.078069   )
+ ( -0.270224  -0.042799    -0.064237   0.405579     0.012365  -0.078069   )
+ (  0.000000   0.272113     0.412208  -0.000000     0.079483   0.000000   )
+ (  0.000000   0.272113    -0.412208   0.000000    -0.079483   0.000000   )
+     freq (    4) =       5.699963 [THz] =     190.130317 [cm-1]
+ ( -0.335463  -0.053132    -0.055261   0.348907     0.015729  -0.099306   )
+ ( -0.335463  -0.053132     0.055261  -0.348907    -0.015729   0.099306   )
+ ( -0.000000  -0.340860     0.351451   0.000000     0.100193  -0.000000   )
+ ( -0.000000  -0.340860    -0.351451  -0.000000    -0.100193   0.000000   )
+     freq (    5) =       6.226595 [THz] =     207.696844 [cm-1]
+ (  0.177608   0.028130    -0.057973   0.366026     0.044314  -0.279786   )
+ ( -0.177608  -0.028130    -0.057973   0.366026     0.044314  -0.279786   )
+ ( -0.000000  -0.179727    -0.370757   0.000000    -0.283411   0.000000   )
+ (  0.000000   0.179727    -0.370757   0.000000    -0.283411   0.000000   )
+     freq (    6) =       7.125410 [THz] =     237.678079 [cm-1]
+ (  0.260965   0.041333     0.056871  -0.359072    -0.034301   0.216571   )
+ ( -0.260965  -0.041333     0.056871  -0.359072    -0.034301   0.216571   )
+ (  0.000000   0.264335    -0.363356   0.000000    -0.219185  -0.000000   )
+ ( -0.000000  -0.264335    -0.363356   0.000000    -0.219185   0.000000   )
+     freq (    7) =      10.819878 [THz] =     360.912276 [cm-1]
+ (  0.301709   0.047786    -0.030842   0.194728     0.053699  -0.339044   )
+ (  0.301709   0.047786     0.030842  -0.194728    -0.053699   0.339044   )
+ ( -0.000000   0.305404     0.197175  -0.000000     0.343270   0.000000   )
+ ( -0.000000   0.305404    -0.197175   0.000000    -0.343270   0.000000   )
+     freq (    8) =      11.304525 [THz] =     377.078353 [cm-1]
+ (  0.329386   0.052170     0.024401  -0.154062    -0.052930   0.334187   )
+ (  0.329386   0.052170    -0.024401   0.154062     0.052930  -0.334187   )
+ ( -0.000000  -0.333484     0.156000  -0.000000     0.338264  -0.000000   )
+ ( -0.000000  -0.333484    -0.156000   0.000000    -0.338264   0.000000   )
+     freq (    9) =      12.298180 [THz] =     410.223117 [cm-1]
+ ( -0.199882  -0.031658     0.046128  -0.291238     0.054642  -0.344994   )
+ ( -0.199882  -0.031658    -0.046128   0.291238    -0.054642   0.344994   )
+ (  0.000000  -0.202280    -0.294952   0.000000     0.349538  -0.000000   )
+ (  0.000000  -0.202280     0.294952  -0.000000    -0.349538   0.000000   )
+     freq (   10) =      12.312381 [THz] =     410.696835 [cm-1]
+ ( -0.377376  -0.059770     0.049467  -0.312325     0.010028  -0.063314   )
+ (  0.377376   0.059770     0.049467  -0.312325     0.010028  -0.063314   )
+ ( -0.000000  -0.381627    -0.316472   0.000000     0.064176  -0.000000   )
+ (  0.000000   0.381627    -0.316472   0.000000     0.064176   0.000000   )
+     freq (   11) =      12.501499 [THz] =     417.005107 [cm-1]
+ ( -0.250462  -0.039669    -0.037165   0.234648    -0.056255   0.355183   )
+ ( -0.250462  -0.039669     0.037165  -0.234648     0.056255  -0.355183   )
+ ( -0.000000   0.253709    -0.237394   0.000000     0.359459   0.000000   )
+ ( -0.000000   0.253709     0.237394  -0.000000    -0.359459   0.000000   )
+     freq (   12) =      12.516586 [THz] =     417.508360 [cm-1]
+ (  0.419787   0.066488     0.039939  -0.252166     0.010014  -0.063228   )
+ ( -0.419787  -0.066488     0.039939  -0.252166     0.010014  -0.063228   )
+ ( -0.000000  -0.425415     0.254969  -0.000000    -0.063955  -0.000000   )
+ (  0.000000   0.425415     0.254969  -0.000000    -0.063955   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4750      0.0000      0.0000
  **************************************************************************
-     freq (    1) =       3.541146 [THz] =     118.119927 [cm-1]
- (  0.187108   0.014726     0.011944  -0.151760     0.034389  -0.436950   )
- ( -0.187108  -0.014726     0.011944  -0.151760     0.034389  -0.436950   )
- (  0.000000   0.188220    -0.151694   0.000000     0.437098   0.000000   )
- ( -0.000000  -0.188220    -0.151694   0.000000     0.437098   0.000000   )
-     freq (    2) =       3.643341 [THz] =     121.528759 [cm-1]
- (  0.191009   0.015033    -0.015201   0.193148    -0.032845   0.417342   )
- ( -0.191009  -0.015033    -0.015201   0.193148    -0.032845   0.417342   )
- ( -0.000000  -0.191052    -0.194195   0.000000     0.419864  -0.000000   )
- (  0.000000   0.191052    -0.194195   0.000000     0.419864   0.000000   )
-     freq (    3) =       5.580705 [THz] =     186.152274 [cm-1]
- ( -0.287843  -0.022654     0.031316  -0.397911    -0.006713   0.085302   )
- ( -0.287843  -0.022654    -0.031316   0.397911     0.006713  -0.085302   )
- (  0.000000   0.288750     0.399126   0.000000     0.085556   0.000000   )
- (  0.000000   0.288750    -0.399126  -0.000000    -0.085556   0.000000   )
-     freq (    4) =       5.655405 [THz] =     188.644003 [cm-1]
- ( -0.321368  -0.025292    -0.029018   0.368707     0.007563  -0.096101   )
- ( -0.321368  -0.025292     0.029018  -0.368707    -0.007563   0.096101   )
- ( -0.000000  -0.322349     0.369868   0.000000     0.096398  -0.000000   )
- ( -0.000000  -0.322349    -0.369868  -0.000000    -0.096398   0.000000   )
-     freq (    5) =       6.458894 [THz] =     215.445500 [cm-1]
- (  0.199991   0.015740    -0.029336   0.372751     0.020756  -0.263736   )
- ( -0.199991  -0.015740    -0.029336   0.372751     0.020756  -0.263736   )
- ( -0.000000  -0.200678    -0.373800   0.000000    -0.264512   0.000000   )
- (  0.000000   0.200678    -0.373800   0.000000    -0.264512   0.000000   )
-     freq (    6) =       6.910834 [THz] =     230.520596 [cm-1]
- (  0.241875   0.019036     0.029037  -0.368957    -0.018252   0.231920   )
- ( -0.241875  -0.019036     0.029037  -0.368957    -0.018252   0.231920   )
- (  0.000000   0.242580    -0.370183   0.000000    -0.232726  -0.000000   )
- ( -0.000000  -0.242580    -0.370183   0.000000    -0.232726   0.000000   )
-     freq (    7) =      10.946700 [THz] =     365.142624 [cm-1]
- (  0.313684   0.024687    -0.014540   0.184746     0.026800  -0.340520   )
- (  0.313684   0.024687     0.014540  -0.184746    -0.026800   0.340520   )
- (  0.000000   0.314777     0.185261  -0.000000     0.341426  -0.000000   )
- (  0.000000   0.314777    -0.185261   0.000000    -0.341426   0.000000   )
-     freq (    8) =      11.190988 [THz] =     373.291164 [cm-1]
- (  0.327211   0.025752     0.012914  -0.164082    -0.026626   0.338320   )
- (  0.327211   0.025752    -0.012914   0.164082     0.026626  -0.338320   )
- ( -0.000000  -0.328088     0.164677  -0.000000     0.339486   0.000000   )
- ( -0.000000  -0.328088    -0.164677   0.000000    -0.339486   0.000000   )
-     freq (    9) =      12.340488 [THz] =     411.634365 [cm-1]
- ( -0.216232  -0.017018     0.022034  -0.279967     0.027635  -0.351138   )
- ( -0.216232  -0.017018    -0.022034   0.279967    -0.027635   0.351138   )
- (  0.000000  -0.216878    -0.280856   0.000000     0.352292  -0.000000   )
- (  0.000000  -0.216878     0.280856  -0.000000    -0.352292   0.000000   )
-     freq (   10) =      12.368631 [THz] =     412.573129 [cm-1]
- (  0.393563   0.030974    -0.023523   0.298887    -0.005131   0.065198   )
- ( -0.393563  -0.030974    -0.023523   0.298887    -0.005131   0.065198   )
- (  0.000000   0.394696     0.299869  -0.000000    -0.065413  -0.000000   )
- ( -0.000000  -0.394696     0.299869  -0.000000    -0.065413   0.000000   )
-     freq (   11) =      12.445369 [THz] =     415.132821 [cm-1]
- (  0.242013   0.019047     0.019787  -0.251415     0.028014  -0.355946   )
- (  0.242013   0.019047    -0.019787   0.251415    -0.028014   0.355946   )
- (  0.000000  -0.242800     0.252143  -0.000000    -0.357009  -0.000000   )
- (  0.000000  -0.242800    -0.252143   0.000000     0.357009   0.000000   )
-     freq (   12) =      12.472310 [THz] =     416.031464 [cm-1]
- (  0.414773   0.032643     0.021144  -0.268662     0.005117  -0.065022   )
- ( -0.414773  -0.032643     0.021144  -0.268662     0.005117  -0.065022   )
- ( -0.000000  -0.416138     0.269433  -0.000000    -0.065211  -0.000000   )
- (  0.000000   0.416138     0.269433  -0.000000    -0.065211   0.000000   )
+     freq (    1) =       3.541958 [THz] =     118.146991 [cm-1]
+ (  0.187282   0.014739     0.011931  -0.151603     0.034359  -0.436578   )
+ ( -0.187282  -0.014739     0.011931  -0.151603     0.034359  -0.436578   )
+ (  0.000000   0.188047    -0.151897   0.000000     0.437455   0.000000   )
+ ( -0.000000  -0.188047    -0.151897   0.000000     0.437455   0.000000   )
+     freq (    2) =       3.644552 [THz] =     121.569179 [cm-1]
+ (  0.190837   0.015019    -0.015212   0.193291    -0.032876   0.417732   )
+ ( -0.190837  -0.015019    -0.015212   0.193291    -0.032876   0.417732   )
+ ( -0.000000  -0.191201    -0.194092   0.000000     0.419468  -0.000000   )
+ (  0.000000   0.191201    -0.194092   0.000000     0.419468   0.000000   )
+     freq (    3) =       5.580853 [THz] =     186.157230 [cm-1]
+ (  0.289154   0.022757    -0.031196   0.396379     0.006682  -0.084901   )
+ (  0.289154   0.022757     0.031196  -0.396379    -0.006682   0.084901   )
+ ( -0.000000  -0.287409    -0.400671  -0.000000    -0.085957   0.000000   )
+ ( -0.000000  -0.287409     0.400671   0.000000     0.085957   0.000000   )
+     freq (    4) =       5.655537 [THz] =     188.648405 [cm-1]
+ (  0.320150   0.025196     0.029148  -0.370362    -0.007591   0.096451   )
+ (  0.320150   0.025196    -0.029148   0.370362     0.007591  -0.096451   )
+ (  0.000000   0.323536    -0.368227  -0.000000    -0.096043  -0.000000   )
+ (  0.000000   0.323536     0.368227   0.000000     0.096043   0.000000   )
+     freq (    5) =       6.458822 [THz] =     215.443126 [cm-1]
+ ( -0.200126  -0.015750     0.029318  -0.372518    -0.020746   0.263598   )
+ (  0.200126   0.015750     0.029318  -0.372518    -0.020746   0.263598   )
+ (  0.000000   0.200544     0.374018  -0.000000     0.264671   0.000000   )
+ ( -0.000000  -0.200544     0.374018  -0.000000     0.264671   0.000000   )
+     freq (    6) =       6.910767 [THz] =     230.518370 [cm-1]
+ ( -0.241720  -0.019024    -0.029056   0.369187     0.018265  -0.232085   )
+ (  0.241720   0.019024    -0.029056   0.369187     0.018265  -0.232085   )
+ ( -0.000000  -0.242690     0.369960  -0.000000     0.232594  -0.000000   )
+ (  0.000000   0.242690     0.369960  -0.000000     0.232594   0.000000   )
+     freq (    7) =      10.946906 [THz] =     365.149480 [cm-1]
+ ( -0.313812  -0.024698     0.014536  -0.184698    -0.026791   0.340414   )
+ ( -0.313812  -0.024698    -0.014536   0.184698     0.026791  -0.340414   )
+ ( -0.000000  -0.314684    -0.185311   0.000000    -0.341499  -0.000000   )
+ ( -0.000000  -0.314684     0.185311  -0.000000     0.341499   0.000000   )
+     freq (    8) =      11.191185 [THz] =     373.297765 [cm-1]
+ ( -0.327140  -0.025746    -0.012917   0.164129     0.026635  -0.338428   )
+ ( -0.327140  -0.025746     0.012917  -0.164129    -0.026635   0.338428   )
+ (  0.000000   0.328180    -0.164625   0.000000    -0.339360   0.000000   )
+ (  0.000000   0.328180     0.164625  -0.000000     0.339360   0.000000   )
+     freq (    9) =      12.340606 [THz] =     411.638318 [cm-1]
+ (  0.216339   0.017026    -0.022024   0.279836    -0.027622   0.350964   )
+ (  0.216339   0.017026     0.022024  -0.279836     0.027622  -0.350964   )
+ ( -0.000000   0.216763     0.280952  -0.000000    -0.352498   0.000000   )
+ ( -0.000000   0.216763    -0.280952   0.000000     0.352498   0.000000   )
+     freq (   10) =      12.368717 [THz] =     412.575984 [cm-1]
+ ( -0.393920  -0.031002     0.023505  -0.298657     0.005127  -0.065139   )
+ (  0.393920   0.031002     0.023505  -0.298657     0.005127  -0.065139   )
+ ( -0.000000  -0.394364    -0.300065   0.000000     0.065467  -0.000000   )
+ (  0.000000   0.394364    -0.300065   0.000000     0.065467   0.000000   )
+     freq (   11) =      12.445518 [THz] =     415.137784 [cm-1]
+ (  0.241898   0.019038     0.019798  -0.251551     0.028027  -0.356118   )
+ (  0.241898   0.019038    -0.019798   0.251551    -0.028027   0.356118   )
+ (  0.000000  -0.242911     0.251985  -0.000000    -0.356854  -0.000000   )
+ (  0.000000  -0.242911    -0.251985   0.000000     0.356854   0.000000   )
+     freq (   12) =      12.472395 [THz] =     416.034322 [cm-1]
+ (  0.414460   0.032619     0.021164  -0.268909     0.005120  -0.065053   )
+ ( -0.414460  -0.032619     0.021164  -0.268909     0.005120  -0.065053   )
+ ( -0.000000  -0.416462     0.269178  -0.000000    -0.065141  -0.000000   )
+ (  0.000000   0.416462     0.269178  -0.000000    -0.065141   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.5000      0.0000      0.0000
  **************************************************************************
-     freq (    1) =       3.604391 [THz] =     120.229529 [cm-1]
- (  0.000000  -0.000000     0.243313  -0.000003     0.607151  -0.000007   )
- ( -0.000000   0.000000     0.243313  -0.000003     0.607151  -0.000007   )
- ( -0.268639   0.000003    -0.000000   0.000000     0.000000   0.000000   )
- (  0.268639  -0.000003    -0.000000   0.000000     0.000000   0.000000   )
-     freq (    2) =       3.604677 [THz] =     120.239095 [cm-1]
- (  0.268656   0.000000    -0.000000   0.000000    -0.000000   0.000000   )
- ( -0.268656  -0.000000    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.000000  -0.000000    -0.243336  -0.000000     0.607134  -0.000000   )
- ( -0.000000   0.000000    -0.243336   0.000000     0.607134   0.000000   )
-     freq (    3) =       5.613835 [THz] =     187.257380 [cm-1]
- ( -0.000000   0.000000     0.544865  -0.011394    -0.129175   0.002701   )
- ( -0.000000   0.000000    -0.544865   0.011394     0.129175  -0.002701   )
- ( -0.431529   0.009024     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.431529   0.009024    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    4) =       5.613843 [THz] =     187.257642 [cm-1]
- ( -0.431621  -0.000000    -0.000000   0.000000     0.000000  -0.000000   )
- ( -0.431621  -0.000000     0.000000  -0.000000    -0.000000   0.000000   )
- (  0.000000  -0.000000     0.544988  -0.000000     0.129198  -0.000000   )
- (  0.000000  -0.000000    -0.544988   0.000000    -0.129198   0.000000   )
-     freq (    5) =       6.687671 [THz] =     223.076695 [cm-1]
- (  0.000000   0.000000     0.528355   0.000224    -0.350326  -0.000148   )
- ( -0.000000  -0.000000     0.528355   0.000224    -0.350326  -0.000148   )
- ( -0.313229  -0.000133    -0.000000  -0.000000    -0.000000   0.000000   )
- (  0.313229   0.000133    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    6) =       6.687786 [THz] =     223.080525 [cm-1]
- (  0.313218   0.000000    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.313218  -0.000000    -0.000000  -0.000000     0.000000   0.000000   )
- (  0.000000   0.000000    -0.528342   0.000000    -0.350355   0.000000   )
- ( -0.000000  -0.000000    -0.528342   0.000000    -0.350355   0.000000   )
-     freq (    7) =      11.071201 [THz] =     369.295513 [cm-1]
- ( -0.000000  -0.000000     0.246624  -0.000034    -0.481359   0.000066   )
- ( -0.000000  -0.000000    -0.246624   0.000034     0.481359  -0.000066   )
- (  0.455488  -0.000062    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.455488  -0.000062     0.000000  -0.000000     0.000000   0.000000   )
-     freq (    8) =      11.071298 [THz] =     369.298741 [cm-1]
- ( -0.455500  -0.000000    -0.000000   0.000000     0.000000  -0.000000   )
- ( -0.455500  -0.000000     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.000000   0.000000    -0.246639   0.000000    -0.481341   0.000000   )
- ( -0.000000   0.000000     0.246639  -0.000000     0.481341   0.000000   )
-     freq (    9) =      12.390695 [THz] =     413.309112 [cm-1]
- (  0.325919   0.000000     0.000000   0.000000     0.000000   0.000000   )
- (  0.325919   0.000000    -0.000000  -0.000000    -0.000000  -0.000000   )
- (  0.000000   0.000000     0.377038   0.000000    -0.501616  -0.000000   )
- (  0.000000   0.000000    -0.377038   0.000000     0.501616   0.000000   )
-     freq (   10) =      12.390714 [THz] =     413.309741 [cm-1]
- (  0.000000   0.000000    -0.377053  -0.000027    -0.501597  -0.000036   )
- (  0.000000   0.000000     0.377053   0.000027     0.501597   0.000036   )
- ( -0.325932  -0.000023     0.000000   0.000000    -0.000000   0.000000   )
- ( -0.325932  -0.000023    -0.000000  -0.000000     0.000000   0.000000   )
-     freq (   11) =      12.422622 [THz] =     414.374070 [cm-1]
- ( -0.574211  -0.000000    -0.000000  -0.000000    -0.000000  -0.000000   )
- (  0.574211   0.000000    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.000000  -0.000000    -0.402047  -0.000000     0.092949   0.000000   )
- (  0.000000   0.000000    -0.402047  -0.000000     0.092949   0.000000   )
-     freq (   12) =      12.422635 [THz] =     414.374513 [cm-1]
- (  0.000000   0.000000    -0.402045  -0.000026    -0.092948  -0.000006   )
- ( -0.000000  -0.000000    -0.402045  -0.000026    -0.092948  -0.000006   )
- ( -0.574213  -0.000037     0.000000   0.000000    -0.000000  -0.000000   )
- (  0.574213   0.000037     0.000000   0.000000    -0.000000   0.000000   )
+     freq (    1) =       3.605585 [THz] =     120.269385 [cm-1]
+ (  0.000037   0.000000    -0.243330  -0.000000    -0.607152  -0.000000   )
+ ( -0.000037  -0.000000    -0.243330  -0.000000    -0.607152  -0.000000   )
+ (  0.268620   0.000000    -0.000034  -0.000000     0.000084   0.000000   )
+ ( -0.268620  -0.000000    -0.000034  -0.000000     0.000084   0.000000   )
+     freq (    2) =       3.605696 [THz] =     120.273068 [cm-1]
+ (  0.268651   0.000000     0.000034   0.000000     0.000084   0.000000   )
+ ( -0.268651  -0.000000     0.000034   0.000000     0.000084   0.000000   )
+ ( -0.000037  -0.000000    -0.243382   0.000000     0.607118  -0.000000   )
+ (  0.000037   0.000000    -0.243382   0.000000     0.607118   0.000000   )
+     freq (    3) =       5.613663 [THz] =     187.251636 [cm-1]
+ (  0.431592   0.000000    -0.000000   0.000000     0.000000  -0.000000   )
+ (  0.431592   0.000000     0.000000  -0.000000    -0.000000   0.000000   )
+ (  0.000000  -0.000000    -0.545010  -0.000000    -0.129199  -0.000000   )
+ (  0.000000  -0.000000     0.545010   0.000000     0.129199   0.000000   )
+     freq (    4) =       5.614278 [THz] =     187.272154 [cm-1]
+ ( -0.000000   0.000000    -0.544990   0.000127     0.129200  -0.000030   )
+ ( -0.000000   0.000000     0.544990  -0.000127    -0.129200   0.000030   )
+ (  0.431617  -0.000101     0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.431617  -0.000101    -0.000000   0.000000    -0.000000   0.000000   )
+     freq (    5) =       6.687384 [THz] =     223.067124 [cm-1]
+ ( -0.313188  -0.000000    -0.000002  -0.000000     0.000001   0.000000   )
+ (  0.313188   0.000000    -0.000002  -0.000000     0.000001   0.000000   )
+ (  0.000001   0.000000     0.528339  -0.000000     0.350387  -0.000000   )
+ ( -0.000001  -0.000000     0.528339  -0.000000     0.350387   0.000000   )
+     freq (    6) =       6.687817 [THz] =     223.081572 [cm-1]
+ (  0.000001   0.000000    -0.528350  -0.000000     0.350331   0.000000   )
+ ( -0.000001  -0.000000    -0.528350  -0.000000     0.350331   0.000000   )
+ (  0.313232   0.000000    -0.000002  -0.000000    -0.000001  -0.000000   )
+ ( -0.313232  -0.000000    -0.000002  -0.000000    -0.000001   0.000000   )
+     freq (    7) =      11.071427 [THz] =     369.303064 [cm-1]
+ ( -0.455537  -0.000000     0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.455537  -0.000000    -0.000000   0.000000     0.000000  -0.000000   )
+ (  0.000000  -0.000000    -0.246642   0.000000    -0.481305   0.000000   )
+ (  0.000000  -0.000000     0.246642  -0.000000     0.481305   0.000000   )
+     freq (    8) =      11.071476 [THz] =     369.304697 [cm-1]
+ ( -0.000000   0.000000    -0.246620   0.000046     0.481360  -0.000089   )
+ ( -0.000000   0.000000     0.246620  -0.000046    -0.481360   0.000089   )
+ ( -0.455490   0.000084    -0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.455490   0.000084     0.000000  -0.000000     0.000000   0.000000   )
+     freq (    9) =      12.390776 [THz] =     413.311789 [cm-1]
+ (  0.325905   0.000000    -0.000000   0.000000    -0.000000   0.000000   )
+ (  0.325905   0.000000     0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.000000   0.000000     0.377004  -0.000000    -0.501651  -0.000000   )
+ ( -0.000000   0.000000    -0.377004   0.000000     0.501651   0.000000   )
+     freq (   10) =      12.390899 [THz] =     413.315895 [cm-1]
+ ( -0.000000  -0.000000    -0.377047   0.000053    -0.501597   0.000071   )
+ ( -0.000000  -0.000000     0.377047  -0.000053     0.501597  -0.000071   )
+ ( -0.325938   0.000046    -0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.325938   0.000046     0.000000   0.000000    -0.000000   0.000000   )
+     freq (   11) =      12.422613 [THz] =     414.373768 [cm-1]
+ (  0.574230   0.000000    -0.000004   0.000000    -0.000001   0.000000   )
+ ( -0.574230  -0.000000    -0.000004   0.000000    -0.000001   0.000000   )
+ ( -0.000005   0.000000     0.402024   0.000000    -0.092934   0.000000   )
+ (  0.000005  -0.000000     0.402024   0.000000    -0.092934   0.000000   )
+     freq (   12) =      12.422796 [THz] =     414.379854 [cm-1]
+ ( -0.000005   0.000000    -0.402040   0.000000    -0.092923   0.000000   )
+ (  0.000005  -0.000000    -0.402040   0.000000    -0.092923   0.000000   )
+ ( -0.574220   0.000000    -0.000004   0.000000     0.000001   0.000000   )
+ (  0.574220  -0.000000    -0.000004   0.000000     0.000001   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.5000      0.0179      0.0000
  **************************************************************************
-     freq (    1) =       3.604188 [THz] =     120.222765 [cm-1]
- (  0.000000   0.000000     0.242036   0.009398     0.605344   0.057124   )
- ( -0.000000   0.000000     0.242182  -0.004236     0.606425  -0.044205   )
- ( -0.267307  -0.013130    -0.000000  -0.000000     0.000000  -0.000000   )
- (  0.267526  -0.007428    -0.000000   0.000000     0.000000   0.000000   )
-     freq (    2) =       3.604478 [THz] =     120.232428 [cm-1]
- ( -0.267480  -0.009427     0.000000   0.000000     0.000000   0.000000   )
- (  0.267375  -0.012039     0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.000000  -0.000000     0.241992   0.011016    -0.607988   0.005940   )
- (  0.000000  -0.000000     0.241872  -0.013380    -0.608017   0.000000   )
-     freq (    3) =       5.591261 [THz] =     186.504376 [cm-1]
- (  0.000000   0.000000    -0.435894  -0.325742     0.123589   0.059290   )
- (  0.000000   0.000000     0.361822   0.406444    -0.069641  -0.118066   )
- (  0.339794   0.263892    -0.000000  -0.000000    -0.000000  -0.000000   )
- (  0.291981   0.315984     0.000000   0.000000     0.000000   0.000000   )
-     freq (    4) =       5.591273 [THz] =     186.504796 [cm-1]
- (  0.370192   0.219214     0.000000   0.000000    -0.000000  -0.000000   )
- (  0.420501   0.090972    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.000000  -0.000000    -0.463004  -0.285905    -0.100508  -0.093202   )
- ( -0.000000  -0.000000     0.533903   0.105178     0.137071   0.000000   )
-     freq (    5) =       6.709360 [THz] =     223.800176 [cm-1]
- ( -0.000000  -0.000000    -0.528862   0.032054     0.344286   0.030391   )
- (  0.000000  -0.000000    -0.521958  -0.091004     0.345525   0.008308   )
- (  0.314207  -0.033096     0.000000   0.000000     0.000000   0.000000   )
- ( -0.308533  -0.068031     0.000000  -0.000000     0.000000   0.000000   )
-     freq (    6) =       6.709470 [THz] =     223.803841 [cm-1]
- ( -0.303098  -0.089140     0.000000  -0.000000    -0.000000  -0.000000   )
- (  0.310069  -0.060594     0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.000000   0.000000     0.514429   0.126775     0.344159   0.032114   )
- (  0.000000   0.000000     0.523982  -0.078432     0.345654   0.000000   )
-     freq (    7) =      11.068302 [THz] =     369.198826 [cm-1]
- (  0.000000  -0.000000    -0.243990  -0.034836     0.479780   0.043311   )
- (  0.000000   0.000000     0.244979  -0.027011    -0.480920   0.027937   )
- ( -0.451638  -0.056689     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.453221   0.042208    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    8) =      11.068399 [THz] =     369.202034 [cm-1]
- ( -0.455042   0.011747    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.454918  -0.015854     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.000000  -0.000000    -0.246253   0.010537    -0.481693  -0.004348   )
- ( -0.000000   0.000000     0.246148   0.012760     0.481712   0.000000   )
-     freq (    9) =      12.356182 [THz] =     412.157856 [cm-1]
- (  0.217752   0.374841     0.000000  -0.000000     0.000000   0.000000   )
- (  0.307935  -0.305120    -0.000000  -0.000000    -0.000000  -0.000000   )
- (  0.000000  -0.000000     0.272540   0.285806    -0.381454  -0.102996   )
- (  0.000000   0.000000    -0.337619   0.204881     0.395114   0.000000   )
-     freq (   10) =      12.356204 [THz] =     412.158593 [cm-1]
- ( -0.000000  -0.000000     0.357463  -0.167896     0.392866   0.041923   )
- ( -0.000000   0.000000    -0.286700  -0.271610    -0.386171  -0.083506   )
- (  0.338583  -0.270723    -0.000000  -0.000000     0.000000   0.000000   )
- (  0.236499   0.363315     0.000000  -0.000000    -0.000000   0.000000   )
-     freq (   11) =      12.462951 [THz] =     415.719283 [cm-1]
- ( -0.076182   0.492471     0.000000   0.000000     0.000000   0.000000   )
- ( -0.295434  -0.401310    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.000000   0.000000    -0.135655   0.359692     0.285727  -0.149158   )
- (  0.000000  -0.000000     0.286710   0.256082    -0.322317   0.000000   )
-     freq (   12) =      12.462960 [THz] =     415.719589 [cm-1]
- ( -0.000000   0.000000    -0.248436  -0.293364    -0.319194  -0.044699   )
- ( -0.000000  -0.000000     0.129190  -0.362068     0.282997  -0.154259   )
- ( -0.236935  -0.438401    -0.000000   0.000000     0.000000  -0.000000   )
- ( -0.067341   0.493760     0.000000   0.000000    -0.000000   0.000000   )
+     freq (    1) =       3.605364 [THz] =     120.261992 [cm-1]
+ (  0.000035   0.000001    -0.242171  -0.005638    -0.606160  -0.047706   )
+ ( -0.000035   0.000002    -0.242104   0.008004    -0.605665   0.053627   )
+ (  0.267460   0.008976    -0.000032  -0.000001     0.000079  -0.000001   )
+ ( -0.267360   0.011589    -0.000032   0.000002     0.000079   0.000000   )
+     freq (    2) =       3.605477 [THz] =     120.265782 [cm-1]
+ (  0.267475   0.009422     0.000032   0.000001     0.000079   0.000006   )
+ ( -0.267371   0.012035     0.000032  -0.000001     0.000079  -0.000007   )
+ ( -0.000035  -0.000001    -0.242037  -0.011015     0.607972  -0.005940   )
+ (  0.000035  -0.000002    -0.241918   0.013379     0.608001   0.000000   )
+     freq (    3) =       5.591088 [THz] =     186.498636 [cm-1]
+ (  0.370137   0.219249    -0.000000  -0.000000     0.000000   0.000000   )
+ (  0.420462   0.091010     0.000000   0.000000    -0.000000  -0.000000   )
+ (  0.000000   0.000000    -0.462982  -0.285981    -0.100491  -0.093231   )
+ (  0.000000   0.000000     0.533913   0.105237     0.137078   0.000000   )
+     freq (    4) =       5.591701 [THz] =     186.519079 [cm-1]
+ ( -0.000000  -0.000000    -0.527078  -0.135300     0.136856   0.007773   )
+ ( -0.000000  -0.000000     0.489290   0.238144    -0.109332  -0.082683   )
+ (  0.414656   0.114684     0.000000   0.000000     0.000000   0.000000   )
+ (  0.390265   0.181068    -0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    5) =       6.709082 [THz] =     223.790877 [cm-1]
+ ( -0.303065  -0.089147    -0.000002   0.000000     0.000001   0.000000   )
+ (  0.310038  -0.060599    -0.000002  -0.000000     0.000001   0.000000   )
+ (  0.000001  -0.000000     0.514421   0.126797     0.344188   0.032123   )
+ ( -0.000001  -0.000000     0.523978  -0.078445     0.345684   0.000000   )
+     freq (    6) =       6.709518 [THz] =     223.805434 [cm-1]
+ ( -0.000001  -0.000000     0.528529  -0.037086    -0.344563  -0.027120   )
+ (  0.000001  -0.000000     0.522792   0.086062    -0.345592  -0.005031   )
+ ( -0.313880   0.036086     0.000002   0.000000     0.000001   0.000000   )
+ (  0.309166   0.065111     0.000002  -0.000000     0.000001   0.000000   )
+     freq (    7) =      11.068528 [THz] =     369.206356 [cm-1]
+ ( -0.455079   0.011750    -0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.454954  -0.015855     0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.000000  -0.000000    -0.246256   0.010536    -0.481657  -0.004345   )
+ ( -0.000000   0.000000     0.246151   0.012757     0.481677   0.000000   )
+     freq (    8) =      11.068578 [THz] =     369.208007 [cm-1]
+ (  0.000000  -0.000000    -0.244403  -0.031772     0.480286   0.037289   )
+ (  0.000000   0.000000     0.244617  -0.030084    -0.480532   0.033973   )
+ ( -0.452316  -0.051019     0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.452657   0.047895    -0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    9) =      12.356227 [THz] =     412.159375 [cm-1]
+ (  0.217606   0.375044     0.000001  -0.000001     0.000002   0.000000   )
+ (  0.307902  -0.305298    -0.000001  -0.000001    -0.000002  -0.000000   )
+ (  0.000001  -0.000001     0.272386   0.285927    -0.381344  -0.103040   )
+ (  0.000001   0.000001    -0.337539   0.204977     0.395020   0.000000   )
+     freq (   10) =      12.356383 [THz] =     412.164559 [cm-1]
+ (  0.000001   0.000001    -0.352549   0.177978    -0.393865  -0.030787   )
+ (  0.000001  -0.000001     0.294247   0.263411     0.388351   0.072534   )
+ ( -0.330783   0.280247     0.000001   0.000001    -0.000002  -0.000000   )
+ ( -0.246674  -0.356521    -0.000001   0.000001     0.000002   0.000000   )
+     freq (   11) =      12.462979 [THz] =     415.720221 [cm-1]
+ (  0.076419  -0.492357     0.000002   0.000002     0.000002   0.000000   )
+ (  0.295407   0.401235    -0.000001   0.000002    -0.000002   0.000001   )
+ (  0.000002   0.000003     0.135866  -0.359571    -0.285941   0.149103   )
+ (  0.000000  -0.000003    -0.286723  -0.256009     0.322481   0.000000   )
+     freq (   12) =      12.463128 [THz] =     415.725207 [cm-1]
+ ( -0.000001   0.000003     0.265818   0.277701     0.321353   0.025197   )
+ ( -0.000002  -0.000003    -0.106989   0.369229    -0.273146   0.171154   )
+ (  0.263151   0.423169    -0.000001   0.000002     0.000002  -0.000001   )
+ (  0.037258  -0.496923     0.000002   0.000002    -0.000002   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.5000      0.0358      0.0000
  **************************************************************************
-     freq (    1) =       3.603599 [THz] =     120.203124 [cm-1]
- ( -0.000000  -0.000000    -0.238223  -0.018488    -0.599843  -0.114386   )
- (  0.000000  -0.000000    -0.238801   0.008132    -0.604242   0.088246   )
- (  0.263325   0.025932     0.000000   0.000000    -0.000000   0.000000   )
- ( -0.264202   0.014479     0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    2) =       3.603897 [THz] =     120.213061 [cm-1]
- ( -0.263950  -0.018763     0.000000   0.000000     0.000000   0.000000   )
- (  0.263539  -0.023850     0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.000000  -0.000000     0.237960   0.021874    -0.610521   0.011776   )
- (  0.000000  -0.000000     0.237494  -0.026459    -0.610635   0.000000   )
-     freq (    3) =       5.528765 [THz] =     184.419758 [cm-1]
- (  0.000000   0.000000    -0.420726  -0.342056     0.141947   0.058130   )
- (  0.000000   0.000000     0.269805   0.470339    -0.034502  -0.149458   )
- (  0.322587   0.279994    -0.000000  -0.000000    -0.000000  -0.000000   )
- (  0.224365   0.363483     0.000000   0.000000     0.000000   0.000000   )
-     freq (    4) =       5.528789 [THz] =     184.420560 [cm-1]
- (  0.250800   0.345769     0.000000   0.000000    -0.000000  -0.000000   )
- (  0.404622   0.136885    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.000000  -0.000000    -0.304075  -0.448947    -0.045522  -0.146478   )
- ( -0.000000  -0.000000     0.518963   0.157140     0.153389   0.000000   )
-     freq (    5) =       6.769173 [THz] =     225.795318 [cm-1]
- (  0.000000   0.000000     0.530953  -0.053767    -0.328151  -0.059538   )
- ( -0.000000   0.000000     0.506592   0.167829    -0.333248  -0.013173   )
- ( -0.317257   0.057607    -0.000000  -0.000000    -0.000000  -0.000000   )
- (  0.297165   0.125154    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    6) =       6.769271 [THz] =     225.798573 [cm-1]
- ( -0.277669  -0.163902     0.000000  -0.000000    -0.000000  -0.000000   )
- (  0.301866  -0.113317     0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.000000   0.000000     0.479471   0.234302     0.328492   0.057785   )
- (  0.000000   0.000000     0.512813  -0.147691     0.333536   0.000000   )
-     freq (    7) =      11.059750 [THz] =     368.913553 [cm-1]
- (  0.000000  -0.000000    -0.236290  -0.068531     0.474957   0.086618   )
- (  0.000000   0.000000     0.240198  -0.053240    -0.479533   0.055988   )
- ( -0.440322  -0.111804     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.446585   0.083343    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    8) =      11.059844 [THz] =     368.916701 [cm-1]
- (  0.453722  -0.023036     0.000000   0.000000    -0.000000  -0.000000   )
- (  0.453248   0.030992    -0.000000   0.000000     0.000000  -0.000000   )
- (  0.000000   0.000000     0.245167  -0.020731     0.482698   0.008469   )
- (  0.000000  -0.000000    -0.244765  -0.025029    -0.482773   0.000000   )
-     freq (    9) =      12.316140 [THz] =     410.822201 [cm-1]
- ( -0.193769  -0.412520    -0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.308541   0.335442     0.000000   0.000000     0.000000   0.000000   )
- ( -0.000000   0.000000    -0.248779  -0.320392     0.340962   0.107162   )
- ( -0.000000  -0.000000     0.333397  -0.231060    -0.357406   0.000000   )
-     freq (   10) =      12.316165 [THz] =     410.823060 [cm-1]
- (  0.000000   0.000000    -0.367431   0.171877    -0.352330  -0.059929   )
- (  0.000000  -0.000000     0.292660   0.280887     0.352890   0.056534   )
- ( -0.360430   0.278954     0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.251603  -0.380028    -0.000000   0.000000     0.000000   0.000000   )
-     freq (   11) =      12.520095 [THz] =     417.625402 [cm-1]
- (  0.117887  -0.464271    -0.000000  -0.000000    -0.000000  -0.000000   )
- (  0.294248   0.377972     0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.000000  -0.000000     0.169490  -0.332093    -0.332219   0.145510   )
- ( -0.000000   0.000000    -0.288487  -0.236195     0.362688   0.000000   )
-     freq (   12) =      12.520098 [THz] =     417.625504 [cm-1]
- ( -0.000000   0.000000    -0.223513  -0.298426    -0.352116  -0.086886   )
- ( -0.000000  -0.000000     0.145091  -0.343460     0.320841  -0.169104   )
- ( -0.195140  -0.437457    -0.000000   0.000000     0.000000  -0.000000   )
- ( -0.084080   0.471571     0.000000   0.000000    -0.000000   0.000000   )
+     freq (    1) =       3.604721 [THz] =     120.240553 [cm-1]
+ (  0.000029   0.000002    -0.238702  -0.011017    -0.603134  -0.095528   )
+ ( -0.000029   0.000003    -0.238445   0.015619    -0.601179   0.107143   )
+ (  0.263992   0.017669    -0.000026  -0.000002     0.000067  -0.000001   )
+ ( -0.263603   0.022758    -0.000026   0.000003     0.000067   0.000000   )
+     freq (    2) =       3.604844 [THz] =     120.244649 [cm-1]
+ (  0.263948   0.018756     0.000026   0.000001     0.000066   0.000010   )
+ ( -0.263537   0.023843     0.000026  -0.000002     0.000066  -0.000012   )
+ ( -0.000029  -0.000002    -0.238005  -0.021872     0.610505  -0.011776   )
+ (  0.000029  -0.000002    -0.237539   0.026458     0.610619   0.000000   )
+     freq (    3) =       5.528595 [THz] =     184.414083 [cm-1]
+ (  0.250722   0.345787    -0.000000  -0.000000     0.000000   0.000000   )
+ (  0.404575   0.136930     0.000000   0.000000    -0.000000  -0.000000   )
+ (  0.000000   0.000000    -0.304006  -0.449017    -0.045482  -0.146509   )
+ (  0.000000   0.000000     0.518961   0.157212     0.153406   0.000000   )
+     freq (    4) =       5.529203 [THz] =     184.434373 [cm-1]
+ ( -0.000000  -0.000000    -0.489957  -0.232293     0.151704   0.022725   )
+ ( -0.000000  -0.000000     0.373816   0.392784    -0.069010  -0.136997   )
+ (  0.379870   0.195322     0.000000   0.000000     0.000000   0.000000   )
+ (  0.304284   0.299771    -0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    5) =       6.768916 [THz] =     225.786732 [cm-1]
+ ( -0.277632  -0.163908    -0.000002   0.000000     0.000001   0.000000   )
+ (  0.301834  -0.113322    -0.000002  -0.000000     0.000001   0.000000   )
+ (  0.000001  -0.000000     0.479456   0.234334     0.328516   0.057798   )
+ ( -0.000001  -0.000000     0.512808  -0.147711     0.333562   0.000000   )
+     freq (    6) =       6.769360 [THz] =     225.801550 [cm-1]
+ ( -0.000001  -0.000001     0.529613  -0.065651    -0.329401  -0.052181   )
+ (  0.000001  -0.000000     0.510210   0.156477    -0.333459  -0.005719   )
+ ( -0.315889   0.064703     0.000001   0.000001     0.000001   0.000000   )
+ (  0.299888   0.118490     0.000002  -0.000000     0.000001   0.000000   )
+     freq (    7) =      11.059974 [THz] =     368.921022 [cm-1]
+ ( -0.453758   0.023040    -0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.453284  -0.030993     0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.000000  -0.000000    -0.245168   0.020728    -0.482663  -0.008465   )
+ ( -0.000000   0.000000     0.244767   0.025024     0.482738   0.000000   )
+     freq (    8) =      11.060025 [THz] =     368.922727 [cm-1]
+ ( -0.000000   0.000000     0.237843   0.062913    -0.476876  -0.075343   )
+ ( -0.000000  -0.000000    -0.238864   0.058919     0.478072  -0.067340   )
+ (  0.442849   0.101342    -0.000000   0.000000    -0.000000  -0.000000   )
+ (  0.444485  -0.093906     0.000000   0.000000     0.000000   0.000000   )
+     freq (    9) =      12.316177 [THz] =     410.823451 [cm-1]
+ (  0.193686   0.412619     0.000002  -0.000001     0.000001   0.000000   )
+ (  0.308520  -0.335536    -0.000001  -0.000001    -0.000001  -0.000000   )
+ (  0.000001  -0.000001     0.248688   0.320434    -0.340911  -0.107177   )
+ (  0.000001   0.000002    -0.333342   0.231099     0.357362   0.000000   )
+     freq (   10) =      12.316348 [THz] =     410.829134 [cm-1]
+ (  0.000001   0.000002    -0.365377   0.176191    -0.352993  -0.055792   )
+ (  0.000001  -0.000001     0.295928   0.277436     0.353517   0.052374   )
+ ( -0.357133   0.283187     0.000001   0.000001    -0.000001  -0.000000   )
+ ( -0.256050  -0.377064    -0.000001   0.000001     0.000001   0.000000   )
+     freq (   11) =      12.520138 [THz] =     417.626841 [cm-1]
+ (  0.117990  -0.464204     0.000001   0.000002     0.000002   0.000000   )
+ (  0.294234   0.377933    -0.000001   0.000002    -0.000002   0.000001   )
+ (  0.000001   0.000002     0.169578  -0.332010    -0.332330   0.145473   )
+ (  0.000000  -0.000003    -0.288482  -0.236146     0.362775   0.000000   )
+     freq (   12) =      12.520270 [THz] =     417.631260 [cm-1]
+ ( -0.000001   0.000003     0.248016   0.278387     0.358228   0.056699   )
+ ( -0.000002  -0.000002    -0.115457   0.354515    -0.305367   0.195686   )
+ (  0.231539   0.419329    -0.000001   0.000002     0.000002  -0.000001   )
+ (  0.043807  -0.476999     0.000002   0.000001    -0.000002   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.5000      0.0537      0.0000
  **************************************************************************
-     freq (    1) =       3.602669 [THz] =     120.172100 [cm-1]
- (  0.000000   0.000000     0.231922   0.026948     0.590398   0.171907   )
- ( -0.000000   0.000000     0.233207  -0.011335     0.600596  -0.131929   )
- ( -0.256739  -0.038071    -0.000000  -0.000000     0.000000  -0.000000   )
- (  0.258714  -0.020770    -0.000000   0.000000     0.000000   0.000000   )
-     freq (    2) =       3.602979 [THz] =     120.182441 [cm-1]
- ( -0.258059  -0.027921     0.000000   0.000000     0.000000   0.000000   )
- (  0.257164  -0.035217     0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.000000  -0.000000     0.231244   0.032422    -0.614653   0.017412   )
- (  0.000000  -0.000000     0.230233  -0.038957    -0.614899   0.000000   )
-     freq (    3) =       5.437657 [THz] =     181.380710 [cm-1]
- (  0.000000   0.000000    -0.402161  -0.360605     0.153503   0.068208   )
- (  0.000000   0.000000     0.187948   0.506404    -0.007146  -0.167822   )
- (  0.304427   0.295533    -0.000000  -0.000000     0.000000  -0.000000   )
- (  0.163263   0.391613     0.000000   0.000000     0.000000   0.000000   )
-     freq (    4) =       5.437694 [THz] =     181.381956 [cm-1]
- (  0.142237   0.399726     0.000000   0.000000    -0.000000  -0.000000   )
- (  0.398187   0.146490    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.000000  -0.000000    -0.160798  -0.515668     0.001791  -0.167971   )
- ( -0.000000  -0.000000     0.513925   0.166286     0.167980   0.000000   )
-     freq (    5) =       6.855724 [THz] =     228.682345 [cm-1]
- (  0.000000   0.000000     0.535309  -0.061069    -0.305473  -0.086750   )
- ( -0.000000   0.000000     0.488816   0.226592    -0.317248  -0.013897   )
- ( -0.322395   0.070263    -0.000000  -0.000000    -0.000000  -0.000000   )
- (  0.283846   0.168247    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    6) =       6.855807 [THz] =     228.685093 [cm-1]
- ( -0.245973  -0.219924     0.000000  -0.000000    -0.000000  -0.000000   )
- (  0.290927  -0.155664     0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.000000   0.000000     0.435801   0.316784     0.308608   0.074947   )
- (  0.000000   0.000000     0.498251  -0.204989     0.317579   0.000000   )
-     freq (    7) =      11.045957 [THz] =     368.453481 [cm-1]
- (  0.000000  -0.000000    -0.224130  -0.100003     0.466708   0.129685   )
- (  0.000000   0.000000     0.232679  -0.078071    -0.476986   0.084377   )
- ( -0.422256  -0.163799     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.436006   0.122593    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    8) =      11.046049 [THz] =     368.456530 [cm-1]
- ( -0.451688   0.033435    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.450705  -0.044771     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.000000  -0.000000    -0.243572   0.030242    -0.484221  -0.012167   )
- ( -0.000000   0.000000     0.242735   0.036351     0.484374   0.000000   )
-     freq (    9) =      12.282736 [THz] =     409.707979 [cm-1]
- ( -0.187751  -0.426681    -0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.311558   0.346754     0.000000   0.000000     0.000000   0.000000   )
- ( -0.000000   0.000000    -0.240694  -0.337182     0.316616   0.104030   )
- ( -0.000000  -0.000000     0.333919  -0.245201    -0.333268   0.000000   )
-     freq (   10) =      12.282764 [THz] =     409.708895 [cm-1]
- (  0.000000   0.000000    -0.381281   0.162031    -0.324362  -0.076468   )
- (  0.000000  -0.000000     0.313873   0.270395     0.332247   0.025887   )
- ( -0.382820   0.266010     0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.283690  -0.369909    -0.000000   0.000000     0.000000   0.000000   )
-     freq (   11) =      12.580896 [THz] =     419.653528 [cm-1]
- (  0.000000  -0.000000    -0.197350  -0.304337    -0.363106  -0.123630   )
- (  0.000000   0.000000     0.131935  -0.337878     0.330722  -0.194303   )
- ( -0.161698  -0.441764     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.069306   0.465294    -0.000000  -0.000000     0.000000   0.000000   )
-     freq (   12) =      12.580899 [THz] =     419.653611 [cm-1]
- (  0.134930  -0.450656     0.000000   0.000000     0.000000   0.000000   )
- (  0.295443   0.366075    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.000000   0.000000     0.178749  -0.315614    -0.355057   0.145167   )
- (  0.000000  -0.000000    -0.284897  -0.224493     0.383587   0.000000   )
+     freq (    1) =       3.603710 [THz] =     120.206817 [cm-1]
+ (  0.000021   0.000002    -0.232959  -0.015863    -0.597925  -0.143550   )
+ ( -0.000021   0.000003    -0.232416   0.022454    -0.593620   0.160426   )
+ (  0.258250   0.025788    -0.000019  -0.000003     0.000051  -0.000001   )
+ ( -0.257416   0.033092    -0.000019   0.000003     0.000051   0.000000   )
+     freq (    2) =       3.603846 [THz] =     120.211375 [cm-1]
+ (  0.258060   0.027911     0.000019   0.000001     0.000049   0.000012   )
+ ( -0.257166   0.035207     0.000019  -0.000002     0.000049  -0.000013   )
+ ( -0.000021  -0.000002    -0.231288  -0.032420     0.614636  -0.017411   )
+ (  0.000021  -0.000003    -0.230277   0.038956     0.614883   0.000000   )
+     freq (    3) =       5.437493 [THz] =     181.375238 [cm-1]
+ (  0.142165   0.399718    -0.000001  -0.000000     0.000000   0.000000   )
+ (  0.398139   0.146529     0.000000   0.000001    -0.000000  -0.000000   )
+ (  0.000000   0.000000    -0.160723  -0.515710     0.001838  -0.167993   )
+ (  0.000000   0.000000     0.513922   0.166354     0.168004   0.000000   )
+     freq (    4) =       5.438098 [THz] =     181.395425 [cm-1]
+ (  0.000000   0.000000     0.462161   0.279607    -0.163517  -0.038490   )
+ (  0.000000   0.000000    -0.278745  -0.462682     0.038185   0.163588   )
+ ( -0.354028  -0.233820    -0.000000  -0.000001     0.000000  -0.000000   )
+ ( -0.233160  -0.354463     0.000001   0.000000     0.000000   0.000000   )
+     freq (    5) =       6.855495 [THz] =     228.674706 [cm-1]
+ ( -0.245935  -0.219923    -0.000001   0.000000     0.000001   0.000000   )
+ (  0.290894  -0.155663    -0.000001  -0.000000     0.000001   0.000000   )
+ (  0.000001  -0.000000     0.435784   0.316815     0.308628   0.074961   )
+ ( -0.000001  -0.000000     0.498248  -0.205008     0.317601   0.000000   )
+     freq (    6) =       6.855948 [THz] =     228.689825 [cm-1]
+ ( -0.000001  -0.000000     0.532351  -0.082989    -0.308773  -0.074148   )
+ (  0.000001  -0.000000     0.497688   0.206375    -0.317550  -0.000878   )
+ ( -0.319241   0.083437     0.000001   0.000001     0.000001   0.000000   )
+ (  0.290502   0.156477     0.000001  -0.000000     0.000001   0.000000   )
+     freq (    7) =      11.046179 [THz] =     368.460855 [cm-1]
+ (  0.451724  -0.033440     0.000000   0.000000    -0.000000  -0.000000   )
+ (  0.450742   0.044773    -0.000000   0.000000     0.000000  -0.000000   )
+ (  0.000000   0.000000     0.243572  -0.030237     0.484188   0.012163   )
+ (  0.000000  -0.000000    -0.242736  -0.036344    -0.484340   0.000000   )
+     freq (    8) =      11.046232 [THz] =     368.462651 [cm-1]
+ ( -0.000000   0.000000     0.227550   0.091944    -0.471038  -0.112955   )
+ ( -0.000000  -0.000000    -0.229741   0.086325     0.473671  -0.101347   )
+ (  0.427832   0.148633    -0.000000   0.000000    -0.000000  -0.000000   )
+ (  0.431354  -0.138077     0.000000   0.000000     0.000000   0.000000   )
+     freq (    9) =      12.282771 [THz] =     409.709145 [cm-1]
+ ( -0.187696  -0.426745    -0.000001   0.000001    -0.000001  -0.000000   )
+ ( -0.311543   0.346817     0.000001   0.000001     0.000001   0.000000   )
+ ( -0.000001   0.000001    -0.240631  -0.337196     0.316591   0.104039   )
+ ( -0.000001  -0.000001     0.333876  -0.245218    -0.333248   0.000000   )
+     freq (   10) =      12.282951 [THz] =     409.715151 [cm-1]
+ (  0.000001   0.000002    -0.381891   0.160575    -0.324060  -0.077713   )
+ (  0.000001  -0.000001     0.312834   0.271588     0.332141   0.027144   )
+ ( -0.383840   0.264553     0.000001   0.000001    -0.000001  -0.000000   )
+ ( -0.282283  -0.370995    -0.000001   0.000001     0.000001   0.000000   )
+     freq (   11) =      12.580955 [THz] =     419.655479 [cm-1]
+ ( -0.134987   0.450616    -0.000001  -0.000001    -0.000002  -0.000000   )
+ ( -0.295433  -0.366054     0.000000  -0.000002     0.000001  -0.000001   )
+ ( -0.000001  -0.000002    -0.178793   0.315553     0.355130  -0.145142   )
+ ( -0.000000   0.000002     0.284885   0.224457    -0.383645   0.000000   )
+     freq (   12) =      12.581074 [THz] =     419.659465 [cm-1]
+ (  0.000001  -0.000002    -0.224631  -0.284788    -0.372983  -0.089527   )
+ (  0.000001   0.000002     0.100141  -0.348619     0.311357  -0.224028   )
+ ( -0.201841  -0.424930     0.000001  -0.000001    -0.000002   0.000001   )
+ ( -0.026007   0.469711    -0.000001  -0.000001     0.000002   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.5000      0.0716      0.0000
  **************************************************************************
-     freq (    1) =       3.601430 [THz] =     120.130763 [cm-1]
- (  0.000000   0.000000     0.223219   0.034416     0.576612   0.229714   )
- ( -0.000000   0.000000     0.225453  -0.013490     0.595491  -0.175046   )
- ( -0.247627  -0.049188    -0.000000  -0.000000     0.000000  -0.000000   )
- (  0.251131  -0.025925    -0.000000   0.000000     0.000000   0.000000   )
-     freq (    2) =       3.601754 [THz] =     120.141578 [cm-1]
- (  0.249786   0.036809    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.248268   0.045946    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.000000   0.000000    -0.221841  -0.042525     0.620252  -0.022764   )
- ( -0.000000   0.000000    -0.220132   0.050633     0.620669   0.000000   )
-     freq (    3) =       5.328702 [THz] =     177.746371 [cm-1]
- ( -0.000000  -0.000000     0.388311   0.373202    -0.157087  -0.081046   )
- ( -0.000000  -0.000000    -0.131537  -0.522267    -0.007514   0.176602   )
- ( -0.292226  -0.305441     0.000000   0.000000    -0.000000   0.000000   )
- ( -0.120340  -0.405227    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    4) =       5.328751 [THz] =     177.748012 [cm-1]
- (  0.057576   0.418774     0.000000   0.000000    -0.000000  -0.000000   )
- (  0.399726   0.137496    -0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.000000  -0.000000    -0.050922  -0.536163     0.034196  -0.173436   )
- ( -0.000000  -0.000000     0.516186   0.153676     0.176775   0.000000   )
-     freq (    5) =       6.958131 [THz] =     232.098275 [cm-1]
- ( -0.000000  -0.000000    -0.541804   0.053322     0.278321   0.112274   )
- (  0.000000  -0.000000    -0.471594  -0.272019     0.299853   0.012500   )
- (  0.329394  -0.070970     0.000000   0.000000     0.000000   0.000000   )
- ( -0.270810  -0.200497     0.000000  -0.000000     0.000000   0.000000   )
-     freq (    6) =       6.958198 [THz] =     232.100518 [cm-1]
- ( -0.214130  -0.260154     0.000000  -0.000000    -0.000000  -0.000000   )
- (  0.278914  -0.189047     0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.000000   0.000000     0.391588   0.378213     0.287905   0.084808   )
- (  0.000000   0.000000     0.482500  -0.252151     0.300137   0.000000   )
-     freq (    7) =      11.027560 [THz] =     367.839798 [cm-1]
- (  0.000000  -0.000000    -0.208227  -0.128729     0.454594   0.172824   )
- (  0.000000   0.000000     0.223131  -0.100708    -0.473133   0.112558   )
- ( -0.398232  -0.212034     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.422317   0.158730    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    8) =      11.027647 [THz] =     367.842716 [cm-1]
- (  0.449159  -0.042571     0.000000   0.000000    -0.000000  -0.000000   )
- (  0.447597   0.056682    -0.000000   0.000000     0.000000  -0.000000   )
- (  0.000000   0.000000     0.241733  -0.038750     0.486080   0.015301   )
- (  0.000000  -0.000000    -0.240394  -0.046337    -0.486321   0.000000   )
-     freq (    9) =      12.256802 [THz] =     408.842892 [cm-1]
- ( -0.186610  -0.435238    -0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.314684   0.353878     0.000000   0.000000     0.000000  -0.000000   )
- ( -0.000000   0.000000    -0.235984  -0.349406     0.296936   0.098994   )
- ( -0.000000  -0.000000     0.334378  -0.256836    -0.313003   0.000000   )
-     freq (   10) =      12.256828 [THz] =     408.843787 [cm-1]
- (  0.000000   0.000000    -0.395745   0.145476    -0.298760  -0.093300   )
- (  0.000000  -0.000000     0.335363   0.255556     0.312987  -0.001191   )
- ( -0.405873   0.243982     0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.316037  -0.352677    -0.000000   0.000000     0.000000   0.000000   )
-     freq (   11) =      12.642995 [THz] =     421.724917 [cm-1]
- (  0.000000  -0.000000    -0.169222  -0.310139    -0.364675  -0.161131   )
- (  0.000000   0.000000     0.114951  -0.334079     0.332578  -0.219870   )
- ( -0.128590  -0.446868     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.052017   0.462083    -0.000000  -0.000000     0.000000   0.000000   )
-     freq (   12) =      12.643002 [THz] =     421.725146 [cm-1]
- (  0.148186  -0.440753     0.000000   0.000000     0.000000   0.000000   )
- (  0.298213   0.356779    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.000000   0.000000     0.182739  -0.302364    -0.371445   0.144874   )
- (  0.000000  -0.000000    -0.280118  -0.215295     0.398698   0.000000   )
+     freq (    1) =       3.602373 [THz] =     120.162236 [cm-1]
+ (  0.000014   0.000002    -0.224996  -0.019865    -0.590304  -0.191802   )
+ ( -0.000014   0.000003    -0.224116   0.028105    -0.582871   0.213327   )
+ (  0.250288   0.033018    -0.000012  -0.000002     0.000034  -0.000001   )
+ ( -0.248909   0.042177    -0.000012   0.000003     0.000034   0.000000   )
+     freq (    2) =       3.602527 [THz] =     120.167354 [cm-1]
+ ( -0.249792  -0.036799    -0.000012  -0.000001    -0.000033  -0.000011   )
+ (  0.248274  -0.045935    -0.000012   0.000002    -0.000032   0.000012   )
+ (  0.000014   0.000002     0.221883   0.042523    -0.620235   0.022763   )
+ ( -0.000014   0.000002     0.220175  -0.050632    -0.620652   0.000000   )
+     freq (    3) =       5.328548 [THz] =     177.741237 [cm-1]
+ (  0.057520   0.418750    -0.000001  -0.000000     0.000000   0.000000   )
+ (  0.399681   0.137533     0.000000   0.000001    -0.000000  -0.000000   )
+ (  0.000000   0.000000    -0.050856  -0.536186     0.034242  -0.173452   )
+ (  0.000000   0.000000     0.516184   0.153740     0.176800   0.000000   )
+     freq (    4) =       5.329154 [THz] =     177.761452 [cm-1]
+ ( -0.000000  -0.000001    -0.444319  -0.304383     0.168278   0.054147   )
+ ( -0.000001  -0.000000     0.215491   0.493591    -0.021569  -0.175454   )
+ (  0.338402   0.253312     0.000000   0.000001    -0.000000   0.000000   )
+ (  0.185227   0.379965    -0.000001  -0.000000    -0.000000   0.000000   )
+     freq (    5) =       6.957932 [THz] =     232.091632 [cm-1]
+ ( -0.214094  -0.260143    -0.000001   0.000000     0.000000   0.000000   )
+ (  0.278882  -0.189038    -0.000001  -0.000000     0.000000  -0.000000   )
+ (  0.000000  -0.000000     0.391573   0.378239     0.287924   0.084822   )
+ ( -0.000000  -0.000000     0.482500  -0.252168     0.300158   0.000000   )
+     freq (    6) =       6.958394 [THz] =     232.107028 [cm-1]
+ (  0.000000   0.000000    -0.536821   0.090659     0.285416   0.092767   )
+ ( -0.000000   0.000000    -0.489263  -0.238785     0.299999  -0.008256   )
+ (  0.323697  -0.093576    -0.000001  -0.000000    -0.000000  -0.000000   )
+ ( -0.284015  -0.181305    -0.000001   0.000000    -0.000000   0.000000   )
+     freq (    7) =      11.027777 [THz] =     367.847052 [cm-1]
+ ( -0.449195   0.042574    -0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.447633  -0.056685     0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.000000  -0.000000    -0.241731   0.038742    -0.486048  -0.015299   )
+ ( -0.000000   0.000000     0.240393   0.046328     0.486288   0.000000   )
+     freq (    8) =      11.027835 [THz] =     367.848972 [cm-1]
+ (  0.000000  -0.000000    -0.214321  -0.118296     0.462569   0.150182   )
+ (  0.000000   0.000000     0.217884  -0.111597    -0.467001   0.135775   )
+ ( -0.408210  -0.192126     0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.413968   0.179384    -0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    9) =      12.256836 [THz] =     408.844030 [cm-1]
+ (  0.186570   0.435285     0.000001  -0.000000     0.000001   0.000000   )
+ (  0.314674  -0.353923    -0.000001  -0.000001    -0.000001  -0.000000   )
+ (  0.000001  -0.000001     0.235936   0.349408    -0.296926  -0.099003   )
+ (  0.000001   0.000001    -0.334343   0.256841     0.312997   0.000000   )
+     freq (   10) =      12.257022 [THz] =     408.850242 [cm-1]
+ ( -0.000001  -0.000001     0.397348  -0.141021     0.297692   0.096655   )
+ ( -0.000001   0.000001    -0.332472  -0.259296    -0.312981  -0.002311   )
+ (  0.408594  -0.239409    -0.000001  -0.000001     0.000001   0.000000   )
+ (  0.312069   0.356200     0.000001  -0.000001    -0.000001   0.000000   )
+     freq (   11) =      12.643071 [THz] =     421.727442 [cm-1]
+ (  0.148220  -0.440728     0.000001   0.000001     0.000001   0.000000   )
+ (  0.298206   0.356768    -0.000000   0.000001    -0.000001   0.000001   )
+ (  0.000001   0.000001     0.182760  -0.302316    -0.371497   0.144860   )
+ (  0.000000  -0.000001    -0.280102  -0.215265     0.398741   0.000000   )
+     freq (   12) =      12.643180 [THz] =     421.731079 [cm-1]
+ ( -0.000000   0.000001     0.199883   0.291315     0.379173   0.123192   )
+ ( -0.000001  -0.000001    -0.080367   0.344034    -0.308492   0.252550   )
+ (  0.173377   0.431479    -0.000001   0.000001     0.000001  -0.000000   )
+ (  0.004742  -0.464985     0.000001   0.000001    -0.000001   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.5000      0.0895      0.0000
  **************************************************************************
-     freq (    1) =       3.599850 [THz] =     120.078059 [cm-1]
- (  0.000000   0.000000     0.212247   0.040474     0.557958   0.287722   )
- ( -0.000000   0.000000     0.215603  -0.014226     0.588944  -0.217360   )
- ( -0.236105  -0.058879    -0.000000  -0.000000     0.000000  -0.000000   )
- (  0.241532  -0.029577    -0.000000   0.000000     0.000000   0.000000   )
-     freq (    2) =       3.600188 [THz] =     120.089357 [cm-1]
- (  0.239094   0.045341    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.236854   0.055874    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.000000   0.000000    -0.209729  -0.052068     0.627144  -0.027772   )
- ( -0.000000   0.000000    -0.207220   0.061295     0.627759   0.000000   )
-     freq (    3) =       5.209657 [THz] =     173.775450 [cm-1]
- (  0.000000  -0.000000     0.377238   0.383204    -0.152979  -0.093500   )
- ( -0.000000  -0.000000    -0.094876  -0.529295    -0.012051   0.178884   )
- ( -0.283994  -0.313127    -0.000000   0.000000    -0.000000   0.000000   )
- ( -0.091539  -0.412700    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    4) =       5.209715 [THz] =     173.777379 [cm-1]
- (  0.007850  -0.422652    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.405595  -0.119118     0.000000   0.000000     0.000000  -0.000000   )
- (  0.000000   0.000000    -0.031960   0.536778    -0.053713   0.171074   )
- (  0.000000   0.000000    -0.521703  -0.130302    -0.179308   0.000000   )
-     freq (    5) =       7.068509 [THz] =     235.780095 [cm-1]
- (  0.000000   0.000000     0.549361  -0.030922    -0.247207  -0.136004   )
- ( -0.000000   0.000000     0.454421   0.310249    -0.281925  -0.011241   )
- ( -0.337617   0.060446    -0.000000  -0.000000    -0.000000  -0.000000   )
- (  0.257863   0.226153    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    6) =       7.068563 [THz] =     235.781870 [cm-1]
- ( -0.184633  -0.289041     0.000000  -0.000000    -0.000000  -0.000000   )
- (  0.266656  -0.215705     0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.000000   0.000000     0.349971   0.424578     0.267650   0.089348   )
- (  0.000000   0.000000     0.466404  -0.291913     0.282170   0.000000   )
-     freq (    7) =      11.005346 [THz] =     367.098816 [cm-1]
- (  0.000000  -0.000000    -0.189595  -0.154029     0.438414   0.215309   )
- (  0.000000   0.000000     0.212206  -0.120996    -0.467691   0.140816   )
- ( -0.369498  -0.255412     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.406251   0.191636    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    8) =      11.005428 [THz] =     367.101579 [cm-1]
- (  0.446384  -0.050150     0.000000   0.000000    -0.000000  -0.000000   )
- (  0.444260   0.066379    -0.000000   0.000000     0.000000  -0.000000   )
- (  0.000000   0.000000     0.239926  -0.045975     0.488090   0.017793   )
- (  0.000000  -0.000000    -0.238092  -0.054685    -0.488414   0.000000   )
-     freq (    9) =      12.238384 [THz] =     408.228543 [cm-1]
- (  0.186767   0.441910     0.000000  -0.000000     0.000000   0.000000   )
- (  0.317093  -0.360026    -0.000000  -0.000000    -0.000000   0.000000   )
- (  0.000000  -0.000000     0.231524   0.359770    -0.279450  -0.093293   )
- (  0.000000   0.000000    -0.333535   0.267940     0.294612   0.000000   )
-     freq (   10) =      12.238408 [THz] =     408.229343 [cm-1]
- (  0.000000   0.000000    -0.408535   0.127044    -0.274098  -0.107972   )
- (  0.000000  -0.000000     0.355780   0.237616     0.293460  -0.025865   )
- ( -0.426987   0.218755     0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.347484  -0.330797    -0.000000   0.000000     0.000000   0.000000   )
-     freq (   11) =      12.704428 [THz] =     423.774107 [cm-1]
- ( -0.000000   0.000000     0.141918   0.313931     0.360345   0.197347   )
- ( -0.000000  -0.000000    -0.096449   0.330743    -0.329078   0.245972   )
- (  0.098235   0.450402    -0.000000   0.000000     0.000000  -0.000000   )
- (  0.034043  -0.459732     0.000000   0.000000    -0.000000   0.000000   )
-     freq (   12) =      12.704438 [THz] =     423.774431 [cm-1]
- (  0.161634  -0.431720     0.000000   0.000000     0.000000   0.000000   )
- (  0.302496   0.347857    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.000000   0.000000     0.185347  -0.290406    -0.384877   0.143781   )
- (  0.000000  -0.000000    -0.275255  -0.207179     0.410857   0.000000   )
+     freq (    1) =       3.600693 [THz] =     120.106200 [cm-1]
+ (  0.000007   0.000001    -0.214895  -0.022664    -0.579984  -0.240237   )
+ ( -0.000007   0.000002    -0.213682   0.032150    -0.568786   0.265664   )
+ (  0.240185   0.039014    -0.000006  -0.000002     0.000019  -0.000001   )
+ ( -0.238224   0.049603    -0.000006   0.000002     0.000019   0.000000   )
+     freq (    2) =       3.600865 [THz] =     120.111915 [cm-1]
+ ( -0.239105  -0.045332    -0.000007  -0.000001    -0.000018  -0.000007   )
+ (  0.236866  -0.055865    -0.000007   0.000001    -0.000018   0.000008   )
+ (  0.000007   0.000001     0.209770   0.052067    -0.627127   0.027770   )
+ ( -0.000007   0.000002     0.207261  -0.061296    -0.627741   0.000000   )
+     freq (    3) =       5.209515 [THz] =     173.770704 [cm-1]
+ ( -0.007891   0.422620    -0.000000  -0.000000     0.000000   0.000000   )
+ (  0.405552   0.119155     0.000000   0.000001    -0.000000  -0.000000   )
+ (  0.000000   0.000000     0.032015  -0.536791     0.053757  -0.171088   )
+ (  0.000000   0.000000     0.521704   0.130364     0.179334   0.000000   )
+     freq (    4) =       5.210127 [THz] =     173.791114 [cm-1]
+ (  0.000000  -0.000000    -0.432814  -0.319107     0.165797   0.068270   )
+ ( -0.000000  -0.000000     0.176940   0.507789    -0.016221  -0.178567   )
+ (  0.329699   0.264560    -0.000000   0.000001    -0.000000   0.000000   )
+ (  0.155304   0.393159    -0.000001  -0.000000    -0.000000   0.000000   )
+     freq (    5) =       7.068337 [THz] =     235.774349 [cm-1]
+ ( -0.184600  -0.289020    -0.000000   0.000000     0.000000   0.000000   )
+ (  0.266624  -0.215689    -0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.000000  -0.000000     0.349960   0.424600     0.267670   0.089362   )
+ ( -0.000000  -0.000000     0.466408  -0.291926     0.282192   0.000000   )
+     freq (    6) =       7.068806 [THz] =     235.789985 [cm-1]
+ (  0.000000   0.000000    -0.542634   0.091127     0.260659   0.108010   )
+ ( -0.000000   0.000000    -0.485767  -0.258429     0.281455  -0.019818   )
+ (  0.328921  -0.097192    -0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.281152  -0.196440    -0.000000   0.000000    -0.000000   0.000000   )
+     freq (    7) =      11.005559 [THz] =     367.105937 [cm-1]
+ ( -0.446420   0.050151    -0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.444296  -0.066384     0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.000000  -0.000000    -0.239922   0.045963    -0.488060  -0.017795   )
+ ( -0.000000   0.000000     0.238088   0.054675     0.488384   0.000000   )
+     freq (    8) =      11.005621 [THz] =     367.108006 [cm-1]
+ ( -0.000000   0.000000     0.199052   0.141589    -0.451284  -0.186837   )
+ ( -0.000000  -0.000000    -0.204029   0.134317     0.457729  -0.170438   )
+ (  0.385074   0.231266    -0.000000   0.000000    -0.000000  -0.000000   )
+ (  0.393165  -0.217226     0.000000   0.000000     0.000000   0.000000   )
+     freq (    9) =      12.238417 [THz] =     408.229663 [cm-1]
+ (  0.186735   0.441947     0.000001  -0.000000     0.000000   0.000000   )
+ (  0.317086  -0.360060    -0.000001  -0.000000    -0.000001   0.000000   )
+ (  0.000001  -0.000000     0.231484   0.359765    -0.279449  -0.093303   )
+ (  0.000001   0.000001    -0.333505   0.267937     0.294613   0.000000   )
+     freq (   10) =      12.238607 [THz] =     408.235978 [cm-1]
+ ( -0.000000  -0.000001     0.410658  -0.119980     0.272199   0.112687   )
+ ( -0.000001   0.000001    -0.351633  -0.243699    -0.293866   0.020814   )
+ (  0.430699  -0.211359    -0.000000  -0.000001     0.000000   0.000000   )
+ (  0.341745   0.336726     0.000001  -0.000000    -0.000001   0.000000   )
+     freq (   11) =      12.704519 [THz] =     423.777142 [cm-1]
+ (  0.161653  -0.431705     0.000000   0.000001     0.000001   0.000000   )
+ (  0.302492   0.347849    -0.000000   0.000001    -0.000001   0.000001   )
+ (  0.000000   0.000001     0.185353  -0.290366    -0.384915   0.143776   )
+ ( -0.000000  -0.000001    -0.275238  -0.207153     0.410891   0.000000   )
+     freq (   12) =      12.704620 [THz] =     423.780511 [cm-1]
+ (  0.000000  -0.000001    -0.175021  -0.296744    -0.379569  -0.157219   )
+ (  0.000001   0.000001     0.060109  -0.339229     0.300549  -0.280107   )
+ ( -0.146358  -0.437150     0.000000  -0.000001    -0.000001   0.000000   )
+ (  0.015877   0.460726    -0.000001  -0.000000     0.000001   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.5000      0.1075      0.0000
  **************************************************************************
-     freq (    1) =       3.597782 [THz] =     120.009106 [cm-1]
- (  0.000000   0.000000     0.199199   0.044641     0.533786   0.345713   )
- ( -0.000000   0.000000     0.203716  -0.013147     0.581020  -0.258573   )
- ( -0.222336  -0.066703    -0.000000  -0.000000     0.000000  -0.000000   )
- (  0.230000  -0.031346    -0.000000   0.000000     0.000000   0.000000   )
-     freq (    2) =       3.598135 [THz] =     120.020853 [cm-1]
- (  0.225914   0.053432    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.222899   0.064869    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.000000   0.000000    -0.194851  -0.060962     0.635119  -0.032391   )
- ( -0.000000   0.000000    -0.191493   0.070807     0.635944   0.000000   )
-     freq (    3) =       5.085631 [THz] =     169.638381 [cm-1]
- (  0.000000  -0.000000     0.374210   0.386039    -0.143965  -0.101295   )
- ( -0.000000  -0.000000    -0.080943  -0.531514    -0.006456   0.175912   )
- ( -0.283546  -0.315525    -0.000000   0.000000    -0.000000   0.000000   )
- ( -0.079657  -0.416664    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    4) =       5.085693 [THz] =     169.640474 [cm-1]
- ( -0.059407   0.420023     0.000000   0.000000    -0.000000  -0.000000   )
- (  0.413443   0.094937    -0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.000000  -0.000000     0.095340  -0.529119     0.063043  -0.164380   )
- ( -0.000000  -0.000000     0.528172   0.100453     0.176055   0.000000   )
-     freq (    5) =       7.181641 [THz] =     239.553751 [cm-1]
- (  0.000000   0.000000     0.555484   0.024866    -0.206541  -0.164325   )
- ( -0.000000   0.000000     0.423138   0.360742    -0.263120  -0.020736   )
- ( -0.347003   0.027321    -0.000000  -0.000000    -0.000000  -0.000000   )
- (  0.235095   0.256686    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    6) =       7.181681 [THz] =     239.555101 [cm-1]
- ( -0.157995  -0.310147     0.000000   0.000000    -0.000000  -0.000000   )
- (  0.254522  -0.237428     0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.000000   0.000000     0.311411   0.460650     0.248043   0.090256   )
- (  0.000000   0.000000     0.450153  -0.326400     0.263953   0.000000   )
-     freq (    7) =      10.980184 [THz] =     366.259510 [cm-1]
- (  0.000000  -0.000000    -0.169150  -0.175724     0.417943   0.256757   )
- (  0.000000   0.000000     0.200595  -0.138751    -0.460508   0.168917   )
- ( -0.337188  -0.293621     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.388651   0.221042    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    8) =      10.980262 [THz] =     366.262111 [cm-1]
- ( -0.443604   0.055981    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.441009  -0.073686     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.000000  -0.000000    -0.238379   0.051695    -0.490102  -0.019626   )
- ( -0.000000   0.000000     0.236120   0.061192     0.490495   0.000000   )
-     freq (    9) =      12.227197 [THz] =     407.855378 [cm-1]
- (  0.186601   0.448038     0.000000  -0.000000     0.000000   0.000000   )
- (  0.318289  -0.366401    -0.000000  -0.000000    -0.000000   0.000000   )
- (  0.000000  -0.000000     0.226050   0.369232    -0.263368  -0.087455   )
- (  0.000000   0.000000    -0.330893   0.279179     0.277509   0.000000   )
-     freq (   10) =      12.227216 [THz] =     407.856023 [cm-1]
- (  0.000000   0.000000    -0.419569   0.106751    -0.249668  -0.121117   )
- (  0.000000  -0.000000     0.373401   0.219102     0.273487  -0.046995   )
- ( -0.446299   0.190736     0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.375749  -0.307206    -0.000000   0.000000     0.000000   0.000000   )
-     freq (   11) =      12.763357 [THz] =     425.739779 [cm-1]
- ( -0.000000   0.000000     0.115577   0.315919     0.351082   0.232476   )
- ( -0.000000  -0.000000    -0.078373   0.327140    -0.321929   0.271413   )
- (  0.070086   0.452351    -0.000000   0.000000     0.000000  -0.000000   )
- (  0.017451  -0.457416     0.000000   0.000000    -0.000000   0.000000   )
-     freq (   12) =      12.763368 [THz] =     425.740142 [cm-1]
- (  0.176437  -0.422374     0.000000   0.000000     0.000000   0.000000   )
- (  0.308168   0.338470    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.000000   0.000000     0.187905  -0.279016    -0.396574   0.141567   )
- (  0.000000  -0.000000    -0.270771  -0.199602     0.421085   0.000000   )
+     freq (    1) =       3.598537 [THz] =     120.034266 [cm-1]
+ (  0.000002   0.000001    -0.202760  -0.023839    -0.566638  -0.288716   )
+ ( -0.000002   0.000001    -0.201282   0.034137    -0.551195   0.317207   )
+ (  0.228038   0.043388    -0.000002  -0.000001     0.000007  -0.000000   )
+ ( -0.225532   0.054948    -0.000002   0.000001     0.000007   0.000000   )
+     freq (    2) =       3.598726 [THz] =     120.040567 [cm-1]
+ ( -0.225929  -0.053425    -0.000002  -0.000000    -0.000006  -0.000003   )
+ (  0.222915  -0.064862    -0.000002   0.000000    -0.000006   0.000003   )
+ (  0.000002   0.000000     0.194891   0.060962    -0.635102   0.032389   )
+ ( -0.000002   0.000001     0.191533  -0.070809    -0.635927   0.000000   )
+     freq (    3) =       5.085498 [THz] =     169.633970 [cm-1]
+ ( -0.059437   0.419988    -0.000000  -0.000000     0.000000   0.000000   )
+ (  0.413403   0.094978     0.000000   0.000000    -0.000000  -0.000000   )
+ (  0.000000   0.000000     0.095387  -0.529126     0.063084  -0.164391   )
+ (  0.000000   0.000000     0.528176   0.100515     0.176080   0.000000   )
+     freq (    4) =       5.086121 [THz] =     169.654742 [cm-1]
+ (  0.000000  -0.000000    -0.425580  -0.328548     0.156993   0.079656   )
+ ( -0.000000  -0.000000     0.156145   0.514471    -0.018762  -0.175042   )
+ (  0.325752   0.271720    -0.000000   0.000000    -0.000000   0.000000   )
+ (  0.138440   0.400974    -0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    5) =       7.181489 [THz] =     239.548693 [cm-1]
+ ( -0.157966  -0.310119    -0.000000   0.000000     0.000000   0.000000   )
+ (  0.254492  -0.237404    -0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.000000  -0.000000     0.311404   0.460670     0.248064   0.090270   )
+ ( -0.000000  -0.000000     0.450162  -0.326410     0.263978   0.000000   )
+     freq (    6) =       7.181964 [THz] =     239.564536 [cm-1]
+ (  0.000000   0.000000    -0.549298   0.086346     0.235151   0.119870   )
+ ( -0.000000   0.000000    -0.486546  -0.269177     0.261979  -0.032124   )
+ (  0.334588  -0.095930    -0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.281529  -0.204678    -0.000000   0.000000    -0.000000   0.000000   )
+     freq (    7) =      10.980393 [THz] =     366.266499 [cm-1]
+ ( -0.443640   0.055978    -0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.441044  -0.073693     0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.000000  -0.000000    -0.238372   0.051680    -0.490074  -0.019634   )
+ ( -0.000000   0.000000     0.236113   0.061180     0.490467   0.000000   )
+     freq (    8) =      10.980460 [THz] =     366.268728 [cm-1]
+ (  0.000000  -0.000000    -0.182619  -0.161673     0.437088   0.222612   )
+ (  0.000000   0.000000     0.188887  -0.154304    -0.445572   0.205104   )
+ ( -0.359528  -0.265801     0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.369786   0.251334    -0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    9) =      12.227229 [THz] =     407.856470 [cm-1]
+ (  0.186574   0.448070     0.000000  -0.000000     0.000000   0.000000   )
+ (  0.318287  -0.366429    -0.000000  -0.000000    -0.000000   0.000000   )
+ (  0.000000  -0.000000     0.226015   0.369224    -0.263371  -0.087467   )
+ (  0.000000   0.000000    -0.330867   0.279170     0.277516   0.000000   )
+     freq (   10) =      12.227419 [THz] =     407.862804 [cm-1]
+ (  0.000000   0.000000    -0.421553   0.098592    -0.247279  -0.125940   )
+ (  0.000000  -0.000000     0.369085   0.226283     0.274353  -0.041695   )
+ ( -0.449917   0.182041     0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.369737  -0.314418    -0.000000   0.000000     0.000000   0.000000   )
+     freq (   11) =      12.763461 [THz] =     425.743228 [cm-1]
+ (  0.176447  -0.422365     0.000000   0.000000     0.000000   0.000000   )
+ (  0.308168   0.338465    -0.000000   0.000000    -0.000000   0.000000   )
+ (  0.000000   0.000000     0.187902  -0.278983    -0.396603   0.141569   )
+ ( -0.000000  -0.000000    -0.270754  -0.199577     0.421113   0.000000   )
+     freq (   12) =      12.763556 [THz] =     425.746405 [cm-1]
+ ( -0.000000   0.000000     0.150645   0.300774     0.375175   0.191159   )
+ ( -0.000000  -0.000000    -0.040756   0.333913    -0.289068   0.306165   )
+ (  0.120926   0.441498    -0.000000   0.000000     0.000000  -0.000000   )
+ ( -0.034545  -0.456454     0.000000   0.000000    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.5000      0.1254      0.0000
  **************************************************************************
-     freq (    1) =       3.594931 [THz] =     119.913982 [cm-1]
- (  0.000000   0.000000     0.184341   0.046384     0.503290   0.403362   )
- ( -0.000000   0.000000     0.189834  -0.009804     0.571882  -0.298249   )
- ( -0.206531  -0.072186    -0.000000  -0.000000     0.000000  -0.000000   )
- (  0.216601  -0.030819    -0.000000   0.000000     0.000000   0.000000   )
-     freq (    2) =       3.595295 [THz] =     119.926130 [cm-1]
- (  0.210129   0.061000    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.206329   0.072824    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.000000   0.000000    -0.177093  -0.069141     0.643928  -0.036596   )
- ( -0.000000   0.000000    -0.172885   0.079078     0.644967   0.000000   )
-     freq (    3) =       4.960017 [THz] =     165.448347 [cm-1]
- (  0.000000  -0.000000     0.375857   0.385259    -0.130549  -0.104866   )
- ( -0.000000  -0.000000    -0.081637  -0.532004     0.005231   0.167369   )
- ( -0.287755  -0.315380    -0.000000   0.000000    -0.000000   0.000000   )
- ( -0.078818  -0.419589    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    4) =       4.960081 [THz] =     165.450480 [cm-1]
- ( -0.100336   0.414963     0.000000   0.000000    -0.000000  -0.000000   )
- (  0.421830   0.065735    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.000000  -0.000000     0.143902  -0.518634     0.063958  -0.154788   )
- ( -0.000000  -0.000000     0.534281   0.065060     0.167481   0.000000   )
-     freq (    5) =       7.294092 [THz] =     243.304713 [cm-1]
- (  0.000000   0.000000     0.532436   0.179122    -0.129941  -0.208321   )
- ( -0.000000   0.000000     0.316565   0.464068    -0.235718  -0.068697   )
- ( -0.345164  -0.070760    -0.000000  -0.000000    -0.000000  -0.000000   )
- (  0.161555   0.313122    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    6) =       7.294121 [THz] =     243.305684 [cm-1]
- (  0.133927   0.325892    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.242699   0.255420    -0.000000  -0.000000     0.000000   0.000000   )
- (  0.000000   0.000000    -0.275328  -0.489656    -0.228928  -0.088780   )
- ( -0.000000  -0.000000    -0.433745   0.356978    -0.245540   0.000000   )
-     freq (    7) =      10.952958 [THz] =     365.351349 [cm-1]
- (  0.000000  -0.000000    -0.147388  -0.194071     0.392611   0.297288   )
- (  0.000000   0.000000     0.189132  -0.153675    -0.451817   0.195923   )
- ( -0.301823  -0.327096     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.370662   0.246371    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    8) =      10.953031 [THz] =     365.353799 [cm-1]
- ( -0.441022   0.059976    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.438091  -0.078575     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.000000  -0.000000    -0.237241   0.055769    -0.492011  -0.020827   )
- ( -0.000000   0.000000     0.234670   0.065753     0.492452   0.000000   )
-     freq (    9) =      12.222749 [THz] =     407.707014 [cm-1]
- ( -0.185152  -0.454271    -0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.317967   0.373551     0.000000   0.000000     0.000000  -0.000000   )
- ( -0.000000   0.000000    -0.218907  -0.378259     0.248330   0.081789   )
- ( -0.000000  -0.000000     0.326250  -0.290794    -0.261452   0.000000   )
-     freq (   10) =      12.222762 [THz] =     407.707467 [cm-1]
- ( -0.000000  -0.000000     0.428418  -0.086378     0.225698   0.131945   )
- ( -0.000000   0.000000    -0.388526  -0.200126    -0.253158   0.065271   )
- (  0.463034  -0.162010    -0.000000  -0.000000     0.000000   0.000000   )
- (  0.401165   0.282338     0.000000  -0.000000    -0.000000   0.000000   )
-     freq (   11) =      12.818120 [THz] =     427.566471 [cm-1]
- (  0.000000  -0.000000    -0.089222  -0.316626    -0.336443  -0.267600   )
- (  0.000000   0.000000     0.062746  -0.322917     0.313172  -0.294493   )
- ( -0.042276  -0.452987     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.004689   0.454931    -0.000000  -0.000000     0.000000   0.000000   )
-     freq (   12) =      12.818131 [THz] =     427.566824 [cm-1]
- (  0.192922  -0.412021     0.000000   0.000000     0.000000   0.000000   )
- (  0.315053   0.328210    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.000000   0.000000     0.191000  -0.267818    -0.407113   0.138099   )
- (  0.000000  -0.000000    -0.266910  -0.192268     0.429898   0.000000   )
+     freq (    1) =       3.595617 [THz] =     119.936869 [cm-1]
+ ( -0.000001  -0.000000    -0.188721  -0.022899    -0.549930  -0.336997   )
+ (  0.000001  -0.000000    -0.187118   0.033572    -0.529920   0.367661   )
+ (  0.213964   0.045706     0.000001   0.000000    -0.000003   0.000000   )
+ ( -0.211026   0.057774     0.000001  -0.000000    -0.000003   0.000000   )
+     freq (    2) =       3.595822 [THz] =     119.943717 [cm-1]
+ (  0.210149   0.060996    -0.000001  -0.000000    -0.000003  -0.000002   )
+ ( -0.206349   0.072821    -0.000001   0.000000    -0.000002   0.000002   )
+ (  0.000001   0.000000    -0.177131  -0.069144     0.643911  -0.036593   )
+ ( -0.000001   0.000000    -0.172923   0.079083     0.644950   0.000000   )
+     freq (    3) =       4.959890 [THz] =     165.444120 [cm-1]
+ ( -0.100360   0.414926     0.000000   0.000000    -0.000000  -0.000000   )
+ (  0.421793   0.065779    -0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.000000  -0.000000     0.143947  -0.518638     0.063997  -0.154799   )
+ ( -0.000000  -0.000000     0.534289   0.065124     0.167506   0.000000   )
+     freq (    4) =       4.960528 [THz] =     165.465405 [cm-1]
+ (  0.000000  -0.000000     0.422073   0.333990    -0.142922  -0.087291   )
+ ( -0.000000  -0.000000    -0.149072  -0.517177     0.026600   0.165344   )
+ ( -0.325742  -0.275954    -0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.131883  -0.406036    -0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    5) =       7.293952 [THz] =     243.300062 [cm-1]
+ ( -0.133902  -0.325858     0.000000  -0.000000    -0.000000  -0.000000   )
+ (  0.242670  -0.255391     0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.000000   0.000000     0.275322   0.489675     0.228950   0.088796   )
+ (  0.000000   0.000000     0.433757  -0.356986     0.245566   0.000000   )
+     freq (    6) =       7.294433 [THz] =     243.316086 [cm-1]
+ (  0.000000   0.000000     0.556376  -0.077601    -0.209323  -0.128338   )
+ ( -0.000000   0.000000     0.490537   0.273769    -0.241586   0.043848   )
+ ( -0.340408   0.090885    -0.000000  -0.000000    -0.000000  -0.000000   )
+ (  0.284411   0.207962    -0.000000   0.000000    -0.000000   0.000000   )
+     freq (    7) =      10.953164 [THz] =     365.358219 [cm-1]
+ ( -0.441059   0.059971     0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.438126  -0.078583    -0.000000   0.000000     0.000000  -0.000000   )
+ (  0.000000   0.000000    -0.237231   0.055750    -0.491985  -0.020840   )
+ (  0.000000  -0.000000     0.234659   0.065740     0.492427   0.000000   )
+     freq (    8) =      10.953235 [THz] =     365.360602 [cm-1]
+ (  0.000000  -0.000000     0.165770   0.178618    -0.419968  -0.257201   )
+ (  0.000000   0.000000    -0.173083   0.171541     0.430341  -0.239442   )
+ (  0.332552   0.295803     0.000000  -0.000000     0.000000   0.000000   )
+ (  0.344613  -0.281660    -0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    9) =      12.222780 [THz] =     407.708059 [cm-1]
+ ( -0.185126  -0.454300     0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.317967   0.373573    -0.000000  -0.000000    -0.000000   0.000000   )
+ (  0.000000  -0.000000    -0.218874  -0.378249     0.248335   0.081802   )
+ (  0.000000   0.000000     0.326227  -0.290782    -0.261461   0.000000   )
+     freq (   10) =      12.222969 [THz] =     407.714353 [cm-1]
+ (  0.000000   0.000000     0.430098  -0.077537     0.222942   0.136569   )
+ (  0.000000  -0.000000    -0.384326  -0.208063    -0.254455   0.060057   )
+ (  0.466274  -0.152438     0.000000   0.000000    -0.000000  -0.000000   )
+ (  0.395282   0.290519    -0.000000   0.000000     0.000000   0.000000   )
+     freq (   11) =      12.818233 [THz] =     427.570221 [cm-1]
+ (  0.192926  -0.412017    -0.000000  -0.000000    -0.000000  -0.000000   )
+ (  0.315056   0.328205     0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.000000  -0.000000     0.190991  -0.267790    -0.407135   0.138107   )
+ (  0.000000   0.000000    -0.266892  -0.192243     0.429922   0.000000   )
+     freq (   12) =      12.818324 [THz] =     427.573272 [cm-1]
+ ( -0.000000   0.000000    -0.127124  -0.303394    -0.366534  -0.224610   )
+ ( -0.000000  -0.000000     0.022919  -0.328151     0.274949  -0.330454   )
+ ( -0.097149  -0.444473    -0.000000   0.000000     0.000000  -0.000000   )
+ (  0.050789   0.452123     0.000000   0.000000    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.5000      0.1433      0.0000
  **************************************************************************
-     freq (    1) =       3.590833 [THz] =     119.777293 [cm-1]
- ( -0.000000  -0.000000    -0.168056  -0.045046    -0.465651  -0.459990   )
- (  0.000000  -0.000000    -0.173948   0.003772    -0.561714   0.336005   )
- (  0.189000   0.074736     0.000000   0.000000    -0.000000   0.000000   )
- ( -0.201353   0.027627     0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    2) =       3.591208 [THz] =     119.789809 [cm-1]
- (  0.191565   0.067960    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.187009   0.079645    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.000000   0.000000    -0.156270  -0.076555     0.653280  -0.040365   )
- ( -0.000000   0.000000    -0.151251   0.086046     0.654525   0.000000   )
-     freq (    3) =       4.835234 [THz] =     161.286030 [cm-1]
- ( -0.000000   0.000000    -0.388649  -0.373967     0.115252   0.101879   )
- (  0.000000   0.000000     0.103815   0.529265    -0.023205  -0.152065   )
- (  0.301701   0.307270     0.000000  -0.000000     0.000000  -0.000000   )
- (  0.094851   0.420049     0.000000   0.000000     0.000000   0.000000   )
-     freq (    4) =       4.835295 [THz] =     161.288097 [cm-1]
- (  0.131688  -0.409988    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.429538  -0.030476     0.000000   0.000000    -0.000000  -0.000000   )
- (  0.000000   0.000000    -0.179450   0.508619    -0.057302   0.142792   )
- (  0.000000   0.000000    -0.538861  -0.022884    -0.153861   0.000000   )
-     freq (    5) =       7.403530 [THz] =     246.955177 [cm-1]
- (  0.000000   0.000000    -0.131012   0.551979     0.188156  -0.126866   )
- ( -0.000000   0.000000    -0.427471   0.372979     0.024653  -0.225588   )
- (  0.040614  -0.353564    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.293977   0.200585    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    6) =       7.403549 [THz] =     246.955815 [cm-1]
- ( -0.111859  -0.337849    -0.000000   0.000000     0.000000  -0.000000   )
- (  0.231320  -0.270453    -0.000000   0.000000     0.000000  -0.000000   )
- (  0.000000  -0.000000     0.240814   0.513664     0.210089   0.085827   )
- ( -0.000000   0.000000     0.417188  -0.384443     0.226944   0.000000   )
-     freq (    7) =      10.924519 [THz] =     364.402718 [cm-1]
- (  0.000000  -0.000000    -0.125138  -0.208991     0.362675   0.335773   )
- (  0.000000   0.000000     0.178115  -0.166168    -0.441470   0.222217   )
- ( -0.264578  -0.355507     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.352674   0.268343    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    8) =      10.924588 [THz] =     364.405048 [cm-1]
- ( -0.438787   0.062144    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.435676  -0.081130     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.000000  -0.000000    -0.236566   0.058137    -0.493762  -0.021450   )
- ( -0.000000   0.000000     0.233820   0.068350     0.494228   0.000000   )
-     freq (    9) =      12.224420 [THz] =     407.762766 [cm-1]
- ( -0.181744  -0.460977    -0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.315966   0.381702     0.000000   0.000000     0.000000  -0.000000   )
- ( -0.000000   0.000000    -0.209687  -0.387120     0.234064   0.076504   )
- ( -0.000000  -0.000000     0.319580  -0.302819    -0.246250   0.000000   )
-     freq (   10) =      12.224428 [THz] =     407.763022 [cm-1]
- (  0.000000   0.000000    -0.435230   0.066394    -0.202238  -0.140468   )
- (  0.000000  -0.000000     0.401130   0.181461     0.232658  -0.080634   )
- ( -0.477262   0.133253     0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.423545  -0.257188    -0.000000   0.000000     0.000000   0.000000   )
-     freq (   11) =      12.867308 [THz] =     429.207191 [cm-1]
- ( -0.000000   0.000000     0.064435   0.315692     0.317791   0.300866   )
- ( -0.000000  -0.000000    -0.048532   0.318524    -0.302313   0.316414   )
- (  0.016720   0.452102    -0.000000   0.000000     0.000000  -0.000000   )
- ( -0.005959  -0.452372     0.000000   0.000000    -0.000000   0.000000   )
-     freq (   12) =      12.867317 [THz] =     429.207502 [cm-1]
- ( -0.211068   0.400153    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.322951  -0.316819     0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.000000  -0.000000    -0.194920   0.256543     0.416823  -0.133337   )
- (  0.000000   0.000000     0.263817   0.184957    -0.437630   0.000000   )
+     freq (    1) =       3.591479 [THz] =     119.798836 [cm-1]
+ ( -0.000003  -0.000001    -0.172938  -0.019284    -0.529526  -0.384720   )
+ (  0.000003  -0.000001    -0.171420   0.029914    -0.504789   0.416649   )
+ (  0.198101   0.045479     0.000002   0.000001    -0.000010   0.000001   )
+ ( -0.194919   0.057611     0.000002  -0.000001    -0.000010   0.000000   )
+     freq (    2) =       3.591699 [THz] =     119.806188 [cm-1]
+ (  0.191586   0.067960    -0.000003  -0.000000    -0.000008  -0.000006   )
+ ( -0.187031   0.079645    -0.000003   0.000000    -0.000008   0.000006   )
+ (  0.000003   0.000001    -0.156305  -0.076561     0.653264  -0.040362   )
+ ( -0.000003   0.000001    -0.151286   0.086054     0.654510   0.000000   )
+     freq (    3) =       4.835106 [THz] =     161.281784 [cm-1]
+ (  0.131711  -0.409951    -0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.429506  -0.030525     0.000000   0.000001    -0.000000  -0.000000   )
+ (  0.000000   0.000000    -0.179495   0.508620    -0.057338   0.142802   )
+ (  0.000000   0.000000    -0.538875  -0.022947    -0.153883   0.000000   )
+     freq (    4) =       4.835763 [THz] =     161.303693 [cm-1]
+ (  0.000000  -0.000000     0.422984   0.334642    -0.124595  -0.090257   )
+ ( -0.000000  -0.000000    -0.154523  -0.516743     0.037790   0.149137   )
+ ( -0.329984  -0.276657    -0.000000   0.000001    -0.000000   0.000000   )
+ ( -0.135036  -0.408894    -0.000001  -0.000000    -0.000000   0.000000   )
+     freq (    5) =       7.403394 [THz] =     246.950626 [cm-1]
+ ( -0.111835  -0.337811     0.000000  -0.000000    -0.000000  -0.000000   )
+ (  0.231295  -0.270419     0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.000000   0.000000     0.240807   0.513685     0.210111   0.085845   )
+ (  0.000000   0.000000     0.417205  -0.384448     0.226972   0.000000   )
+     freq (    6) =       7.403879 [THz] =     246.966806 [cm-1]
+ ( -0.000000  -0.000000    -0.563509   0.065633     0.183564   0.133442   )
+ (  0.000000  -0.000000    -0.496674  -0.274162     0.220428  -0.053980   )
+ (  0.346126  -0.082731     0.000000   0.000000     0.000000   0.000000   )
+ ( -0.289009  -0.207657     0.000000  -0.000000     0.000000   0.000000   )
+     freq (    7) =      10.924722 [THz] =     364.409498 [cm-1]
+ ( -0.438823   0.062137     0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.435710  -0.081140    -0.000000   0.000000     0.000000  -0.000000   )
+ (  0.000000   0.000000    -0.236553   0.058116    -0.493738  -0.021468   )
+ (  0.000000  -0.000000     0.233806   0.068337     0.494205   0.000000   )
+     freq (    8) =      10.924797 [THz] =     364.412007 [cm-1]
+ ( -0.000000   0.000000    -0.148983  -0.192711     0.399860   0.290500   )
+ ( -0.000000  -0.000000     0.157198  -0.186071    -0.412079   0.272890   )
+ ( -0.304784  -0.321706    -0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.318446   0.308189     0.000000   0.000000     0.000000   0.000000   )
+     freq (    9) =      12.224450 [THz] =     407.763746 [cm-1]
+ (  0.181720   0.461005    -0.000001   0.000000    -0.000000  -0.000000   )
+ (  0.315968  -0.381722     0.000000   0.000000     0.000000  -0.000000   )
+ ( -0.000001   0.000000     0.209654   0.387110    -0.234070  -0.076518   )
+ ( -0.000000  -0.000000    -0.319560   0.302805     0.246260   0.000000   )
+     freq (   10) =      12.224636 [THz] =     407.769973 [cm-1]
+ (  0.000000   0.000001     0.436527  -0.057193     0.199238   0.144710   )
+ (  0.000000  -0.000000    -0.397212  -0.189867    -0.234315   0.075718   )
+ (  0.479970  -0.123148     0.000000   0.000000    -0.000000  -0.000000   )
+ (  0.418037   0.266048    -0.000000   0.000000     0.000000   0.000000   )
+     freq (   11) =      12.867426 [THz] =     429.211129 [cm-1]
+ (  0.211070  -0.400151    -0.000000  -0.000000    -0.000000  -0.000000   )
+ (  0.322956   0.316813     0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.000000  -0.000000     0.194909  -0.256517    -0.416842   0.133348   )
+ (  0.000000   0.000000    -0.263799  -0.184933     0.437651   0.000000   )
+     freq (   12) =      12.867515 [THz] =     429.214102 [cm-1]
+ ( -0.000000   0.000000    -0.104717  -0.304703    -0.354031  -0.257228   )
+ ( -0.000000  -0.000000     0.006909  -0.322121     0.258834  -0.352859   )
+ ( -0.075054  -0.446153    -0.000000   0.000000     0.000000  -0.000000   )
+ (  0.064438   0.447810     0.000000   0.000000    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.5000      0.1612      0.0000
  **************************************************************************
-     freq (    1) =       3.584879 [THz] =     119.578687 [cm-1]
- (  0.000000   0.000000     0.150859   0.040001     0.419701   0.514880   )
- ( -0.000000   0.000000     0.155976   0.005473     0.550994  -0.371021   )
- ( -0.170128  -0.073810    -0.000000  -0.000000     0.000000  -0.000000   )
- (  0.184223  -0.021294    -0.000000   0.000000     0.000000   0.000000   )
-     freq (    2) =       3.585265 [THz] =     119.591584 [cm-1]
- (  0.169980   0.074210    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.164734   0.085224    -0.000000  -0.000000    -0.000000   0.000000   )
- (  0.000000   0.000000    -0.132112  -0.083142     0.662817  -0.043667   )
- ( -0.000000   0.000000    -0.126360   0.091647     0.664254   0.000000   )
-     freq (    3) =       4.713225 [THz] =     157.216254 [cm-1]
- (  0.000000  -0.000000     0.405969   0.357268    -0.096450  -0.094869   )
- ( -0.000000   0.000000    -0.137356  -0.523053     0.041562   0.128745   )
- ( -0.319856  -0.294852    -0.000000   0.000000    -0.000000   0.000000   )
- ( -0.120169  -0.418097    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    4) =       4.713283 [THz] =     157.218184 [cm-1]
- ( -0.151976   0.407606     0.000000   0.000000    -0.000000  -0.000000   )
- (  0.434792  -0.013990    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.000000  -0.000000     0.200563  -0.502217     0.043175  -0.128254   )
- ( -0.000000  -0.000000     0.539959  -0.029853     0.135327   0.000000   )
-     freq (    5) =       7.508291 [THz] =     250.449636 [cm-1]
- (  0.000000   0.000000    -0.505393   0.269266     0.198488   0.062801   )
- ( -0.000000   0.000000    -0.570124  -0.053713     0.158958  -0.134440   )
- (  0.295643  -0.203292    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.351150  -0.073663    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    6) =       7.508302 [THz] =     250.449992 [cm-1]
- ( -0.091127  -0.347025    -0.000000   0.000000     0.000000   0.000000   )
- (  0.220532  -0.283013    -0.000000  -0.000000     0.000000  -0.000000   )
- (  0.000000  -0.000000     0.206877   0.533971     0.191343   0.082063   )
- ( -0.000000  -0.000000     0.400597  -0.409201     0.208198   0.000000   )
-     freq (    7) =      10.895657 [THz] =     363.440004 [cm-1]
- (  0.000000  -0.000000    -0.102301  -0.220992     0.327294   0.372444   )
- (  0.000000   0.000000     0.168293  -0.176013    -0.430183   0.246532   )
- ( -0.225158  -0.379691     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.335884   0.286432    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    8) =      10.895725 [THz] =     363.442263 [cm-1]
- ( -0.436984   0.062569    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.433850  -0.081511     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.000000  -0.000000    -0.236326   0.058820    -0.495334  -0.021559   )
- ( -0.000000   0.000000     0.233545   0.069040     0.495802   0.000000   )
-     freq (    9) =      12.231508 [THz] =     407.999205 [cm-1]
- ( -0.175833  -0.468373    -0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.312248   0.390885     0.000000   0.000000     0.000000  -0.000000   )
- ( -0.000000   0.000000    -0.198081  -0.395978     0.220286   0.071754   )
- ( -0.000000  -0.000000     0.310981  -0.315160    -0.231677   0.000000   )
-     freq (   10) =      12.231511 [THz] =     407.999285 [cm-1]
- (  0.000000   0.000000    -0.440234   0.047245    -0.179383  -0.146591   )
- (  0.000000  -0.000000     0.411439   0.163571     0.212124  -0.093116   )
- ( -0.489133   0.105090     0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.443035  -0.232411    -0.000000   0.000000     0.000000   0.000000   )
-     freq (   11) =      12.909836 [THz] =     430.625771 [cm-1]
- ( -0.000000   0.000000     0.040333   0.313523     0.294442   0.333027   )
- ( -0.000000  -0.000000    -0.037036   0.313930    -0.290925   0.336104   )
- ( -0.008118   0.449897    -0.000000   0.000000     0.000000  -0.000000   )
- ( -0.012846  -0.449787     0.000000   0.000000    -0.000000   0.000000   )
-     freq (   12) =      12.909843 [THz] =     430.626026 [cm-1]
- (  0.230690  -0.386330     0.000000   0.000000     0.000000   0.000000   )
- (  0.331661   0.304089    -0.000000   0.000000    -0.000000   0.000000   )
- ( -0.000000   0.000000     0.199811  -0.244937    -0.425919   0.127300   )
- ( -0.000000  -0.000000    -0.261585  -0.177460     0.444536   0.000000   )
+     freq (    1) =       3.585514 [THz] =     119.599864 [cm-1]
+ ( -0.000003  -0.000002    -0.155604  -0.012373    -0.505106  -0.431397   )
+ (  0.000003  -0.000002    -0.154454   0.022577    -0.475649   0.463673   )
+ (  0.180611   0.042176     0.000003   0.000002    -0.000013   0.000001   )
+ ( -0.177447   0.053959     0.000003  -0.000002    -0.000013   0.000000   )
+     freq (    2) =       3.585748 [THz] =     119.607682 [cm-1]
+ (  0.170000   0.074214    -0.000003  -0.000000    -0.000010  -0.000009   )
+ ( -0.164754   0.085229    -0.000003   0.000000    -0.000010   0.000009   )
+ (  0.000004   0.000001    -0.132141  -0.083151     0.662805  -0.043665   )
+ ( -0.000004   0.000001    -0.126389   0.091658     0.664242   0.000000   )
+     freq (    3) =       4.713091 [THz] =     157.211795 [cm-1]
+ (  0.151998  -0.407570    -0.000001  -0.000001     0.000000   0.000000   )
+ ( -0.434767   0.013943     0.000000   0.000001    -0.000000  -0.000000   )
+ (  0.000001   0.000000    -0.200608   0.502217    -0.043204   0.128263   )
+ (  0.000000   0.000001    -0.539979   0.029796    -0.135344   0.000000   )
+     freq (    4) =       4.713768 [THz] =     157.234373 [cm-1]
+ (  0.000000  -0.000001     0.430451   0.327360    -0.103022  -0.087738   )
+ ( -0.000001   0.000000    -0.174393  -0.511898     0.050645   0.125485   )
+ ( -0.340088  -0.271248    -0.000000   0.000001    -0.000000   0.000000   )
+ ( -0.149745  -0.408426    -0.000001   0.000000    -0.000000   0.000000   )
+     freq (    5) =       7.508149 [THz] =     250.444902 [cm-1]
+ ( -0.091103  -0.346985     0.000000  -0.000000    -0.000000  -0.000000   )
+ (  0.220510  -0.282973     0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.000000   0.000000     0.206865   0.533995     0.191364   0.082084   )
+ (  0.000000   0.000000     0.400619  -0.409204     0.208226   0.000000   )
+     freq (    6) =       7.508638 [THz] =     250.461208 [cm-1]
+ (  0.000000   0.000000     0.570396  -0.050782    -0.158271  -0.135266   )
+ ( -0.000000   0.000000     0.504008   0.271857    -0.198818   0.061790   )
+ ( -0.351511   0.071854    -0.000000  -0.000000    -0.000000  -0.000000   )
+ (  0.294586   0.204798    -0.000000   0.000000    -0.000000   0.000000   )
+     freq (    7) =      10.895859 [THz] =     363.446735 [cm-1]
+ ( -0.437021   0.062560     0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.433884  -0.081522    -0.000000   0.000000     0.000000  -0.000000   )
+ (  0.000000   0.000000    -0.236310   0.058797    -0.495311  -0.021579   )
+ (  0.000000  -0.000000     0.233527   0.069027     0.495781   0.000000   )
+     freq (    8) =      10.895937 [THz] =     363.449326 [cm-1]
+ (  0.000000  -0.000000     0.132780   0.204130    -0.377086  -0.321937   )
+ (  0.000000   0.000000    -0.141456   0.198217     0.390614  -0.305383   )
+ (  0.277025   0.343686     0.000000  -0.000000     0.000000   0.000000   )
+ (  0.291583  -0.331425    -0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    9) =      12.231535 [THz] =     408.000106 [cm-1]
+ (  0.175809   0.468400    -0.000001   0.000000    -0.000000  -0.000000   )
+ (  0.312252  -0.390904     0.000001   0.000000     0.000000  -0.000000   )
+ ( -0.000001   0.000000     0.198050   0.395968    -0.220291  -0.071767   )
+ ( -0.000001  -0.000000    -0.310963   0.315145     0.231686   0.000000   )
+     freq (   10) =      12.231720 [THz] =     408.006273 [cm-1]
+ ( -0.000000  -0.000001    -0.441143   0.037730    -0.176185  -0.150435   )
+ ( -0.000001   0.000001     0.407812   0.172397     0.214091  -0.088527   )
+ ( -0.491290   0.094503    -0.000000  -0.000001     0.000000   0.000000   )
+ ( -0.437928  -0.241901     0.000001  -0.000001    -0.000000   0.000000   )
+     freq (   11) =      12.909957 [THz] =     430.629801 [cm-1]
+ ( -0.230692   0.386329     0.000000   0.000000     0.000000   0.000000   )
+ ( -0.331667  -0.304082     0.000000   0.000000    -0.000000   0.000000   )
+ (  0.000000   0.000001    -0.199797   0.244913     0.425936  -0.127313   )
+ ( -0.000000  -0.000000     0.261568   0.177437    -0.444556   0.000000   )
+     freq (   12) =      12.910044 [THz] =     430.632723 [cm-1]
+ ( -0.000000   0.000000    -0.083665  -0.304828    -0.338014  -0.288693   )
+ ( -0.000000  -0.000000    -0.007134  -0.316020     0.241183  -0.373400   )
+ ( -0.054718  -0.446642    -0.000000   0.000000     0.000000  -0.000000   )
+ (  0.075480   0.443606     0.000000   0.000000    -0.000001   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.5000      0.1791      0.0000
  **************************************************************************
-     freq (    1) =       3.576353 [THz] =     119.294309 [cm-1]
- (  0.000000   0.000000     0.133495   0.030561     0.364235   0.566745   )
- ( -0.000000   0.000000     0.135715   0.018340     0.540284  -0.402443   )
- ( -0.150492  -0.068776    -0.000000  -0.000000     0.000000  -0.000000   )
- (  0.165066  -0.011456    -0.000000   0.000000     0.000000   0.000000   )
-     freq (    2) =       3.576753 [THz] =     119.307649 [cm-1]
- (  0.145087   0.079597    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.139255   0.089409    -0.000000  -0.000000    -0.000000   0.000000   )
- (  0.000000   0.000000    -0.104293  -0.088791     0.672084  -0.046438   )
- ( -0.000000   0.000000    -0.097924   0.095768     0.673686   0.000000   )
-     freq (    3) =       4.595781 [THz] =     153.298762 [cm-1]
- (  0.000000  -0.000000     0.432972   0.326428    -0.075205  -0.083096   )
- ( -0.000000   0.000000    -0.189958  -0.507873     0.058304   0.095715   )
- ( -0.346432  -0.270933    -0.000000   0.000000    -0.000000   0.000000   )
- ( -0.161339  -0.409133    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    4) =       4.595835 [THz] =     153.300538 [cm-1]
- ( -0.155020   0.411562     0.000000   0.000000    -0.000000  -0.000000   )
- (  0.433360  -0.074922    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.000000  -0.000000     0.200083  -0.503967     0.021068  -0.110117   )
- ( -0.000000  -0.000000     0.532587  -0.101817     0.112114   0.000000   )
-     freq (    5) =       7.607120 [THz] =     253.746197 [cm-1]
- (  0.000000   0.000000    -0.554006   0.163769     0.160863   0.099881   )
- ( -0.000000   0.000000    -0.559385  -0.144328     0.157278  -0.105436   )
- (  0.333630  -0.138186    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.338251  -0.126455    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    6) =       7.607124 [THz] =     253.746334 [cm-1]
- ( -0.071020  -0.354060    -0.000000   0.000000     0.000000   0.000000   )
- (  0.210527  -0.293395    -0.000000  -0.000000     0.000000  -0.000000   )
- (  0.000000  -0.000000     0.172489   0.551351     0.172557   0.077982   )
- ( -0.000000  -0.000000     0.384241  -0.431393     0.189359   0.000000   )
-     freq (    7) =      10.867093 [THz] =     362.487209 [cm-1]
- (  0.000000  -0.000000    -0.078945  -0.230248     0.286113   0.406625   )
- (  0.000000   0.000000     0.160033  -0.183401    -0.418460   0.268507   )
- ( -0.183595  -0.399802     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.320953   0.300895    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    8) =      10.867161 [THz] =     362.489457 [cm-1]
- ( -0.435647   0.061390    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.432631  -0.079921     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.000000  -0.000000    -0.236433   0.057905    -0.496729  -0.021212   )
- ( -0.000000   0.000000     0.233747   0.067939     0.497182   0.000000   )
-     freq (    9) =      12.243251 [THz] =     408.390878 [cm-1]
- ( -0.000000  -0.000000    -0.443745   0.028888    -0.157109  -0.150311   )
- ( -0.000000   0.000000     0.419643   0.147117     0.191734  -0.102541   )
- ( -0.498957   0.077601    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.459727  -0.208880     0.000000  -0.000000    -0.000000   0.000000   )
-     freq (   10) =      12.243252 [THz] =     408.390922 [cm-1]
- ( -0.166899  -0.476571     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.306880   0.400999    -0.000000  -0.000000    -0.000000   0.000000   )
- (  0.000000  -0.000000    -0.183804  -0.404917     0.206656   0.067649   )
- (  0.000000   0.000000     0.300655  -0.327641    -0.217447   0.000000   )
-     freq (   11) =      12.944997 [THz] =     431.798607 [cm-1]
- ( -0.000000   0.000000     0.017667   0.310129     0.267138   0.363146   )
- ( -0.000000  -0.000000    -0.027830   0.309383    -0.278907   0.354188   )
- ( -0.031376   0.446414    -0.000000   0.000000     0.000000  -0.000000   )
- ( -0.016715  -0.447203     0.000000   0.000000    -0.000000   0.000000   )
-     freq (   12) =      12.945003 [THz] =     431.798818 [cm-1]
- (  0.251512  -0.370144     0.000000   0.000000     0.000000   0.000000   )
- (  0.340992   0.289809    -0.000000   0.000000    -0.000000   0.000000   )
- ( -0.000000   0.000000     0.205728  -0.232730    -0.434553   0.120045   )
- ( -0.000000  -0.000000    -0.260271  -0.169548     0.450830   0.000000   )
+     freq (    1) =       3.577003 [THz] =     119.315984 [cm-1]
+ ( -0.000003  -0.000002    -0.136963  -0.001525    -0.476372  -0.476364   )
+ (  0.000003  -0.000002    -0.136532   0.010964    -0.442396   0.508074   )
+ (  0.161690   0.035244     0.000002   0.000002    -0.000014   0.000001   )
+ ( -0.158875   0.046308     0.000002  -0.000002    -0.000014   0.000000   )
+     freq (    2) =       3.577251 [THz] =     119.324236 [cm-1]
+ (  0.145100   0.079606    -0.000003  -0.000000    -0.000010  -0.000010   )
+ ( -0.139267   0.089419    -0.000003   0.000000    -0.000009   0.000011   )
+ (  0.000003   0.000001    -0.104311  -0.088806     0.672075  -0.046439   )
+ ( -0.000003   0.000001    -0.097941   0.095786     0.673678   0.000000   )
+     freq (    3) =       4.595638 [THz] =     153.293981 [cm-1]
+ (  0.155030  -0.411532    -0.000001  -0.000001     0.000000   0.000000   )
+ ( -0.433341   0.074894     0.000000   0.000001    -0.000000  -0.000000   )
+ (  0.000001   0.000001    -0.200111   0.503976    -0.021080   0.110120   )
+ (  0.000000   0.000001    -0.532611   0.101790    -0.112120   0.000000   )
+     freq (    4) =       4.596333 [THz] =     153.317173 [cm-1]
+ (  0.000000  -0.000001     0.449061   0.303918    -0.079397  -0.079154   )
+ ( -0.000001   0.000000    -0.215645  -0.497513     0.063109   0.092664   )
+ ( -0.359790  -0.252904    -0.000000   0.000001    -0.000000   0.000000   )
+ ( -0.182018  -0.400348    -0.000001   0.000000    -0.000000   0.000000   )
+     freq (    5) =       7.606966 [THz] =     253.741070 [cm-1]
+ ( -0.070995  -0.354019     0.000000  -0.000000    -0.000000  -0.000000   )
+ (  0.210511  -0.293352     0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.000000   0.000000     0.172470   0.551377     0.172575   0.078006   )
+ (  0.000000   0.000000     0.384268  -0.431394     0.189386   0.000000   )
+     freq (    6) =       7.607457 [THz] =     253.757462 [cm-1]
+ ( -0.000000  -0.000000    -0.576761   0.033085     0.133845   0.133953   )
+ (  0.000000  -0.000000    -0.511724  -0.268117     0.177191  -0.066792   )
+ (  0.356341  -0.058440     0.000000   0.000000     0.000000   0.000000   )
+ ( -0.300480  -0.200265     0.000000  -0.000000     0.000000   0.000000   )
+     freq (    7) =      10.867295 [THz] =     362.493942 [cm-1]
+ ( -0.435684   0.061381     0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.432665  -0.079933    -0.000000   0.000000     0.000000  -0.000000   )
+ (  0.000000   0.000000    -0.236414   0.057882    -0.496708  -0.021233   )
+ (  0.000000  -0.000000     0.233726   0.067927     0.497162   0.000000   )
+     freq (    8) =      10.867373 [THz] =     362.496555 [cm-1]
+ (  0.000000  -0.000000     0.117267   0.213287    -0.351627  -0.351519   )
+ (  0.000000   0.000000    -0.126198   0.208128     0.366204  -0.336306   )
+ (  0.249454   0.362385     0.000000  -0.000000     0.000000   0.000000   )
+ (  0.264583  -0.351491    -0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    9) =      12.243276 [THz] =     408.391741 [cm-1]
+ ( -0.166874  -0.476598     0.000001  -0.000000     0.000000   0.000000   )
+ ( -0.306885   0.401017    -0.000001  -0.000000    -0.000000   0.000000   )
+ (  0.000001  -0.000000    -0.183773  -0.404906     0.206659   0.067661   )
+ (  0.000001   0.000000     0.300638  -0.327625    -0.217454   0.000000   )
+     freq (   10) =      12.243461 [THz] =     408.397884 [cm-1]
+ ( -0.000000  -0.000001    -0.444265   0.019126    -0.153773  -0.153735   )
+ ( -0.000001   0.000001     0.416306   0.156291     0.193946  -0.098313   )
+ ( -0.500545   0.066610    -0.000000  -0.000001     0.000000   0.000000   )
+ ( -0.455035  -0.218917     0.000001  -0.000001    -0.000000   0.000000   )
+     freq (   11) =      12.945118 [THz] =     431.802670 [cm-1]
+ ( -0.251514   0.370142     0.000000   0.000000     0.000000   0.000000   )
+ ( -0.340999  -0.289801     0.000000   0.000000    -0.000000   0.000000   )
+ (  0.000000   0.000000    -0.205714   0.232707     0.434570  -0.120057   )
+ ( -0.000000  -0.000000     0.260254   0.169524    -0.450849   0.000000   )
+     freq (   12) =      12.945204 [THz] =     431.805538 [cm-1]
+ ( -0.000000   0.000000    -0.064158  -0.303928    -0.318772  -0.318774   )
+ ( -0.000000  -0.000000    -0.019090  -0.310039     0.222379  -0.392148   )
+ ( -0.036203  -0.446058    -0.000000   0.000000     0.000000  -0.000000   )
+ (  0.083882   0.439594     0.000000   0.000000    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.5000      0.1970      0.0000
  **************************************************************************
-     freq (    1) =       3.564513 [THz] =     118.899345 [cm-1]
- (  0.000000   0.000000     0.117023   0.016163     0.297956   0.613707   )
- ( -0.000000   0.000000     0.112814   0.035054     0.530343  -0.429128   )
- ( -0.130919  -0.059076    -0.000000  -0.000000     0.000000  -0.000000   )
- (  0.143615   0.002101    -0.000000   0.000000     0.000000   0.000000   )
-     freq (    2) =       3.564929 [THz] =     118.913233 [cm-1]
- (  0.116621   0.083878    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.110356   0.091965    -0.000000  -0.000000    -0.000000   0.000000   )
- (  0.000000   0.000000    -0.072512  -0.093280     0.680476  -0.048548   )
- ( -0.000000  -0.000000    -0.065690   0.098204     0.682206   0.000000   )
-     freq (    3) =       4.484734 [THz] =     149.594633 [cm-1]
- (  0.000000  -0.000000     0.480524   0.253442    -0.053697  -0.066204   )
- ( -0.000000   0.000000    -0.283765  -0.463264     0.069515   0.049336   )
- ( -0.390556  -0.212281    -0.000000   0.000000     0.000000   0.000000   )
- ( -0.236913  -0.376124    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    4) =       4.484785 [THz] =     149.596312 [cm-1]
- ( -0.121495   0.427588     0.000000   0.000000    -0.000000  -0.000000   )
- (  0.410962  -0.169422    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.000000  -0.000000     0.155014  -0.520678    -0.009716  -0.084722   )
- ( -0.000000  -0.000000     0.499626  -0.213328     0.085277   0.000000   )
-     freq (    5) =       7.699015 [THz] =     256.811492 [cm-1]
- (  0.050781   0.359334    -0.000000   0.000000     0.000000   0.000000   )
- ( -0.201590   0.301764    -0.000000  -0.000000     0.000000  -0.000000   )
- (  0.000000  -0.000000    -0.136560  -0.566197    -0.153638  -0.073943   )
- ( -0.000000  -0.000000    -0.368593   0.450963    -0.170506   0.000000   )
-     freq (    6) =       7.699015 [THz] =     256.811501 [cm-1]
- (  0.000000   0.000000     0.572402  -0.107635    -0.130445  -0.109788   )
- ( -0.000000   0.000000     0.555389   0.175421    -0.142656   0.093373   )
- ( -0.348555   0.101046    -0.000000  -0.000000    -0.000000  -0.000000   )
- (  0.333943   0.142067    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    7) =      10.839472 [THz] =     361.565876 [cm-1]
- (  0.000000  -0.000000    -0.055260  -0.236813     0.239248   0.437219   )
- (  0.000000   0.000000     0.153404  -0.188683    -0.406583   0.288254   )
- ( -0.140187  -0.415708     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.308108   0.312306    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    8) =      10.839541 [THz] =     361.568180 [cm-1]
- ( -0.434762   0.058782    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.431983  -0.076580     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.000000  -0.000000    -0.236763   0.055535    -0.497963  -0.020459   )
- ( -0.000000   0.000000     0.234283   0.065208     0.498383   0.000000   )
-     freq (    9) =      12.258832 [THz] =     408.910616 [cm-1]
- ( -0.000000  -0.000000    -0.446051   0.011059    -0.135363  -0.151537   )
- ( -0.000000   0.000000     0.425971   0.132785     0.171686  -0.108675   )
- ( -0.507020   0.050610    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.473779  -0.187521     0.000000  -0.000000    -0.000000   0.000000   )
-     freq (   10) =      12.258835 [THz] =     408.910712 [cm-1]
- (  0.154368   0.485589    -0.000000   0.000000    -0.000000  -0.000000   )
- (  0.300021  -0.411842     0.000000   0.000000     0.000000  -0.000000   )
- ( -0.000000   0.000000     0.166524   0.413946    -0.192774  -0.064267   )
- ( -0.000000  -0.000000    -0.288894   0.340032     0.203205   0.000000   )
-     freq (   11) =      12.972490 [THz] =     432.715685 [cm-1]
- ( -0.000000   0.000000    -0.003625   0.305692     0.235804   0.391100   )
- ( -0.000000  -0.000000    -0.021305   0.304970    -0.266900   0.370577   )
- ( -0.053299   0.441741    -0.000000   0.000000     0.000000  -0.000000   )
- ( -0.017113  -0.444616     0.000000   0.000000    -0.000000   0.000000   )
-     freq (   12) =      12.972496 [THz] =     432.715887 [cm-1]
- (  0.273199  -0.351188    -0.000000   0.000000     0.000000   0.000000   )
- (  0.350768   0.273739    -0.000000   0.000000    -0.000000   0.000000   )
- ( -0.000000   0.000000     0.212668  -0.219609    -0.442839   0.111655   )
- ( -0.000000  -0.000000    -0.259905  -0.160951     0.456698   0.000000   )
+     freq (    1) =       3.565196 [THz] =     118.922133 [cm-1]
+ ( -0.000002  -0.000001    -0.117341   0.013821    -0.443062  -0.518748   )
+ (  0.000002  -0.000002    -0.118027  -0.005434    -0.405015   0.548969   )
+ (  0.141602   0.024192     0.000001   0.000002    -0.000012   0.000001   )
+ ( -0.139521   0.034209     0.000001  -0.000002    -0.000012   0.000000   )
+     freq (    2) =       3.565455 [THz] =     118.930763 [cm-1]
+ (  0.116619   0.083893    -0.000002   0.000000    -0.000008  -0.000009   )
+ ( -0.110353   0.091980    -0.000002  -0.000000    -0.000007   0.000009   )
+ (  0.000002   0.000000    -0.072510  -0.093304     0.680471  -0.048553   )
+ ( -0.000002   0.000001    -0.065686   0.098228     0.682201   0.000000   )
+     freq (    3) =       4.484583 [THz] =     149.589578 [cm-1]
+ (  0.121437  -0.427583    -0.000001  -0.000000     0.000000   0.000000   )
+ ( -0.410918   0.169472     0.000001   0.000001    -0.000000  -0.000000   )
+ (  0.000001   0.000000    -0.154952   0.520716     0.009737   0.084707   )
+ (  0.000000   0.000001    -0.499614   0.213404    -0.085265   0.000000   )
+     freq (    4) =       4.485291 [THz] =     149.613196 [cm-1]
+ (  0.000000  -0.000001     0.487116   0.240537    -0.055502  -0.064749   )
+ ( -0.000001   0.000000    -0.296044  -0.455520     0.070816   0.047519   )
+ ( -0.396067  -0.201786    -0.000000   0.000001     0.000000   0.000000   )
+ ( -0.246875  -0.369648    -0.000001   0.000000    -0.000000   0.000000   )
+     freq (    5) =       7.698846 [THz] =     256.805872 [cm-1]
+ ( -0.050752  -0.359293     0.000000  -0.000000    -0.000000  -0.000000   )
+ (  0.201579  -0.301717     0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.000000   0.000000     0.136530   0.566226     0.153651   0.073971   )
+ (  0.000000   0.000000     0.368628  -0.450961     0.170530   0.000000   )
+     freq (    6) =       7.699339 [THz] =     256.822295 [cm-1]
+ (  0.000000   0.000000     0.582310  -0.012273    -0.110670  -0.129712   )
+ ( -0.000000   0.000000     0.519091   0.264158    -0.156049   0.068714   )
+ ( -0.360397   0.042493    -0.000000  -0.000000    -0.000000  -0.000000   )
+ (  0.306102   0.194918    -0.000000   0.000000    -0.000000   0.000000   )
+     freq (    7) =      10.839676 [THz] =     361.572670 [cm-1]
+ ( -0.434799   0.058774     0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.432017  -0.076592    -0.000000   0.000000     0.000000  -0.000000   )
+ (  0.000000   0.000000    -0.236741   0.055514    -0.497943  -0.020480   )
+ (  0.000000  -0.000000     0.234259   0.065196     0.498364   0.000000   )
+     freq (    8) =      10.839753 [THz] =     361.575238 [cm-1]
+ (  0.000000  -0.000000     0.102585   0.220470    -0.323724  -0.378953   )
+ (  0.000000   0.000000    -0.111506   0.216095     0.338934  -0.365412   )
+ (  0.222353   0.378188     0.000000  -0.000000     0.000000   0.000000   )
+ (  0.237617  -0.368789    -0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    9) =      12.258857 [THz] =     408.911449 [cm-1]
+ ( -0.154343  -0.485616     0.000001  -0.000000     0.000000   0.000000   )
+ ( -0.300026   0.411861    -0.000001  -0.000000    -0.000000   0.000000   )
+ (  0.000001  -0.000000    -0.166493  -0.413934     0.192775   0.064278   )
+ (  0.000001   0.000000     0.288878  -0.340016    -0.203209   0.000000   )
+     freq (   10) =      12.259042 [THz] =     408.917632 [cm-1]
+ ( -0.000000  -0.000001    -0.446179   0.001199    -0.131985  -0.154498   )
+ ( -0.000001   0.000001     0.422929   0.142154     0.174049  -0.104864   )
+ ( -0.508018   0.039389    -0.000000  -0.000001     0.000000   0.000000   )
+ ( -0.469529  -0.197930     0.000000  -0.000001    -0.000000   0.000000   )
+     freq (   11) =      12.972612 [THz] =     432.719765 [cm-1]
+ (  0.273202  -0.351185    -0.000000  -0.000000    -0.000000  -0.000000   )
+ (  0.350774   0.273730    -0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.000000  -0.000000     0.212653  -0.219586    -0.442855   0.111665   )
+ (  0.000000   0.000000    -0.259887  -0.160929     0.456717   0.000000   )
+     freq (   12) =      12.972696 [THz] =     432.722552 [cm-1]
+ ( -0.000000   0.000000    -0.046409  -0.302164    -0.296587  -0.347267   )
+ ( -0.000000  -0.000000    -0.028869  -0.304341     0.202692  -0.409236   )
+ ( -0.019659  -0.444520    -0.000000   0.000000     0.000000  -0.000000   )
+ (  0.089609   0.435838     0.000000   0.000000    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.5000      0.2149      0.0000
  **************************************************************************
-     freq (    1) =       3.548705 [THz] =     118.372046 [cm-1]
- (  0.000000   0.000000     0.102904  -0.003352     0.219494   0.653128   )
- ( -0.000000   0.000000     0.086765   0.055428     0.522227  -0.449481   )
- ( -0.112562  -0.044446    -0.000000  -0.000000     0.000000  -0.000000   )
- (  0.119477   0.019262    -0.000000   0.000000     0.000000   0.000000   )
-     freq (    2) =       3.549141 [THz] =     118.386595 [cm-1]
- ( -0.084499  -0.086659     0.000000  -0.000000     0.000000   0.000000   )
- (  0.078019  -0.092536     0.000000   0.000000     0.000000  -0.000000   )
- ( -0.000000  -0.000000     0.036684   0.096207    -0.687220   0.049771   )
- (  0.000000   0.000000     0.029639  -0.098605    -0.689020   0.000000   )
-     freq (    3) =       4.382022 [THz] =     146.168525 [cm-1]
- (  0.000000   0.000000    -0.540393  -0.056189     0.035248   0.047853   )
- (  0.000000  -0.000000     0.447347   0.308323    -0.057884   0.013484   )
- (  0.445871   0.049843    -0.000000  -0.000000    -0.000000  -0.000000   )
- (  0.371362   0.251745     0.000000  -0.000000     0.000000   0.000000   )
-     freq (    4) =       4.382074 [THz] =     146.170254 [cm-1]
- ( -0.011377  -0.448501    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.304791   0.329220     0.000000   0.000000    -0.000000   0.000000   )
- (  0.000000   0.000000     0.009587   0.543223     0.044635   0.039269   )
- (  0.000000   0.000000    -0.366012   0.401519    -0.059450   0.000000   )
-     freq (    5) =       7.783146 [THz] =     259.617797 [cm-1]
- ( -0.029561  -0.363016     0.000000  -0.000000    -0.000000  -0.000000   )
- (  0.194135  -0.308166     0.000000   0.000000    -0.000000   0.000000   )
- ( -0.000000   0.000000     0.097860   0.578574     0.134516   0.070187   )
- (  0.000000   0.000000     0.354402  -0.467679     0.151726   0.000000   )
-     freq (    6) =       7.783148 [THz] =     259.617871 [cm-1]
- ( -0.000000  -0.000000    -0.583774   0.059446     0.103421   0.111008   )
- (  0.000000  -0.000000    -0.553373  -0.195203     0.126647  -0.083541   )
- (  0.357815  -0.067998     0.000000   0.000000     0.000000   0.000000   )
- ( -0.331751  -0.150321     0.000000  -0.000000     0.000000   0.000000   )
-     freq (    7) =      10.813368 [THz] =     360.695132 [cm-1]
- (  0.000000  -0.000000    -0.030720  -0.240834     0.185707   0.463632   )
- (  0.000000   0.000000     0.148907  -0.191759    -0.395649   0.304802   )
- ( -0.094004  -0.427524     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.298325   0.320337    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    8) =      10.813441 [THz] =     360.697556 [cm-1]
- ( -0.434285   0.054933    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.431832  -0.071707     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.000000  -0.000000    -0.237188   0.051894    -0.499053  -0.019337   )
- ( -0.000000   0.000000     0.235001   0.061039     0.499427   0.000000   )
-     freq (    9) =      12.277380 [THz] =     409.529299 [cm-1]
- ( -0.000000  -0.000000    -0.447359  -0.007162    -0.113953  -0.150187   )
- ( -0.000000   0.000000     0.430526   0.121773     0.152326  -0.111079   )
- ( -0.513555   0.023187    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.485200  -0.169875     0.000000  -0.000000    -0.000000   0.000000   )
-     freq (   10) =      12.277381 [THz] =     409.529357 [cm-1]
- ( -0.137531  -0.495338     0.000000   0.000000     0.000000   0.000000   )
- ( -0.291941   0.423137    -0.000000  -0.000000    -0.000000   0.000000   )
- (  0.000000  -0.000000    -0.145800  -0.422992     0.178173   0.061650   )
- (  0.000000   0.000000     0.276099  -0.352064    -0.188537   0.000000   )
-     freq (   11) =      12.992431 [THz] =     433.380843 [cm-1]
- ( -0.000000   0.000000    -0.023785   0.300332     0.199961   0.416806   )
- ( -0.000000  -0.000000    -0.018073   0.300730    -0.255803   0.385067   )
- ( -0.074360   0.435883    -0.000000   0.000000     0.000000  -0.000000   )
- ( -0.013226  -0.441982     0.000000   0.000000    -0.000000   0.000000   )
-     freq (   12) =      12.992438 [THz] =     433.381092 [cm-1]
- (  0.295373  -0.329047    -0.000000   0.000000     0.000000   0.000000   )
- (  0.360822   0.255588    -0.000000   0.000000    -0.000000   0.000000   )
- ( -0.000000   0.000000     0.220565  -0.205210    -0.450857   0.102225   )
- ( -0.000000  -0.000000    -0.260482  -0.151358     0.462301   0.000000   )
+     freq (    1) =       3.549430 [THz] =     118.396251 [cm-1]
+ (  0.000001   0.000001     0.097199  -0.033967     0.405003   0.557423   )
+ ( -0.000001   0.000001     0.099399   0.026856     0.363668  -0.585230   )
+ ( -0.120722  -0.008735    -0.000000  -0.000001     0.000007  -0.000001   )
+ (  0.119775  -0.017435    -0.000000   0.000001     0.000007   0.000000   )
+     freq (    2) =       3.549697 [THz] =     118.405144 [cm-1]
+ (  0.084472   0.086681    -0.000001   0.000000    -0.000004  -0.000006   )
+ ( -0.077988   0.092557    -0.000001  -0.000000    -0.000004   0.000006   )
+ (  0.000001   0.000000    -0.036650  -0.096241     0.687217  -0.049782   )
+ ( -0.000001   0.000000    -0.029601   0.098637     0.689018   0.000000   )
+     freq (    3) =       4.381870 [THz] =     146.163457 [cm-1]
+ (  0.011757   0.448473     0.000001   0.000000    -0.000000  -0.000000   )
+ (  0.304482  -0.329479    -0.000001  -0.000000     0.000000  -0.000000   )
+ ( -0.000001  -0.000000    -0.010052  -0.543232    -0.044686  -0.039176   )
+ ( -0.000000  -0.000000     0.365667  -0.401858     0.059427   0.000000   )
+     freq (    4) =       4.382581 [THz] =     146.187157 [cm-1]
+ ( -0.000000  -0.000001     0.540083   0.059150    -0.035045  -0.048029   )
+ ( -0.000000   0.000000    -0.445667  -0.310756     0.057990  -0.013118   )
+ ( -0.445581  -0.052287     0.000000   0.000001     0.000000   0.000000   )
+ ( -0.369980  -0.253755    -0.000000   0.000001    -0.000000   0.000000   )
+     freq (    5) =       7.782964 [THz] =     259.611745 [cm-1]
+ ( -0.029528  -0.362975     0.000000   0.000000    -0.000000  -0.000000   )
+ (  0.194133  -0.308115     0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.000000   0.000000     0.097816   0.578604     0.134524   0.070217   )
+ (  0.000000   0.000000     0.354447  -0.467673     0.151746   0.000000   )
+     freq (    6) =       7.783456 [THz] =     259.628134 [cm-1]
+ ( -0.000000  -0.000000    -0.586670  -0.012256     0.089098   0.122810   )
+ (  0.000000  -0.000000    -0.525413  -0.261293     0.135902  -0.067465   )
+ (  0.363428  -0.023812     0.000000   0.000000     0.000000   0.000000   )
+ ( -0.310912  -0.189685     0.000000  -0.000000     0.000000   0.000000   )
+     freq (    7) =      10.813575 [THz] =     360.702045 [cm-1]
+ ( -0.434322   0.054927     0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.431867  -0.071718    -0.000000   0.000000     0.000000  -0.000000   )
+ (  0.000000   0.000000    -0.237163   0.051875    -0.499035  -0.019354   )
+ (  0.000000  -0.000000     0.234975   0.061027     0.499410   0.000000   )
+     freq (    8) =      10.813649 [THz] =     360.704504 [cm-1]
+ (  0.000000  -0.000000     0.088785   0.225961    -0.293641  -0.404004   )
+ (  0.000000   0.000000    -0.097385   0.222390     0.308917  -0.392446   )
+ (  0.195882   0.391465     0.000000  -0.000000     0.000000   0.000000   )
+ (  0.210749  -0.383666    -0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    9) =      12.277401 [THz] =     409.530019 [cm-1]
+ (  0.137505   0.495364    -0.000000  -0.000000    -0.000000  -0.000000   )
+ (  0.291947  -0.423155     0.000000   0.000000     0.000000  -0.000000   )
+ ( -0.000001   0.000000     0.145770   0.422979    -0.178171  -0.061659   )
+ ( -0.000001  -0.000000    -0.276085   0.352047     0.188538   0.000000   )
+     freq (   10) =      12.277590 [THz] =     409.536323 [cm-1]
+ ( -0.000000  -0.000001    -0.447109  -0.016389    -0.110833  -0.152513   )
+ ( -0.000000   0.000000     0.427918   0.130618     0.154586  -0.107921   )
+ ( -0.513928   0.012583    -0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.481601  -0.179836     0.000000  -0.000000    -0.000000   0.000000   )
+     freq (   11) =      12.992554 [THz] =     433.384968 [cm-1]
+ (  0.295378  -0.329042    -0.000000  -0.000000    -0.000000  -0.000000   )
+ (  0.360827   0.255579    -0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.000000  -0.000000     0.220551  -0.205186    -0.450874   0.102233   )
+ (  0.000000   0.000000    -0.260464  -0.151336     0.462319   0.000000   )
+     freq (   12) =      12.992634 [THz] =     433.387624 [cm-1]
+ ( -0.000000   0.000000    -0.030661  -0.299702    -0.271724  -0.373997   )
+ ( -0.000000  -0.000000    -0.036369  -0.299063     0.182299  -0.424823   )
+ ( -0.005318  -0.442157    -0.000000   0.000000     0.000000  -0.000000   )
+ (  0.092585   0.432388     0.000000   0.000000    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.5000      0.2328      0.0000
  **************************************************************************
-     freq (    1) =       3.528559 [THz] =     117.700072 [cm-1]
- (  0.000000   0.000000     0.093054  -0.027295     0.127377   0.681419   )
- ( -0.000000   0.000000     0.056927   0.078507     0.517539  -0.461205   )
- ( -0.096954  -0.025284     0.000000  -0.000000     0.000000  -0.000000   )
- (  0.092170   0.039294     0.000000   0.000000     0.000000   0.000000   )
-     freq (    2) =       3.529018 [THz] =     117.715358 [cm-1]
- ( -0.049089  -0.087359     0.000000  -0.000000     0.000000   0.000000   )
- (  0.042690  -0.090658     0.000000   0.000000     0.000000  -0.000000   )
- ( -0.000000  -0.000000    -0.002754   0.096932    -0.691432   0.049775   )
- (  0.000000   0.000000    -0.009707  -0.096484    -0.693221   0.000000   )
-     freq (    3) =       4.289613 [THz] =     143.086081 [cm-1]
- (  0.000000   0.000000    -0.432689   0.325936     0.027516   0.043697   )
- ( -0.000000  -0.000000     0.532291  -0.100603     0.013794   0.049762   )
- (  0.361611  -0.270401    -0.000000  -0.000000    -0.000000   0.000000   )
- (  0.443376  -0.085419    -0.000000  -0.000000     0.000000   0.000000   )
-     freq (    4) =       4.289673 [THz] =     143.088093 [cm-1]
- ( -0.300224  -0.337259    -0.000000   0.000000     0.000000   0.000000   )
- (  0.035880   0.450101     0.000000  -0.000000     0.000000   0.000000   )
- (  0.000000  -0.000000     0.358763   0.405889     0.035713  -0.037284   )
- (  0.000000  -0.000000     0.044948   0.539848    -0.051628   0.000000   )
-     freq (    5) =       7.858814 [THz] =     262.141822 [cm-1]
- ( -0.006355  -0.365055     0.000000  -0.000000    -0.000000  -0.000000   )
- (  0.188791  -0.312512     0.000000   0.000000    -0.000000   0.000000   )
- ( -0.000000   0.000000     0.054893   0.588185     0.115119   0.066837   )
- (  0.000000   0.000000     0.342800  -0.481106     0.133115   0.000000   )
-     freq (    6) =       7.858816 [THz] =     262.141874 [cm-1]
- ( -0.000000  -0.000000    -0.590474   0.017792     0.080481   0.106022   )
- (  0.000000  -0.000000    -0.553436  -0.206601     0.110283  -0.074535   )
- (  0.363070  -0.038552     0.000000   0.000000     0.000000   0.000000   )
- ( -0.331423  -0.153182     0.000000  -0.000000     0.000000   0.000000   )
-     freq (    7) =      10.789282 [THz] =     359.891720 [cm-1]
- (  0.000000  -0.000000    -0.005337  -0.242166     0.125624   0.484320   )
- (  0.000000   0.000000     0.146538  -0.192871    -0.386109   0.318225   )
- ( -0.045074  -0.434682     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.291761   0.325354    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    8) =      10.789360 [THz] =     359.894319 [cm-1]
- ( -0.434146   0.050038    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.432082  -0.065511     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.000000  -0.000000    -0.237598   0.047187    -0.500015  -0.017869   )
- ( -0.000000   0.000000     0.235761   0.055642     0.500334   0.000000   )
-     freq (    9) =      12.297943 [THz] =     410.215231 [cm-1]
- ( -0.115430  -0.505574    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.283080   0.434505     0.000000   0.000000     0.000000  -0.000000   )
- ( -0.000000  -0.000000    -0.120994  -0.431867     0.162315   0.059795   )
- ( -0.000000  -0.000000     0.262822  -0.363419    -0.172979   0.000000   )
-     freq (   10) =      12.297945 [THz] =     410.215302 [cm-1]
- (  0.000000   0.000000    -0.447758  -0.025765    -0.093147  -0.145747   )
- (  0.000000  -0.000000     0.433684   0.114319     0.133742  -0.109689   )
- ( -0.518565  -0.004545     0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.494424  -0.156445    -0.000000   0.000000     0.000000   0.000000   )
-     freq (   11) =      13.005336 [THz] =     433.811317 [cm-1]
- ( -0.000000   0.000000    -0.041961   0.294247     0.160531   0.439343   )
- ( -0.000000  -0.000000    -0.017711   0.296696    -0.245123   0.398381   )
- ( -0.093409   0.429115    -0.000000   0.000000     0.000000  -0.000000   )
- ( -0.005735  -0.439127     0.000000   0.000000    -0.000000   0.000000   )
-     freq (   12) =      13.005347 [THz] =     433.811680 [cm-1]
- (  0.317612  -0.303285    -0.000000   0.000000     0.000000   0.000000   )
- (  0.370984   0.235010    -0.000000   0.000000    -0.000000   0.000000   )
- ( -0.000000   0.000000     0.229291  -0.189109    -0.458657   0.091856   )
- ( -0.000000  -0.000000    -0.261963  -0.140401     0.467765   0.000000   )
+     freq (    1) =       3.529327 [THz] =     117.725687 [cm-1]
+ (  0.000000   0.000000     0.077199  -0.058668     0.362218   0.591063   )
+ ( -0.000000   0.000000     0.081214   0.052971     0.318826  -0.615555   )
+ ( -0.099603   0.010953     0.000000  -0.000000     0.000002  -0.000000   )
+ (  0.100133   0.003770     0.000000   0.000000     0.000002   0.000000   )
+     freq (    2) =       3.529596 [THz] =     117.734635 [cm-1]
+ (  0.049026   0.087387    -0.000000   0.000000    -0.000001  -0.000002   )
+ ( -0.042623   0.090683    -0.000000  -0.000000    -0.000001   0.000002   )
+ (  0.000000  -0.000000     0.002833  -0.096976     0.691425  -0.049793   )
+ ( -0.000000  -0.000000     0.009791   0.096522     0.693215   0.000000   )
+     freq (    3) =       4.289475 [THz] =     143.081476 [cm-1]
+ (  0.300885   0.336643     0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.036816  -0.450005    -0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.000000   0.000000    -0.359587  -0.405176    -0.035587   0.037458   )
+ ( -0.000000   0.000000    -0.046068  -0.539767     0.051668   0.000000   )
+     freq (    4) =       4.290173 [THz] =     143.104759 [cm-1]
+ (  0.000000   0.000000    -0.436749   0.320490     0.027001   0.043991   )
+ ( -0.000000  -0.000000     0.533516  -0.093937     0.013113   0.049923   )
+ (  0.364968  -0.265838    -0.000000  -0.000000    -0.000000   0.000000   )
+ (  0.444402  -0.079866    -0.000000  -0.000000     0.000000   0.000000   )
+     freq (    5) =       7.858620 [THz] =     262.135356 [cm-1]
+ (  0.006315   0.365012    -0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.188798   0.312457    -0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.000000  -0.000000    -0.054831  -0.588214    -0.115119  -0.066869   )
+ ( -0.000000  -0.000000    -0.342859   0.481092    -0.133131   0.000000   )
+     freq (    6) =       7.859108 [THz] =     262.151639 [cm-1]
+ ( -0.000000  -0.000000    -0.589286  -0.041522     0.069440   0.113565   )
+ (  0.000000  -0.000000    -0.529928  -0.261073     0.117205  -0.063103   )
+ (  0.365096  -0.001941     0.000000   0.000000     0.000000   0.000000   )
+ ( -0.314379  -0.185646     0.000000  -0.000000     0.000000   0.000000   )
+     freq (    7) =      10.789495 [THz] =     359.898808 [cm-1]
+ (  0.434183  -0.050035    -0.000000  -0.000000     0.000000   0.000000   )
+ (  0.432117   0.065521     0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.000000  -0.000000     0.237570  -0.047170     0.499997   0.017882   )
+ ( -0.000000   0.000000    -0.235732  -0.055631    -0.500317   0.000000   )
+     freq (    8) =      10.789564 [THz] =     359.901100 [cm-1]
+ ( -0.000000   0.000000    -0.075679  -0.230091     0.261322   0.426685   )
+ ( -0.000000  -0.000000     0.083964  -0.227199    -0.276606   0.416939   )
+ ( -0.169799  -0.402678    -0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.184274   0.396263     0.000000   0.000000     0.000000   0.000000   )
+     freq (    9) =      12.297961 [THz] =     410.215827 [cm-1]
+ ( -0.115402  -0.505600     0.000000   0.000000     0.000000   0.000000   )
+ ( -0.283087   0.434524    -0.000000  -0.000000    -0.000000   0.000000   )
+ (  0.000000   0.000000    -0.120965  -0.431853     0.162311   0.059804   )
+ (  0.000000   0.000000     0.262810  -0.363402    -0.172977   0.000000   )
+     freq (   10) =      12.298156 [THz] =     410.222338 [cm-1]
+ (  0.000000   0.000000     0.447188   0.034167     0.090394   0.147476   )
+ (  0.000000  -0.000000    -0.431457  -0.122432    -0.135778   0.107166   )
+ (  0.518393   0.014285     0.000000   0.000000    -0.000000  -0.000000   )
+ (  0.491408   0.165690    -0.000000   0.000000     0.000000   0.000000   )
+     freq (   11) =      13.005463 [THz] =     433.815550 [cm-1]
+ ( -0.317618   0.303277     0.000000   0.000000     0.000000   0.000000   )
+ ( -0.370989  -0.235001     0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.000000   0.000000    -0.229277   0.189085     0.458675  -0.091860   )
+ ( -0.000000  -0.000000     0.261944   0.140380    -0.467783   0.000000   )
+     freq (   12) =      13.005537 [THz] =     433.818011 [cm-1]
+ (  0.000000  -0.000000     0.017145   0.296722     0.244370   0.398839   )
+ (  0.000000   0.000000     0.041413   0.294318    -0.161355   0.439038   )
+ ( -0.006567   0.439123     0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.092608  -0.429297    -0.000000  -0.000000     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.5000      0.2507      0.0000
  **************************************************************************
-     freq (    1) =       3.504257 [THz] =     116.889441 [cm-1]
- (  0.000000   0.000000     0.089702  -0.053724     0.021198   0.693700   )
- ( -0.000000   0.000000     0.022740   0.102057     0.517947  -0.461951   )
- ( -0.085965  -0.002949     0.000000  -0.000000     0.000000  -0.000000   )
- (  0.061292   0.060348     0.000000   0.000000     0.000000   0.000000   )
-     freq (    2) =       3.504738 [THz] =     116.905471 [cm-1]
- (  0.011523   0.085245    -0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.005580   0.085840    -0.000000  -0.000000    -0.000000   0.000000   )
- (  0.000000   0.000000     0.044494  -0.094620     0.692350  -0.048159   )
- ( -0.000000  -0.000000     0.050952   0.091305     0.694023   0.000000   )
-     freq (    3) =       4.209269 [THz] =     140.406095 [cm-1]
- (  0.000000   0.000000    -0.181017   0.506583     0.034172   0.068151   )
- ( -0.000000  -0.000000     0.368792  -0.391646     0.076236  -0.000569   )
- (  0.152343  -0.426128    -0.000000  -0.000000     0.000000   0.000000   )
- (  0.310187  -0.329512    -0.000000  -0.000000     0.000000   0.000000   )
-     freq (    4) =       4.209347 [THz] =     140.408688 [cm-1]
- ( -0.435219  -0.124006    -0.000000   0.000000     0.000000   0.000000   )
- (  0.312619   0.327204     0.000000  -0.000000     0.000000  -0.000000   )
- (  0.000000  -0.000000     0.517342   0.147488    -0.035542  -0.067440   )
- (  0.000000  -0.000000     0.371681   0.388907    -0.076232   0.000000   )
-     freq (    5) =       7.925425 [THz] =     264.363737 [cm-1]
- ( -0.000000   0.000000    -0.593383  -0.032007     0.059612   0.098072   )
- ( -0.000000   0.000000    -0.550327  -0.224205     0.095755  -0.063267   )
- (  0.365629  -0.003930    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.329009  -0.159542    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    6) =       7.925427 [THz] =     264.363785 [cm-1]
- (  0.020131  -0.365096    -0.000000  -0.000000     0.000000   0.000000   )
- (  0.186525  -0.314497    -0.000000  -0.000000     0.000000  -0.000000   )
- (  0.000000  -0.000000     0.005669   0.594218     0.095343   0.063893   )
- ( -0.000000  -0.000000     0.335509  -0.490470     0.114772   0.000000   )
-     freq (    7) =      10.767645 [THz] =     359.169986 [cm-1]
- (  0.000000  -0.000000     0.022075  -0.240502     0.056879   0.497890   )
- (  0.000000   0.000000     0.147222  -0.191453    -0.380040   0.326649   )
- (  0.008707  -0.436424     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.290155   0.326117    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    8) =      10.767730 [THz] =     359.172800 [cm-1]
- ( -0.434267   0.044281     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.432623  -0.058189     0.000000  -0.000000    -0.000000   0.000000   )
- (  0.000000  -0.000000    -0.237912   0.041626    -0.500858  -0.016075   )
- ( -0.000000   0.000000     0.236455   0.049236     0.501115   0.000000   )
-     freq (    9) =      12.319488 [THz] =     410.933879 [cm-1]
- (  0.086697   0.515806     0.000000   0.000000     0.000000   0.000000   )
- (  0.274196  -0.445409    -0.000000  -0.000000    -0.000000   0.000000   )
- (  0.000000   0.000000     0.091124   0.440200    -0.144598  -0.058643   )
- (  0.000000   0.000000    -0.249884   0.373682     0.156037   0.000000   )
-     freq (   10) =      12.319496 [THz] =     410.934165 [cm-1]
- (  0.000000   0.000000    -0.447259  -0.045181    -0.073262  -0.137762   )
- (  0.000000  -0.000000     0.435604   0.111043     0.116088  -0.104257   )
- ( -0.522002  -0.032962     0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.501616  -0.148168    -0.000000   0.000000     0.000000   0.000000   )
-     freq (   11) =      13.012090 [THz] =     434.036607 [cm-1]
- ( -0.000000   0.000000    -0.059387   0.287417     0.115359   0.458873   )
- ( -0.000000  -0.000000    -0.021958   0.292665    -0.237122   0.409445   )
- ( -0.112310   0.421164    -0.000000   0.000000     0.000000  -0.000000   )
- (  0.007863  -0.435811     0.000000   0.000000    -0.000000   0.000000   )
-     freq (   12) =      13.012107 [THz] =     434.037157 [cm-1]
- (  0.339426  -0.273452    -0.000000   0.000000     0.000000   0.000000   )
- (  0.381064   0.211605    -0.000000   0.000000    -0.000000   0.000000   )
- ( -0.000000   0.000000     0.238629  -0.170838    -0.466242   0.080638   )
- (  0.000000  -0.000000    -0.264253  -0.127671     0.473164   0.000000   )
+     freq (    1) =       3.505060 [THz] =     116.916228 [cm-1]
+ (  0.000000   0.000000    -0.058226   0.086817    -0.315094  -0.618377   )
+ ( -0.000000   0.000000    -0.064113  -0.082566    -0.271404   0.638760   )
+ (  0.079015  -0.033972     0.000000  -0.000001     0.000004  -0.000000   )
+ ( -0.081182  -0.028404     0.000000   0.000000     0.000004   0.000000   )
+     freq (    2) =       3.505321 [THz] =     116.924933 [cm-1]
+ (  0.011417   0.085279     0.000000  -0.000000     0.000002   0.000003   )
+ ( -0.005469   0.085865     0.000000   0.000000     0.000001  -0.000003   )
+ ( -0.000000   0.000000     0.044625  -0.094672     0.692330  -0.048182   )
+ (  0.000000   0.000000     0.051090   0.091346     0.694005   0.000000   )
+     freq (    3) =       4.209163 [THz] =     140.402573 [cm-1]
+ (  0.435349   0.123459    -0.000000   0.000000     0.000000   0.000000   )
+ ( -0.313044  -0.326763     0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.000000  -0.000000    -0.517527  -0.146839     0.035787   0.067479   )
+ (  0.000000  -0.000000    -0.372202  -0.388409     0.076382   0.000000   )
+     freq (    4) =       4.209831 [THz] =     140.424842 [cm-1]
+ (  0.000000   0.000000     0.178146  -0.507611    -0.034563  -0.067905   )
+ ( -0.000000  -0.000000    -0.366566   0.393744    -0.076189   0.000975   )
+ ( -0.149926   0.426979    -0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.308303   0.331268    -0.000000  -0.000000     0.000000   0.000000   )
+     freq (    5) =       7.925223 [THz] =     264.356995 [cm-1]
+ (  0.020181  -0.365050    -0.000000  -0.000000     0.000000   0.000000   )
+ (  0.186544  -0.314436    -0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.000000   0.000000     0.005584   0.594243     0.095335   0.063926   )
+ ( -0.000000  -0.000000     0.335586  -0.490447     0.114784   0.000000   )
+     freq (    6) =       7.925706 [THz] =     264.373106 [cm-1]
+ (  0.000000  -0.000000     0.589215   0.077207    -0.051950  -0.102337   )
+ (  0.000000  -0.000000     0.531612   0.265562    -0.100304   0.055775   )
+ ( -0.364853  -0.023990     0.000000   0.000000     0.000000   0.000000   )
+ (  0.315863   0.184185     0.000000  -0.000000     0.000000   0.000000   )
+     freq (    7) =      10.767864 [THz] =     359.177293 [cm-1]
+ ( -0.434303   0.044281    -0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.432658  -0.058196     0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.000000  -0.000000    -0.237882   0.041612    -0.500841  -0.016082   )
+ ( -0.000000   0.000000     0.236424   0.049225     0.501099   0.000000   )
+     freq (    8) =      10.767927 [THz] =     359.179375 [cm-1]
+ (  0.000000  -0.000000    -0.063592  -0.232984     0.227727   0.446398   )
+ (  0.000000   0.000000     0.070803  -0.230895    -0.241492   0.439104   )
+ ( -0.144762  -0.411810     0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.157492   0.407112    -0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    9) =      12.319504 [THz] =     410.934416 [cm-1]
+ ( -0.086666  -0.515831    -0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.274205   0.445426     0.000000   0.000000     0.000000  -0.000000   )
+ ( -0.000000  -0.000000    -0.091094  -0.440185     0.144590   0.058651   )
+ ( -0.000000  -0.000000     0.249874  -0.373663    -0.156033   0.000000   )
+     freq (   10) =      12.319708 [THz] =     410.941218 [cm-1]
+ (  0.000000   0.000000    -0.446398  -0.052956    -0.070853  -0.139020   )
+ (  0.000000  -0.000000     0.433601   0.118598     0.117883  -0.102227   )
+ ( -0.521354  -0.042044     0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.498970  -0.156866    -0.000000   0.000000     0.000000   0.000000   )
+     freq (   11) =      13.012223 [THz] =     434.041035 [cm-1]
+ (  0.339433  -0.273442     0.000000   0.000000     0.000000   0.000000   )
+ (  0.381067   0.211596     0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.000000   0.000000     0.238614  -0.170814    -0.466260   0.080639   )
+ ( -0.000000  -0.000000    -0.264234  -0.127651     0.473181   0.000000   )
+     freq (   12) =      13.012289 [THz] =     434.043232 [cm-1]
+ ( -0.000000   0.000000     0.006216   0.293415     0.214810   0.421576   )
+ ( -0.000000  -0.000000     0.043883   0.290182    -0.139815   0.452019   )
+ ( -0.015538   0.435612    -0.000000   0.000000     0.000000  -0.000000   )
+ ( -0.089554  -0.426590     0.000000   0.000000    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.5000      0.2686      0.0000
  **************************************************************************
-     freq (    1) =       3.476818 [THz] =     115.974162 [cm-1]
- (  0.000000  -0.000000    -0.094971   0.078928     0.099041  -0.684049   )
- ( -0.000000  -0.000000     0.016138  -0.122428    -0.525906   0.448503   )
- (  0.081412  -0.019761    -0.000000   0.000000    -0.000000   0.000000   )
- ( -0.026688  -0.079411    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    2) =       3.477319 [THz] =     115.990868 [cm-1]
- ( -0.026157   0.079600    -0.000000   0.000000     0.000000  -0.000000   )
- (  0.031235   0.077748     0.000000  -0.000000    -0.000000   0.000000   )
- (  0.000000  -0.000000     0.086214  -0.088431     0.689740  -0.044565   )
- ( -0.000000  -0.000000     0.091736   0.082688     0.691178   0.000000   )
-     freq (    3) =       4.142215 [THz] =     138.169431 [cm-1]
- (  0.000000   0.000000    -0.078613   0.526080     0.038655   0.108769   )
- ( -0.000000  -0.000000     0.258501  -0.464884     0.096964  -0.062633   )
- (  0.065720  -0.446560    -0.000000  -0.000000     0.000000   0.000000   )
- (  0.220228  -0.393999    -0.000000  -0.000000     0.000000   0.000000   )
-     freq (    4) =       4.142320 [THz] =     138.172910 [cm-1]
- ( -0.450393  -0.029645    -0.000000   0.000000     0.000000   0.000000   )
- (  0.398780   0.211441     0.000000  -0.000000     0.000000  -0.000000   )
- (  0.000000  -0.000000     0.530847   0.033756    -0.098229  -0.060666   )
- (  0.000000  -0.000000     0.469391   0.250219    -0.115453   0.000000   )
-     freq (    5) =       7.982489 [THz] =     266.267166 [cm-1]
- ( -0.000000   0.000000    -0.591298  -0.084277     0.042499   0.086985   )
- ( -0.000000   0.000000    -0.545500  -0.243240     0.082264  -0.051040   )
- (  0.364494   0.032191     0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.325749  -0.166672    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    6) =       7.982495 [THz] =     266.267377 [cm-1]
- (  0.051738  -0.362236    -0.000000  -0.000000     0.000000   0.000000   )
- (  0.188894  -0.313386    -0.000000  -0.000000     0.000000  -0.000000   )
- (  0.000000   0.000000    -0.052725   0.594941     0.075017   0.061200   )
- ( -0.000000  -0.000000     0.335230  -0.494323     0.096814   0.000000   )
-     freq (    7) =      10.748814 [THz] =     358.541844 [cm-1]
- (  0.000000  -0.000000     0.052287  -0.234954    -0.021810   0.501317   )
- (  0.000000   0.000000     0.151579  -0.186978    -0.379201   0.328636   )
- (  0.068704  -0.430753     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.294775   0.321521    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    8) =      10.748905 [THz] =     358.544892 [cm-1]
- ( -0.434560   0.037835     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.433338  -0.049919     0.000000  -0.000000    -0.000000   0.000000   )
- (  0.000000  -0.000000    -0.238095   0.035417    -0.501585  -0.013970   )
- ( -0.000000   0.000000     0.237016   0.042032     0.501780   0.000000   )
-     freq (    9) =      12.340890 [THz] =     411.647777 [cm-1]
- ( -0.049221  -0.525086    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.266718   0.454972     0.000000   0.000000     0.000000  -0.000000   )
- ( -0.000000  -0.000000    -0.054573  -0.447271     0.124349   0.058051   )
- ( -0.000000  -0.000000     0.238651  -0.382198    -0.137232   0.000000   )
-     freq (   10) =      12.340907 [THz] =     411.648347 [cm-1]
- (  0.000000   0.000000    -0.445519  -0.067409    -0.054454  -0.125964   )
- (  0.000000  -0.000000     0.435912   0.114073     0.099786  -0.094206   )
- ( -0.523453  -0.064290     0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.506274  -0.147727    -0.000000   0.000000     0.000000   0.000000   )
-     freq (   11) =      13.013892 [THz] =     434.096711 [cm-1]
- ( -0.000000   0.000000    -0.076302   0.279794     0.063473   0.474251   )
- ( -0.000000  -0.000000    -0.031578   0.288287    -0.232907   0.417968   )
- ( -0.131476   0.411903    -0.000000   0.000000     0.000000  -0.000000   )
- (  0.028674  -0.431425     0.000000   0.000000    -0.000000   0.000000   )
-     freq (   12) =      13.013916 [THz] =     434.097509 [cm-1]
- (  0.360234  -0.239113    -0.000000   0.000000     0.000000   0.000000   )
- (  0.390815   0.184953    -0.000000   0.000000    -0.000000   0.000000   )
- ( -0.000000   0.000000     0.248249  -0.149911    -0.473542   0.068653   )
- (  0.000000  -0.000000    -0.267189  -0.112742     0.478493   0.000000   )
+     freq (    1) =       3.477646 [THz] =     116.001770 [cm-1]
+ ( -0.000000   0.000001    -0.041292   0.116350    -0.264520  -0.638570   )
+ (  0.000000   0.000001    -0.048712  -0.113444    -0.222774   0.654304   )
+ (  0.059874  -0.058571     0.000001  -0.000001     0.000009  -0.000001   )
+ ( -0.063528  -0.054587     0.000001   0.000001     0.000009   0.000000   )
+     freq (    2) =       3.477890 [THz] =     116.009907 [cm-1]
+ ( -0.026306   0.079635     0.000001  -0.000001     0.000003   0.000008   )
+ (  0.031389   0.077771     0.000001   0.000001     0.000003  -0.000008   )
+ ( -0.000001   0.000001     0.086398  -0.088485     0.689698  -0.044590   )
+ (  0.000001   0.000001     0.091927   0.082727     0.691138   0.000000   )
+     freq (    3) =       4.142160 [THz] =     138.167596 [cm-1]
+ (  0.450374   0.029374    -0.000000   0.000001     0.000000   0.000000   )
+ ( -0.398899  -0.211137     0.000000  -0.000001     0.000000  -0.000000   )
+ (  0.000000  -0.000001    -0.530848  -0.033431     0.098509   0.060659   )
+ (  0.000000  -0.000001    -0.469551  -0.249878     0.115687   0.000000   )
+     freq (    4) =       4.142780 [THz] =     138.188280 [cm-1]
+ ( -0.000001  -0.000000    -0.051844   0.529400     0.044115   0.106629   )
+ (  0.000001   0.000000     0.234602  -0.477404     0.093639  -0.067437   )
+ (  0.042999  -0.449314     0.000001   0.000000    -0.000000  -0.000000   )
+ (  0.199963  -0.404656     0.000001   0.000000    -0.000000   0.000000   )
+     freq (    5) =       7.982286 [THz] =     266.260387 [cm-1]
+ (  0.051799  -0.362184    -0.000000  -0.000000     0.000000   0.000000   )
+ (  0.188926  -0.313316    -0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.000000   0.000000    -0.052839   0.594956     0.075002   0.061233   )
+ ( -0.000000  -0.000000     0.335330  -0.494286     0.096823   0.000000   )
+     freq (    6) =       7.982762 [THz] =     266.276276 [cm-1]
+ (  0.000000  -0.000000     0.584683   0.122019    -0.036831  -0.089529   )
+ (  0.000000  -0.000000     0.528784   0.277723    -0.085365   0.045660   )
+ ( -0.361670  -0.055495    -0.000000   0.000000     0.000000   0.000000   )
+ (  0.314383   0.187213     0.000000  -0.000000     0.000000   0.000000   )
+     freq (    7) =      10.749040 [THz] =     358.549396 [cm-1]
+ ( -0.434596   0.037836    -0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.433374  -0.049924     0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.000000  -0.000000    -0.238062   0.035406    -0.501570  -0.013973   )
+ ( -0.000000   0.000000     0.236984   0.042022     0.501764   0.000000   )
+     freq (    8) =      10.749096 [THz] =     358.551245 [cm-1]
+ (  0.000000  -0.000000    -0.051906  -0.235031     0.192099   0.463567   )
+ (  0.000000   0.000000     0.058354  -0.233514    -0.204781   0.458106   )
+ ( -0.119778  -0.419432     0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.131273   0.415977    -0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    9) =      12.340904 [THz] =     411.648263 [cm-1]
+ (  0.049186   0.525108     0.000001   0.000000     0.000000   0.000000   )
+ (  0.266730  -0.454987    -0.000001  -0.000000    -0.000000   0.000000   )
+ (  0.000001   0.000000     0.054543   0.447254    -0.124339  -0.058058   )
+ (  0.000001   0.000000    -0.238645   0.382177     0.137226   0.000000   )
+     freq (   10) =      12.341119 [THz] =     411.655422 [cm-1]
+ ( -0.000000  -0.000001     0.444437   0.074175     0.052530   0.126780   )
+ ( -0.000000   0.000001    -0.434122  -0.120682    -0.101205   0.092683   )
+ (  0.522420   0.072245    -0.000000  -0.000001     0.000000   0.000000   )
+ (  0.503976   0.155401     0.000000  -0.000000    -0.000000   0.000000   )
+     freq (   11) =      13.014033 [THz] =     434.101420 [cm-1]
+ (  0.360241  -0.239101    -0.000000   0.000000     0.000000   0.000000   )
+ (  0.390818   0.184944     0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.000000   0.000000     0.248232  -0.149888    -0.473559   0.068651   )
+ ( -0.000000  -0.000000    -0.267169  -0.112724     0.478509   0.000000   )
+     freq (   12) =      13.014089 [THz] =     434.103293 [cm-1]
+ ( -0.000000   0.000000    -0.001916   0.289998     0.183103   0.442057   )
+ ( -0.000000  -0.000000     0.043497   0.286724    -0.117795   0.463751   )
+ ( -0.021323   0.431858    -0.000000   0.000000     0.000000  -0.000000   )
+ ( -0.083054  -0.424333     0.000000   0.000000    -0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.5000      0.2865      0.0000
  **************************************************************************
-     freq (    1) =       3.448246 [THz] =     115.021115 [cm-1]
- (  0.000000  -0.000000    -0.110139   0.097575     0.231934  -0.644910   )
- ( -0.000000  -0.000000     0.059502  -0.134577    -0.543963   0.416900   )
- (  0.084509  -0.038790    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.011282  -0.092299    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    2) =       3.448764 [THz] =     115.038378 [cm-1]
- (  0.061264  -0.069987     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.065131  -0.066404    -0.000000   0.000000     0.000000  -0.000000   )
- ( -0.000000   0.000000    -0.124918   0.077830    -0.684236   0.038828   )
- ( -0.000000   0.000000    -0.129126  -0.070627    -0.685337   0.000000   )
-     freq (    3) =       4.088878 [THz] =     136.390278 [cm-1]
- (  0.000000  -0.000000    -0.069041   0.519640     0.029134   0.152997   )
- ( -0.000000  -0.000000     0.219091  -0.476227     0.106327  -0.113804   )
- (  0.057489  -0.444573    -0.000000   0.000000     0.000000   0.000000   )
- (  0.188775  -0.406589    -0.000000  -0.000000     0.000000   0.000000   )
-     freq (    4) =       4.089015 [THz] =     136.394861 [cm-1]
- (  0.448261  -0.002468     0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.425973  -0.139609    -0.000000   0.000000    -0.000000   0.000000   )
- ( -0.000000   0.000000    -0.524178   0.004721     0.148309   0.047704   )
- ( -0.000000   0.000000    -0.497554  -0.164999     0.155793   0.000000   )
-     freq (    5) =       8.029620 [THz] =     267.839283 [cm-1]
- ( -0.000000   0.000000    -0.579451  -0.154894     0.027577   0.074463   )
- ( -0.000000   0.000000    -0.531014  -0.278890     0.070749  -0.036054   )
- (  0.357252   0.079436     0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.316502  -0.183753    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    6) =       8.029632 [THz] =     267.839694 [cm-1]
- (  0.091335  -0.354397    -0.000000  -0.000000     0.000000   0.000000   )
- (  0.198521  -0.307455    -0.000000  -0.000000     0.000000  -0.000000   )
- (  0.000000   0.000000    -0.124933   0.586641     0.053848   0.058359   )
- ( -0.000000  -0.000000     0.346421  -0.489641     0.079406   0.000000   )
-     freq (    7) =      10.733073 [THz] =     358.016783 [cm-1]
- (  0.000000  -0.000000     0.086732  -0.223633    -0.112965   0.489474   )
- (  0.000000   0.000000     0.160853  -0.177934    -0.386590   0.320771   )
- (  0.137440  -0.413800     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.307985   0.308651    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    8) =      10.733171 [THz] =     358.020064 [cm-1]
- ( -0.434940   0.030851     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.434114  -0.040868     0.000000  -0.000000    -0.000000   0.000000   )
- (  0.000000  -0.000000    -0.238147   0.028744    -0.502196  -0.011579   )
- ( -0.000000   0.000000     0.237421   0.034226     0.502329   0.000000   )
-     freq (    9) =      12.360939 [THz] =     412.316554 [cm-1]
- ( -0.000594   0.531496     0.000000   0.000000     0.000000   0.000000   )
- (  0.263565  -0.461543    -0.000000  -0.000000    -0.000000   0.000000   )
- (  0.000000   0.000000     0.008446   0.451597    -0.100834  -0.057731   )
- (  0.000000   0.000000    -0.231711   0.387713     0.116191   0.000000   )
-     freq (   10) =      12.360966 [THz] =     412.317447 [cm-1]
- ( -0.000000   0.000000    -0.441614  -0.094817    -0.037343  -0.110028   )
- (  0.000000  -0.000000     0.433786   0.125870     0.085041  -0.079175   )
- ( -0.521761  -0.101248     0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.507403  -0.158203    -0.000000   0.000000     0.000000   0.000000   )
-     freq (   11) =      13.012180 [THz] =     434.039614 [cm-1]
- ( -0.000000   0.000000    -0.094360   0.270830     0.001569   0.483619   )
- ( -0.000000  -0.000000    -0.048687   0.282634    -0.235710   0.422292   )
- ( -0.153392   0.400411    -0.000000   0.000000     0.000000  -0.000000   )
- (  0.059837  -0.424591     0.000000   0.000000    -0.000000   0.000000   )
-     freq (   12) =      13.012213 [THz] =     434.040700 [cm-1]
- (  0.379317  -0.199926    -0.000000   0.000000     0.000000   0.000000   )
- (  0.399905   0.154686    -0.000000   0.000000    -0.000000   0.000000   )
- ( -0.000000   0.000000     0.257674  -0.125900    -0.480384   0.055968   )
- (  0.000000  -0.000000    -0.270512  -0.095235     0.483634   0.000000   )
+     freq (    1) =       3.449088 [THz] =     115.049202 [cm-1]
+ ( -0.000001   0.000001    -0.027273   0.144571    -0.211800  -0.651808   )
+ (  0.000001   0.000001    -0.035424  -0.142793    -0.174510   0.662766   )
+ (  0.043024  -0.082412     0.000002  -0.000001     0.000012  -0.000001   )
+ ( -0.047626  -0.079840     0.000002   0.000001     0.000012   0.000000   )
+     freq (    2) =       3.449308 [THz] =     115.056531 [cm-1]
+ (  0.061451  -0.070018    -0.000000   0.000003    -0.000004  -0.000012   )
+ ( -0.065321  -0.066422    -0.000001  -0.000003    -0.000003   0.000012   )
+ (  0.000001  -0.000001    -0.125147   0.077881    -0.684167   0.038851   )
+ ( -0.000001  -0.000001    -0.129361  -0.070660    -0.685269   0.000000   )
+     freq (    3) =       4.088885 [THz] =     136.390512 [cm-1]
+ (  0.448208  -0.002603    -0.000000   0.000001     0.000000   0.000000   )
+ ( -0.425982  -0.139413     0.000000  -0.000001     0.000000  -0.000000   )
+ (  0.000000  -0.000001    -0.524133   0.004884     0.148626   0.047688   )
+ (  0.000000  -0.000001    -0.497581  -0.164781     0.156089   0.000000   )
+     freq (    4) =       4.089446 [THz] =     136.409230 [cm-1]
+ (  0.000001  -0.000000     0.003366  -0.524208    -0.048076  -0.148107   )
+ ( -0.000001  -0.000000    -0.157675   0.499944    -0.091210   0.126205   )
+ ( -0.001316   0.448270    -0.000001   0.000000     0.000000   0.000000   )
+ ( -0.136320   0.427042    -0.000001  -0.000000     0.000000   0.000000   )
+     freq (    5) =       8.029420 [THz] =     267.832629 [cm-1]
+ (  0.091410  -0.354332    -0.000000  -0.000000     0.000000   0.000000   )
+ (  0.198569  -0.307372    -0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.000000   0.000000    -0.125081   0.586635     0.053826   0.058390   )
+ ( -0.000000  -0.000000     0.346549  -0.489581     0.079414   0.000000   )
+     freq (    6) =       8.029889 [THz] =     267.848269 [cm-1]
+ (  0.000000  -0.000000     0.571925   0.180734    -0.024207  -0.075621   )
+ (  0.000000  -0.000000     0.517972   0.302437    -0.072290   0.032842   )
+ ( -0.353320  -0.095381    -0.000000   0.000000     0.000000   0.000000   )
+ (  0.307931   0.197764     0.000000  -0.000000     0.000000   0.000000   )
+     freq (    7) =      10.733307 [THz] =     358.024584 [cm-1]
+ ( -0.434977   0.030854    -0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.434150  -0.040872     0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.000000  -0.000000    -0.238112   0.028737    -0.502181  -0.011579   )
+ ( -0.000000   0.000000     0.237386   0.034218     0.502314   0.000000   )
+     freq (    8) =      10.733355 [THz] =     358.026200 [cm-1]
+ (  0.000000  -0.000000    -0.040751  -0.236369     0.155096   0.477799   )
+ (  0.000000   0.000000     0.046317  -0.235342    -0.166327   0.474007   )
+ ( -0.095162  -0.425519     0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.105175   0.423155    -0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    9) =      12.360952 [THz] =     412.316993 [cm-1]
+ ( -0.000634   0.531515     0.000001   0.000000     0.000000   0.000000   )
+ (  0.263583  -0.461555    -0.000001  -0.000000    -0.000000   0.000000   )
+ (  0.000001   0.000000     0.008415   0.451577    -0.100823  -0.057737   )
+ (  0.000001   0.000000    -0.231710   0.387689     0.116184   0.000000   )
+     freq (   10) =      12.361179 [THz] =     412.324544 [cm-1]
+ ( -0.000000   0.000001    -0.440348  -0.100505    -0.035918  -0.110502   )
+ (  0.000000  -0.000001     0.432121   0.131450     0.086053  -0.078075   )
+ ( -0.520417  -0.107974     0.000000   0.000001    -0.000000  -0.000000   )
+ ( -0.505327  -0.164731    -0.000000   0.000001     0.000000   0.000000   )
+     freq (   11) =      13.012332 [THz] =     434.044666 [cm-1]
+ (  0.379323  -0.199913    -0.000000   0.000000     0.000000   0.000000   )
+ (  0.399908   0.154678     0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.000000   0.000000     0.257655  -0.125878    -0.480401   0.055965   )
+ ( -0.000000  -0.000000    -0.270490  -0.095218     0.483650   0.000000   )
+     freq (   12) =      13.012377 [THz] =     434.046180 [cm-1]
+ (  0.000000  -0.000000     0.006993  -0.286705    -0.149435  -0.459953   )
+ (  0.000000   0.000000    -0.040107  -0.283972     0.095234  -0.474150   )
+ (  0.023556  -0.428146     0.000000  -0.000000    -0.000000   0.000000   )
+ (  0.072917   0.422548    -0.000000  -0.000000     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.5000      0.3044      0.0000
  **************************************************************************
-     freq (    1) =       3.421357 [THz] =     114.124194 [cm-1]
- (  0.000000  -0.000000    -0.134602   0.103322     0.373031  -0.566193   )
- ( -0.000000  -0.000000     0.105959  -0.132535    -0.573447   0.361779   )
- (  0.095085  -0.049393    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.051261  -0.094092    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    2) =       3.421888 [THz] =     114.141881 [cm-1]
- (  0.091112  -0.056468     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.093603  -0.052234    -0.000000   0.000000     0.000000  -0.000000   )
- ( -0.000000   0.000000    -0.157671   0.062853    -0.677299   0.031065   )
- ( -0.000000   0.000000    -0.160385  -0.055563    -0.678011   0.000000   )
-     freq (    3) =       4.048881 [THz] =     135.056133 [cm-1]
- (  0.000000  -0.000000    -0.113418   0.503422    -0.002094   0.190959   )
- ( -0.000000  -0.000000     0.226116  -0.463864     0.117720  -0.150373   )
- (  0.096004  -0.433608    -0.000000   0.000000     0.000000   0.000000   )
- (  0.196074  -0.398482    -0.000000  -0.000000     0.000000   0.000000   )
-     freq (    4) =       4.049053 [THz] =     135.061875 [cm-1]
- ( -0.443957   0.011081    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.434626   0.091220     0.000000  -0.000000     0.000000  -0.000000   )
- (  0.000000  -0.000000     0.515814  -0.014791    -0.187887  -0.034563   )
- (  0.000000  -0.000000     0.504626   0.107868    -0.191040   0.000000   )
-     freq (    5) =       8.066530 [THz] =     269.070466 [cm-1]
- (  0.000000  -0.000000     0.550903   0.242190    -0.016303  -0.060698   )
- (  0.000000  -0.000000     0.503046   0.330295    -0.059791   0.019364   )
- ( -0.339455  -0.136638    -0.000000   0.000000     0.000000   0.000000   )
- (  0.299402   0.210377     0.000000  -0.000000     0.000000   0.000000   )
-     freq (    6) =       8.066548 [THz] =     269.071081 [cm-1]
- (  0.143675  -0.336538    -0.000000  -0.000000     0.000000   0.000000   )
- (  0.219967  -0.292429    -0.000000  -0.000000     0.000000  -0.000000   )
- (  0.000000   0.000000    -0.218730   0.560631     0.031358   0.054465   )
- ( -0.000000  -0.000000     0.376724  -0.469286     0.062847   0.000000   )
-     freq (    7) =      10.720637 [THz] =     357.601972 [cm-1]
- (  0.000000  -0.000000     0.126710  -0.202745    -0.218540   0.452792   )
- (  0.000000   0.000000     0.176390  -0.161392    -0.405625   0.297067   )
- (  0.217106  -0.378053     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.332387   0.282096    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    8) =      10.720742 [THz] =     357.605460 [cm-1]
- (  0.435330  -0.023465    -0.000000   0.000000     0.000000  -0.000000   )
- (  0.434845   0.031196    -0.000000   0.000000     0.000000  -0.000000   )
- ( -0.000000   0.000000     0.238103  -0.021763     0.502683   0.008933   )
- (  0.000000  -0.000000    -0.237679  -0.025991    -0.502763   0.000000   )
-     freq (    9) =      12.378374 [THz] =     412.898113 [cm-1]
- ( -0.069806   0.530594     0.000000   0.000000     0.000000   0.000000   )
- (  0.271249  -0.461332    -0.000000  -0.000000    -0.000000   0.000000   )
- (  0.000000   0.000000    -0.053128   0.449618    -0.073204  -0.057089   )
- (  0.000000   0.000000    -0.234604   0.387221     0.092833   0.000000   )
-     freq (   10) =      12.378410 [THz] =     412.899330 [cm-1]
- ( -0.000000   0.000000    -0.432446  -0.134058    -0.022439  -0.090084   )
- (  0.000000  -0.000000     0.426114   0.152997     0.072108  -0.058473   )
- ( -0.513212  -0.151700    -0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.501249  -0.187480    -0.000000   0.000000     0.000000   0.000000   )
-     freq (   11) =      13.008528 [THz] =     433.917794 [cm-1]
- (  0.000000  -0.000000     0.117255  -0.258588     0.077153  -0.482185   )
- (  0.000000   0.000000     0.077211  -0.273231     0.252089  -0.418218   )
- (  0.183554  -0.383713     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.107265   0.411610    -0.000000  -0.000000     0.000000   0.000000   )
-     freq (   12) =      13.008570 [THz] =     433.919174 [cm-1]
- (  0.395797  -0.155781    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.407890   0.120617    -0.000000   0.000000    -0.000000   0.000000   )
- ( -0.000000   0.000000     0.266267  -0.098552    -0.486464   0.042651   )
- (  0.000000  -0.000000    -0.273857  -0.074920     0.488330   0.000000   )
+     freq (    1) =       3.422206 [THz] =     114.152513 [cm-1]
+ (  0.000002  -0.000001     0.016590  -0.168851     0.158297   0.659302   )
+ ( -0.000002  -0.000001     0.024314   0.167913     0.127904  -0.665866   )
+ ( -0.028937   0.103148    -0.000003   0.000001    -0.000014   0.000001   )
+ (  0.033636   0.101713    -0.000003  -0.000001    -0.000014   0.000000   )
+     freq (    2) =       3.422400 [THz] =     114.158963 [cm-1]
+ ( -0.091323   0.056493     0.000000  -0.000003     0.000003   0.000013   )
+ (  0.093818   0.052246     0.000000   0.000003     0.000003  -0.000014   )
+ ( -0.000001   0.000002     0.157931  -0.062895     0.677203  -0.031085   )
+ (  0.000001   0.000002     0.160649   0.055587     0.677916   0.000000   )
+     freq (    3) =       4.048951 [THz] =     135.058463 [cm-1]
+ ( -0.443887   0.011149    -0.000000  -0.000001    -0.000000  -0.000000   )
+ (  0.434582   0.091094    -0.000000   0.000001    -0.000000   0.000000   )
+ (  0.000000   0.000001     0.515746  -0.014873    -0.188233  -0.034546   )
+ ( -0.000000   0.000001     0.504589   0.107729    -0.191377   0.000000   )
+     freq (    4) =       4.049451 [THz] =     135.075152 [cm-1]
+ ( -0.000001   0.000000     0.012793   0.515894     0.044541   0.185676   )
+ (  0.000001   0.000000     0.106151  -0.505017     0.077479  -0.174518   )
+ ( -0.012650  -0.443926     0.000001  -0.000000    -0.000000  -0.000000   )
+ (  0.092957  -0.434268     0.000001   0.000000    -0.000000   0.000000   )
+     freq (    5) =       8.066337 [THz] =     269.064034 [cm-1]
+ (  0.143762  -0.336452    -0.000000  -0.000000     0.000000   0.000000   )
+ (  0.220029  -0.292327    -0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.000000   0.000000    -0.218915   0.560587     0.031329   0.054492   )
+ ( -0.000000  -0.000000     0.376882  -0.469192     0.062856   0.000000   )
+     freq (    6) =       8.066798 [THz] =     269.079432 [cm-1]
+ ( -0.000000   0.000000    -0.541833  -0.261867     0.014107   0.061240   )
+ ( -0.000000   0.000000    -0.490834  -0.348195     0.060445  -0.017198   )
+ (  0.334308   0.148765     0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.291626  -0.221014    -0.000000   0.000000    -0.000000   0.000000   )
+     freq (    7) =      10.720878 [THz] =     357.610001 [cm-1]
+ ( -0.435367   0.023468    -0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.434882  -0.031199     0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.000000  -0.000000    -0.238067   0.021758    -0.502668  -0.008931   )
+ ( -0.000000   0.000000     0.237643   0.025984     0.502748   0.000000   )
+     freq (    8) =      10.720920 [THz] =     357.611407 [cm-1]
+ (  0.000000  -0.000000    -0.030200  -0.237162     0.117340   0.488890   )
+ (  0.000000   0.000000     0.034433  -0.236584    -0.126058   0.486714   )
+ ( -0.071154  -0.430114     0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.078829   0.428773    -0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    9) =      12.378386 [THz] =     412.898510 [cm-1]
+ (  0.069853  -0.530607    -0.000001  -0.000000    -0.000000  -0.000000   )
+ ( -0.271276   0.461338     0.000001   0.000000     0.000000  -0.000000   )
+ ( -0.000001  -0.000000     0.053160  -0.449593     0.073193   0.057094   )
+ ( -0.000001  -0.000000     0.234609  -0.387193    -0.092827   0.000000   )
+     freq (   10) =      12.378624 [THz] =     412.906448 [cm-1]
+ (  0.000000  -0.000001     0.431307   0.137659     0.021684   0.090269   )
+ ( -0.000000   0.000001    -0.424818  -0.156542    -0.072592   0.057872   )
+ (  0.511933   0.155979     0.000000  -0.000001     0.000000   0.000000   )
+ (  0.499675   0.191652     0.000000  -0.000001    -0.000000   0.000000   )
+     freq (   11) =      13.008691 [THz] =     433.923209 [cm-1]
+ (  0.395801  -0.155769    -0.000000   0.000000     0.000000   0.000000   )
+ (  0.407892   0.120609     0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.000000   0.000000     0.266246  -0.098534    -0.486480   0.042647   )
+ ( -0.000000  -0.000000    -0.273834  -0.074907     0.488345   0.000000   )
+     freq (   12) =      13.008725 [THz] =     433.924365 [cm-1]
+ (  0.000000  -0.000000     0.008929  -0.283783    -0.113990  -0.474826   )
+ (  0.000000   0.000000    -0.033671  -0.281920     0.072100  -0.482965   )
+ (  0.022077  -0.424790     0.000000  -0.000000    -0.000000   0.000000   )
+ (  0.059079   0.421241    -0.000000  -0.000000     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.5000      0.3224      0.0000
  **************************************************************************
-     freq (    1) =       3.399267 [THz] =     113.387345 [cm-1]
- ( -0.000000   0.000000     0.164595  -0.089739    -0.511333   0.434657   )
- (  0.000000   0.000000    -0.151702   0.110141     0.612062  -0.275261   )
- ( -0.110730   0.046961     0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.089944   0.079853     0.000000   0.000000     0.000000   0.000000   )
-     freq (    2) =       3.399806 [THz] =     113.405331 [cm-1]
- ( -0.113618   0.039628    -0.000000   0.000000     0.000000  -0.000000   )
- (  0.114837   0.035941     0.000000  -0.000000    -0.000000   0.000000   )
- (  0.000000  -0.000000     0.182264  -0.044138     0.670733  -0.021653   )
- (  0.000000  -0.000000     0.183594   0.038234     0.671083   0.000000   )
-     freq (    3) =       4.021344 [THz] =     134.137609 [cm-1]
- ( -0.000000   0.000000     0.198122  -0.468753     0.058231  -0.209766   )
- (  0.000000   0.000000    -0.269658   0.431586    -0.138164   0.168237   )
- ( -0.170087   0.405828     0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.234286   0.372472     0.000000   0.000000    -0.000000   0.000000   )
-     freq (    4) =       4.021547 [THz] =     134.144366 [cm-1]
- (  0.439890  -0.010330     0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.436520  -0.055319    -0.000000   0.000000    -0.000000   0.000000   )
- ( -0.000000   0.000000    -0.508703   0.013483     0.216638   0.022300   )
- ( -0.000000   0.000000    -0.504649  -0.065502     0.217783   0.000000   )
-     freq (    5) =       8.093018 [THz] =     269.954011 [cm-1]
- (  0.000000  -0.000000     0.476270   0.370206    -0.007276  -0.047256   )
- (  0.000000  -0.000000     0.432254   0.420764    -0.047808  -0.000700   )
- ( -0.293448  -0.218441    -0.000000   0.000000     0.000000   0.000000   )
- (  0.256763   0.260578     0.000000  -0.000000     0.000000   0.000000   )
-     freq (    6) =       8.093041 [THz] =     269.954802 [cm-1]
- (  0.215873  -0.295343    -0.000000  -0.000000     0.000000   0.000000   )
- (  0.260502  -0.256840    -0.000000  -0.000000     0.000000   0.000000   )
- (  0.000000   0.000000    -0.345738   0.494319     0.007009   0.047291   )
- ( -0.000000  -0.000000     0.438288  -0.414475     0.047808   0.000000   )
-     freq (    7) =      10.711659 [THz] =     357.302482 [cm-1]
- (  0.000000  -0.000000     0.173016  -0.164085    -0.338695   0.371995   )
- (  0.000000   0.000000     0.199548  -0.130535    -0.440049   0.243827   )
- (  0.308721  -0.307796     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.370670   0.229458    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    8) =      10.711768 [THz] =     357.306134 [cm-1]
- ( -0.435662   0.015794     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.435439  -0.021058     0.000000  -0.000000    -0.000000   0.000000   )
- (  0.000000  -0.000000    -0.238015   0.014593    -0.503039  -0.006080   )
- ( -0.000000   0.000000     0.237821   0.017468     0.503076   0.000000   )
-     freq (    9) =      12.391958 [THz] =     413.351224 [cm-1]
- (  0.174758  -0.508955    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.305826   0.442771     0.000000   0.000000     0.000000  -0.000000   )
- ( -0.000000  -0.000000     0.143934  -0.430248     0.040236   0.054543   )
- ( -0.000000  -0.000000     0.260787  -0.371242    -0.067778   0.000000   )
-     freq (   10) =      12.392003 [THz] =     413.352721 [cm-1]
- ( -0.000000   0.000000    -0.408001  -0.198415    -0.010781  -0.066919   )
- (  0.000000  -0.000000     0.402999   0.208388     0.060085  -0.031372   )
- ( -0.485778  -0.231499    -0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.476023  -0.250947    -0.000000   0.000000     0.000000   0.000000   )
-     freq (   11) =      13.004498 [THz] =     433.783356 [cm-1]
- ( -0.000000   0.000000    -0.153520   0.236067    -0.187733   0.454972   )
- ( -0.000000  -0.000000    -0.125449   0.252109    -0.296679   0.392715   )
- ( -0.234652   0.351282    -0.000000   0.000000     0.000000  -0.000000   )
- (  0.183525  -0.380499     0.000000   0.000000    -0.000000   0.000000   )
-     freq (   12) =      13.004547 [THz] =     433.784994 [cm-1]
- (  0.408664  -0.107002    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.414223   0.082917    -0.000000   0.000000    -0.000000   0.000000   )
- ( -0.000000   0.000000     0.273260  -0.067964    -0.491350   0.028787   )
- (  0.000000  -0.000000    -0.276768  -0.051865     0.492193   0.000000   )
+     freq (    1) =       3.400119 [THz] =     113.415750 [cm-1]
+ (  0.000002  -0.000001     0.009045  -0.187231     0.104995   0.662855   )
+ ( -0.000002  -0.000001     0.015086   0.186841     0.083539  -0.665899   )
+ ( -0.017532   0.118974    -0.000003   0.000001    -0.000012   0.000000   )
+ (  0.021364   0.118346    -0.000003  -0.000001    -0.000012   0.000000   )
+     freq (    2) =       3.400289 [THz] =     113.421435 [cm-1]
+ ( -0.113843   0.039644     0.000000  -0.000003     0.000002   0.000012   )
+ (  0.115064   0.035948     0.000000   0.000003     0.000002  -0.000012   )
+ ( -0.000000   0.000002     0.182542  -0.044167     0.670616  -0.021666   )
+ (  0.000000   0.000002     0.183873   0.038249     0.670966   0.000000   )
+     freq (    3) =       4.021467 [THz] =     134.141700 [cm-1]
+ ( -0.439807   0.010363    -0.000000  -0.000001    -0.000000  -0.000000   )
+ (  0.436447   0.055243    -0.000000   0.000001    -0.000000   0.000000   )
+ (  0.000000   0.000001     0.508619  -0.013523    -0.217000  -0.022287   )
+ ( -0.000000   0.000001     0.504576   0.065418    -0.218142   0.000000   )
+     freq (    4) =       4.021915 [THz] =     134.156646 [cm-1]
+ ( -0.000001   0.000000     0.014178   0.508717     0.034029   0.214997   )
+ (  0.000001   0.000000     0.066331  -0.504574     0.055921  -0.210368   )
+ ( -0.013582  -0.439817     0.000001  -0.000000    -0.000000  -0.000000   )
+ (  0.058664  -0.436099     0.000001   0.000000    -0.000000   0.000000   )
+     freq (    5) =       8.092832 [THz] =     269.947819 [cm-1]
+ (  0.215958  -0.295225    -0.000000  -0.000000     0.000000   0.000000   )
+ (  0.260566  -0.256712    -0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.000000   0.000000    -0.345941   0.494209     0.006975   0.047309   )
+ ( -0.000000  -0.000000     0.438462  -0.414330     0.047820   0.000000   )
+     freq (    6) =       8.093288 [THz] =     269.963015 [cm-1]
+ (  0.000000  -0.000000     0.468863   0.379553    -0.006340  -0.047386   )
+ (  0.000000  -0.000000     0.423855   0.429233    -0.047780  -0.001646   )
+ ( -0.289064  -0.224194    -0.000000   0.000000     0.000000   0.000000   )
+ (  0.251554   0.265597     0.000000  -0.000000     0.000000   0.000000   )
+     freq (    7) =      10.711905 [THz] =     357.310694 [cm-1]
+ ( -0.435699   0.015797    -0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.435476  -0.021059     0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.000000  -0.000000    -0.237978   0.014590    -0.503025  -0.006077   )
+ ( -0.000000   0.000000     0.237784   0.017463     0.503061   0.000000   )
+     freq (    8) =      10.711942 [THz] =     357.311933 [cm-1]
+ (  0.000000  -0.000000    -0.020268  -0.237581     0.079360   0.496788   )
+ (  0.000000   0.000000     0.022503  -0.237379    -0.084032   0.496019   )
+ ( -0.047897  -0.433306     0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.051973   0.432837    -0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    9) =      12.391969 [THz] =     413.351586 [cm-1]
+ (  0.174814  -0.508955    -0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.305865   0.442766     0.000000   0.000000     0.000000  -0.000000   )
+ ( -0.000001  -0.000000     0.143968  -0.430214     0.040225   0.054546   )
+ ( -0.000001  -0.000000     0.260800  -0.371207    -0.067774   0.000000   )
+     freq (   10) =      12.392217 [THz] =     413.359857 [cm-1]
+ ( -0.000000   0.000001    -0.407506  -0.199416    -0.010614  -0.066945   )
+ (  0.000000  -0.000001     0.402480   0.209375     0.060160  -0.031226   )
+ ( -0.485211  -0.232697    -0.000000   0.000001    -0.000000  -0.000000   )
+ ( -0.475410  -0.252118    -0.000000   0.000000     0.000000   0.000000   )
+     freq (   11) =      13.004670 [THz] =     433.789098 [cm-1]
+ (  0.408667  -0.106993    -0.000000   0.000000     0.000000   0.000000   )
+ (  0.414225   0.082911     0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.000000   0.000000     0.273238  -0.067951    -0.491364   0.028784   )
+ ( -0.000000  -0.000000    -0.276744  -0.051856     0.492207   0.000000   )
+     freq (   12) =      13.004695 [THz] =     433.789945 [cm-1]
+ (  0.000000  -0.000000     0.007924  -0.281477    -0.077016  -0.486118   )
+ (  0.000000   0.000000    -0.024396  -0.280529     0.048413  -0.489794   )
+ (  0.017086  -0.422107     0.000000  -0.000000    -0.000000   0.000000   )
+ (  0.041779   0.420382    -0.000000  -0.000000     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.5000      0.3403      0.0000
  **************************************************************************
-     freq (    1) =       3.384749 [THz] =     112.903075 [cm-1]
- (  0.000000  -0.000000    -0.191319   0.053428     0.621052  -0.241195   )
- ( -0.000000  -0.000000     0.188041  -0.064018    -0.648694   0.151908   )
- (  0.125733  -0.029209    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.120243  -0.046943    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    2) =       3.385294 [THz] =     112.921240 [cm-1]
- (  0.127516  -0.020422     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.127839  -0.018293    -0.000000   0.000000     0.000000  -0.000000   )
- ( -0.000000   0.000000    -0.197403   0.022755    -0.666118   0.011110   )
- ( -0.000000   0.000000    -0.197755  -0.019460    -0.666211   0.000000   )
-     freq (    3) =       4.005299 [THz] =     133.602404 [cm-1]
- ( -0.000000   0.000000     0.354283  -0.358572     0.154040  -0.176406   )
- (  0.000000   0.000000    -0.381977   0.328913    -0.186534   0.141607   )
- ( -0.306695   0.311449     0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.331707   0.284662     0.000000   0.000000    -0.000000   0.000000   )
-     freq (    4) =       4.005523 [THz] =     133.609851 [cm-1]
- ( -0.437046   0.005823    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.436302   0.026154     0.000000  -0.000000     0.000000  -0.000000   )
- (  0.000000  -0.000000     0.503993  -0.007561    -0.234034  -0.010902   )
- (  0.000000  -0.000000     0.503095   0.031005    -0.234288   0.000000   )
-     freq (    5) =       8.108956 [THz] =     270.485662 [cm-1]
- (  0.000000  -0.000000     0.338600   0.500288    -0.004297  -0.035738   )
- (  0.000000  -0.000000     0.310285   0.518325    -0.030573  -0.019000   )
- ( -0.208127  -0.300748    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.184593   0.315740     0.000000  -0.000000     0.000000   0.000000   )
-     freq (    6) =       8.108983 [THz] =     270.486572 [cm-1]
- (  0.308580  -0.196330    -0.000000  -0.000000     0.000000   0.000000   )
- (  0.323414  -0.170793    -0.000000  -0.000000     0.000000   0.000000   )
- (  0.000000   0.000000    -0.506298   0.329546    -0.017828   0.031261   )
- ( -0.000000  -0.000000     0.537083  -0.276549     0.035987   0.000000   )
-     freq (    7) =      10.706236 [THz] =     357.121590 [cm-1]
- (  0.000000  -0.000000     0.217638  -0.096412    -0.452320   0.220661   )
- (  0.000000   0.000000     0.225382  -0.076580    -0.482162   0.144240   )
- (  0.396348  -0.181553     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.414499   0.135070    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    8) =      10.706349 [THz] =     357.125348 [cm-1]
- ( -0.435882   0.007941     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.435826  -0.010607     0.000000  -0.000000    -0.000000   0.000000   )
- (  0.000000  -0.000000    -0.237936   0.007319    -0.503256  -0.003079   )
- ( -0.000000   0.000000     0.237887   0.008774     0.503266   0.000000   )
-     freq (    9) =      12.400613 [THz] =     413.639924 [cm-1]
- (  0.353971  -0.407887    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.407065   0.354917     0.000000   0.000000     0.000000   0.000000   )
- ( -0.000000  -0.000000     0.296523  -0.344238     0.000101   0.043664   )
- ( -0.000000  -0.000000     0.343549  -0.297321    -0.043664   0.000000   )
-     freq (   10) =      12.400664 [THz] =     413.641611 [cm-1]
- ( -0.000000   0.000000    -0.322407  -0.320130    -0.003295  -0.043542   )
- (  0.000000  -0.000000     0.318952   0.323571     0.043530   0.003453   )
- ( -0.384628  -0.379112    -0.000000   0.000000     0.000000  -0.000000   )
- ( -0.377707  -0.386007    -0.000000   0.000000     0.000000   0.000000   )
-     freq (   11) =      13.001448 [THz] =     433.681640 [cm-1]
- ( -0.000000   0.000000    -0.218776   0.174816    -0.355465   0.344136   )
- ( -0.000000  -0.000000    -0.207464   0.188101    -0.396413   0.296043   )
- ( -0.329974   0.260594    -0.000000   0.000000     0.000000  -0.000000   )
- (  0.309876  -0.284198     0.000000   0.000000    -0.000000   0.000000   )
-     freq (   12) =      13.001503 [THz] =     433.683456 [cm-1]
- (  0.416910  -0.054535    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.418330   0.042287    -0.000000   0.000000    -0.000000   0.000000   )
- ( -0.000000   0.000000     0.277869  -0.034733    -0.494554   0.014508   )
- (  0.000000  -0.000000    -0.278768  -0.026571     0.494767   0.000000   )
+     freq (    1) =       3.385601 [THz] =     112.931502 [cm-1]
+ (  0.000001  -0.000000     0.003886  -0.198582     0.052278   0.664198   )
+ ( -0.000001  -0.000000     0.007199   0.198489     0.041188  -0.664978   )
+ ( -0.008205   0.128803    -0.000002   0.000000    -0.000007   0.000000   )
+ (  0.010354   0.128648    -0.000002  -0.000000    -0.000007   0.000000   )
+     freq (    2) =       3.385756 [THz] =     112.936678 [cm-1]
+ (  0.127747  -0.020430    -0.000000   0.000002    -0.000001  -0.000007   )
+ ( -0.128070  -0.018296    -0.000000  -0.000002    -0.000000   0.000007   )
+ (  0.000000  -0.000001    -0.197687   0.022770    -0.665989   0.011117   )
+ ( -0.000000  -0.000001    -0.198040  -0.019468    -0.666081   0.000000   )
+     freq (    3) =       4.005457 [THz] =     133.607651 [cm-1]
+ ( -0.436956   0.005836    -0.000000  -0.000001    -0.000000  -0.000000   )
+ (  0.436214   0.026118    -0.000000   0.000001    -0.000000   0.000000   )
+ (  0.000000   0.000001     0.503899  -0.007577    -0.234402  -0.010895   )
+ ( -0.000000   0.000001     0.503004   0.030965    -0.234656   0.000000   )
+     freq (    4) =       4.005870 [THz] =     133.621431 [cm-1]
+ (  0.000001  -0.000000    -0.008531  -0.504015    -0.018361  -0.233449   )
+ ( -0.000001  -0.000000    -0.032037   0.503068    -0.029233   0.232338   )
+ (  0.008128   0.437029    -0.000001   0.000000     0.000000   0.000000   )
+ ( -0.028509   0.436174    -0.000001  -0.000000     0.000000   0.000000   )
+     freq (    5) =       8.108776 [THz] =     270.479652 [cm-1]
+ (  0.308609  -0.196199    -0.000000  -0.000000    -0.000000   0.000000   )
+ (  0.323432  -0.170661    -0.000000  -0.000000     0.000000   0.000000   )
+ (  0.000000   0.000000    -0.506434   0.329386    -0.017858   0.031265   )
+ ( -0.000000  -0.000000     0.537201  -0.276378     0.036005   0.000000   )
+     freq (    6) =       8.109227 [THz] =     270.494712 [cm-1]
+ ( -0.000000   0.000000    -0.271571  -0.539625    -0.000326   0.035991   )
+ ( -0.000000   0.000000    -0.241174  -0.553878     0.027877   0.022766   )
+ (  0.167789   0.324971     0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.142525  -0.336817    -0.000000   0.000000    -0.000000   0.000000   )
+     freq (    7) =      10.706486 [THz] =     357.129922 [cm-1]
+ ( -0.435920   0.007943    -0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.435863  -0.010608     0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.000000  -0.000000    -0.237898   0.007317    -0.503242  -0.003077   )
+ ( -0.000000   0.000000     0.237849   0.008771     0.503251   0.000000   )
+     freq (    8) =      10.706520 [THz] =     357.131054 [cm-1]
+ (  0.000000  -0.000000    -0.010966  -0.237778     0.041696   0.501546   )
+ (  0.000000   0.000000     0.010324  -0.237806    -0.040341   0.501656   )
+ ( -0.025538  -0.435204     0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.024363   0.435272    -0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    9) =      12.400623 [THz] =     413.640262 [cm-1]
+ (  0.354029  -0.407861    -0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.407112   0.354890     0.000000   0.000000     0.000000   0.000000   )
+ ( -0.000000  -0.000000     0.296547  -0.344189     0.000092   0.043664   )
+ ( -0.000000  -0.000000     0.343562  -0.297274    -0.043664   0.000000   )
+     freq (   10) =      12.400878 [THz] =     413.648758 [cm-1]
+ (  0.000000  -0.000000     0.323438   0.319079     0.003434   0.043529   )
+ ( -0.000000   0.000000    -0.319996  -0.322531    -0.043539  -0.003310   )
+ (  0.385858   0.377867     0.000000  -0.000000     0.000000   0.000000   )
+ (  0.378962   0.384783     0.000000  -0.000000    -0.000000   0.000000   )
+     freq (   11) =      13.001627 [THz] =     433.687610 [cm-1]
+ ( -0.416912   0.054530     0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.418331  -0.042284    -0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.000000  -0.000000    -0.277845   0.034726     0.494568  -0.014506   )
+ (  0.000000   0.000000     0.278743   0.026566    -0.494780   0.000000   )
+     freq (   12) =      13.001646 [THz] =     433.688244 [cm-1]
+ (  0.000000  -0.000000     0.004636  -0.279995    -0.038791  -0.493233   )
+ (  0.000000   0.000000    -0.012812  -0.279741     0.024369  -0.494155   )
+ (  0.009363  -0.420369     0.000000  -0.000000    -0.000000   0.000000   )
+ (  0.021636   0.419916    -0.000000  -0.000000     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.5000      0.3582      0.0000
  **************************************************************************
-     freq (    1) =       3.379688 [THz] =     112.734264 [cm-1]
- (  0.000000   0.000000    -0.202428  -0.000043     0.664501   0.000141   )
- ( -0.000000   0.000000     0.202428   0.000043    -0.664501  -0.000141   )
- (  0.132143   0.000028    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.132143   0.000028    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    2) =       3.380235 [THz] =     112.752489 [cm-1]
- ( -0.132204   0.000000    -0.000000  -0.000000     0.000000   0.000000   )
- (  0.132204   0.000000     0.000000   0.000000    -0.000000  -0.000000   )
- (  0.000000   0.000000     0.202501  -0.000000     0.664466  -0.000000   )
- (  0.000000   0.000000     0.202501  -0.000000     0.664466   0.000000   )
-     freq (    3) =       4.000036 [THz] =     133.426850 [cm-1]
- (  0.000000   0.000000    -0.502373  -0.000179    -0.239752  -0.000085   )
- ( -0.000000  -0.000000     0.502373   0.000179     0.239752   0.000085   )
- (  0.436051   0.000155    -0.000000  -0.000000     0.000000  -0.000000   )
- (  0.436051   0.000155    -0.000000  -0.000000     0.000000   0.000000   )
-     freq (    4) =       4.000267 [THz] =     133.434541 [cm-1]
- ( -0.436028   0.000000    -0.000000  -0.000000    -0.000000  -0.000000   )
- (  0.436028  -0.000000     0.000000   0.000000     0.000000   0.000000   )
- (  0.000000   0.000000     0.502347  -0.000000    -0.239847  -0.000000   )
- (  0.000000   0.000000     0.502347  -0.000000    -0.239847   0.000000   )
-     freq (    5) =       8.114276 [THz] =     270.663120 [cm-1]
- (  0.000000  -0.000000    -0.603762   0.027595     0.031063  -0.001420   )
- (  0.000000  -0.000000    -0.603762   0.027595     0.031063  -0.001420   )
- (  0.365327  -0.016698    -0.000000   0.000000    -0.000000   0.000000   )
- ( -0.365327   0.016698     0.000000  -0.000000     0.000000   0.000000   )
-     freq (    6) =       8.114305 [THz] =     270.664071 [cm-1]
- (  0.365709  -0.000000     0.000000  -0.000000    -0.000000   0.000000   )
- (  0.365709  -0.000000     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.000000   0.000000    -0.604393   0.000000    -0.031086   0.000000   )
- (  0.000000  -0.000000     0.604393  -0.000000     0.031086   0.000000   )
-     freq (    7) =      10.704423 [THz] =     357.061103 [cm-1]
- (  0.000000   0.000000     0.237894  -0.000015    -0.503338   0.000032   )
- (  0.000000   0.000000     0.237894  -0.000015    -0.503338   0.000032   )
- (  0.435956  -0.000027     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.435956   0.000027    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    8) =      10.704536 [THz] =     357.064897 [cm-1]
- ( -0.435960  -0.000000     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.435960  -0.000000     0.000000  -0.000000    -0.000000   0.000000   )
- (  0.000000  -0.000000    -0.237905   0.000000    -0.503329  -0.000000   )
- ( -0.000000   0.000000     0.237905  -0.000000     0.503329   0.000000   )
-     freq (    9) =      12.403588 [THz] =     413.739170 [cm-1]
- (  0.540741  -0.000000     0.000000   0.000000     0.000000   0.000000   )
- ( -0.540741   0.000000     0.000000  -0.000000     0.000000  -0.000000   )
- (  0.000000   0.000000     0.454578  -0.000000    -0.030948   0.000000   )
- ( -0.000000   0.000000     0.454578  -0.000000    -0.030948   0.000000   )
-     freq (   10) =      12.403641 [THz] =     413.740926 [cm-1]
- (  0.000000  -0.000000    -0.454574  -0.002545    -0.030948  -0.000173   )
- ( -0.000000   0.000000     0.454574   0.002545     0.030948   0.000173   )
- ( -0.540730  -0.003027     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.540730  -0.003027     0.000000  -0.000000    -0.000000   0.000000   )
-     freq (   11) =      13.000320 [THz] =     433.643984 [cm-1]
- (  0.000000  -0.000000     0.279493   0.000040     0.495666   0.000070   )
- (  0.000000   0.000000     0.279493   0.000040     0.495666   0.000070   )
- (  0.419761   0.000059     0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.419761  -0.000059    -0.000000  -0.000000     0.000000   0.000000   )
-     freq (   12) =      13.000376 [THz] =     433.645862 [cm-1]
- (  0.419757  -0.000000    -0.000000  -0.000000    -0.000000  -0.000000   )
- (  0.419757   0.000000    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.000000  -0.000000     0.279483  -0.000000    -0.495675   0.000000   )
- (  0.000000   0.000000    -0.279483  -0.000000     0.495675   0.000000   )
+     freq (    1) =       3.380541 [THz] =     112.762694 [cm-1]
+ ( -0.000000   0.000000    -0.005771   0.202326     0.018945  -0.664240   )
+ (  0.000000  -0.000000     0.005771  -0.202326    -0.018945   0.664240   )
+ (  0.003767  -0.132072     0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.003767  -0.132072     0.000000  -0.000000     0.000000   0.000000   )
+     freq (    2) =       3.380690 [THz] =     112.767693 [cm-1]
+ ( -0.132437   0.000000     0.000000  -0.000000    -0.000000   0.000000   )
+ (  0.132437   0.000000     0.000000   0.000000     0.000000  -0.000000   )
+ ( -0.000000   0.000000     0.202787  -0.000000     0.664332  -0.000000   )
+ (  0.000000   0.000000     0.202787  -0.000000     0.664332   0.000000   )
+     freq (    3) =       4.000206 [THz] =     133.432497 [cm-1]
+ ( -0.435936   0.000000     0.000000   0.000000     0.000000   0.000000   )
+ (  0.435936  -0.000000    -0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.000000  -0.000000     0.502251  -0.000000    -0.240217  -0.000000   )
+ ( -0.000000  -0.000000     0.502251  -0.000000    -0.240217   0.000000   )
+     freq (    4) =       4.000607 [THz] =     133.445869 [cm-1]
+ (  0.000000   0.000000     0.502041   0.018619     0.239562   0.008885   )
+ ( -0.000000  -0.000000    -0.502041  -0.018619    -0.239562  -0.008885   )
+ ( -0.435750  -0.016161    -0.000000   0.000000     0.000000   0.000000   )
+ ( -0.435750  -0.016161    -0.000000  -0.000000     0.000000   0.000000   )
+     freq (    5) =       8.114098 [THz] =     270.657176 [cm-1]
+ (  0.365663  -0.000000     0.000000   0.000000     0.000000  -0.000000   )
+ (  0.365663  -0.000000     0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.000000  -0.000000    -0.604420   0.000000    -0.031108   0.000000   )
+ (  0.000000   0.000000     0.604420  -0.000000     0.031108   0.000000   )
+     freq (    6) =       8.114548 [THz] =     270.672190 [cm-1]
+ ( -0.000000   0.000000     0.603619   0.030695    -0.031053  -0.001579   )
+ ( -0.000000   0.000000     0.603619   0.030695    -0.031053  -0.001579   )
+ ( -0.365226  -0.018572     0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.365226   0.018572    -0.000000   0.000000    -0.000000   0.000000   )
+     freq (    7) =      10.704674 [THz] =     357.069476 [cm-1]
+ ( -0.435997  -0.000000     0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.435997  -0.000000     0.000000   0.000000    -0.000000  -0.000000   )
+ (  0.000000   0.000000    -0.237866   0.000000    -0.503315  -0.000000   )
+ ( -0.000000  -0.000000     0.237866  -0.000000     0.503315   0.000000   )
+     freq (    8) =      10.704706 [THz] =     357.070570 [cm-1]
+ ( -0.000000  -0.000000    -0.237831  -0.005156     0.503221   0.010909   )
+ ( -0.000000  -0.000000    -0.237831  -0.005156     0.503221   0.010909   )
+ ( -0.435856  -0.009448    -0.000000   0.000000    -0.000000  -0.000000   )
+ (  0.435856   0.009448     0.000000   0.000000     0.000000   0.000000   )
+     freq (    9) =      12.403598 [THz] =     413.739500 [cm-1]
+ (  0.540759  -0.000000    -0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.540759   0.000000    -0.000000  -0.000000    -0.000000  -0.000000   )
+ (  0.000000   0.000000     0.454557  -0.000000    -0.030951   0.000000   )
+ ( -0.000000   0.000000     0.454557  -0.000000    -0.030951   0.000000   )
+     freq (   10) =      12.403855 [THz] =     413.748077 [cm-1]
+ (  0.000000   0.000000     0.454482   0.009202     0.030940   0.000626   )
+ (  0.000000  -0.000000    -0.454482  -0.009202    -0.030940  -0.000626   )
+ (  0.540633   0.010946     0.000000   0.000000    -0.000000  -0.000000   )
+ (  0.540633   0.010946     0.000000   0.000000     0.000000   0.000000   )
+     freq (   11) =      13.000501 [THz] =     433.650036 [cm-1]
+ ( -0.419758   0.000000     0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.419758  -0.000000     0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.000000  -0.000000    -0.279458   0.000000     0.495688  -0.000000   )
+ ( -0.000000   0.000000     0.279458   0.000000    -0.495688   0.000000   )
+     freq (   12) =      13.000518 [THz] =     433.650594 [cm-1]
+ (  0.000000  -0.000000     0.278404  -0.024555     0.493747  -0.043549   )
+ (  0.000000  -0.000000     0.278404  -0.024555     0.493747  -0.043549   )
+ (  0.418145  -0.036881     0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.418145   0.036881    -0.000000   0.000000     0.000000   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4750      0.3582      0.0000
  **************************************************************************
-     freq (    1) =       3.387791 [THz] =     113.004550 [cm-1]
- (  0.009357   0.000736     0.015160  -0.192629    -0.052453   0.666473   )
- (  0.009357   0.000736    -0.015160   0.192629     0.052453  -0.666473   )
- ( -0.000000   0.124668     0.000895   0.000000    -0.009814  -0.000000   )
- ( -0.000000   0.124668    -0.000895  -0.000000     0.009814   0.000000   )
-     freq (    2) =       3.388325 [THz] =     113.022345 [cm-1]
- ( -0.124339  -0.009786     0.000071  -0.000901     0.000770  -0.009781   )
- (  0.124339   0.009786     0.000071  -0.000901     0.000770  -0.009781   )
- ( -0.000000  -0.009387     0.193289  -0.000000     0.668504   0.000000   )
- (  0.000000   0.009387     0.193289  -0.000000     0.668504   0.000000   )
-     freq (    3) =       3.992780 [THz] =     133.184810 [cm-1]
- ( -0.004493  -0.000354    -0.039646   0.503753    -0.017855   0.226866   )
- ( -0.004493  -0.000354     0.039646  -0.503753     0.017855  -0.226866   )
- (  0.000000  -0.437022    -0.042681  -0.000000    -0.006623  -0.000000   )
- (  0.000000  -0.437022     0.042681   0.000000     0.006623   0.000000   )
-     freq (    4) =       3.992994 [THz] =     133.191954 [cm-1]
- ( -0.435655  -0.034287     0.003349  -0.042552    -0.000520   0.006604   )
- (  0.435655   0.034287     0.003349  -0.042552    -0.000520   0.006604   )
- ( -0.000000  -0.004504     0.505289  -0.000000    -0.227653  -0.000000   )
- (  0.000000   0.004504     0.505289  -0.000000    -0.227653   0.000000   )
-     freq (    5) =       8.111315 [THz] =     270.564360 [cm-1]
- (  0.046030   0.003623     0.047174  -0.599409    -0.002377   0.030204   )
- ( -0.046030  -0.003623     0.047174  -0.599409    -0.002377   0.030204   )
- (  0.000000   0.367747    -0.001712  -0.000000     0.013905  -0.000000   )
- ( -0.000000  -0.367747    -0.001712  -0.000000     0.013905   0.000000   )
-     freq (    6) =       8.111340 [THz] =     270.565169 [cm-1]
- ( -0.366614  -0.028853    -0.000134   0.001704    -0.001091   0.013864   )
- ( -0.366614  -0.028853     0.000134  -0.001704     0.001091  -0.013864   )
- (  0.000000  -0.046171     0.601263   0.000000     0.030287  -0.000000   )
- (  0.000000  -0.046171    -0.601263  -0.000000    -0.030287   0.000000   )
-     freq (    7) =      10.703722 [THz] =     357.037748 [cm-1]
- (  0.005727   0.000451    -0.018872   0.239786     0.039411  -0.500761   )
- ( -0.005727  -0.000451    -0.018872   0.239786     0.039411  -0.500761   )
- (  0.000000   0.434412     0.031674  -0.000000    -0.009033   0.000000   )
- ( -0.000000  -0.434412     0.031674  -0.000000    -0.009033   0.000000   )
-     freq (    8) =      10.703837 [THz] =     357.041583 [cm-1]
- ( -0.433077  -0.034084     0.002485  -0.031575     0.000709  -0.009008   )
- ( -0.433077  -0.034084    -0.002485   0.031575    -0.000709   0.009008   )
- (  0.000000  -0.005743    -0.240540   0.000000    -0.502300   0.000000   )
- ( -0.000000  -0.005743     0.240540  -0.000000     0.502300   0.000000   )
-     freq (    9) =      12.395837 [THz] =     413.480614 [cm-1]
- (  0.533651   0.041999    -0.003910   0.049682    -0.005436   0.069073   )
- ( -0.533651  -0.041999    -0.003910   0.049682    -0.005436   0.069073   )
- ( -0.000000   0.011799     0.452923   0.000000    -0.029835   0.000000   )
- (  0.000000  -0.011799     0.452923   0.000000    -0.029835   0.000000   )
-     freq (   10) =      12.395887 [THz] =     413.482283 [cm-1]
- (  0.011763   0.000926    -0.035536   0.451530    -0.002341   0.029744   )
- (  0.011763   0.000926     0.035536  -0.451530     0.002341  -0.029744   )
- (  0.000000   0.535298     0.049834  -0.000000    -0.069286   0.000000   )
- (  0.000000   0.535298    -0.049834   0.000000     0.069286   0.000000   )
-     freq (   11) =      13.006159 [THz] =     433.838768 [cm-1]
- ( -0.068787  -0.005414    -0.021676   0.275416    -0.038583   0.490243   )
- (  0.068787   0.005414    -0.021676   0.275416    -0.038583   0.490243   )
- (  0.000000   0.419286    -0.034305   0.000000     0.010523  -0.000000   )
- ( -0.000000  -0.419286    -0.034305   0.000000     0.010523   0.000000   )
-     freq (   12) =      13.006216 [THz] =     433.840674 [cm-1]
- (  0.417989   0.032896     0.002692  -0.034201     0.000826  -0.010492   )
- (  0.417989   0.032896    -0.002692   0.034201    -0.000826   0.010492   )
- ( -0.000000  -0.068999     0.276257  -0.000000    -0.491768   0.000000   )
- ( -0.000000  -0.068999    -0.276257   0.000000     0.491768   0.000000   )
+     freq (    1) =       3.388644 [THz] =     113.033011 [cm-1]
+ ( -0.009353  -0.000736    -0.015159   0.192617     0.052453  -0.666478   )
+ ( -0.009353  -0.000736     0.015159  -0.192617    -0.052453   0.666478   )
+ (  0.000000  -0.124657    -0.000905  -0.000000     0.009817  -0.000000   )
+ (  0.000000  -0.124657     0.000905   0.000000    -0.009817   0.000000   )
+     freq (    2) =       3.388797 [THz] =     113.038090 [cm-1]
+ ( -0.124580  -0.009805     0.000074  -0.000935     0.000770  -0.009779   )
+ (  0.124580   0.009805     0.000074  -0.000935     0.000770  -0.009779   )
+ ( -0.000000  -0.009385     0.193588  -0.000000     0.668373  -0.000000   )
+ (  0.000000   0.009385     0.193588  -0.000000     0.668373   0.000000   )
+     freq (    3) =       3.992932 [THz] =     133.189871 [cm-1]
+ (  0.435564   0.034280    -0.003348   0.042546     0.000520  -0.006609   )
+ ( -0.435564  -0.034280    -0.003348   0.042546     0.000520  -0.006609   )
+ (  0.000000   0.004499    -0.505194   0.000000     0.228039   0.000000   )
+ ( -0.000000  -0.004499    -0.505194   0.000000     0.228039   0.000000   )
+     freq (    4) =       3.993355 [THz] =     133.203997 [cm-1]
+ ( -0.004491  -0.000353    -0.039647   0.503763    -0.017853   0.226851   )
+ ( -0.004491  -0.000353     0.039647  -0.503763     0.017853  -0.226851   )
+ (  0.000000  -0.437018    -0.042686  -0.000000    -0.006625  -0.000000   )
+ (  0.000000  -0.437018     0.042686   0.000000     0.006625   0.000000   )
+     freq (    5) =       8.111137 [THz] =     270.558408 [cm-1]
+ (  0.366568   0.028850     0.000135  -0.001716     0.001090  -0.013856   )
+ (  0.366568   0.028850    -0.000135   0.001716    -0.001090   0.013856   )
+ ( -0.000000   0.046173    -0.601289  -0.000000    -0.030309  -0.000000   )
+ ( -0.000000   0.046173     0.601289   0.000000     0.030309   0.000000   )
+     freq (    6) =       8.111587 [THz] =     270.573404 [cm-1]
+ (  0.046030   0.003623     0.047175  -0.599415    -0.002377   0.030202   )
+ ( -0.046030  -0.003623     0.047175  -0.599415    -0.002377   0.030202   )
+ (  0.000000   0.367737    -0.001714  -0.000000     0.013894   0.000000   )
+ ( -0.000000  -0.367737    -0.001714  -0.000000     0.013894   0.000000   )
+     freq (    7) =      10.703973 [THz] =     357.046112 [cm-1]
+ ( -0.433114  -0.034087     0.002485  -0.031578     0.000709  -0.009008   )
+ ( -0.433114  -0.034087    -0.002485   0.031578    -0.000709   0.009008   )
+ (  0.000000  -0.005748    -0.240501   0.000000    -0.502286   0.000000   )
+ (  0.000000  -0.005748     0.240501  -0.000000     0.502286   0.000000   )
+     freq (    8) =      10.704005 [THz] =     357.047173 [cm-1]
+ ( -0.005734  -0.000451     0.018871  -0.239780    -0.039411   0.500763   )
+ (  0.005734   0.000451     0.018871  -0.239780    -0.039411   0.500763   )
+ ( -0.000000  -0.434413    -0.031676   0.000000     0.009034  -0.000000   )
+ (  0.000000   0.434413    -0.031676   0.000000     0.009034   0.000000   )
+     freq (    9) =      12.395848 [THz] =     413.480971 [cm-1]
+ (  0.533670   0.042001    -0.003909   0.049675    -0.005436   0.069068   )
+ ( -0.533670  -0.042001    -0.003909   0.049675    -0.005436   0.069068   )
+ ( -0.000000   0.011789     0.452902   0.000000    -0.029838  -0.000000   )
+ (  0.000000  -0.011789     0.452902   0.000000    -0.029838   0.000000   )
+     freq (   10) =      12.396099 [THz] =     413.489349 [cm-1]
+ ( -0.011773  -0.000927     0.035536  -0.451523     0.002341  -0.029741   )
+ ( -0.011773  -0.000927    -0.035536   0.451523    -0.002341   0.029741   )
+ ( -0.000000  -0.535302    -0.049835   0.000000     0.069302   0.000000   )
+ ( -0.000000  -0.535302     0.049835  -0.000000    -0.069302   0.000000   )
+     freq (   11) =      13.006342 [THz] =     433.844875 [cm-1]
+ (  0.417990   0.032897     0.002692  -0.034211     0.000826  -0.010497   )
+ (  0.417990   0.032897    -0.002692   0.034211    -0.000826   0.010497   )
+ ( -0.000000  -0.069011     0.276232  -0.000000    -0.491779  -0.000000   )
+ ( -0.000000  -0.069011    -0.276232   0.000000     0.491779   0.000000   )
+     freq (   12) =      13.006355 [THz] =     433.845319 [cm-1]
+ ( -0.068778  -0.005413    -0.021675   0.275410    -0.038583   0.490242   )
+ (  0.068778   0.005413    -0.021675   0.275410    -0.038583   0.490242   )
+ (  0.000000   0.419294    -0.034295   0.000000     0.010527   0.000000   )
+ ( -0.000000  -0.419294    -0.034295   0.000000     0.010527   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4500      0.3582      0.0000
  **************************************************************************
-     freq (    1) =       3.409121 [THz] =     113.716032 [cm-1]
- (  0.018036   0.002857     0.025517  -0.161108    -0.106395   0.671748   )
- (  0.018036   0.002857    -0.025517   0.161108     0.106395  -0.671748   )
- ( -0.000000   0.100367    -0.003019   0.000000    -0.020299  -0.000000   )
- ( -0.000000   0.100367     0.003019  -0.000000     0.020299   0.000000   )
-     freq (    2) =       3.409616 [THz] =     113.732550 [cm-1]
- ( -0.099164  -0.015706    -0.000471   0.002971     0.003175  -0.020043   )
- (  0.099164   0.015706    -0.000471   0.002971     0.003175  -0.020043   )
- ( -0.000000  -0.018263     0.163155  -0.000000     0.680107   0.000000   )
- (  0.000000   0.018263     0.163155  -0.000000     0.680107   0.000000   )
-     freq (    3) =       3.972960 [THz] =     132.523678 [cm-1]
- ( -0.010142  -0.001606    -0.080385   0.507531    -0.029357   0.185350   )
- ( -0.010142  -0.001606     0.080385  -0.507531     0.029357  -0.185350   )
- (  0.000000  -0.439666    -0.084705  -0.000000    -0.012148  -0.000000   )
- (  0.000000  -0.439666     0.084705   0.000000     0.012148   0.000000   )
-     freq (    4) =       3.973132 [THz] =     132.529404 [cm-1]
- ( -0.434241  -0.068777     0.013251  -0.083666    -0.001901   0.012000   )
- (  0.434241   0.068777     0.013251  -0.083666    -0.001901   0.012000   )
- ( -0.000000  -0.010265     0.513848  -0.000000    -0.187712  -0.000000   )
- (  0.000000   0.010265     0.513848  -0.000000    -0.187712   0.000000   )
-     freq (    5) =       8.101377 [THz] =     270.232849 [cm-1]
- (  0.090912   0.014399     0.092585  -0.584556    -0.004363   0.027549   )
- ( -0.090912  -0.014399     0.092585  -0.584556    -0.004363   0.027549   )
- (  0.000000   0.373777    -0.001943  -0.000000     0.027541  -0.000000   )
- ( -0.000000  -0.373777    -0.001943  -0.000000     0.027541   0.000000   )
-     freq (    6) =       8.101389 [THz] =     270.233263 [cm-1]
- (  0.369175   0.058472     0.000303  -0.001915     0.004309  -0.027204   )
- (  0.369175   0.058472    -0.000303   0.001915    -0.004309   0.027204   )
- ( -0.000000   0.092042    -0.591844  -0.000000    -0.027882   0.000000   )
- ( -0.000000   0.092042     0.591844   0.000000     0.027882   0.000000   )
-     freq (    7) =      10.702469 [THz] =     356.995948 [cm-1]
- (  0.009701   0.001536    -0.038837   0.245208     0.078121  -0.493239   )
- ( -0.009701  -0.001536    -0.038837   0.245208     0.078121  -0.493239   )
- (  0.000000   0.429617     0.063090  -0.000000    -0.018148   0.000000   )
- ( -0.000000  -0.429617     0.063090  -0.000000    -0.018148   0.000000   )
-     freq (    8) =      10.702588 [THz] =     356.999892 [cm-1]
- ( -0.424334  -0.067208     0.009869  -0.062312     0.002840  -0.017930   )
- ( -0.424334  -0.067208    -0.009869   0.062312    -0.002840   0.017930   )
- (  0.000000  -0.009819    -0.248277   0.000000    -0.499376   0.000000   )
- ( -0.000000  -0.009819     0.248277  -0.000000     0.499376   0.000000   )
-     freq (    9) =      12.374921 [THz] =     412.782923 [cm-1]
- (  0.514327   0.081462    -0.014990   0.094644    -0.020502   0.129444   )
- ( -0.514327  -0.081462    -0.014990   0.094644    -0.020502   0.129444   )
- ( -0.000000   0.018022     0.448808   0.000000    -0.026823   0.000000   )
- (  0.000000  -0.018022     0.448808   0.000000    -0.026823   0.000000   )
-     freq (   10) =      12.374964 [THz] =     412.784358 [cm-1]
- (  0.017799   0.002819    -0.070210   0.443286    -0.004196   0.026494   )
- (  0.017799   0.002819     0.070210  -0.443286     0.004196  -0.026494   )
- (  0.000000   0.520736     0.095821  -0.000000    -0.131059   0.000000   )
- (  0.000000   0.520736    -0.095821   0.000000     0.131059   0.000000   )
-     freq (   11) =      13.021876 [THz] =     434.363034 [cm-1]
- ( -0.128350  -0.020329    -0.041894   0.264509    -0.075365   0.475835   )
- (  0.128350   0.020329    -0.041894   0.264509    -0.075365   0.475835   )
- (  0.000000   0.418277    -0.062668   0.000000     0.020272  -0.000000   )
- ( -0.000000  -0.418277    -0.062668   0.000000     0.020272   0.000000   )
-     freq (   12) =      13.021935 [THz] =     434.365011 [cm-1]
- (  0.413121   0.065432     0.009804  -0.061898     0.003172  -0.020025   )
- (  0.413121   0.065432    -0.009804   0.061898    -0.003172   0.020025   )
- ( -0.000000  -0.129948     0.267794  -0.000000    -0.481779   0.000000   )
- ( -0.000000  -0.129948    -0.267794   0.000000     0.481779   0.000000   )
+     freq (    1) =       3.409979 [THz] =     113.744651 [cm-1]
+ (  0.018030   0.002856     0.025518  -0.161112    -0.106394   0.671747   )
+ (  0.018030   0.002856    -0.025518   0.161112     0.106394  -0.671747   )
+ ( -0.000000   0.100369    -0.003002   0.000000    -0.020303  -0.000000   )
+ ( -0.000000   0.100369     0.003002  -0.000000     0.020303   0.000000   )
+     freq (    2) =       3.410140 [THz] =     113.750026 [cm-1]
+ ( -0.099421  -0.015747    -0.000460   0.002903     0.003174  -0.020040   )
+ (  0.099421   0.015747    -0.000460   0.002903     0.003174  -0.020040   )
+ ( -0.000000  -0.018261     0.163477  -0.000000     0.679992   0.000000   )
+ (  0.000000   0.018261     0.163477  -0.000000     0.679992   0.000000   )
+     freq (    3) =       3.973054 [THz] =     132.526800 [cm-1]
+ ( -0.434161  -0.068764     0.013250  -0.083660    -0.001902   0.012012   )
+ (  0.434161   0.068764     0.013250  -0.083660    -0.001902   0.012012   )
+ ( -0.000000  -0.010252     0.513765  -0.000000    -0.188131   0.000000   )
+ (  0.000000   0.010252     0.513765  -0.000000    -0.188131   0.000000   )
+     freq (    4) =       3.973540 [THz] =     132.543029 [cm-1]
+ (  0.010137   0.001606     0.080386  -0.507535     0.029357  -0.185356   )
+ (  0.010137   0.001606    -0.080386   0.507535    -0.029357   0.185356   )
+ ( -0.000000   0.439657     0.084716   0.000000     0.012151  -0.000000   )
+ ( -0.000000   0.439657    -0.084716  -0.000000    -0.012151   0.000000   )
+     freq (    5) =       8.101200 [THz] =     270.226947 [cm-1]
+ (  0.369131   0.058465     0.000307  -0.001938     0.004307  -0.027192   )
+ (  0.369131   0.058465    -0.000307   0.001938    -0.004307   0.027192   )
+ ( -0.000000   0.092047    -0.591871  -0.000000    -0.027903  -0.000000   )
+ ( -0.000000   0.092047     0.591871   0.000000     0.027903   0.000000   )
+     freq (    6) =       8.101647 [THz] =     270.241862 [cm-1]
+ ( -0.090912  -0.014399    -0.092586   0.584564     0.004363  -0.027547   )
+ (  0.090912   0.014399    -0.092586   0.584564     0.004363  -0.027547   )
+ ( -0.000000  -0.373767     0.001947   0.000000    -0.027522  -0.000000   )
+ (  0.000000   0.373767     0.001947   0.000000    -0.027522   0.000000   )
+     freq (    7) =      10.702719 [THz] =     357.004270 [cm-1]
+ ( -0.424371  -0.067214     0.009870  -0.062318     0.002840  -0.017929   )
+ ( -0.424371  -0.067214    -0.009870   0.062318    -0.002840   0.017929   )
+ (  0.000000  -0.009828    -0.248239   0.000000    -0.499361   0.000000   )
+ (  0.000000  -0.009828     0.248239  -0.000000     0.499361   0.000000   )
+     freq (    8) =      10.702748 [THz] =     357.005247 [cm-1]
+ ( -0.009715  -0.001539     0.038836  -0.245203    -0.078121   0.493239   )
+ (  0.009715   0.001539     0.038836  -0.245203    -0.078121   0.493239   )
+ ( -0.000000  -0.429619    -0.063094   0.000000     0.018149  -0.000000   )
+ (  0.000000   0.429619    -0.063094   0.000000     0.018149   0.000000   )
+     freq (    9) =      12.374933 [THz] =     412.783333 [cm-1]
+ (  0.514348   0.081465    -0.014988   0.094632    -0.020501   0.129439   )
+ ( -0.514348  -0.081465    -0.014988   0.094632    -0.020501   0.129439   )
+ ( -0.000000   0.018005     0.448788   0.000000    -0.026825   0.000000   )
+ (  0.000000  -0.018005     0.448788   0.000000    -0.026825   0.000000   )
+     freq (   10) =      12.375168 [THz] =     412.791188 [cm-1]
+ ( -0.017818  -0.002822     0.070208  -0.443277     0.004195  -0.026488   )
+ ( -0.017818  -0.002822    -0.070208   0.443277    -0.004195   0.026488   )
+ ( -0.000000  -0.520736    -0.095820   0.000000     0.131086  -0.000000   )
+ ( -0.000000  -0.520736     0.095820  -0.000000    -0.131086   0.000000   )
+     freq (   11) =      13.022064 [THz] =     434.369301 [cm-1]
+ (  0.413122   0.065432     0.009807  -0.061916     0.003173  -0.020032   )
+ (  0.413122   0.065432    -0.009807   0.061916    -0.003173   0.020032   )
+ ( -0.000000  -0.129970     0.267767  -0.000000    -0.481785  -0.000000   )
+ ( -0.000000  -0.129970    -0.267767   0.000000     0.481785   0.000000   )
+     freq (   12) =      13.022069 [THz] =     434.369459 [cm-1]
+ ( -0.128336  -0.020326    -0.041893   0.264504    -0.075365   0.475836   )
+ (  0.128336   0.020326    -0.041893   0.264504    -0.075365   0.475836   )
+ (  0.000000   0.418286    -0.062652   0.000000     0.020278   0.000000   )
+ ( -0.000000  -0.418286    -0.062652   0.000000     0.020278   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4250      0.3582      0.0000
  **************************************************************************
-     freq (    1) =       3.433711 [THz] =     114.536279 [cm-1]
- ( -0.024887  -0.005975    -0.024487   0.101994     0.162420  -0.676529   )
- ( -0.024887  -0.005975     0.024487  -0.101994    -0.162420   0.676529   )
- (  0.000000  -0.053989     0.018008  -0.000000     0.032125   0.000000   )
- (  0.000000  -0.053989    -0.018008   0.000000    -0.032125   0.000000   )
-     freq (    2) =       3.434142 [THz] =     114.550639 [cm-1]
- (  0.052487   0.012601     0.004204  -0.017509    -0.007498   0.031232   )
- ( -0.052487  -0.012601     0.004204  -0.017509    -0.007498   0.031232   )
- (  0.000000   0.025595    -0.104877   0.000000    -0.695756  -0.000000   )
- ( -0.000000  -0.025595    -0.104877   0.000000    -0.695756   0.000000   )
-     freq (    3) =       3.947968 [THz] =     131.690047 [cm-1]
- ( -0.018293  -0.004392    -0.122727   0.511191    -0.025761   0.107305   )
- ( -0.018293  -0.004392     0.122727  -0.511191     0.025761  -0.107305   )
- (  0.000000  -0.442091    -0.124195  -0.000000    -0.014884  -0.000000   )
- (  0.000000  -0.442091     0.124195   0.000000     0.014884   0.000000   )
-     freq (    4) =       3.948092 [THz] =     131.694165 [cm-1]
- (  0.429874   0.103203    -0.028994   0.120768     0.003474  -0.014472   )
- ( -0.429874  -0.103203    -0.028994   0.120768     0.003474  -0.014472   )
- (  0.000000   0.018811    -0.525722   0.000001     0.110335   0.000000   )
- ( -0.000000  -0.018811    -0.525722   0.000001     0.110335   0.000000   )
-     freq (    5) =       8.081204 [THz] =     269.559964 [cm-1]
- ( -0.372874  -0.089519     0.000177  -0.000736    -0.009489   0.039523   )
- ( -0.372874  -0.089519    -0.000177   0.000736     0.009489  -0.039523   )
- (  0.000000  -0.137092     0.576137   0.000000     0.023895   0.000000   )
- (  0.000000  -0.137092    -0.576137  -0.000000    -0.023895   0.000000   )
-     freq (    6) =       8.081209 [THz] =     269.560101 [cm-1]
- (  0.133307   0.032004     0.134496  -0.560217    -0.005581   0.023245   )
- ( -0.133307  -0.032004     0.134496  -0.560217    -0.005581   0.023245   )
- (  0.000000   0.383469     0.000751   0.000000     0.040644   0.000000   )
- ( -0.000000  -0.383469     0.000751  -0.000000     0.040644   0.000000   )
-     freq (    7) =      10.703084 [THz] =     357.016444 [cm-1]
- (  0.010333   0.002481    -0.060817   0.253320     0.115564  -0.481359   )
- ( -0.010333  -0.002481    -0.060817   0.253320     0.115564  -0.481359   )
- (  0.000000   0.421193     0.093813  -0.000000    -0.027418   0.000000   )
- ( -0.000000  -0.421193     0.093813  -0.000000    -0.027418   0.000000   )
-     freq (    8) =      10.703206 [THz] =     357.020526 [cm-1]
- ( -0.409564  -0.098328     0.021900  -0.091221     0.006402  -0.026667   )
- ( -0.409564  -0.098328    -0.021900   0.091221    -0.006402   0.026667   )
- (  0.000000  -0.010624    -0.260532   0.000000    -0.495021   0.000000   )
- ( -0.000000  -0.010624     0.260532  -0.000000     0.495021   0.000000   )
-     freq (    9) =      12.346556 [THz] =     411.836765 [cm-1]
- (  0.486811   0.116873    -0.031827   0.132570    -0.042379   0.176520   )
- ( -0.486811  -0.116873    -0.031827   0.132570    -0.042379   0.176520   )
- ( -0.000000   0.016062     0.443895   0.000000    -0.022628   0.000000   )
- (  0.000000  -0.016062     0.443895   0.000000    -0.022628   0.000000   )
-     freq (   10) =      12.346589 [THz] =     411.837884 [cm-1]
- (  0.015614   0.003749    -0.103626   0.431633    -0.005283   0.022004   )
- (  0.015614   0.003749     0.103626  -0.431633     0.005283  -0.022004   )
- (  0.000000   0.500643     0.136331  -0.000000    -0.181538   0.000000   )
- (  0.000000   0.500643    -0.136331   0.000000     0.181538   0.000000   )
-     freq (   11) =      13.043226 [THz] =     435.075193 [cm-1]
- ( -0.174193  -0.041820    -0.059910   0.249543    -0.109535   0.456246   )
- (  0.174193   0.041820    -0.059910   0.249543    -0.109535   0.456246   )
- (  0.000000   0.417470    -0.082300   0.000000     0.028884  -0.000000   )
- ( -0.000000  -0.417470    -0.082300   0.000000     0.028884   0.000000   )
-     freq (   12) =      13.043288 [THz] =     435.077268 [cm-1]
- (  0.405927   0.097454     0.019213  -0.080027     0.006744  -0.028089   )
- (  0.405927   0.097454    -0.019213   0.080027    -0.006744   0.028089   )
- ( -0.000000  -0.179139     0.256621  -0.000000    -0.469226   0.000000   )
- ( -0.000000  -0.179139    -0.256621   0.000000     0.469226   0.000000   )
+     freq (    1) =       3.434575 [THz] =     114.565105 [cm-1]
+ ( -0.024882  -0.005974    -0.024487   0.101997     0.162420  -0.676529   )
+ ( -0.024882  -0.005974     0.024487  -0.101997    -0.162420   0.676529   )
+ (  0.000000  -0.053990     0.017994  -0.000000     0.032130  -0.000000   )
+ (  0.000000  -0.053990    -0.017994   0.000000    -0.032130   0.000000   )
+     freq (    2) =       3.434751 [THz] =     114.570968 [cm-1]
+ (  0.052726   0.012658     0.004183  -0.017423    -0.007497   0.031227   )
+ ( -0.052726  -0.012658     0.004183  -0.017423    -0.007497   0.031227   )
+ (  0.000000   0.025597    -0.105184   0.000000    -0.695693   0.000000   )
+ ( -0.000000  -0.025597    -0.105184   0.000000    -0.695693   0.000000   )
+     freq (    3) =       3.947963 [THz] =     131.689862 [cm-1]
+ ( -0.429824  -0.103191     0.028995  -0.120772    -0.003478   0.014488   )
+ (  0.429824   0.103191     0.028995  -0.120772    -0.003478   0.014488   )
+ ( -0.000000  -0.018793     0.525679  -0.000001    -0.110737   0.000000   )
+ (  0.000000   0.018793     0.525679  -0.000001    -0.110737   0.000000   )
+     freq (    4) =       3.948535 [THz] =     131.708947 [cm-1]
+ ( -0.018285  -0.004390    -0.122727   0.511194    -0.025762   0.107308   )
+ ( -0.018285  -0.004390     0.122727  -0.511194     0.025762  -0.107308   )
+ (  0.000000  -0.442081    -0.124216  -0.000000    -0.014887   0.000000   )
+ (  0.000000  -0.442081     0.124216   0.000000     0.014887   0.000000   )
+     freq (    5) =       8.081040 [THz] =     269.554492 [cm-1]
+ (  0.372832   0.089509    -0.000168   0.000702     0.009487  -0.039514   )
+ (  0.372832   0.089509     0.000168  -0.000702    -0.009487   0.039514   )
+ ( -0.000000   0.137100    -0.576163  -0.000000    -0.023915  -0.000000   )
+ ( -0.000000   0.137100     0.576163   0.000000     0.023915   0.000000   )
+     freq (    6) =       8.081481 [THz] =     269.569190 [cm-1]
+ ( -0.133309  -0.032005    -0.134498   0.560224     0.005580  -0.023242   )
+ (  0.133309   0.032005    -0.134498   0.560224     0.005580  -0.023242   )
+ ( -0.000000  -0.383460    -0.000745   0.000000    -0.040625  -0.000000   )
+ (  0.000000   0.383460    -0.000745   0.000000    -0.040625   0.000000   )
+     freq (    7) =      10.703330 [THz] =     357.024656 [cm-1]
+ ( -0.409601  -0.098337     0.021903  -0.091231     0.006402  -0.026666   )
+ ( -0.409601  -0.098337    -0.021903   0.091231    -0.006402   0.026666   )
+ (  0.000000  -0.010638    -0.260496   0.000000    -0.495006   0.000000   )
+ (  0.000000  -0.010638     0.260496  -0.000000     0.495006   0.000000   )
+     freq (    8) =      10.703356 [THz] =     357.025539 [cm-1]
+ ( -0.010353  -0.002486     0.060816  -0.253317    -0.115564   0.481358   )
+ (  0.010353   0.002486     0.060816  -0.253317    -0.115564   0.481358   )
+ ( -0.000000  -0.421194    -0.093819   0.000000     0.027419  -0.000000   )
+ (  0.000000   0.421194    -0.093819   0.000000     0.027419   0.000000   )
+     freq (    9) =      12.346569 [THz] =     411.837216 [cm-1]
+ (  0.486833   0.116878    -0.031824   0.132556    -0.042378   0.176517   )
+ ( -0.486833  -0.116878    -0.031824   0.132556    -0.042378   0.176517   )
+ ( -0.000000   0.016041     0.443875   0.000000    -0.022629  -0.000000   )
+ (  0.000000  -0.016041     0.443875   0.000000    -0.022629   0.000000   )
+     freq (   10) =      12.346784 [THz] =     411.844373 [cm-1]
+ (  0.015637   0.003754    -0.103623   0.431622    -0.005281   0.021997   )
+ (  0.015637   0.003754     0.103623  -0.431622     0.005281  -0.021997   )
+ (  0.000000   0.500639     0.136328  -0.000000    -0.181574  -0.000000   )
+ (  0.000000   0.500639    -0.136328   0.000000     0.181574   0.000000   )
+     freq (   11) =      13.043416 [THz] =     435.081521 [cm-1]
+ ( -0.174178  -0.041816    -0.059909   0.249540    -0.109536   0.456249   )
+ (  0.174178   0.041816    -0.059909   0.249540    -0.109536   0.456249   )
+ (  0.000000   0.417478    -0.082281   0.000000     0.028889   0.000000   )
+ ( -0.000000  -0.417478    -0.082281   0.000000     0.028889   0.000000   )
+     freq (   12) =      13.043422 [THz] =     435.081718 [cm-1]
+ (  0.405927   0.097454     0.019218  -0.080049     0.006745  -0.028097   )
+ (  0.405927   0.097454    -0.019218   0.080049    -0.006745   0.028097   )
+ ( -0.000000  -0.179166     0.256591  -0.000000    -0.469228  -0.000000   )
+ ( -0.000000  -0.179166    -0.256591   0.000000     0.469228   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4000      0.3582      0.0000
  **************************************************************************
-     freq (    1) =       3.442523 [THz] =     114.830205 [cm-1]
- (  0.027900   0.009065     0.004121  -0.012684    -0.217205   0.668487   )
- (  0.027900   0.009065    -0.004121   0.012684     0.217205  -0.668487   )
- ( -0.000000  -0.017271    -0.050538   0.000000    -0.045345  -0.000000   )
- ( -0.000000  -0.017271     0.050538  -0.000000     0.045345   0.000000   )
-     freq (    2) =       3.442858 [THz] =     114.841365 [cm-1]
- ( -0.016491  -0.005358     0.015623  -0.048084    -0.014010   0.043120   )
- (  0.016491   0.005358     0.015623  -0.048084    -0.014010   0.043120   )
- (  0.000000   0.029333    -0.013248   0.000000    -0.702888  -0.000000   )
- ( -0.000000  -0.029333    -0.013248   0.000000    -0.702888   0.000000   )
-     freq (    3) =       3.933966 [THz] =     131.222989 [cm-1]
- (  0.029962   0.009735     0.164334  -0.505764    -0.003516   0.010820   )
- (  0.029962   0.009735    -0.164334   0.505764     0.003516  -0.010820   )
- ( -0.000001   0.437656     0.156134   0.000000     0.012438   0.000000   )
- ( -0.000001   0.437656    -0.156134  -0.000000    -0.012438   0.000000   )
-     freq (    4) =       3.934066 [THz] =     131.226326 [cm-1]
- (  0.416228   0.135244    -0.048248   0.148489     0.003842  -0.011823   )
- ( -0.416228  -0.135244    -0.048248   0.148489     0.003842  -0.011823   )
- ( -0.000000   0.031506    -0.531796  -0.000004    -0.011491  -0.000000   )
- (  0.000000  -0.031506    -0.531796  -0.000004    -0.011491   0.000000   )
-     freq (    5) =       8.045344 [THz] =     268.363796 [cm-1]
- ( -0.376694  -0.122396     0.002358  -0.007257    -0.016380   0.050412   )
- ( -0.376694  -0.122396    -0.002358   0.007257     0.016380  -0.050412   )
- (  0.000000  -0.180445     0.554392   0.000001     0.018500   0.000000   )
- (  0.000000  -0.180445    -0.554392  -0.000001    -0.018500   0.000000   )
-     freq (    6) =       8.045366 [THz] =     268.364519 [cm-1]
- (  0.171617   0.055762     0.171316  -0.527256    -0.005720   0.017605   )
- ( -0.171617  -0.055762     0.171316  -0.527256    -0.005720   0.017605   )
- (  0.000000   0.396080     0.007626  -0.000000     0.053005   0.000000   )
- ( -0.000000  -0.396080     0.007626  -0.000000     0.053005   0.000000   )
-     freq (    7) =      10.709150 [THz] =     357.218784 [cm-1]
- (  0.006468   0.002102    -0.085318   0.262583     0.151410  -0.465992   )
- ( -0.006468  -0.002102    -0.085318   0.262583     0.151410  -0.465992   )
- (  0.000000   0.408816     0.123128  -0.000000    -0.036892   0.000000   )
- ( -0.000000  -0.408816     0.123128  -0.000000    -0.036892   0.000000   )
-     freq (    8) =      10.709276 [THz] =     357.222992 [cm-1]
- ( -0.388818  -0.126335     0.038050  -0.117105     0.011403  -0.035095   )
- ( -0.388818  -0.126335    -0.038050   0.117105    -0.011403   0.035095   )
- (  0.000000  -0.006800    -0.276112   0.000000    -0.489952   0.000000   )
- ( -0.000000  -0.006800     0.276112  -0.000000     0.489952   0.000000   )
-     freq (    9) =      12.317388 [THz] =     410.863836 [cm-1]
- (  0.454596   0.147707    -0.053076   0.163350    -0.068116   0.209641   )
- ( -0.454596  -0.147707    -0.053076   0.163350    -0.068116   0.209641   )
- ( -0.000000   0.006280     0.439402   0.000000    -0.017947   0.000000   )
- (  0.000000  -0.006280     0.439402   0.000000    -0.017947   0.000000   )
-     freq (   10) =      12.317412 [THz] =     410.864627 [cm-1]
- (  0.005964   0.001938    -0.135783   0.417897    -0.005546   0.017070   )
- (  0.005964   0.001938     0.135783  -0.417897     0.005546  -0.017070   )
- (  0.000000   0.477991     0.171746  -0.000000    -0.220434   0.000000   )
- (  0.000000   0.477991    -0.171746   0.000000     0.220434   0.000000   )
-     freq (   11) =      13.065604 [THz] =     435.821625 [cm-1]
- ( -0.206359  -0.067050    -0.075687   0.232940    -0.141199   0.434566   )
- (  0.206359   0.067050    -0.075687   0.232940    -0.141199   0.434566   )
- (  0.000000   0.417250    -0.093405   0.000000     0.036382  -0.000000   )
- ( -0.000000  -0.417250    -0.093405   0.000000     0.036382   0.000000   )
-     freq (   12) =      13.065669 [THz] =     435.823808 [cm-1]
- (  0.396819   0.128934     0.028864  -0.088834     0.011244  -0.034606   )
- (  0.396819   0.128934    -0.028864   0.088834    -0.011244   0.034606   )
- ( -0.000000  -0.216972     0.244914  -0.000000    -0.456949   0.000000   )
- ( -0.000000  -0.216972    -0.244914   0.000000     0.456949   0.000000   )
+     freq (    1) =       3.443364 [THz] =     114.858265 [cm-1]
+ ( -0.027896  -0.009064    -0.004104   0.012629     0.217204  -0.668486   )
+ ( -0.027896  -0.009064     0.004104  -0.012629    -0.217204   0.668486   )
+ (  0.000000   0.017316     0.050552  -0.000000     0.045350  -0.000000   )
+ (  0.000000   0.017316    -0.050552   0.000000    -0.045350   0.000000   )
+     freq (    2) =       3.443540 [THz] =     114.864116 [cm-1]
+ ( -0.016370  -0.005319     0.015606  -0.048030    -0.014010   0.043119   )
+ (  0.016370   0.005319     0.015606  -0.048030    -0.014010   0.043119   )
+ (  0.000000   0.029337    -0.013409   0.000000    -0.702892   0.000000   )
+ ( -0.000000  -0.029337    -0.013409   0.000000    -0.702892   0.000000   )
+     freq (    3) =       3.933872 [THz] =     131.219829 [cm-1]
+ ( -0.416213  -0.135239     0.048252  -0.148500    -0.003845   0.011834   )
+ (  0.416213   0.135239     0.048252  -0.148500    -0.003845   0.011834   )
+ (  0.000000  -0.031491     0.531811   0.000004     0.011278   0.000000   )
+ ( -0.000000   0.031491     0.531811   0.000004     0.011278   0.000000   )
+     freq (    4) =       3.934509 [THz] =     131.241080 [cm-1]
+ (  0.029954   0.009733     0.164335  -0.505768    -0.003540   0.010893   )
+ (  0.029954   0.009733    -0.164335   0.505768     0.003540  -0.010893   )
+ ( -0.000001   0.437641     0.156158   0.000000     0.012435   0.000000   )
+ ( -0.000001   0.437641    -0.156158  -0.000000    -0.012435   0.000000   )
+     freq (    5) =       8.045219 [THz] =     268.359616 [cm-1]
+ (  0.376656   0.122383    -0.002345   0.007216     0.016380  -0.050412   )
+ (  0.376656   0.122383     0.002345  -0.007216    -0.016380   0.050412   )
+ ( -0.000000   0.180457    -0.554416  -0.000001    -0.018520  -0.000000   )
+ ( -0.000000   0.180457     0.554416   0.000001     0.018520   0.000000   )
+     freq (    6) =       8.045647 [THz] =     268.373883 [cm-1]
+ (  0.171621   0.055763     0.171318  -0.527263    -0.005720   0.017603   )
+ ( -0.171621  -0.055763     0.171318  -0.527263    -0.005720   0.017603   )
+ (  0.000000   0.396071     0.007619  -0.000000     0.052992   0.000000   )
+ ( -0.000000  -0.396071     0.007619  -0.000000     0.052992   0.000000   )
+     freq (    7) =      10.709389 [THz] =     357.226778 [cm-1]
+ ( -0.388855  -0.126347     0.038054  -0.117120     0.011402  -0.035093   )
+ ( -0.388855  -0.126347    -0.038054   0.117120    -0.011402   0.035093   )
+ (  0.000000  -0.006819    -0.276079   0.000000    -0.489934   0.000000   )
+ (  0.000000  -0.006819     0.276079  -0.000000     0.489934   0.000000   )
+     freq (    8) =      10.709414 [THz] =     357.227594 [cm-1]
+ ( -0.006494  -0.002110     0.085319  -0.262584    -0.151408   0.465987   )
+ (  0.006494   0.002110     0.085319  -0.262584    -0.151408   0.465987   )
+ ( -0.000000  -0.408817    -0.123137   0.000000     0.036894  -0.000000   )
+ (  0.000000   0.408817    -0.123137   0.000000     0.036894   0.000000   )
+     freq (    9) =      12.317403 [THz] =     410.864324 [cm-1]
+ (  0.454619   0.147715    -0.053071   0.163335    -0.068117   0.209643   )
+ ( -0.454619  -0.147715    -0.053071   0.163335    -0.068117   0.209643   )
+ ( -0.000000   0.006254     0.439382   0.000000    -0.017948  -0.000000   )
+ (  0.000000  -0.006254     0.439382   0.000000    -0.017948   0.000000   )
+     freq (   10) =      12.317595 [THz] =     410.870738 [cm-1]
+ (  0.005987   0.001945    -0.135779   0.417886    -0.005544   0.017062   )
+ (  0.005987   0.001945     0.135779  -0.417886     0.005544  -0.017062   )
+ (  0.000000   0.477985     0.171739  -0.000000    -0.220476  -0.000000   )
+ (  0.000000   0.477985    -0.171739   0.000000     0.220476   0.000000   )
+     freq (   11) =      13.065793 [THz] =     435.827953 [cm-1]
+ ( -0.206344  -0.067045    -0.075686   0.232939    -0.141200   0.434570   )
+ (  0.206344   0.067045    -0.075686   0.232939    -0.141200   0.434570   )
+ (  0.000000   0.417259    -0.093385   0.000000     0.036385   0.000000   )
+ ( -0.000000  -0.417259    -0.093385   0.000000     0.036385   0.000000   )
+     freq (   12) =      13.065809 [THz] =     435.828491 [cm-1]
+ (  0.396818   0.128934     0.028872  -0.088858     0.011246  -0.034611   )
+ (  0.396818   0.128934    -0.028872   0.088858    -0.011246   0.034611   )
+ ( -0.000000  -0.217001     0.244883  -0.000000    -0.456947  -0.000000   )
+ ( -0.000000  -0.217001    -0.244883   0.000000     0.456947   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3750      0.3582      0.0000
  **************************************************************************
-     freq (    1) =       3.412633 [THz] =     113.833185 [cm-1]
- (  0.025685   0.010639    -0.035451   0.085586    -0.261902   0.632287   )
- (  0.025685   0.010639     0.035451  -0.085586     0.261902  -0.632287   )
- ( -0.000000  -0.096468    -0.097800   0.000000    -0.058263  -0.000000   )
- ( -0.000000  -0.096468     0.097800  -0.000000     0.058263   0.000000   )
-     freq (    2) =       3.412852 [THz] =     113.840480 [cm-1]
- (  0.089209   0.036951    -0.037440   0.090388     0.022294  -0.053822   )
- ( -0.089209  -0.036951    -0.037440   0.090388     0.022294  -0.053822   )
- ( -0.000000  -0.027793    -0.092758   0.000000     0.684350   0.000000   )
- (  0.000000   0.027793    -0.092758  -0.000000     0.684350   0.000000   )
-     freq (    3) =       3.951897 [THz] =     131.821079 [cm-1]
- (  0.043897   0.018183     0.198501  -0.479215    -0.058367   0.140906   )
- (  0.043897   0.018183    -0.198501   0.479215     0.058367  -0.140906   )
- ( -0.000003   0.418374     0.174291   0.000001     0.004192   0.000000   )
- ( -0.000003   0.418374    -0.174291  -0.000001    -0.004192   0.000000   )
-     freq (    4) =       3.952012 [THz] =     131.824922 [cm-1]
- (  0.386504   0.160095    -0.066692   0.161008     0.001600  -0.003863   )
- ( -0.386504  -0.160095    -0.066692   0.161008     0.001600  -0.003863   )
- ( -0.000000   0.047518    -0.518680  -0.000000    -0.152671  -0.000000   )
- (  0.000000  -0.047518    -0.518680  -0.000000    -0.152671   0.000000   )
-     freq (    5) =       7.986795 [THz] =     266.410791 [cm-1]
- ( -0.379105  -0.157031     0.007458  -0.018005    -0.024707   0.059648   )
- ( -0.379105  -0.157031    -0.007458   0.018005     0.024707  -0.059648   )
- (  0.000000  -0.220916     0.527372   0.000001     0.012125   0.000000   )
- (  0.000000  -0.220916    -0.527372  -0.000001    -0.012125   0.000000   )
-     freq (    6) =       7.986832 [THz] =     266.412033 [cm-1]
- (  0.204102   0.084542     0.201816  -0.487227    -0.004644   0.011212   )
- ( -0.204102  -0.084542     0.201816  -0.487227    -0.004644   0.011212   )
- (  0.000000   0.410342     0.019483  -0.000000     0.064562   0.000000   )
- ( -0.000000  -0.410342     0.019483  -0.000000     0.064562   0.000000   )
-     freq (    7) =      10.724658 [THz] =     357.736086 [cm-1]
- ( -0.002271  -0.000941    -0.112168   0.270798     0.185622  -0.448131   )
- (  0.002271   0.000941    -0.112168   0.270798     0.185622  -0.448131   )
- (  0.000000   0.392571     0.150081  -0.000000    -0.046562   0.000000   )
- ( -0.000000  -0.392571     0.150081  -0.000000    -0.046562   0.000000   )
-     freq (    8) =      10.724787 [THz] =     357.740380 [cm-1]
- (  0.362701   0.150235    -0.057436   0.138664    -0.017822   0.043025   )
- (  0.362701   0.150235     0.057436  -0.138664     0.017822  -0.043025   )
- ( -0.000000  -0.002457     0.293129  -0.000000     0.485028  -0.000000   )
- ( -0.000000  -0.002457    -0.293129   0.000000    -0.485028   0.000000   )
-     freq (    9) =      12.293311 [THz] =     410.060712 [cm-1]
- (  0.419889   0.173924    -0.077743   0.187687    -0.095235   0.229916   )
- ( -0.419889  -0.173924    -0.077743   0.187687    -0.095235   0.229916   )
- ( -0.000000  -0.009557     0.435860   0.000000    -0.013295   0.000000   )
- (  0.000000   0.009557     0.435860   0.000000    -0.013295   0.000000   )
-     freq (   10) =      12.293326 [THz] =     410.061217 [cm-1]
- (  0.008842   0.003662     0.166796  -0.402682     0.005088  -0.012284   )
- (  0.008842   0.003662    -0.166796   0.402682    -0.005088   0.012284   )
- ( -0.000000  -0.454486    -0.203137   0.000000     0.248869  -0.000000   )
- ( -0.000000  -0.454486     0.203137   0.000000    -0.248869   0.000000   )
-     freq (   11) =      13.085264 [THz] =     436.477430 [cm-1]
- ( -0.226856  -0.093967    -0.089546   0.216184    -0.170813   0.412379   )
- (  0.226856   0.093967    -0.089546   0.216184    -0.170813   0.412379   )
- (  0.000000   0.417595    -0.097411   0.000000     0.042946  -0.000000   )
- ( -0.000000  -0.417595    -0.097411   0.000000     0.042946   0.000000   )
-     freq (   12) =      13.085333 [THz] =     436.479720 [cm-1]
- (  0.385797   0.159802     0.037278  -0.089997     0.016437  -0.039683   )
- (  0.385797   0.159802    -0.037278   0.089997    -0.016437   0.039683   )
- ( -0.000000  -0.245540     0.233981  -0.000000    -0.446378   0.000000   )
- ( -0.000000  -0.245540    -0.233981   0.000000     0.446378   0.000000   )
+     freq (    1) =       3.413366 [THz] =     113.857625 [cm-1]
+ ( -0.025680  -0.010637     0.035503  -0.085712     0.261886  -0.632249   )
+ ( -0.025680  -0.010637    -0.035503   0.085712    -0.261886   0.632249   )
+ (  0.000000   0.096570     0.097861  -0.000000     0.058266  -0.000000   )
+ (  0.000000   0.096570    -0.097861   0.000000    -0.058266   0.000000   )
+     freq (    2) =       3.413493 [THz] =     113.861862 [cm-1]
+ (  0.089254   0.036970    -0.037448   0.090408     0.022293  -0.053821   )
+ ( -0.089254  -0.036970    -0.037448   0.090408     0.022293  -0.053821   )
+ ( -0.000000  -0.027788    -0.092823  -0.000000     0.684331  -0.000000   )
+ (  0.000000   0.027788    -0.092823  -0.000000     0.684331   0.000000   )
+     freq (    3) =       3.951822 [THz] =     131.818590 [cm-1]
+ (  0.386474   0.160083    -0.066685   0.160993     0.001596  -0.003854   )
+ ( -0.386474  -0.160083    -0.066685   0.160993     0.001596  -0.003854   )
+ ( -0.000000   0.047513    -0.518688  -0.000000    -0.152753  -0.000000   )
+ (  0.000000  -0.047513    -0.518688  -0.000000    -0.152753   0.000000   )
+     freq (    4) =       3.952449 [THz] =     131.839492 [cm-1]
+ ( -0.043893  -0.018181    -0.198492   0.479194     0.058437  -0.141075   )
+ ( -0.043893  -0.018181     0.198492  -0.479194    -0.058437   0.141075   )
+ (  0.000003  -0.418334    -0.174295  -0.000001    -0.004179  -0.000000   )
+ (  0.000003  -0.418334     0.174295   0.000001     0.004179   0.000000   )
+     freq (    5) =       7.986720 [THz] =     266.408289 [cm-1]
+ ( -0.379072  -0.157018     0.007439  -0.017959    -0.024712   0.059660   )
+ ( -0.379072  -0.157018    -0.007439   0.017959     0.024712  -0.059660   )
+ (  0.000000  -0.220930     0.527394   0.000001     0.012143  -0.000000   )
+ (  0.000000  -0.220930    -0.527394  -0.000001    -0.012143   0.000000   )
+     freq (    6) =       7.987127 [THz] =     266.421869 [cm-1]
+ (  0.204109   0.084545     0.201817  -0.487231    -0.004643   0.011210   )
+ ( -0.204109  -0.084545     0.201817  -0.487231    -0.004643   0.011210   )
+ (  0.000000   0.410333     0.019476  -0.000000     0.064560  -0.000000   )
+ ( -0.000000  -0.410333     0.019476  -0.000000     0.064560   0.000000   )
+     freq (    7) =      10.724888 [THz] =     357.743744 [cm-1]
+ ( -0.362737  -0.150250     0.057445  -0.138685     0.017821  -0.043023   )
+ ( -0.362737  -0.150250    -0.057445   0.138685    -0.017821   0.043023   )
+ (  0.000000   0.002433    -0.293100   0.000000    -0.485006   0.000000   )
+ (  0.000000   0.002433     0.293100  -0.000000     0.485006   0.000000   )
+     freq (    8) =      10.724911 [THz] =     357.744533 [cm-1]
+ (  0.002240   0.000928     0.112170  -0.270803    -0.185618   0.448123   )
+ ( -0.002240  -0.000928     0.112170  -0.270803    -0.185618   0.448123   )
+ ( -0.000000  -0.392572    -0.150093   0.000000     0.046563  -0.000000   )
+ (  0.000000   0.392572    -0.150093   0.000000     0.046563   0.000000   )
+     freq (    9) =      12.293328 [THz] =     410.061272 [cm-1]
+ (  0.419911   0.173933    -0.077736   0.187672    -0.095237   0.229923   )
+ ( -0.419911  -0.173933    -0.077736   0.187672    -0.095237   0.229923   )
+ ( -0.000000  -0.009587     0.435838   0.000000    -0.013298  -0.000000   )
+ (  0.000000   0.009587     0.435838   0.000000    -0.013298   0.000000   )
+     freq (   10) =      12.293499 [THz] =     410.066981 [cm-1]
+ ( -0.008822  -0.003654    -0.166791   0.402669    -0.005085   0.012277   )
+ ( -0.008822  -0.003654     0.166791  -0.402669     0.005085  -0.012277   )
+ (  0.000000   0.454480     0.203125  -0.000000    -0.248915  -0.000000   )
+ (  0.000000   0.454480    -0.203125   0.000000     0.248915   0.000000   )
+     freq (   11) =      13.085457 [THz] =     436.483864 [cm-1]
+ ( -0.226842  -0.093961    -0.089547   0.216185    -0.170815   0.412384   )
+ (  0.226842   0.093961    -0.089547   0.216185    -0.170815   0.412384   )
+ (  0.000000   0.417603    -0.097390   0.000000     0.042946  -0.000000   )
+ ( -0.000000  -0.417603    -0.097390   0.000000     0.042946   0.000000   )
+     freq (   12) =      13.085482 [THz] =     436.484691 [cm-1]
+ (  0.385797   0.159802     0.037287  -0.090019     0.016438  -0.039685   )
+ (  0.385797   0.159802    -0.037287   0.090019    -0.016438   0.039685   )
+ ( -0.000000  -0.245566     0.233950  -0.000000    -0.446374   0.000000   )
+ ( -0.000000  -0.245566    -0.233950   0.000000     0.446374   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3500      0.3582      0.0000
  **************************************************************************
-     freq (    1) =       3.336437 [THz] =     111.291552 [cm-1]
- (  0.020226   0.010306    -0.080178   0.157358    -0.293689   0.576397   )
- (  0.020226   0.010306     0.080178  -0.157358     0.293689  -0.576397   )
- ( -0.000000  -0.154591    -0.145322  -0.000000    -0.069220  -0.000000   )
- ( -0.000000  -0.154591     0.145322   0.000000     0.069220   0.000000   )
-     freq (    2) =       3.336563 [THz] =     111.295757 [cm-1]
- (  0.137803   0.070214    -0.065989   0.129511     0.031422  -0.061668   )
- ( -0.137803  -0.070214    -0.065989   0.129511     0.031421  -0.061668   )
- ( -0.000000  -0.022692    -0.176703   0.000000     0.646857   0.000000   )
- ( -0.000000   0.022692    -0.176703   0.000000     0.646857   0.000000   )
-     freq (    3) =       4.008766 [THz] =     133.718055 [cm-1]
- (  0.057204   0.029147     0.222548  -0.436779    -0.120268   0.236041   )
- (  0.057204   0.029147    -0.222548   0.436779     0.120268  -0.236041   )
- (  0.000002   0.390609     0.181051  -0.000001    -0.006322   0.000000   )
- (  0.000002   0.390609    -0.181051   0.000001     0.006322   0.000000   )
-     freq (    4) =       4.008910 [THz] =     133.722845 [cm-1]
- ( -0.348008  -0.177319     0.082185  -0.161297     0.002874  -0.005640   )
- (  0.348008   0.177319     0.082185  -0.161297     0.002874  -0.005640   )
- (  0.000000  -0.064204     0.490175  -0.000000     0.265036  -0.000000   )
- ( -0.000000   0.064204     0.490175  -0.000000     0.265036   0.000000   )
-     freq (    5) =       7.898432 [THz] =     263.463342 [cm-1]
- ( -0.378299  -0.192755     0.016550  -0.032482    -0.034276   0.067269   )
- ( -0.378299  -0.192755    -0.016550   0.032482     0.034276  -0.067269   )
- (  0.000001  -0.257217     0.496504   0.000002     0.005409   0.000000   )
- (  0.000001  -0.257217    -0.496504  -0.000002    -0.005409   0.000000   )
-     freq (    6) =       7.898481 [THz] =     263.464969 [cm-1]
- (  0.229184   0.116775     0.225407  -0.442387    -0.002460   0.004828   )
- ( -0.229184  -0.116775     0.225407  -0.442387    -0.002460   0.004828   )
- (  0.000000   0.424577     0.036451  -0.000000     0.075499   0.000000   )
- ( -0.000000  -0.424577     0.036451  -0.000000     0.075499   0.000000   )
-     freq (    7) =      10.753036 [THz] =     358.682689 [cm-1]
- ( -0.015250  -0.007770    -0.140369   0.275490     0.218438  -0.428709   )
- (  0.015250   0.007770    -0.140369   0.275490     0.218438  -0.428709   )
- (  0.000000   0.373184     0.173675  -0.000000    -0.056332   0.000000   )
- ( -0.000000  -0.373184     0.173675  -0.000000    -0.056332   0.000000   )
-     freq (    8) =      10.753166 [THz] =     358.687022 [cm-1]
- (  0.332522   0.169428    -0.078852   0.154756    -0.025578   0.050199   )
- (  0.332522   0.169428     0.078852  -0.154756     0.025578  -0.050199   )
- ( -0.000000  -0.017112     0.309212  -0.000000     0.481121  -0.000000   )
- ( -0.000000  -0.017112    -0.309212   0.000000    -0.481121   0.000000   )
-     freq (    9) =      12.278831 [THz] =     409.577700 [cm-1]
- (  0.384047   0.195682    -0.105082   0.206235    -0.121689   0.238827   )
- ( -0.384047  -0.195682    -0.105082   0.206235    -0.121689   0.238827   )
- ( -0.000000  -0.029478     0.433411  -0.000000    -0.009026   0.000000   )
- (  0.000000   0.029478     0.433411   0.000000    -0.009026   0.000000   )
-     freq (   10) =      12.278839 [THz] =     409.577996 [cm-1]
- (  0.026280   0.013391     0.196763  -0.386169     0.004098  -0.008042   )
- (  0.026280   0.013390    -0.196763   0.386169    -0.004098   0.008042   )
- ( -0.000000  -0.431029    -0.231445   0.000000     0.268056  -0.000000   )
- ( -0.000000  -0.431029     0.231445   0.000000    -0.268056   0.000000   )
-     freq (   11) =      13.099579 [THz] =     436.954911 [cm-1]
- ( -0.237902  -0.121217    -0.101935   0.200058    -0.198818   0.390204   )
- (  0.237902   0.121217    -0.101935   0.200058    -0.198818   0.390204   )
- (  0.000000   0.418284    -0.095752   0.000000     0.048760  -0.000000   )
- ( -0.000000  -0.418284    -0.095752   0.000000     0.048760   0.000000   )
-     freq (   12) =      13.099650 [THz] =     436.957285 [cm-1]
- (  0.372683   0.189892     0.043471  -0.085317     0.022140  -0.043452   )
- (  0.372683   0.189892    -0.043471   0.085317    -0.022140   0.043452   )
- ( -0.000000  -0.266996     0.224514  -0.000000    -0.437959   0.000000   )
- ( -0.000000  -0.266996    -0.224514   0.000000     0.437959   0.000000   )
+     freq (    1) =       3.336983 [THz] =     111.309759 [cm-1]
+ ( -0.020222  -0.010304     0.080244  -0.157488     0.293652  -0.576323   )
+ ( -0.020222  -0.010304    -0.080244   0.157488    -0.293652   0.576323   )
+ (  0.000000   0.154691     0.145406  -0.000000     0.069217  -0.000000   )
+ (  0.000000   0.154691    -0.145406   0.000000    -0.069217   0.000000   )
+     freq (    2) =       3.337040 [THz] =     111.311689 [cm-1]
+ ( -0.137911  -0.070269     0.066020  -0.129571    -0.031418   0.061662   )
+ (  0.137911   0.070269     0.066020  -0.129571    -0.031418   0.061662   )
+ (  0.000000   0.022677     0.176870  -0.000000    -0.646768   0.000000   )
+ ( -0.000000  -0.022677     0.176870  -0.000000    -0.646768   0.000000   )
+     freq (    3) =       4.008812 [THz] =     133.719591 [cm-1]
+ ( -0.347945  -0.177287     0.082159  -0.161246     0.002885  -0.005663   )
+ (  0.347945   0.177287     0.082159  -0.161246     0.002885  -0.005663   )
+ (  0.000000  -0.064203     0.490136  -0.000000     0.265249  -0.000000   )
+ ( -0.000000   0.064203     0.490136  -0.000000     0.265249   0.000000   )
+     freq (    4) =       4.009366 [THz] =     133.738049 [cm-1]
+ ( -0.057201  -0.029145    -0.222525   0.436733     0.120357  -0.236215   )
+ ( -0.057201  -0.029145     0.222525  -0.436733    -0.120357   0.236215   )
+ ( -0.000002  -0.390550    -0.181033   0.000001     0.006338  -0.000000   )
+ ( -0.000002  -0.390550     0.181033  -0.000001    -0.006338   0.000000   )
+     freq (    5) =       7.898414 [THz] =     263.462723 [cm-1]
+ ( -0.378272  -0.192741     0.016526  -0.032435    -0.034287   0.067292   )
+ ( -0.378272  -0.192741    -0.016526   0.032435     0.034287  -0.067292   )
+ (  0.000001  -0.257234     0.496522   0.000002     0.005425   0.000000   )
+ (  0.000001  -0.257234    -0.496522  -0.000002    -0.005425   0.000000   )
+     freq (    6) =       7.898793 [THz] =     263.475376 [cm-1]
+ (  0.229193   0.116780     0.225408  -0.442387    -0.002460   0.004827   )
+ ( -0.229193  -0.116780     0.225408  -0.442387    -0.002460   0.004827   )
+ (  0.000000   0.424569     0.036443  -0.000000     0.075508   0.000000   )
+ ( -0.000000  -0.424569     0.036443  -0.000000     0.075508   0.000000   )
+     freq (    7) =      10.753254 [THz] =     358.689931 [cm-1]
+ ( -0.332555  -0.169445     0.078866  -0.154783     0.025576  -0.050196   )
+ ( -0.332555  -0.169445    -0.078866   0.154783    -0.025576   0.050196   )
+ (  0.000000   0.017084    -0.309190   0.000000    -0.481096  -0.000000   )
+ (  0.000000   0.017084     0.309190  -0.000000     0.481096   0.000000   )
+     freq (    8) =      10.753277 [THz] =     358.690716 [cm-1]
+ (  0.015216   0.007753     0.140374  -0.275500    -0.218432   0.428698   )
+ ( -0.015216  -0.007753     0.140374  -0.275500    -0.218432   0.428698   )
+ ( -0.000000  -0.373185    -0.173690   0.000000     0.056334   0.000000   )
+ (  0.000000   0.373185    -0.173690   0.000000     0.056334   0.000000   )
+     freq (    9) =      12.278851 [THz] =     409.578382 [cm-1]
+ (  0.384069   0.195693    -0.105074   0.206218    -0.121694   0.238838   )
+ ( -0.384069  -0.195693    -0.105074   0.206218    -0.121694   0.238838   )
+ (  0.000000  -0.029514     0.433385   0.000000    -0.009031   0.000000   )
+ ( -0.000000   0.029514     0.433385   0.000000    -0.009031   0.000000   )
+     freq (   10) =      12.279003 [THz] =     409.583467 [cm-1]
+ ( -0.026266  -0.013383    -0.196756   0.386156    -0.004095   0.008037   )
+ ( -0.026266  -0.013383     0.196756  -0.386156     0.004095  -0.008037   )
+ (  0.000000   0.431023     0.231427  -0.000000    -0.268107   0.000000   )
+ (  0.000000   0.431023    -0.231427   0.000000     0.268107   0.000000   )
+     freq (   11) =      13.099777 [THz] =     436.961515 [cm-1]
+ ( -0.237888  -0.121210    -0.101936   0.200060    -0.198822   0.390210   )
+ (  0.237888   0.121210    -0.101936   0.200060    -0.198822   0.390210   )
+ (  0.000000   0.418291    -0.095730   0.000000     0.048757  -0.000000   )
+ ( -0.000000  -0.418291    -0.095730   0.000000     0.048757   0.000000   )
+     freq (   12) =      13.099808 [THz] =     436.962554 [cm-1]
+ (  0.372683   0.189891     0.043482  -0.085338     0.022139  -0.043450   )
+ (  0.372683   0.189891    -0.043482   0.085338    -0.022139   0.043450   )
+ ( -0.000000  -0.267020     0.224484  -0.000000    -0.437955   0.000000   )
+ ( -0.000000  -0.267020    -0.224484   0.000000     0.437955   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3250      0.3582      0.0000
  **************************************************************************
-     freq (    1) =       3.224957 [THz] =     107.572987 [cm-1]
- ( -0.014217  -0.008712     0.119760  -0.195430     0.318823  -0.520270   )
- ( -0.014217  -0.008712    -0.119760   0.195430    -0.318823   0.520270   )
- ( -0.000000   0.185797     0.184806   0.000000     0.078638   0.000000   )
- ( -0.000000   0.185797    -0.184806  -0.000000    -0.078638   0.000000   )
-     freq (    2) =       3.225039 [THz] =     107.575725 [cm-1]
- (  0.158455   0.097101    -0.096573   0.157593     0.041084  -0.067044   )
- ( -0.158455  -0.097101    -0.096573   0.157593     0.041084  -0.067044   )
- ( -0.000000  -0.016668    -0.229269   0.000000     0.610145   0.000000   )
- ( -0.000000   0.016668    -0.229269   0.000000     0.610145   0.000000   )
-     freq (    3) =       4.093906 [THz] =     136.558001 [cm-1]
- ( -0.068982  -0.042272    -0.240645   0.392698     0.175578  -0.286518   )
- ( -0.068982  -0.042272     0.240645  -0.392698    -0.175578   0.286518   )
- ( -0.000000  -0.366528    -0.183889   0.000000     0.015946  -0.000000   )
- ( -0.000000  -0.366528     0.183889  -0.000000    -0.015946   0.000000   )
-     freq (    4) =       4.094073 [THz] =     136.563573 [cm-1]
- (  0.312494   0.191497    -0.096071   0.156773    -0.008335   0.013601   )
- ( -0.312494  -0.191497    -0.096071   0.156773    -0.008335   0.013601   )
- ( -0.000000   0.080905    -0.460538   0.000000    -0.336116   0.000000   )
- (  0.000000  -0.080905    -0.460538   0.000000    -0.336116   0.000000   )
-     freq (    5) =       7.774852 [THz] =     259.341153 [cm-1]
- ( -0.372652  -0.228355     0.030308  -0.049460    -0.045088   0.073579   )
- ( -0.372652  -0.228355    -0.030308   0.049460     0.045088  -0.073579   )
- ( -0.000003  -0.288254     0.463768  -0.000006    -0.000987   0.000000   )
- ( -0.000003  -0.288254    -0.463768   0.000006     0.000987   0.000000   )
-     freq (    6) =       7.774908 [THz] =     259.343020 [cm-1]
- ( -0.245779  -0.150613    -0.242317   0.395425    -0.000511   0.000834   )
- (  0.245779   0.150613    -0.242317   0.395425    -0.000511   0.000834   )
- (  0.000000  -0.437055    -0.058004   0.000000    -0.086298   0.000000   )
- ( -0.000000   0.437055    -0.058004   0.000000    -0.086298   0.000000   )
-     freq (    7) =      10.796418 [THz] =     360.129731 [cm-1]
- (  0.030935   0.018957     0.168248  -0.274556    -0.250290   0.408436   )
- ( -0.030935  -0.018957     0.168248  -0.274556    -0.250290   0.408436   )
- ( -0.000000  -0.351954    -0.193124   0.000000     0.066043  -0.000000   )
- (  0.000000   0.351954    -0.193124   0.000000     0.066043   0.000000   )
-     freq (    8) =      10.796548 [THz] =     360.134065 [cm-1]
- (  0.300101   0.183902    -0.100916   0.164679    -0.034511   0.056316   )
- (  0.300101   0.183902     0.100916  -0.164679     0.034511  -0.056316   )
- ( -0.000000  -0.036277     0.322032  -0.000000     0.478992  -0.000000   )
- ( -0.000000  -0.036277    -0.322032   0.000000    -0.478992   0.000000   )
-     freq (    9) =      12.277062 [THz] =     409.518704 [cm-1]
- ( -0.348050  -0.213285     0.134437  -0.219381     0.145712  -0.237780   )
- (  0.348050   0.213285     0.134437  -0.219381     0.145712  -0.237780   )
- (  0.000000   0.051857    -0.432065   0.000000     0.005397  -0.000000   )
- ( -0.000000  -0.051857    -0.432065   0.000000     0.005397   0.000000   )
-     freq (   10) =      12.277067 [THz] =     409.518876 [cm-1]
- (  0.044232   0.027105     0.225750  -0.368391     0.002819  -0.004600   )
- (  0.044232   0.027105    -0.225750   0.368391    -0.002819   0.004600   )
- ( -0.000000  -0.408206    -0.257276   0.000000     0.278895  -0.000000   )
- ( -0.000000  -0.408206     0.257276   0.000000    -0.278895   0.000000   )
-     freq (   11) =      13.106890 [THz] =     437.198785 [cm-1]
- (  0.241319   0.147880     0.113350  -0.184971     0.225539  -0.368046   )
- ( -0.241319  -0.147880     0.113350  -0.184971     0.225539  -0.368046   )
- ( -0.000000  -0.419045     0.089436  -0.000000    -0.053957   0.000000   )
- (  0.000000   0.419045     0.089436  -0.000000    -0.053957   0.000000   )
-     freq (   12) =      13.106962 [THz] =     437.201202 [cm-1]
- ( -0.357284  -0.218944    -0.046732   0.076260    -0.028196   0.046012   )
- ( -0.357284  -0.218944     0.046732  -0.076260     0.028196  -0.046012   )
- (  0.000000   0.283017    -0.216922   0.000000     0.431678  -0.000000   )
- (  0.000000   0.283017     0.216922  -0.000000    -0.431678   0.000000   )
+     freq (    1) =       3.225320 [THz] =     107.585091 [cm-1]
+ (  0.014216   0.008712    -0.119818   0.195525    -0.318777   0.520197   )
+ (  0.014216   0.008712     0.119818  -0.195525     0.318777  -0.520197   )
+ ( -0.000000  -0.185863    -0.184889   0.000000    -0.078632   0.000000   )
+ ( -0.000000  -0.185863     0.184889  -0.000000     0.078632   0.000000   )
+     freq (    2) =       3.225342 [THz] =     107.585830 [cm-1]
+ (  0.158546   0.097157    -0.096610   0.157654     0.041078  -0.067033   )
+ ( -0.158546  -0.097157    -0.096610   0.157654     0.041078  -0.067033   )
+ (  0.000000  -0.016651    -0.229428   0.000000     0.610033  -0.000000   )
+ ( -0.000000   0.016651    -0.229428   0.000000     0.610033   0.000000   )
+     freq (    3) =       4.094079 [THz] =     136.563785 [cm-1]
+ (  0.312428   0.191456    -0.096032   0.156711    -0.008348   0.013623   )
+ ( -0.312428  -0.191456    -0.096032   0.156711    -0.008348   0.013623   )
+ ( -0.000000   0.080903    -0.460482   0.000000    -0.336315   0.000000   )
+ (  0.000000  -0.080903    -0.460482   0.000000    -0.336315   0.000000   )
+     freq (    4) =       4.094546 [THz] =     136.579341 [cm-1]
+ (  0.068979   0.042270     0.240617  -0.392652    -0.175657   0.286646   )
+ (  0.068979   0.042270    -0.240617   0.392652     0.175657  -0.286646   )
+ (  0.000000   0.366471     0.183865  -0.000000    -0.015959   0.000000   )
+ (  0.000000   0.366471    -0.183865   0.000000     0.015959   0.000000   )
+     freq (    5) =       7.774889 [THz] =     259.342391 [cm-1]
+ (  0.372631   0.228342    -0.030280   0.049414     0.045105  -0.073607   )
+ (  0.372631   0.228342     0.030280  -0.049414    -0.045105   0.073607   )
+ (  0.000004   0.288272    -0.463781   0.000006     0.000973   0.000000   )
+ (  0.000004   0.288272     0.463781  -0.000006    -0.000973   0.000000   )
+     freq (    6) =       7.775235 [THz] =     259.353935 [cm-1]
+ (  0.245790   0.150620     0.242315  -0.395423     0.000512  -0.000835   )
+ ( -0.245790  -0.150620     0.242315  -0.395423     0.000512  -0.000835   )
+ ( -0.000000   0.437048     0.057996  -0.000000     0.086313   0.000000   )
+ (  0.000000  -0.437048     0.057996  -0.000000     0.086313   0.000000   )
+     freq (    7) =      10.796623 [THz] =     360.136568 [cm-1]
+ ( -0.300130  -0.183920     0.100936  -0.164712     0.034509  -0.056313   )
+ ( -0.300130  -0.183920    -0.100936   0.164712    -0.034509   0.056313   )
+ (  0.000000   0.036245    -0.322018   0.000000    -0.478963  -0.000000   )
+ (  0.000000   0.036245     0.322018  -0.000000     0.478963   0.000000   )
+     freq (    8) =      10.796646 [THz] =     360.137334 [cm-1]
+ (  0.030900   0.018936     0.168257  -0.274571    -0.250281   0.408422   )
+ ( -0.030900  -0.018936     0.168257  -0.274571    -0.250281   0.408422   )
+ ( -0.000000  -0.351952    -0.193144   0.000000     0.066045   0.000000   )
+ (  0.000000   0.351952    -0.193144   0.000000     0.066045   0.000000   )
+     freq (    9) =      12.277086 [THz] =     409.519512 [cm-1]
+ (  0.348071   0.213299    -0.134427   0.219364    -0.145721   0.237794   )
+ ( -0.348071  -0.213299    -0.134427   0.219364    -0.145721   0.237794   )
+ (  0.000000  -0.051896     0.432037   0.000001    -0.005403   0.000000   )
+ ( -0.000000   0.051896     0.432037   0.000001    -0.005403   0.000000   )
+     freq (   10) =      12.277223 [THz] =     409.524068 [cm-1]
+ ( -0.044221  -0.027099    -0.225742   0.368378    -0.002816   0.004596   )
+ ( -0.044221  -0.027099     0.225742  -0.368378     0.002816  -0.004596   )
+ (  0.000000   0.408201     0.257252   0.000000    -0.278949   0.000000   )
+ (  0.000000   0.408201    -0.257252  -0.000000     0.278949   0.000000   )
+     freq (   11) =      13.107093 [THz] =     437.205560 [cm-1]
+ ( -0.241306  -0.147872    -0.113353   0.184975    -0.225543   0.368053   )
+ (  0.241306   0.147872    -0.113353   0.184975    -0.225543   0.368053   )
+ (  0.000000   0.419050    -0.089415   0.000000     0.053950  -0.000000   )
+ ( -0.000000  -0.419050    -0.089415   0.000000     0.053950   0.000000   )
+     freq (   12) =      13.107128 [THz] =     437.206717 [cm-1]
+ (  0.357284   0.218944     0.046743  -0.076278     0.028194  -0.046008   )
+ (  0.357284   0.218944    -0.046743   0.076278    -0.028194   0.046008   )
+ ( -0.000000  -0.283039     0.216892  -0.000000    -0.431675   0.000000   )
+ ( -0.000000  -0.283039    -0.216892   0.000000     0.431675   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3000      0.3582      0.0000
  **************************************************************************
-     freq (    1) =       3.091868 [THz] =     103.133611 [cm-1]
- ( -0.008549  -0.006211     0.153081  -0.210698     0.341689  -0.470293   )
- ( -0.008549  -0.006211    -0.153081   0.210698    -0.341689   0.470293   )
- ( -0.000000   0.199141     0.216460   0.000000     0.087302   0.000000   )
- ( -0.000000   0.199141    -0.216460  -0.000000    -0.087302   0.000000   )
-     freq (    2) =       3.091949 [THz] =     103.136315 [cm-1]
- ( -0.161131  -0.117068     0.127242  -0.175134    -0.051311   0.070624   )
- (  0.161131   0.117068     0.127242  -0.175134    -0.051311   0.070624   )
- (  0.000000   0.010563     0.260481  -0.000000    -0.581280  -0.000000   )
- (  0.000000  -0.010563     0.260481  -0.000000    -0.581280   0.000000   )
-     freq (    3) =       4.193944 [THz] =     139.894901 [cm-1]
- (  0.079735   0.057931     0.255713  -0.351959    -0.222564   0.306334   )
- (  0.079735   0.057931    -0.255713   0.351959     0.222564  -0.306334   )
- (  0.000000   0.349953     0.186014  -0.000000    -0.024060  -0.000000   )
- (  0.000000   0.349953    -0.186014   0.000000     0.024060   0.000000   )
-     freq (    4) =       4.194130 [THz] =     139.901133 [cm-1]
- (  0.283102   0.205685    -0.109326   0.150474    -0.014144   0.019468   )
- ( -0.283102  -0.205685    -0.109326   0.150474    -0.014144   0.019468   )
- ( -0.000000   0.098557    -0.435021   0.000000    -0.378703  -0.000000   )
- (  0.000000  -0.098557    -0.435021   0.000000    -0.378703   0.000000   )
-     freq (    5) =       7.613657 [THz] =     253.964264 [cm-1]
- ( -0.361120  -0.262368     0.048956  -0.067382    -0.057441   0.079061   )
- ( -0.361120  -0.262368    -0.048956   0.067382     0.057441  -0.079061   )
- ( -0.000000  -0.313304     0.431353  -0.000000    -0.006626  -0.000000   )
- ( -0.000000  -0.313304    -0.431353   0.000000     0.006626   0.000000   )
-     freq (    6) =       7.613717 [THz] =     253.966255 [cm-1]
- ( -0.253470  -0.184156    -0.253541   0.348969    -0.003890   0.005354   )
- (  0.253470   0.184156    -0.253541   0.348969    -0.003890   0.005354   )
- (  0.000000  -0.446370    -0.083284   0.000000    -0.097729  -0.000000   )
- ( -0.000000   0.446370    -0.083284   0.000000    -0.097729   0.000000   )
-     freq (    7) =      10.855632 [THz] =     362.104893 [cm-1]
- (  0.047368   0.034415     0.193843  -0.266802    -0.281697   0.387722   )
- ( -0.047368  -0.034415     0.193843  -0.266802    -0.281697   0.387722   )
- ( -0.000000  -0.330405    -0.207993   0.000000     0.075520  -0.000000   )
- (  0.000000   0.330405    -0.207993   0.000000     0.075520   0.000000   )
-     freq (    8) =      10.855761 [THz] =     362.109206 [cm-1]
- (  0.267314   0.194215    -0.122266   0.168285    -0.044392   0.061100   )
- (  0.267314   0.194215     0.122266  -0.168285     0.044392  -0.061100   )
- ( -0.000000  -0.058545     0.329812   0.000000     0.479215  -0.000000   )
- ( -0.000000  -0.058545    -0.329812   0.000000    -0.479215   0.000000   )
-     freq (    9) =      12.290049 [THz] =     409.951897 [cm-1]
- (  0.312716   0.227199    -0.165163   0.227329    -0.165666   0.228021   )
- ( -0.312716  -0.227199    -0.165163   0.227329    -0.165666   0.228021   )
- ( -0.000000  -0.075587     0.431825  -0.000002    -0.002627   0.000000   )
- (  0.000000   0.075587     0.431825  -0.000002    -0.002627   0.000000   )
-     freq (   10) =      12.290052 [THz] =     409.952017 [cm-1]
- (  0.061166   0.044440     0.253815  -0.349347     0.001542  -0.002122   )
- (  0.061166   0.044440    -0.253816   0.349347    -0.001542   0.002122   )
- ( -0.000000  -0.386540    -0.280972   0.000000     0.281873  -0.000000   )
- ( -0.000000  -0.386540     0.280972   0.000000    -0.281873   0.000000   )
-     freq (   11) =      13.106320 [THz] =     437.179776 [cm-1]
- ( -0.238461  -0.173252    -0.124362   0.171169    -0.251195   0.345741   )
- (  0.238461   0.173252    -0.124362   0.171169    -0.251195   0.345741   )
- (  0.000000   0.419580    -0.078969   0.000000     0.058616  -0.000000   )
- ( -0.000000  -0.419580    -0.078969   0.000000     0.058616   0.000000   )
-     freq (   12) =      13.106392 [THz] =     437.182174 [cm-1]
- (  0.339438   0.246616     0.046420  -0.063892     0.034458  -0.047428   )
- (  0.339438   0.246616    -0.046420   0.063892    -0.034458   0.047428   )
- ( -0.000000  -0.294746     0.211559  -0.000000    -0.427383   0.000000   )
- (  0.000000  -0.294746    -0.211559   0.000000     0.427383   0.000000   )
+     freq (    1) =       3.092136 [THz] =     103.142561 [cm-1]
+ ( -0.008552  -0.006213     0.153127  -0.210762     0.341644  -0.470233   )
+ ( -0.008552  -0.006213    -0.153127   0.210762    -0.341644   0.470233   )
+ (  0.000000   0.199179     0.216534  -0.000000     0.087295  -0.000000   )
+ (  0.000000   0.199179    -0.216534   0.000000    -0.087295   0.000000   )
+     freq (    2) =       3.092170 [THz] =     103.143688 [cm-1]
+ (  0.161195   0.117115    -0.127278   0.175183     0.051303  -0.070612   )
+ ( -0.161195  -0.117115    -0.127278   0.175183     0.051303  -0.070612   )
+ (  0.000000  -0.010548    -0.260607   0.000000     0.581177  -0.000000   )
+ ( -0.000000   0.010548    -0.260607   0.000000     0.581177   0.000000   )
+     freq (    3) =       4.194203 [THz] =     139.903565 [cm-1]
+ (  0.283046   0.205645    -0.109284   0.150417    -0.014158   0.019487   )
+ ( -0.283046  -0.205645    -0.109284   0.150417    -0.014158   0.019487   )
+ ( -0.000000   0.098551    -0.434971   0.000000    -0.378860   0.000000   )
+ (  0.000000  -0.098551    -0.434971   0.000000    -0.378860   0.000000   )
+     freq (    4) =       4.194588 [THz] =     139.916393 [cm-1]
+ ( -0.079731  -0.057928    -0.255685   0.351921     0.222628  -0.306421   )
+ ( -0.079731  -0.057928     0.255685  -0.351921    -0.222628   0.306421   )
+ ( -0.000000  -0.349906    -0.185993   0.000000     0.024070  -0.000000   )
+ ( -0.000000  -0.349906     0.185993  -0.000000    -0.024070   0.000000   )
+     freq (    5) =       7.613743 [THz] =     253.967133 [cm-1]
+ ( -0.361105  -0.262357     0.048924  -0.067338    -0.057461   0.079088   )
+ ( -0.361105  -0.262357    -0.048924   0.067338     0.057461  -0.079088   )
+ ( -0.000000  -0.313324     0.431361  -0.000000    -0.006615  -0.000000   )
+ ( -0.000000  -0.313324    -0.431361   0.000000     0.006615   0.000000   )
+     freq (    6) =       7.614053 [THz] =     253.977470 [cm-1]
+ ( -0.253483  -0.184166    -0.253537   0.348963    -0.003891   0.005355   )
+ (  0.253483   0.184166    -0.253537   0.348963    -0.003891   0.005355   )
+ (  0.000000  -0.446364    -0.083275   0.000000    -0.097743  -0.000000   )
+ ( -0.000000   0.446364    -0.083275   0.000000    -0.097743   0.000000   )
+     freq (    7) =      10.855828 [THz] =     362.111447 [cm-1]
+ (  0.267337   0.194232    -0.122293   0.168322    -0.044390   0.061097   )
+ (  0.267337   0.194232     0.122293  -0.168322     0.044390  -0.061097   )
+ ( -0.000000  -0.058512     0.329808  -0.000000     0.479184   0.000000   )
+ ( -0.000000  -0.058512    -0.329808   0.000000    -0.479184   0.000000   )
+     freq (    8) =      10.855849 [THz] =     362.112140 [cm-1]
+ ( -0.047334  -0.034390    -0.193857   0.266821     0.281686  -0.387707   )
+ (  0.047334   0.034390    -0.193857   0.266821     0.281686  -0.387707   )
+ (  0.000000   0.330402     0.208015  -0.000000    -0.075522  -0.000000   )
+ ( -0.000000  -0.330402     0.208015  -0.000000    -0.075522   0.000000   )
+     freq (    9) =      12.290074 [THz] =     409.952733 [cm-1]
+ ( -0.312734  -0.227216     0.165153  -0.227312     0.165681  -0.228039   )
+ (  0.312734   0.227216     0.165153  -0.227312     0.165681  -0.228039   )
+ ( -0.000000   0.075626    -0.431794  -0.000001     0.002633  -0.000000   )
+ (  0.000000  -0.075626    -0.431794  -0.000001     0.002633   0.000000   )
+     freq (   10) =      12.290197 [THz] =     409.956847 [cm-1]
+ (  0.061158   0.044434     0.253806  -0.349334     0.001538  -0.002117   )
+ (  0.061158   0.044434    -0.253806   0.349334    -0.001538   0.002117   )
+ ( -0.000000  -0.386537    -0.280945  -0.000000     0.281933  -0.000000   )
+ ( -0.000000  -0.386537     0.280945   0.000000    -0.281933   0.000000   )
+     freq (   11) =      13.106526 [THz] =     437.186653 [cm-1]
+ (  0.238450   0.173244     0.124364  -0.171173     0.251200  -0.345747   )
+ ( -0.238450  -0.173244     0.124364  -0.171173     0.251200  -0.345747   )
+ ( -0.000000  -0.419584     0.078951  -0.000000    -0.058610   0.000000   )
+ (  0.000000   0.419584     0.078951  -0.000000    -0.058610   0.000000   )
+     freq (   12) =      13.106561 [THz] =     437.187824 [cm-1]
+ ( -0.339439  -0.246617    -0.046434   0.063910    -0.034455   0.047424   )
+ ( -0.339439  -0.246617     0.046434  -0.063910     0.034455  -0.047424   )
+ (  0.000000   0.294767    -0.211528   0.000000     0.427379  -0.000000   )
+ (  0.000000   0.294767     0.211528  -0.000000    -0.427379   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2750      0.3582      0.0000
  **************************************************************************
-     freq (    1) =       2.946693 [THz] =      98.291102 [cm-1]
- ( -0.003269  -0.002792     0.181558  -0.212577     0.363375  -0.425457   )
- ( -0.003269  -0.002792    -0.181558   0.212577    -0.363375   0.425457   )
- ( -0.000000   0.202451     0.242199   0.000000     0.095539   0.000000   )
- ( -0.000000   0.202451    -0.242199  -0.000000    -0.095539   0.000000   )
-     freq (    2) =       2.946801 [THz] =      98.294686 [cm-1]
- ( -0.153960  -0.131494     0.157306  -0.184181    -0.062045   0.072645   )
- (  0.153960   0.131494     0.157306  -0.184181    -0.062045   0.072645   )
- (  0.000000   0.004296     0.279591  -0.000000    -0.559483  -0.000000   )
- (  0.000000  -0.004296     0.279591   0.000000    -0.559483   0.000000   )
-     freq (    3) =       4.298639 [THz] =     143.387176 [cm-1]
- (  0.089971   0.076843     0.268133  -0.313943    -0.262649   0.307522   )
- (  0.089971   0.076843    -0.268133   0.313943     0.262649  -0.307522   )
- (  0.000000   0.340452     0.187427  -0.000000    -0.030901  -0.000000   )
- (  0.000000   0.340452    -0.187427   0.000000     0.030901   0.000000   )
-     freq (    4) =       4.298844 [THz] =     143.394017 [cm-1]
- (  0.258869   0.221095    -0.121713   0.142508    -0.020071   0.023500   )
- ( -0.258869  -0.221095    -0.121713   0.142508    -0.020071   0.023500   )
- ( -0.000000   0.118319    -0.412842   0.000000    -0.404460  -0.000000   )
- ( -0.000000  -0.118319    -0.412842   0.000000    -0.404460   0.000000   )
-     freq (    5) =       7.415738 [THz] =     247.362377 [cm-1]
- ( -0.343368  -0.293264     0.072438  -0.084814    -0.071989   0.084288   )
- ( -0.343368  -0.293264    -0.072438   0.084814     0.071989  -0.084288   )
- ( -0.000000  -0.331960     0.401297  -0.000000    -0.011418  -0.000000   )
- ( -0.000000  -0.331960    -0.401297   0.000000     0.011418   0.000000   )
-     freq (    6) =       7.415799 [THz] =     247.364441 [cm-1]
- ( -0.252425  -0.215592    -0.260620   0.305146    -0.007411   0.008677   )
- (  0.252425   0.215592    -0.260620   0.305146    -0.007411   0.008677   )
- (  0.000000  -0.451560    -0.111533   0.000000    -0.110852  -0.000000   )
- ( -0.000000   0.451560    -0.111533   0.000000    -0.110852   0.000000   )
-     freq (    7) =      10.930881 [THz] =     364.614951 [cm-1]
- (  0.062717   0.053565     0.215274  -0.252053    -0.313180   0.366687   )
- ( -0.062717  -0.053566     0.215274  -0.252053    -0.313180   0.366687   )
- ( -0.000000  -0.309928    -0.218095   0.000000     0.084628  -0.000000   )
- (  0.000000   0.309928    -0.218095   0.000000     0.084628   0.000000   )
-     freq (    8) =      10.931010 [THz] =     364.619238 [cm-1]
- (  0.235680   0.201290    -0.141655   0.165857    -0.054963   0.064354   )
- (  0.235680   0.201290     0.141655  -0.165857     0.054963  -0.064354   )
- ( -0.000000  -0.082474     0.331501   0.000000     0.482189  -0.000000   )
- (  0.000000  -0.082474    -0.331501   0.000000    -0.482189   0.000000   )
-     freq (    9) =      12.319210 [THz] =     410.924615 [cm-1]
- (  0.278771   0.238087    -0.196606   0.230202    -0.179842   0.210573   )
- ( -0.278771  -0.238087    -0.196606   0.230202    -0.179842   0.210573   )
- ( -0.000001  -0.100117     0.432719  -0.000006    -0.000970   0.000000   )
- (  0.000001   0.100117     0.432719  -0.000006    -0.000970   0.000000   )
-     freq (   10) =      12.319213 [THz] =     410.924720 [cm-1]
- (  0.076143   0.065032     0.281022  -0.329035     0.000628  -0.000735   )
- (  0.076143   0.065032    -0.281022   0.329035    -0.000628   0.000735   )
- (  0.000000  -0.366608    -0.302711   0.000000     0.276946  -0.000000   )
- ( -0.000000  -0.366608     0.302711   0.000000    -0.276946   0.000000   )
-     freq (   11) =      13.097633 [THz] =     436.890001 [cm-1]
- ( -0.230278  -0.196676    -0.135690   0.158873    -0.275968   0.323117   )
- (  0.230278   0.196676    -0.135690   0.158873    -0.275968   0.323117   )
- (  0.000000   0.419519    -0.064333   0.000000     0.062771  -0.000000   )
- ( -0.000000  -0.419519    -0.064333   0.000000     0.062771   0.000000   )
-     freq (   12) =      13.097702 [THz] =     436.892313 [cm-1]
- (  0.318997   0.272449     0.041786  -0.048925     0.040771  -0.047737   )
- (  0.318997   0.272449    -0.041786   0.048925    -0.040771   0.047737   )
- ( -0.000000  -0.302828     0.208913  -0.000000    -0.424950   0.000000   )
- (  0.000000  -0.302828    -0.208913   0.000000     0.424950   0.000000   )
+     freq (    1) =       2.947015 [THz] =      98.301827 [cm-1]
+ ( -0.003272  -0.002795     0.181598  -0.212624     0.363331  -0.425406   )
+ ( -0.003272  -0.002795    -0.181598   0.212624    -0.363331   0.425406   )
+ (  0.000000   0.202475     0.242264  -0.000000     0.095534  -0.000000   )
+ (  0.000000   0.202475    -0.242264   0.000000    -0.095534   0.000000   )
+     freq (    2) =       2.947097 [THz] =      98.304568 [cm-1]
+ ( -0.154006  -0.131534     0.157337  -0.184218    -0.062036   0.072635   )
+ (  0.154006   0.131534     0.157337  -0.184218    -0.062036   0.072635   )
+ ( -0.000000   0.004281     0.279694  -0.000000    -0.559391   0.000000   )
+ (  0.000000  -0.004281     0.279694  -0.000000    -0.559391   0.000000   )
+     freq (    3) =       4.298937 [THz] =     143.397110 [cm-1]
+ (  0.258820   0.221054    -0.121674   0.142462    -0.020085   0.023517   )
+ ( -0.258820  -0.221054    -0.121674   0.142462    -0.020085   0.023517   )
+ ( -0.000000   0.118305    -0.412802   0.000000    -0.404586  -0.000000   )
+ (  0.000000  -0.118305    -0.412802   0.000000    -0.404586   0.000000   )
+     freq (    4) =       4.299248 [THz] =     143.407483 [cm-1]
+ (  0.089963   0.076836     0.268107  -0.313913    -0.262705   0.307588   )
+ (  0.089963   0.076836    -0.268107   0.313913     0.262705  -0.307588   )
+ (  0.000000   0.340408     0.187413  -0.000000    -0.030910  -0.000000   )
+ (  0.000000   0.340408    -0.187413   0.000000     0.030910   0.000000   )
+     freq (    5) =       7.415862 [THz] =     247.366525 [cm-1]
+ ( -0.343359  -0.293256     0.072401  -0.084771    -0.072006   0.084308   )
+ ( -0.343359  -0.293256    -0.072401   0.084771     0.072006  -0.084308   )
+ ( -0.000000  -0.331983     0.401300  -0.000000    -0.011411   0.000000   )
+ ( -0.000000  -0.331983    -0.401300   0.000000     0.011411   0.000000   )
+     freq (    6) =       7.416135 [THz] =     247.375644 [cm-1]
+ ( -0.252442  -0.215606    -0.260611   0.305137    -0.007412   0.008679   )
+ (  0.252442   0.215606    -0.260611   0.305137    -0.007412   0.008679   )
+ (  0.000000  -0.451558    -0.111519   0.000000    -0.110856   0.000000   )
+ ( -0.000000   0.451558    -0.111519   0.000000    -0.110856   0.000000   )
+     freq (    7) =      10.931076 [THz] =     364.621438 [cm-1]
+ (  0.235696   0.201303    -0.141688   0.165895    -0.054961   0.064351   )
+ (  0.235696   0.201303     0.141688  -0.165895     0.054961  -0.064351   )
+ ( -0.000000  -0.082442     0.331505   0.000000     0.482155  -0.000000   )
+ ( -0.000000  -0.082442    -0.331505  -0.000000    -0.482155   0.000000   )
+     freq (    8) =      10.931092 [THz] =     364.621978 [cm-1]
+ ( -0.062686  -0.053539    -0.215293   0.252076     0.313167  -0.366671   )
+ (  0.062686   0.053539    -0.215293   0.252076     0.313167  -0.366671   )
+ (  0.000000   0.309921     0.218119  -0.000000    -0.084630   0.000000   )
+ ( -0.000000  -0.309921     0.218119  -0.000000    -0.084630   0.000000   )
+     freq (    9) =      12.319230 [THz] =     410.925286 [cm-1]
+ ( -0.278784  -0.238105     0.196598  -0.230185     0.179865  -0.210594   )
+ (  0.278784   0.238105     0.196598  -0.230185     0.179865  -0.210594   )
+ ( -0.000000   0.100151    -0.432685  -0.000001     0.000973   0.000000   )
+ (  0.000000  -0.100151    -0.432685  -0.000001     0.000973   0.000000   )
+     freq (   10) =      12.319342 [THz] =     410.929014 [cm-1]
+ (  0.076133   0.065023     0.281011  -0.329022     0.000621  -0.000727   )
+ (  0.076133   0.065023    -0.281011   0.329022    -0.000621   0.000727   )
+ (  0.000000  -0.366603    -0.302683  -0.000000     0.277014   0.000000   )
+ (  0.000000  -0.366603     0.302683   0.000000    -0.277014   0.000000   )
+     freq (   11) =      13.097838 [THz] =     436.896861 [cm-1]
+ (  0.230272   0.196671     0.135691  -0.158874     0.275971  -0.323120   )
+ ( -0.230272  -0.196671     0.135691  -0.158874     0.275971  -0.323120   )
+ ( -0.000000  -0.419523     0.064320  -0.000000    -0.062767  -0.000000   )
+ (  0.000000   0.419523     0.064320  -0.000000    -0.062767   0.000000   )
+     freq (   12) =      13.097871 [THz] =     436.897943 [cm-1]
+ ( -0.318999  -0.272451    -0.041803   0.048945    -0.040770   0.047735   )
+ ( -0.318999  -0.272451     0.041803  -0.048945     0.040770  -0.047735   )
+ (  0.000000   0.302851    -0.208878   0.000000     0.424944   0.000000   )
+ (  0.000000   0.302851     0.208878  -0.000000    -0.424944   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2500      0.3582      0.0000
  **************************************************************************
-     freq (    1) =       2.795382 [THz] =      93.243913 [cm-1]
- ( -0.001664  -0.001664    -0.206410   0.206410    -0.383787   0.383786   )
- ( -0.001664  -0.001664     0.206410  -0.206410     0.383787  -0.383786   )
- (  0.000000  -0.200184    -0.263500  -0.000000    -0.103410  -0.000000   )
- (  0.000000  -0.200184     0.263500   0.000000     0.103410   0.000000   )
-     freq (    2) =       2.795527 [THz] =      93.248732 [cm-1]
- (  0.141563   0.141563    -0.186333   0.186333     0.073119  -0.073119   )
- ( -0.141563  -0.141563    -0.186333   0.186333     0.073119  -0.073119   )
- ( -0.000000   0.002357    -0.291937   0.000000     0.542728   0.000000   )
- ( -0.000000  -0.002357    -0.291937  -0.000000     0.542728   0.000000   )
-     freq (    3) =       4.399828 [THz] =     146.762478 [cm-1]
- (  0.100029   0.100029     0.277139  -0.277139    -0.296777   0.296777   )
- (  0.100029   0.100029    -0.277139   0.277139     0.296777  -0.296777   )
- ( -0.000000   0.337440     0.187109   0.000000    -0.036712  -0.000000   )
- ( -0.000000   0.337440    -0.187109  -0.000000     0.036712   0.000000   )
-     freq (    4) =       4.400048 [THz] =     146.769813 [cm-1]
- ( -0.238597  -0.238597     0.132294  -0.132294     0.025962  -0.025962   )
- (  0.238597   0.238597     0.132294  -0.132294     0.025962  -0.025962   )
- (  0.000000  -0.141462     0.391914  -0.000000     0.419742   0.000000   )
- (  0.000000   0.141462     0.391914   0.000000     0.419742   0.000000   )
-     freq (    5) =       7.184926 [THz] =     239.663318 [cm-1]
- ( -0.319542  -0.319542     0.100705  -0.100705    -0.089853   0.089853   )
- ( -0.319542  -0.319542    -0.100705   0.100705     0.089853  -0.089853   )
- (  0.000000  -0.343844     0.375345   0.000000    -0.015584  -0.000000   )
- (  0.000000  -0.343844    -0.375345  -0.000000     0.015584   0.000000   )
-     freq (    6) =       7.184991 [THz] =     239.665506 [cm-1]
- ( -0.243135  -0.243135    -0.265407   0.265407    -0.011016   0.011016   )
- (  0.243135   0.243135    -0.265407   0.265407    -0.011016   0.011016   )
- (  0.000000  -0.451903    -0.142413   0.000000    -0.127080  -0.000000   )
- (  0.000000   0.451903    -0.142413  -0.000000    -0.127080   0.000000   )
-     freq (    7) =      11.022421 [THz] =     367.668383 [cm-1]
- (  0.075592   0.075592     0.230901  -0.230901    -0.345218   0.345218   )
- ( -0.075592  -0.075592     0.230901  -0.230901    -0.345218   0.345218   )
- ( -0.000000  -0.291602    -0.223282   0.000000     0.093296  -0.000000   )
- (  0.000000   0.291602    -0.223282   0.000000     0.093296   0.000000   )
-     freq (    8) =      11.022549 [THz] =     367.672659 [cm-1]
- (  0.206201   0.206201    -0.157898   0.157898    -0.065971   0.065971   )
- (  0.206201   0.206201     0.157898  -0.157898     0.065971  -0.065971   )
- ( -0.000000  -0.106900     0.326574   0.000000     0.488176  -0.000000   )
- (  0.000000  -0.106900    -0.326574   0.000000    -0.488176   0.000000   )
-     freq (    9) =      12.365697 [THz] =     412.475264 [cm-1]
- ( -0.246916  -0.246903     0.228013  -0.228025     0.186122  -0.186132   )
- (  0.246916   0.246903     0.228013  -0.228025     0.186122  -0.186132   )
- (  0.000003   0.125566    -0.434778   0.000012     0.000809  -0.000000   )
- ( -0.000003  -0.125566    -0.434778   0.000012     0.000809   0.000000   )
-     freq (   10) =      12.365700 [THz] =     412.475341 [cm-1]
- (  0.088800   0.088800     0.307427  -0.307427     0.000569  -0.000569   )
- (  0.088800   0.088800    -0.307427   0.307427    -0.000569   0.000569   )
- (  0.000000  -0.349187    -0.322449   0.000000     0.263252  -0.000000   )
- ( -0.000000  -0.349187     0.322449   0.000000    -0.263252   0.000000   )
-     freq (   11) =      13.081174 [THz] =     436.340990 [cm-1]
- (  0.217344   0.217344     0.148424  -0.148424     0.300066  -0.300066   )
- ( -0.217344  -0.217344     0.148424  -0.148424     0.300066  -0.300066   )
- ( -0.000000  -0.418292     0.044810  -0.000000    -0.066400   0.000000   )
- (  0.000000   0.418292     0.044810  -0.000000    -0.066400   0.000000   )
-     freq (   12) =      13.081239 [THz] =     436.343158 [cm-1]
- ( -0.295770  -0.295770    -0.031692   0.031692    -0.046957   0.046957   )
- ( -0.295770  -0.295770     0.031692  -0.031692     0.046957  -0.046957   )
- (  0.000000   0.307363    -0.209883   0.000000     0.424380  -0.000000   )
- ( -0.000000   0.307363     0.209883   0.000000    -0.424380   0.000000   )
+     freq (    1) =       2.795919 [THz] =      93.261814 [cm-1]
+ ( -0.001663  -0.001663    -0.206450   0.206450    -0.383740   0.383740   )
+ ( -0.001663  -0.001663     0.206450  -0.206450     0.383740  -0.383740   )
+ (  0.000000  -0.200207    -0.263559  -0.000000    -0.103407  -0.000000   )
+ (  0.000000  -0.200207     0.263559   0.000000     0.103407   0.000000   )
+     freq (    2) =       2.796069 [THz] =      93.266835 [cm-1]
+ (  0.141602   0.141602    -0.186360   0.186360     0.073111  -0.073111   )
+ ( -0.141602  -0.141602    -0.186360   0.186360     0.073111  -0.073111   )
+ ( -0.000000   0.002375    -0.292028   0.000000     0.542643   0.000000   )
+ ( -0.000000  -0.002375    -0.292028  -0.000000     0.542643   0.000000   )
+     freq (    3) =       4.400128 [THz] =     146.772481 [cm-1]
+ (  0.238548   0.238548    -0.132261   0.132261    -0.025980   0.025980   )
+ ( -0.238548  -0.238548    -0.132261   0.132261    -0.025980   0.025980   )
+ (  0.000000   0.141434    -0.391881   0.000000    -0.419856   0.000000   )
+ (  0.000000  -0.141434    -0.391881   0.000000    -0.419856   0.000000   )
+     freq (    4) =       4.400375 [THz] =     146.780716 [cm-1]
+ (  0.100015   0.100015     0.277113  -0.277113    -0.296836   0.296836   )
+ (  0.100015   0.100015    -0.277113   0.277113     0.296836  -0.296836   )
+ (  0.000000   0.337391     0.187102  -0.000000    -0.036726   0.000000   )
+ (  0.000000   0.337391    -0.187102   0.000000     0.036726   0.000000   )
+     freq (    5) =       7.185076 [THz] =     239.668321 [cm-1]
+ ( -0.319540  -0.319540     0.100661  -0.100661    -0.089863   0.089863   )
+ ( -0.319540  -0.319540    -0.100661   0.100661     0.089863  -0.089863   )
+ (  0.000000  -0.343874     0.375341   0.000000    -0.015581  -0.000000   )
+ (  0.000000  -0.343874    -0.375341  -0.000000     0.015581   0.000000   )
+     freq (    6) =       7.185315 [THz] =     239.676306 [cm-1]
+ ( -0.243157  -0.243157    -0.265393   0.265393    -0.011018   0.011018   )
+ (  0.243157   0.243157    -0.265393   0.265393    -0.011018   0.011018   )
+ (  0.000000  -0.451906    -0.142389  -0.000000    -0.127067  -0.000000   )
+ ( -0.000000   0.451906    -0.142389  -0.000000    -0.127067   0.000000   )
+     freq (    7) =      11.022621 [THz] =     367.675067 [cm-1]
+ (  0.206211   0.206211    -0.157936   0.157936    -0.065969   0.065969   )
+ (  0.206211   0.206211     0.157936  -0.157936     0.065969  -0.065969   )
+ ( -0.000000  -0.106871     0.326585   0.000000     0.488143  -0.000000   )
+ (  0.000000  -0.106871    -0.326585   0.000000    -0.488143   0.000000   )
+     freq (    8) =      11.022630 [THz] =     367.675355 [cm-1]
+ ( -0.075565  -0.075565    -0.230925   0.230925     0.345204  -0.345204   )
+ (  0.075565   0.075565    -0.230925   0.230925     0.345204  -0.345204   )
+ (  0.000000   0.291592     0.223305  -0.000000    -0.093298   0.000000   )
+ ( -0.000000  -0.291592     0.223305  -0.000000    -0.093298   0.000000   )
+     freq (    9) =      12.365706 [THz] =     412.475568 [cm-1]
+ ( -0.246920  -0.246920     0.228011  -0.228011     0.186157  -0.186157   )
+ (  0.246920   0.246920     0.228011  -0.228011     0.186157  -0.186157   )
+ ( -0.000000   0.125588    -0.434742  -0.000000     0.000806   0.000000   )
+ (  0.000000  -0.125588    -0.434742  -0.000000     0.000806   0.000000   )
+     freq (   10) =      12.365807 [THz] =     412.478923 [cm-1]
+ (  0.088783   0.088783     0.307416  -0.307416     0.000557  -0.000557   )
+ (  0.088783   0.088783    -0.307416   0.307416    -0.000557   0.000557   )
+ ( -0.000000  -0.349176    -0.322425  -0.000000     0.263333   0.000000   )
+ (  0.000000  -0.349176     0.322425  -0.000000    -0.263333   0.000000   )
+     freq (   11) =      13.081375 [THz] =     436.347691 [cm-1]
+ (  0.217344   0.217344     0.148419  -0.148419     0.300063  -0.300063   )
+ ( -0.217344  -0.217344     0.148419  -0.148419     0.300063  -0.300063   )
+ (  0.000000  -0.418299     0.044808   0.000000    -0.066400  -0.000000   )
+ ( -0.000000   0.418299     0.044808   0.000000    -0.066400   0.000000   )
+     freq (   12) =      13.081402 [THz] =     436.348595 [cm-1]
+ ( -0.295776  -0.295776    -0.031718   0.031718    -0.046958   0.046958   )
+ ( -0.295776  -0.295776     0.031718  -0.031718     0.046958  -0.046958   )
+ ( -0.000000   0.307393    -0.209840  -0.000000     0.424368   0.000000   )
+ (  0.000000   0.307393     0.209840   0.000000    -0.424368   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2250      0.3582      0.0000
  **************************************************************************
-     freq (    1) =       2.641981 [THz] =      88.127004 [cm-1]
- ( -0.006194  -0.007252    -0.228361   0.195039    -0.402652   0.343897   )
- ( -0.006194  -0.007252     0.228361  -0.195039     0.402652  -0.343897   )
- (  0.000000  -0.194696    -0.281301  -0.000000    -0.110860  -0.000000   )
- (  0.000000  -0.194696     0.281301   0.000000     0.110860   0.000000   )
-     freq (    2) =       2.642159 [THz] =      88.132923 [cm-1]
- (  0.126454   0.148059    -0.213914   0.182700     0.084297  -0.071996   )
- ( -0.126454  -0.148059    -0.213914   0.182700     0.084297  -0.071996   )
- ( -0.000000   0.009541    -0.300341   0.000000     0.529494   0.000000   )
- ( -0.000000  -0.009541    -0.300341  -0.000000     0.529494   0.000000   )
-     freq (    3) =       4.489813 [THz] =     149.764032 [cm-1]
- ( -0.110145  -0.128963    -0.281341   0.240288     0.324826  -0.277428   )
- ( -0.110145  -0.128963     0.281341  -0.240288    -0.324826   0.277428   )
- (  0.000000  -0.341225    -0.183587  -0.000000     0.041586   0.000000   )
- (  0.000000  -0.341225     0.183587   0.000000    -0.041586   0.000000   )
-     freq (    4) =       4.490040 [THz] =     149.771611 [cm-1]
- (  0.221602   0.259462    -0.139587   0.119218    -0.031625   0.027010   )
- ( -0.221602  -0.259462    -0.139587   0.119218    -0.031625   0.027010   )
- ( -0.000000   0.169601    -0.369967  -0.000000    -0.427206  -0.000000   )
- ( -0.000000  -0.169601    -0.369967  -0.000000    -0.427206   0.000000   )
-     freq (    5) =       6.927851 [THz] =     231.088222 [cm-1]
- ( -0.289954  -0.339492     0.133950  -0.114404    -0.112797   0.096338   )
- ( -0.289954  -0.339492    -0.133950   0.114404     0.112797  -0.096338   )
- (  0.000000  -0.348183     0.354997  -0.000000    -0.019552  -0.000000   )
- ( -0.000000  -0.348183    -0.354997   0.000000     0.019552   0.000000   )
-     freq (    6) =       6.927925 [THz] =     231.090719 [cm-1]
- ( -0.226126  -0.264759    -0.269940   0.230551    -0.014864   0.012695   )
- (  0.226126   0.264759    -0.269940   0.230551    -0.014864   0.012695   )
- ( -0.000000  -0.446463    -0.176152   0.000000    -0.148350  -0.000000   )
- (  0.000000   0.446463    -0.176152   0.000000    -0.148350   0.000000   )
-     freq (    7) =      11.130500 [THz] =     371.273501 [cm-1]
- (  0.085042   0.099571     0.239315  -0.204394    -0.378182   0.322998   )
- ( -0.085042  -0.099571     0.239315  -0.204394    -0.378182   0.322998   )
- ( -0.000000  -0.276208    -0.223301   0.000000     0.101497  -0.000000   )
- (  0.000000   0.276208    -0.223301   0.000000     0.101497   0.000000   )
-     freq (    8) =      11.130629 [THz] =     371.277807 [cm-1]
- (  0.179390   0.210039    -0.169813   0.145034    -0.077180   0.065918   )
- (  0.179390   0.210039     0.169813  -0.145034     0.077180  -0.065918   )
- ( -0.000000  -0.130944     0.314751  -0.000000     0.497308  -0.000000   )
- (  0.000000  -0.130944    -0.314751   0.000000    -0.497308   0.000000   )
-     freq (    9) =      12.430384 [THz] =     414.632991 [cm-1]
- (  0.099503   0.116502     0.332914  -0.284335     0.002105  -0.001797   )
- (  0.099502   0.116503    -0.332914   0.284336    -0.002104   0.001798   )
- ( -0.000000  -0.335670    -0.339496  -0.000000     0.238555   0.000000   )
- (  0.000000  -0.335670     0.339496  -0.000000    -0.238555   0.000000   )
-     freq (   10) =      12.430385 [THz] =     414.633002 [cm-1]
- (  0.217983   0.255255    -0.258179   0.220479    -0.181387   0.154900   )
- ( -0.217983  -0.255256    -0.258179   0.220480    -0.181387   0.154900   )
- (  0.000009  -0.153199     0.437821   0.000026    -0.002771  -0.000000   )
- ( -0.000009   0.153199     0.437821   0.000026    -0.002771   0.000000   )
-     freq (   11) =      13.057960 [THz] =     435.566652 [cm-1]
- (  0.199763   0.233893     0.164548  -0.140537     0.323824  -0.276572   )
- ( -0.199763  -0.233893     0.164548  -0.140537     0.323824  -0.276572   )
- ( -0.000000  -0.414795     0.018411   0.000000    -0.069384   0.000000   )
- (  0.000000   0.414795     0.018411   0.000000    -0.069384   0.000000   )
-     freq (   12) =      13.058019 [THz] =     435.568637 [cm-1]
- ( -0.269381  -0.315405    -0.014009   0.011965    -0.052765   0.045066   )
- ( -0.269381  -0.315405     0.014009  -0.011965     0.052765  -0.045066   )
- (  0.000000   0.307582    -0.216373   0.000000     0.425881  -0.000000   )
- ( -0.000000   0.307582     0.216373   0.000000    -0.425881   0.000000   )
+     freq (    1) =       2.642844 [THz] =      88.155803 [cm-1]
+ (  0.006196   0.007255     0.228405  -0.195077     0.402596  -0.343850   )
+ (  0.006196   0.007255    -0.228405   0.195077    -0.402596   0.343850   )
+ ( -0.000000   0.194723     0.281356   0.000000     0.110860  -0.000000   )
+ ( -0.000000   0.194723    -0.281356  -0.000000    -0.110860   0.000000   )
+     freq (    2) =       2.643067 [THz] =      88.163217 [cm-1]
+ ( -0.126491  -0.148102     0.213939  -0.182721    -0.084290   0.071991   )
+ (  0.126491   0.148102     0.213939  -0.182721    -0.084290   0.071991   )
+ (  0.000000  -0.009564     0.300428   0.000000    -0.529408   0.000000   )
+ ( -0.000000   0.009564     0.300428   0.000000    -0.529408   0.000000   )
+     freq (    3) =       4.490104 [THz] =     149.773754 [cm-1]
+ (  0.221549   0.259400    -0.139563   0.119198    -0.031648   0.027030   )
+ ( -0.221549  -0.259400    -0.139563   0.119198    -0.031648   0.027030   )
+ ( -0.000000   0.169552    -0.369941  -0.000000    -0.427323  -0.000000   )
+ (  0.000000  -0.169552    -0.369941  -0.000000    -0.427323   0.000000   )
+     freq (    4) =       4.490298 [THz] =     149.780224 [cm-1]
+ (  0.110123   0.128937     0.281315  -0.240265    -0.324895   0.277486   )
+ (  0.110123   0.128937    -0.281315   0.240265     0.324895  -0.277486   )
+ ( -0.000000   0.341163     0.183587   0.000000    -0.041606  -0.000000   )
+ ( -0.000000   0.341163    -0.183587  -0.000000     0.041606   0.000000   )
+     freq (    5) =       6.928012 [THz] =     231.093606 [cm-1]
+ (  0.289958   0.339498    -0.133897   0.114358     0.112794  -0.096335   )
+ (  0.289958   0.339498     0.133897  -0.114358    -0.112794   0.096335   )
+ (  0.000000   0.348222    -0.354986   0.000000     0.019552  -0.000000   )
+ (  0.000000   0.348222     0.354986  -0.000000    -0.019552   0.000000   )
+     freq (    6) =       6.928223 [THz] =     231.100639 [cm-1]
+ (  0.226156   0.264795     0.269919  -0.230532     0.014867  -0.012698   )
+ ( -0.226156  -0.264795     0.269919  -0.230532     0.014867  -0.012698   )
+ (  0.000000   0.446476     0.176115  -0.000000     0.148313  -0.000000   )
+ ( -0.000000  -0.446476     0.176115  -0.000000     0.148313   0.000000   )
+     freq (    7) =      11.130711 [THz] =     371.280553 [cm-1]
+ ( -0.085020  -0.099545    -0.239342   0.204417     0.378169  -0.322987   )
+ (  0.085020   0.099545    -0.239342   0.204417     0.378169  -0.322987   )
+ ( -0.000000   0.276196     0.223323   0.000000    -0.101502  -0.000000   )
+ (  0.000000  -0.276196     0.223323   0.000000    -0.101502   0.000000   )
+     freq (    8) =      11.130713 [THz] =     371.280631 [cm-1]
+ ( -0.179395  -0.210044     0.169854  -0.145069     0.077179  -0.065917   )
+ ( -0.179395  -0.210044    -0.169854   0.145069    -0.077179   0.065917   )
+ ( -0.000000   0.130918    -0.314767   0.000000    -0.497276  -0.000000   )
+ ( -0.000000   0.130918     0.314767  -0.000000     0.497276   0.000000   )
+     freq (    9) =      12.430381 [THz] =     414.632872 [cm-1]
+ ( -0.217999  -0.255244     0.258166  -0.220495     0.181422  -0.154949   )
+ (  0.217999   0.255244     0.258166  -0.220495     0.181422  -0.154949   )
+ (  0.000000   0.153201    -0.437787   0.000000     0.002762   0.000000   )
+ ( -0.000000  -0.153201    -0.437787   0.000000     0.002762   0.000000   )
+     freq (   10) =      12.430469 [THz] =     414.635815 [cm-1]
+ ( -0.099476  -0.116471    -0.332905   0.284327    -0.002086   0.001782   )
+ ( -0.099476  -0.116471     0.332905  -0.284327     0.002086  -0.001782   )
+ (  0.000000   0.335649     0.339483  -0.000000    -0.238654  -0.000000   )
+ (  0.000000   0.335649    -0.339483   0.000000     0.238654   0.000000   )
+     freq (   11) =      13.058152 [THz] =     435.573057 [cm-1]
+ (  0.199773   0.233904     0.164532  -0.140523     0.323814  -0.276563   )
+ ( -0.199773  -0.233904     0.164532  -0.140523     0.323814  -0.276563   )
+ (  0.000000  -0.414808     0.018430   0.000000    -0.069389   0.000000   )
+ ( -0.000000   0.414808     0.018430   0.000000    -0.069389   0.000000   )
+     freq (   12) =      13.058172 [THz] =     435.573717 [cm-1]
+ ( -0.269392  -0.315418    -0.014050   0.012000    -0.052772   0.045071   )
+ ( -0.269392  -0.315418     0.014050  -0.012000     0.052772  -0.045071   )
+ ( -0.000000   0.307624    -0.216314  -0.000000     0.425861  -0.000000   )
+ ( -0.000000   0.307624     0.216314   0.000000    -0.425861   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2000      0.3582      0.0000
  **************************************************************************
-     freq (    1) =       2.490248 [THz] =      83.065733 [cm-1]
- (  0.010142   0.013959     0.247754  -0.180003     0.419834  -0.305027   )
- (  0.010142   0.013959    -0.247754   0.180003    -0.419834   0.305027   )
- ( -0.000000   0.187177     0.296155   0.000000     0.117791   0.000000   )
- ( -0.000000   0.187177    -0.296155  -0.000000    -0.117791   0.000000   )
-     freq (    2) =       2.490445 [THz] =      83.072287 [cm-1]
- ( -0.110029  -0.151441     0.239605  -0.174084    -0.095293   0.069234   )
- (  0.110029   0.151441     0.239605  -0.174083    -0.095293   0.069235   )
- (  0.000000  -0.017259     0.306265   0.000000    -0.518915  -0.000000   )
- (  0.000000   0.017259     0.306265   0.000000    -0.518915   0.000000   )
-     freq (    3) =       4.559940 [THz] =     152.103221 [cm-1]
- ( -0.120398  -0.165714    -0.278566   0.202390     0.345312  -0.250883   )
- ( -0.120398  -0.165714     0.278566  -0.202390    -0.345312   0.250883   )
- (  0.000000  -0.353085    -0.174837  -0.000000     0.045415   0.000000   )
- (  0.000000  -0.353085     0.174837   0.000000    -0.045415   0.000000   )
-     freq (    4) =       4.560162 [THz] =     152.110639 [cm-1]
- (  0.207536   0.285648    -0.141429   0.102754    -0.036745   0.026697   )
- ( -0.207536  -0.285648    -0.141429   0.102754    -0.036745   0.026697   )
- ( -0.000000   0.204842    -0.344302  -0.000000    -0.426856  -0.000000   )
- ( -0.000000  -0.204842    -0.344302  -0.000000    -0.426856   0.000000   )
-     freq (    5) =       6.654652 [THz] =     221.975306 [cm-1]
- ( -0.254792  -0.350691     0.172728  -0.125494    -0.143428   0.104206   )
- ( -0.254792  -0.350691    -0.172728   0.125494     0.143428  -0.104206   )
- ( -0.000000  -0.343264     0.341587  -0.000000    -0.023890  -0.000000   )
- ( -0.000000  -0.343264    -0.341587   0.000000     0.023890   0.000000   )
-     freq (    6) =       6.654747 [THz] =     221.978463 [cm-1]
- ( -0.201762  -0.277701    -0.276349   0.200780    -0.019324   0.014040   )
- (  0.201762   0.277701    -0.276349   0.200780    -0.019324   0.014040   )
- ( -0.000000  -0.433477    -0.213503   0.000000    -0.177304  -0.000000   )
- (  0.000000   0.433477    -0.213503   0.000000    -0.177304   0.000000   )
-     freq (    7) =      11.254442 [THz] =     375.407761 [cm-1]
- (  0.090398   0.124421     0.239376  -0.173917    -0.412182   0.299468   )
- ( -0.090397  -0.124421     0.239376  -0.173917    -0.412182   0.299468   )
- ( -0.000000  -0.264217    -0.217911   0.000000     0.109220  -0.000000   )
- (  0.000000   0.264217    -0.217911   0.000000     0.109220   0.000000   )
-     freq (    8) =      11.254574 [THz] =     375.412165 [cm-1]
- (  0.155311   0.213767    -0.176307   0.128095    -0.088361   0.064198   )
- (  0.155311   0.213767     0.176307  -0.128095     0.088361  -0.064198   )
- ( -0.000000  -0.153797     0.295915  -0.000000     0.509452  -0.000000   )
- (  0.000000  -0.153797    -0.295915   0.000000    -0.509452   0.000000   )
-     freq (    9) =      12.513037 [THz] =     417.389973 [cm-1]
- (  0.109846   0.151190     0.356509  -0.259019     0.006439  -0.004678   )
- (  0.109846   0.151190    -0.356509   0.259019    -0.006439   0.004678   )
- ( -0.000000  -0.329210    -0.351136   0.000000     0.197857   0.000000   )
- ( -0.000000  -0.329210     0.351136  -0.000000    -0.197857   0.000000   )
-     freq (   10) =      12.513042 [THz] =     417.390160 [cm-1]
- (  0.193503   0.266335    -0.284082   0.206397    -0.160048   0.116281   )
- ( -0.193503  -0.266335    -0.284082   0.206397    -0.160048   0.116281   )
- (  0.000000  -0.186875     0.440678   0.000001    -0.007962  -0.000000   )
- ( -0.000000   0.186875     0.440678   0.000001    -0.007962   0.000000   )
-     freq (   11) =      13.030200 [THz] =     434.640703 [cm-1]
- (  0.176763   0.243293     0.188332  -0.136832     0.347765  -0.252666   )
- ( -0.176763  -0.243293     0.188332  -0.136832     0.347765  -0.252666   )
- ( -0.000000  -0.406334    -0.019789   0.000000    -0.071358   0.000000   )
- (  0.000000   0.406334    -0.019789   0.000000    -0.071358   0.000000   )
-     freq (   12) =      13.030254 [THz] =     434.642486 [cm-1]
- ( -0.238832  -0.328723     0.015996  -0.011622    -0.057736   0.041947   )
- ( -0.238831  -0.328723    -0.015996   0.011622     0.057736  -0.041947   )
- (  0.000000   0.300720    -0.232767   0.000000     0.429888  -0.000000   )
- ( -0.000000   0.300720     0.232767  -0.000000    -0.429888   0.000000   )
+     freq (    1) =       2.491431 [THz] =      83.105202 [cm-1]
+ (  0.010147   0.013967     0.247802  -0.180039     0.419770  -0.304981   )
+ (  0.010147   0.013967    -0.247802   0.180039    -0.419770   0.304981   )
+ ( -0.000000   0.187209     0.296209   0.000000     0.117793  -0.000000   )
+ ( -0.000000   0.187209    -0.296209  -0.000000    -0.117793   0.000000   )
+     freq (    2) =       2.491715 [THz] =      83.114671 [cm-1]
+ ( -0.110063  -0.151488     0.239630  -0.174101    -0.095288   0.069231   )
+ (  0.110063   0.151488     0.239630  -0.174101    -0.095288   0.069231   )
+ (  0.000000  -0.017287     0.306349   0.000000    -0.518828   0.000000   )
+ ( -0.000000   0.017287     0.306349   0.000000    -0.518828   0.000000   )
+     freq (    3) =       4.560244 [THz] =     152.113355 [cm-1]
+ (  0.207479   0.285570    -0.141418   0.102746    -0.036775   0.026719   )
+ ( -0.207479  -0.285570    -0.141418   0.102746    -0.036775   0.026719   )
+ ( -0.000000   0.204770    -0.344289  -0.000000    -0.426983   0.000000   )
+ (  0.000000  -0.204770    -0.344289  -0.000000    -0.426983   0.000000   )
+     freq (    4) =       4.560397 [THz] =     152.118460 [cm-1]
+ ( -0.120369  -0.165674    -0.278544   0.202374     0.345394  -0.250943   )
+ ( -0.120369  -0.165674     0.278544  -0.202374    -0.345394   0.250943   )
+ (  0.000000  -0.353010    -0.174845  -0.000000     0.045442  -0.000000   )
+ (  0.000000  -0.353010     0.174845   0.000000    -0.045442   0.000000   )
+     freq (    5) =       6.654810 [THz] =     221.980583 [cm-1]
+ ( -0.254804  -0.350708     0.172663  -0.125447    -0.143411   0.104194   )
+ ( -0.254804  -0.350708    -0.172663   0.125447     0.143411  -0.104194   )
+ ( -0.000000  -0.343317     0.341568  -0.000000    -0.023892  -0.000000   )
+ ( -0.000000  -0.343317    -0.341568   0.000000     0.023892   0.000000   )
+     freq (    6) =       6.655001 [THz] =     221.986939 [cm-1]
+ ( -0.201802  -0.277757    -0.276317   0.200756    -0.019327   0.014042   )
+ (  0.201802   0.277757    -0.276317   0.200756    -0.019327   0.014042   )
+ ( -0.000000  -0.433505    -0.213448   0.000000    -0.177244  -0.000000   )
+ (  0.000000   0.433505    -0.213448   0.000000    -0.177244   0.000000   )
+     freq (    7) =      11.254657 [THz] =     375.414942 [cm-1]
+ (  0.090381   0.124398     0.239403  -0.173937    -0.412171   0.299460   )
+ ( -0.090381  -0.124398     0.239403  -0.173937    -0.412171   0.299460   )
+ (  0.000000  -0.264203    -0.217930   0.000000     0.109227  -0.000000   )
+ ( -0.000000   0.264203    -0.217930   0.000000     0.109227   0.000000   )
+     freq (    8) =      11.254674 [THz] =     375.415509 [cm-1]
+ (  0.155311   0.213767    -0.176349   0.128125    -0.088363   0.064200   )
+ (  0.155311   0.213767     0.176349  -0.128125     0.088363  -0.064200   )
+ (  0.000000  -0.153775     0.295935  -0.000000     0.509424  -0.000000   )
+ (  0.000000  -0.153775    -0.295935   0.000000    -0.509424   0.000000   )
+     freq (    9) =      12.513032 [THz] =     417.389806 [cm-1]
+ ( -0.193492  -0.266319     0.284099  -0.206410     0.160116  -0.116331   )
+ (  0.193492   0.266319     0.284099  -0.206410     0.160116  -0.116331   )
+ ( -0.000000   0.186847    -0.440650   0.000000     0.007945   0.000000   )
+ (  0.000000  -0.186847    -0.440650   0.000000     0.007945   0.000000   )
+     freq (   10) =      12.513106 [THz] =     417.392277 [cm-1]
+ (  0.109806   0.151136     0.356506  -0.259017     0.006414  -0.004660   )
+ (  0.109806   0.151136    -0.356506   0.259017    -0.006414   0.004660   )
+ ( -0.000000  -0.329171    -0.351143   0.000000     0.197982   0.000000   )
+ ( -0.000000  -0.329171     0.351143  -0.000000    -0.197982   0.000000   )
+     freq (   11) =      13.030379 [THz] =     434.646673 [cm-1]
+ (  0.176784   0.243322     0.188296  -0.136805     0.347745  -0.252651   )
+ ( -0.176784  -0.243322     0.188296  -0.136805     0.347745  -0.252651   )
+ (  0.000000  -0.406360    -0.019740   0.000000    -0.071368   0.000000   )
+ ( -0.000000   0.406360    -0.019740   0.000000    -0.071368   0.000000   )
+     freq (   12) =      13.030390 [THz] =     434.647036 [cm-1]
+ ( -0.238851  -0.328750     0.015931  -0.011575    -0.057747   0.041956   )
+ ( -0.238851  -0.328750    -0.015931   0.011575     0.057747  -0.041956   )
+ (  0.000000   0.300782    -0.232685   0.000000     0.429859  -0.000000   )
+ (  0.000000   0.300782     0.232685  -0.000000    -0.429859   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1750      0.3582      0.0000
  **************************************************************************
-     freq (    1) =       2.344989 [THz] =      78.220414 [cm-1]
- (  0.013220   0.021574     0.264671  -0.162190     0.435417  -0.266824   )
- (  0.013220   0.021574    -0.264671   0.162190    -0.435417   0.266824   )
- ( -0.000000   0.178107     0.308381   0.000000     0.124094   0.000000   )
- ( -0.000000   0.178107    -0.308381  -0.000000    -0.124094   0.000000   )
-     freq (    2) =       2.345187 [THz] =      78.227013 [cm-1]
- ( -0.093068  -0.151874     0.262949  -0.161135    -0.105806   0.064838   )
- (  0.093068   0.151874     0.262949  -0.161135    -0.105805   0.064838   )
- (  0.000000  -0.025308     0.310436   0.000000    -0.510643  -0.000000   )
- ( -0.000000   0.025308     0.310436   0.000000    -0.510643   0.000000   )
-     freq (    3) =       4.598952 [THz] =     153.404534 [cm-1]
- ( -0.130326  -0.212672    -0.265378   0.162624     0.354799  -0.217421   )
- ( -0.130326  -0.212672     0.265378  -0.162624    -0.354799   0.217421   )
- (  0.000000  -0.374807    -0.158090  -0.000000     0.047816   0.000000   )
- (  0.000000  -0.374807     0.158090   0.000000    -0.047816   0.000000   )
-     freq (    4) =       4.599154 [THz] =     153.411267 [cm-1]
- (  0.195837   0.319577    -0.134772   0.082588    -0.040772   0.024985   )
- ( -0.195837  -0.319577    -0.134772   0.082588    -0.040772   0.024985   )
- ( -0.000000   0.249442    -0.311213  -0.000000    -0.416140  -0.000000   )
- ( -0.000000  -0.249442    -0.311213  -0.000000    -0.416140   0.000000   )
-     freq (    5) =       6.380709 [THz] =     212.837551 [cm-1]
- ( -0.214010  -0.349232     0.217661  -0.133383    -0.185062   0.113406   )
- ( -0.214010  -0.349232    -0.217661   0.133383     0.185062  -0.113406   )
- ( -0.000000  -0.325852     0.336042  -0.000000    -0.029271  -0.000000   )
- ( -0.000000  -0.325852    -0.336042   0.000000     0.029271   0.000000   )
-     freq (    6) =       6.380839 [THz] =     212.841884 [cm-1]
- ( -0.170251  -0.277824    -0.286524   0.175582    -0.024955   0.015293   )
- (  0.170251   0.277824    -0.286524   0.175582    -0.024955   0.015293   )
- ( -0.000000  -0.409583    -0.255282   0.000000    -0.217071  -0.000000   )
- (  0.000000   0.409583    -0.255282   0.000000    -0.217071   0.000000   )
-     freq (    7) =      11.391488 [THz] =     379.979152 [cm-1]
- (  0.091142   0.148729     0.230487  -0.141242    -0.446835   0.273821   )
- ( -0.091142  -0.148729     0.230487  -0.141242    -0.446835   0.273821   )
- ( -0.000000  -0.255629    -0.207265   0.000000     0.116428  -0.000000   )
- (  0.000000   0.255629    -0.207265   0.000000     0.116428   0.000000   )
-     freq (    8) =      11.391626 [THz] =     379.983729 [cm-1]
- (  0.133575   0.217974    -0.176733   0.108302    -0.099272   0.060834   )
- (  0.133575   0.217974     0.176733  -0.108302     0.099272  -0.060834   )
- ( -0.000000  -0.174443     0.270350  -0.000000     0.524028  -0.000000   )
- (  0.000000  -0.174443    -0.270350   0.000000    -0.524028   0.000000   )
-     freq (    9) =      12.609403 [THz] =     420.604418 [cm-1]
- (  0.123741   0.201928     0.373472  -0.228864     0.015812  -0.009690   )
- (  0.123741   0.201928    -0.373472   0.228864    -0.015812   0.009690   )
- ( -0.000000  -0.337458    -0.348092   0.000000     0.129089   0.000000   )
- ( -0.000000  -0.337458     0.348092  -0.000000    -0.129089   0.000000   )
-     freq (   10) =      12.609415 [THz] =     420.604816 [cm-1]
- ( -0.176324  -0.287735     0.296793  -0.181875     0.110042  -0.067434   )
- (  0.176324   0.287735     0.296793  -0.181875     0.110042  -0.067434   )
- ( -0.000000   0.236832    -0.438022  -0.000000     0.018547   0.000000   )
- (  0.000000  -0.236832    -0.438022  -0.000000     0.018547   0.000000   )
-     freq (   11) =      13.003406 [THz] =     433.746920 [cm-1]
- ( -0.145279  -0.237074    -0.229968   0.140925    -0.371816   0.227849   )
- (  0.145279   0.237074    -0.229968   0.140925    -0.371816   0.227849   )
- (  0.000000   0.384636     0.082369  -0.000000     0.071082  -0.000000   )
- ( -0.000000  -0.384636     0.082369  -0.000000     0.071082   0.000000   )
-     freq (   12) =      13.003452 [THz] =     433.748455 [cm-1]
- (  0.200969   0.327952    -0.070209   0.043024     0.060614  -0.037145   )
- (  0.200969   0.327952     0.070209  -0.043024    -0.060614   0.037145   )
- ( -0.000000  -0.278045     0.269681  -0.000000    -0.436105   0.000000   )
- (  0.000000  -0.278045    -0.269681   0.000000     0.436105   0.000000   )
+     freq (    1) =       2.346318 [THz] =      78.264747 [cm-1]
+ (  0.013226   0.021584     0.264720  -0.162221     0.435349  -0.266782   )
+ (  0.013226   0.021584    -0.264720   0.162221    -0.435349   0.266782   )
+ ( -0.000000   0.178137     0.308435   0.000000     0.124095  -0.000000   )
+ ( -0.000000   0.178137    -0.308435  -0.000000    -0.124095   0.000000   )
+     freq (    2) =       2.346645 [THz] =      78.275645 [cm-1]
+ (  0.093097   0.151921    -0.262974   0.161150     0.105801  -0.064835   )
+ ( -0.093097  -0.151921    -0.262974   0.161150     0.105801  -0.064835   )
+ ( -0.000000   0.025338    -0.310514  -0.000000     0.510558  -0.000000   )
+ (  0.000000  -0.025338    -0.310514  -0.000000     0.510558   0.000000   )
+     freq (    3) =       4.599313 [THz] =     153.416583 [cm-1]
+ (  0.195782   0.319487    -0.134777   0.082591    -0.040806   0.025006   )
+ ( -0.195782  -0.319487    -0.134777   0.082591    -0.040806   0.025006   )
+ ( -0.000000   0.249350    -0.311221  -0.000000    -0.416277   0.000000   )
+ (  0.000000  -0.249350    -0.311221  -0.000000    -0.416277   0.000000   )
+     freq (    4) =       4.599436 [THz] =     153.420663 [cm-1]
+ ( -0.130295  -0.212622    -0.265366   0.162616     0.354891  -0.217478   )
+ ( -0.130295  -0.212622     0.265366  -0.162616    -0.354891   0.217478   )
+ (  0.000000  -0.374728    -0.158105  -0.000000     0.047845  -0.000000   )
+ (  0.000000  -0.374728     0.158105   0.000000    -0.047845   0.000000   )
+     freq (    5) =       6.380855 [THz] =     212.842423 [cm-1]
+ ( -0.214028  -0.349262     0.217587  -0.133338    -0.185040   0.113393   )
+ ( -0.214028  -0.349262    -0.217587   0.133338     0.185040  -0.113393   )
+ ( -0.000000  -0.325920     0.336015  -0.000000    -0.029276  -0.000000   )
+ ( -0.000000  -0.325920    -0.336015   0.000000     0.029276   0.000000   )
+     freq (    6) =       6.381035 [THz] =     212.848419 [cm-1]
+ ( -0.170300  -0.277904    -0.286480   0.175555    -0.024959   0.015295   )
+ (  0.170300   0.277904    -0.286480   0.175555    -0.024959   0.015295   )
+ ( -0.000000  -0.409632    -0.255213   0.000000    -0.216997  -0.000000   )
+ (  0.000000   0.409632    -0.255213   0.000000    -0.216997   0.000000   )
+     freq (    7) =      11.391706 [THz] =     379.986412 [cm-1]
+ (  0.091129   0.148709     0.230514  -0.141259    -0.446826   0.273816   )
+ ( -0.091129  -0.148709     0.230514  -0.141259    -0.446826   0.273816   )
+ (  0.000000  -0.255615    -0.207280   0.000000     0.116437   0.000000   )
+ ( -0.000000   0.255615    -0.207280   0.000000     0.116437   0.000000   )
+     freq (    8) =      11.391741 [THz] =     379.987583 [cm-1]
+ (  0.133572   0.217970    -0.176775   0.108328    -0.099276   0.060836   )
+ (  0.133572   0.217970     0.176775  -0.108328     0.099276  -0.060836   )
+ (  0.000000  -0.174423     0.270372  -0.000000     0.524005   0.000000   )
+ (  0.000000  -0.174423    -0.270372   0.000000    -0.524005   0.000000   )
+     freq (    9) =      12.609417 [THz] =     420.604869 [cm-1]
+ (  0.176298   0.287693    -0.296845   0.181907    -0.110154   0.067503   )
+ ( -0.176298  -0.287693    -0.296845   0.181907    -0.110154   0.067503   )
+ (  0.000000  -0.236761     0.438013  -0.000000    -0.018523  -0.000000   )
+ ( -0.000000   0.236761     0.438013  -0.000000    -0.018523   0.000000   )
+     freq (   10) =      12.609476 [THz] =     420.606853 [cm-1]
+ ( -0.123689  -0.201842    -0.373488   0.228874    -0.015780   0.009670   )
+ ( -0.123689  -0.201842     0.373488  -0.228874     0.015780  -0.009670   )
+ (  0.000000   0.337396     0.348136  -0.000000    -0.129257  -0.000000   )
+ (  0.000000   0.337396    -0.348136   0.000000     0.129257   0.000000   )
+     freq (   11) =      13.003564 [THz] =     433.752196 [cm-1]
+ (  0.201003   0.328008    -0.070105   0.042960     0.060632  -0.037156   )
+ (  0.201003   0.328008     0.070105  -0.042960    -0.060632   0.037156   )
+ ( -0.000000  -0.278140     0.269564  -0.000000    -0.436079   0.000000   )
+ ( -0.000000  -0.278140    -0.269564   0.000000     0.436079   0.000000   )
+     freq (   12) =      13.003564 [THz] =     433.752207 [cm-1]
+ ( -0.145318  -0.237137    -0.229898   0.140882    -0.371790   0.227833   )
+ (  0.145318   0.237137    -0.229898   0.140882    -0.371790   0.227833   )
+ ( -0.000000   0.384694     0.082268  -0.000000     0.071098  -0.000000   )
+ (  0.000000  -0.384694     0.082268  -0.000000     0.071098   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1500      0.3582      0.0000
  **************************************************************************
-     freq (    1) =       2.212726 [THz] =      73.808589 [cm-1]
- ( -0.015066  -0.029569    -0.279049   0.142182    -0.449688   0.229127   )
- ( -0.015066  -0.029569     0.279049  -0.142182     0.449688  -0.229127   )
- (  0.000000  -0.167413    -0.318199  -0.000000    -0.129686  -0.000000   )
- (  0.000000  -0.167413     0.318199   0.000000     0.129686   0.000000   )
-     freq (    2) =       2.212910 [THz] =      73.814731 [cm-1]
- (  0.076011   0.149179    -0.283527   0.144464     0.115549  -0.058875   )
- ( -0.076011  -0.149179    -0.283527   0.144464     0.115549  -0.058875   )
- ( -0.000000   0.033193    -0.313205  -0.000000     0.504671   0.000000   )
- (  0.000000  -0.033193    -0.313205  -0.000000     0.504671   0.000000   )
-     freq (    3) =       4.591654 [THz] =     153.161093 [cm-1]
- (  0.137914   0.270672     0.237130  -0.120823    -0.347453   0.177036   )
- (  0.137914   0.270672    -0.237130   0.120823     0.347453  -0.177036   )
- ( -0.000000   0.406822     0.130425   0.000000    -0.048040  -0.000000   )
- ( -0.000000   0.406822    -0.130425  -0.000000     0.048040   0.000000   )
-     freq (    4) =       4.591820 [THz] =     153.166616 [cm-1]
- (  0.184696   0.362487    -0.116183   0.059198    -0.042806   0.021811   )
- ( -0.184696  -0.362487    -0.116183   0.059198    -0.042806   0.021811   )
- ( -0.000000   0.303800    -0.266102  -0.000000    -0.389968  -0.000000   )
- ( -0.000000  -0.303800    -0.266102  -0.000000    -0.389968   0.000000   )
-     freq (    5) =       6.128388 [THz] =     204.421036 [cm-1]
- (  0.167819   0.329363    -0.267939   0.136522     0.239959  -0.122265   )
- (  0.167819   0.329363     0.267939  -0.136522    -0.239959   0.122265   )
- (  0.000000   0.291440    -0.337853   0.000000     0.036278   0.000000   )
- (  0.000000   0.291440     0.337853  -0.000000    -0.036278   0.000000   )
-     freq (    6) =       6.128571 [THz] =     204.427128 [cm-1]
- (  0.132302   0.259657     0.301032  -0.153384     0.032322  -0.016469   )
- ( -0.132302  -0.259657     0.301032  -0.153384     0.032322  -0.016469   )
- (  0.000000   0.369640     0.300719  -0.000000     0.269344   0.000000   )
- ( -0.000000  -0.369640     0.300719  -0.000000     0.269344   0.000000   )
-     freq (    7) =      11.536391 [THz] =     384.812592 [cm-1]
- ( -0.086914  -0.170578    -0.213111   0.108585     0.481168  -0.245168   )
- (  0.086914   0.170578    -0.213111   0.108585     0.481168  -0.245168   )
- (  0.000000   0.249679     0.192423  -0.000000    -0.123068   0.000000   )
- ( -0.000000  -0.249679     0.192423  -0.000000    -0.123068   0.000000   )
-     freq (    8) =      11.536535 [THz] =     384.817402 [cm-1]
- ( -0.113362  -0.222486     0.171458  -0.087362     0.109655  -0.055872   )
- ( -0.113362  -0.222486    -0.171458   0.087362    -0.109655   0.055872   )
- (  0.000000   0.191460    -0.239207   0.000000    -0.539997   0.000000   )
- ( -0.000000   0.191460     0.239207  -0.000000     0.539997   0.000000   )
-     freq (    9) =      12.701637 [THz] =     423.681002 [cm-1]
- ( -0.146361  -0.287247    -0.362201   0.184553    -0.034054   0.017352   )
- ( -0.146361  -0.287247     0.362201  -0.184553     0.034054  -0.017352   )
- (  0.000002   0.373236     0.300044  -0.000001    -0.005076  -0.000000   )
- (  0.000002   0.373236    -0.300044   0.000001     0.005076   0.000000   )
-     freq (   10) =      12.701648 [THz] =     423.681363 [cm-1]
- ( -0.169456  -0.332576     0.267308  -0.136200     0.004485  -0.002286   )
- (  0.169456   0.332576     0.267308  -0.136200     0.004485  -0.002286   )
- ( -0.000000   0.322417    -0.406491   0.000000     0.038221   0.000000   )
- (  0.000000  -0.322417    -0.406491   0.000000     0.038221   0.000000   )
-     freq (   11) =      12.994589 [THz] =     433.452835 [cm-1]
- (  0.096903   0.190184     0.309144  -0.157517     0.386231  -0.196795   )
- ( -0.096903  -0.190184     0.309144  -0.157517     0.386231  -0.196795   )
- ( -0.000000  -0.321990    -0.195956   0.000000    -0.063868   0.000000   )
- (  0.000000   0.321990    -0.195956   0.000000    -0.063868   0.000000   )
-     freq (   12) =      12.994619 [THz] =     433.453844 [cm-1]
- (  0.146188   0.286910    -0.174553   0.088939     0.056917  -0.029001   )
- (  0.146188   0.286910     0.174553  -0.088939    -0.056917   0.029001   )
- ( -0.000000  -0.213469     0.346911  -0.000000    -0.433515   0.000000   )
- (  0.000000  -0.213469    -0.346911   0.000000     0.433515   0.000000   )
+     freq (    1) =       2.213854 [THz] =      73.846234 [cm-1]
+ (  0.015069   0.029574     0.279094  -0.142205     0.449624  -0.229095   )
+ (  0.015069   0.029574    -0.279094   0.142205    -0.449624   0.229095   )
+ ( -0.000000   0.167431     0.318253   0.000000     0.129685  -0.000000   )
+ ( -0.000000   0.167431    -0.318253  -0.000000    -0.129685   0.000000   )
+     freq (    2) =       2.214202 [THz] =      73.857835 [cm-1]
+ ( -0.076030  -0.149217     0.283552  -0.144477    -0.115543   0.058872   )
+ (  0.076030   0.149217     0.283552  -0.144477    -0.115543   0.058872   )
+ (  0.000000  -0.033216     0.313273   0.000000    -0.504598   0.000000   )
+ ( -0.000000   0.033216     0.313273   0.000000    -0.504598   0.000000   )
+     freq (    3) =       4.592115 [THz] =     153.176477 [cm-1]
+ (  0.184654   0.362404    -0.116201   0.059207    -0.042838   0.021827   )
+ ( -0.184654  -0.362404    -0.116201   0.059207    -0.042838   0.021827   )
+ ( -0.000000   0.303710    -0.266133  -0.000000    -0.390102   0.000000   )
+ (  0.000000  -0.303710    -0.266133  -0.000000    -0.390102   0.000000   )
+     freq (    4) =       4.592211 [THz] =     153.179669 [cm-1]
+ (  0.137892   0.270629     0.237129  -0.120823    -0.347537   0.177079   )
+ (  0.137892   0.270629    -0.237129   0.120823     0.347537  -0.177079   )
+ ( -0.000000   0.406760     0.130441   0.000000    -0.048065   0.000000   )
+ ( -0.000000   0.406760    -0.130441  -0.000000     0.048065   0.000000   )
+     freq (    5) =       6.128538 [THz] =     204.426018 [cm-1]
+ ( -0.167837  -0.329399     0.267867  -0.136485    -0.239953   0.122262   )
+ ( -0.167837  -0.329399    -0.267867   0.136485     0.239953  -0.122262   )
+ ( -0.000000  -0.291509     0.337825  -0.000000    -0.036286  -0.000000   )
+ ( -0.000000  -0.291509    -0.337825   0.000000     0.036286   0.000000   )
+     freq (    6) =       6.128714 [THz] =     204.431885 [cm-1]
+ ( -0.132351  -0.259754    -0.300981   0.153358    -0.032328   0.016472   )
+ (  0.132351   0.259754    -0.300981   0.153358    -0.032328   0.016472   )
+ ( -0.000000  -0.369707    -0.300651   0.000000    -0.269281  -0.000000   )
+ (  0.000000   0.369707    -0.300651   0.000000    -0.269281   0.000000   )
+     freq (    7) =      11.536608 [THz] =     384.819837 [cm-1]
+ (  0.086904   0.170559     0.213139  -0.108600    -0.481162   0.245164   )
+ ( -0.086904  -0.170559     0.213139  -0.108600    -0.481162   0.245164   )
+ (  0.000000  -0.249666    -0.192438   0.000000     0.123077   0.000000   )
+ ( -0.000000   0.249666    -0.192438   0.000000     0.123077   0.000000   )
+     freq (    8) =      11.536664 [THz] =     384.821685 [cm-1]
+ (  0.113358   0.222478    -0.171501   0.087384    -0.109660   0.055874   )
+ (  0.113358   0.222478     0.171501  -0.087384     0.109660  -0.055874   )
+ (  0.000000  -0.191442     0.239231  -0.000000     0.539978   0.000000   )
+ (  0.000000  -0.191442    -0.239231   0.000000    -0.539978   0.000000   )
+     freq (    9) =      12.701700 [THz] =     423.683116 [cm-1]
+ ( -0.169422  -0.332510     0.267433  -0.136264     0.004667  -0.002378   )
+ (  0.169422   0.332510     0.267433  -0.136264     0.004667  -0.002378   )
+ ( -0.000000   0.322305    -0.406544   0.000000     0.038192   0.000000   )
+ (  0.000000  -0.322305    -0.406544   0.000000     0.038192   0.000000   )
+     freq (   10) =      12.701749 [THz] =     423.684756 [cm-1]
+ ( -0.146309  -0.287145    -0.362265   0.184585    -0.034020   0.017334   )
+ ( -0.146309  -0.287145     0.362265  -0.184585     0.034020  -0.017334   )
+ (  0.000002   0.373171     0.300152  -0.000001    -0.005285   0.000000   )
+ (  0.000002   0.373171    -0.300152   0.000001     0.005285   0.000000   )
+     freq (   11) =      12.994689 [THz] =     433.456155 [cm-1]
+ ( -0.146243  -0.287017     0.174416  -0.088869    -0.056944   0.029014   )
+ ( -0.146243  -0.287017    -0.174416   0.088869     0.056944  -0.029014   )
+ (  0.000000   0.213609    -0.346774   0.000000     0.433533  -0.000000   )
+ (  0.000000   0.213609     0.346774  -0.000000    -0.433533   0.000000   )
+     freq (   12) =      12.994706 [THz] =     433.456719 [cm-1]
+ (  0.096968   0.190311     0.309036  -0.157462     0.386235  -0.196797   )
+ ( -0.096968  -0.190311     0.309036  -0.157462     0.386235  -0.196797   )
+ (  0.000000  -0.322118    -0.195787   0.000000    -0.063892   0.000000   )
+ ( -0.000000   0.322118    -0.195787   0.000000    -0.063892   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1250      0.3582      0.0000
  **************************************************************************
-     freq (    1) =       2.101248 [THz] =      70.090080 [cm-1]
- ( -0.015307  -0.036954    -0.290784   0.120446    -0.463054   0.191803   )
- ( -0.015307  -0.036954     0.290784  -0.120446     0.463054  -0.191803   )
- (  0.000000  -0.154461    -0.325840  -0.000000    -0.134537  -0.000000   )
- (  0.000000  -0.154461     0.325840   0.000000     0.134537   0.000000   )
-     freq (    2) =       2.101410 [THz] =      70.095507 [cm-1]
- ( -0.059116  -0.142718     0.301046  -0.124697    -0.124294   0.051484   )
- (  0.059116   0.142718     0.301046  -0.124697    -0.124294   0.051484   )
- (  0.000000  -0.040007     0.314760  -0.000000    -0.501183  -0.000000   )
- ( -0.000000   0.040007     0.314760   0.000000    -0.501183   0.000000   )
-     freq (    3) =       4.521993 [THz] =     150.837436 [cm-1]
- (  0.138521   0.334420     0.191332  -0.079252    -0.317444   0.131490   )
- (  0.138521   0.334420    -0.191332   0.079252     0.317444  -0.131490   )
- ( -0.000000   0.444411     0.092067   0.000000    -0.045267  -0.000000   )
- ( -0.000000   0.444411    -0.092067  -0.000000     0.045267   0.000000   )
-     freq (    4) =       4.522116 [THz] =     150.841540 [cm-1]
- (  0.170071   0.410587    -0.085032   0.035221    -0.041822   0.017323   )
- ( -0.170071  -0.410587    -0.085032   0.035221    -0.041822   0.017323   )
- ( -0.000000   0.361989    -0.207060  -0.000000    -0.343605  -0.000000   )
- (  0.000000  -0.361989    -0.207060  -0.000000    -0.343605   0.000000   )
-     freq (    5) =       5.924417 [THz] =     197.617263 [cm-1]
- (  0.118692   0.286547    -0.318208   0.131806     0.304300  -0.126045   )
- (  0.118692   0.286547     0.318208  -0.131806    -0.304300   0.126045   )
- (  0.000000   0.238235    -0.343413   0.000000     0.044719   0.000000   )
- (  0.000000   0.238235     0.343413  -0.000000    -0.044719   0.000000   )
-     freq (    6) =       5.924661 [THz] =     197.625434 [cm-1]
- (  0.091160   0.220080     0.317273  -0.131419     0.041313  -0.017113   )
- ( -0.091160  -0.220080     0.317273  -0.131419     0.041313  -0.017113   )
- (  0.000000   0.310140     0.344426  -0.000000     0.329402   0.000000   )
- ( -0.000000  -0.310140     0.344426  -0.000000     0.329402   0.000000   )
-     freq (    7) =      11.682312 [THz] =     389.679993 [cm-1]
- ( -0.077668  -0.187508    -0.189206   0.078372     0.514006  -0.212908   )
- (  0.077668   0.187508    -0.189206   0.078372     0.514006  -0.212908   )
- (  0.000000   0.244551     0.175641  -0.000000    -0.129152   0.000000   )
- (  0.000000  -0.244551     0.175641  -0.000000    -0.129152   0.000000   )
-     freq (    8) =      11.682464 [THz] =     389.685066 [cm-1]
- ( -0.093597  -0.225963     0.162275  -0.067216     0.119321  -0.049424   )
- ( -0.093597  -0.225963    -0.162274   0.067216    -0.119321   0.049424   )
- (  0.000000   0.202981    -0.204818   0.000000    -0.556325   0.000000   )
- ( -0.000000   0.202981     0.204818  -0.000000     0.556325   0.000000   )
-     freq (    9) =      12.745266 [THz] =     425.136307 [cm-1]
- ( -0.158610  -0.382917     0.164274  -0.068045    -0.146886   0.060842   )
- (  0.158610   0.382917     0.164274  -0.068045    -0.146886   0.060842   )
- ( -0.000000   0.417906    -0.304845   0.000000     0.061219  -0.000000   )
- (  0.000000  -0.417906    -0.304845   0.000000     0.061219   0.000000   )
-     freq (   10) =      12.745276 [THz] =     425.136632 [cm-1]
- ( -0.159913  -0.386064    -0.281684   0.116677    -0.056563   0.023429   )
- ( -0.159913  -0.386064     0.281684  -0.116677     0.056563  -0.023429   )
- (  0.000000   0.414445     0.177879  -0.000000     0.158963  -0.000000   )
- ( -0.000000   0.414445    -0.177879   0.000000    -0.158963   0.000000   )
-     freq (   11) =      13.043647 [THz] =     435.089218 [cm-1]
- ( -0.073353  -0.177089     0.314131  -0.130117    -0.039398   0.016319   )
- ( -0.073353  -0.177089    -0.314131   0.130117     0.039398  -0.016319   )
- ( -0.000000   0.094443    -0.440259   0.000000     0.378265   0.000000   )
- (  0.000000   0.094443     0.440259  -0.000000    -0.378265   0.000000   )
-     freq (   12) =      13.043651 [THz] =     435.089355 [cm-1]
- (  0.036126   0.087217     0.406781  -0.168494     0.349420  -0.144734   )
- ( -0.036126  -0.087217     0.406781  -0.168494     0.349420  -0.144734   )
- (  0.000000  -0.191639    -0.340062  -0.000000    -0.042632  -0.000000   )
- ( -0.000000   0.191639    -0.340062  -0.000000    -0.042632   0.000000   )
+     freq (    1) =       2.101715 [THz] =      70.105678 [cm-1]
+ ( -0.015303  -0.036944    -0.290819   0.120461    -0.463004   0.191783   )
+ ( -0.015303  -0.036944     0.290819  -0.120461     0.463004  -0.191783   )
+ (  0.000000  -0.154456    -0.325892  -0.000000    -0.134532   0.000000   )
+ (  0.000000  -0.154456     0.325892   0.000000     0.134532   0.000000   )
+     freq (    2) =       2.102065 [THz] =      70.117341 [cm-1]
+ (  0.059122   0.142733    -0.301070   0.124707     0.124284  -0.051480   )
+ ( -0.059122  -0.142733    -0.301070   0.124707     0.124284  -0.051480   )
+ ( -0.000000   0.040013    -0.314814  -0.000000     0.501130  -0.000000   )
+ (  0.000000  -0.040013    -0.314814  -0.000000     0.501130   0.000000   )
+     freq (    3) =       4.522553 [THz] =     150.856126 [cm-1]
+ ( -0.170050  -0.410538     0.085053  -0.035230     0.041841  -0.017331   )
+ (  0.170050   0.410538     0.085053  -0.035230     0.041841  -0.017331   )
+ (  0.000000  -0.361931     0.207101   0.000000     0.343701  -0.000000   )
+ ( -0.000000   0.361931     0.207101   0.000000     0.343701   0.000000   )
+     freq (    4) =       4.522616 [THz] =     150.858234 [cm-1]
+ ( -0.138515  -0.334406    -0.191332   0.079252     0.317484  -0.131506   )
+ ( -0.138515  -0.334406     0.191332  -0.079252    -0.317484   0.131506   )
+ (  0.000000  -0.444387    -0.092073  -0.000000     0.045275  -0.000000   )
+ (  0.000000  -0.444387     0.092073   0.000000    -0.045275   0.000000   )
+     freq (    5) =       5.924638 [THz] =     197.624637 [cm-1]
+ (  0.118700   0.286567    -0.318154   0.131784     0.304333  -0.126059   )
+ (  0.118700   0.286567     0.318154  -0.131784    -0.304333   0.126059   )
+ (  0.000000   0.238275    -0.343388   0.000000     0.044730   0.000000   )
+ (  0.000000   0.238275     0.343388  -0.000000    -0.044730   0.000000   )
+     freq (    6) =       5.924809 [THz] =     197.630352 [cm-1]
+ ( -0.091196  -0.220166    -0.317223   0.131398    -0.041320   0.017115   )
+ (  0.091196   0.220166    -0.317223   0.131398    -0.041320   0.017115   )
+ ( -0.000000  -0.310201    -0.344380   0.000000    -0.329381  -0.000000   )
+ (  0.000000   0.310201    -0.344380   0.000000    -0.329381   0.000000   )
+     freq (    7) =      11.682528 [THz] =     389.687196 [cm-1]
+ ( -0.077661  -0.187490    -0.189238   0.078385     0.514000  -0.212906   )
+ (  0.077661   0.187490    -0.189238   0.078385     0.514000  -0.212906   )
+ ( -0.000000   0.244539     0.175660  -0.000000    -0.129155  -0.000000   )
+ (  0.000000  -0.244539     0.175660  -0.000000    -0.129155   0.000000   )
+     freq (    8) =      11.682604 [THz] =     389.689732 [cm-1]
+ (  0.093592   0.225952    -0.162322   0.067236    -0.119321   0.049425   )
+ (  0.093592   0.225952     0.162322  -0.067236     0.119321  -0.049425   )
+ (  0.000000  -0.202963     0.204848  -0.000000     0.556309   0.000000   )
+ (  0.000000  -0.202963    -0.204848   0.000000    -0.556309   0.000000   )
+     freq (    9) =      12.745402 [THz] =     425.140860 [cm-1]
+ (  0.158600   0.382893    -0.164427   0.068108     0.146731  -0.060778   )
+ ( -0.158600  -0.382893    -0.164427   0.068108     0.146731  -0.060778   )
+ (  0.000000  -0.417851     0.304950  -0.000000    -0.061200   0.000000   )
+ ( -0.000000   0.417851     0.304950  -0.000000    -0.061200   0.000000   )
+     freq (   10) =      12.745445 [THz] =     425.142293 [cm-1]
+ (  0.159897   0.386025     0.281765  -0.116711     0.056544  -0.023421   )
+ (  0.159897   0.386025    -0.281765   0.116711    -0.056544   0.023421   )
+ (  0.000000  -0.414435    -0.177981   0.000000    -0.158825   0.000000   )
+ (  0.000000  -0.414435     0.177981  -0.000000     0.158825   0.000000   )
+     freq (   11) =      13.043672 [THz] =     435.090062 [cm-1]
+ (  0.073392   0.177184    -0.314056   0.130086     0.039423  -0.016330   )
+ (  0.073392   0.177184     0.314056  -0.130086    -0.039423   0.016330   )
+ ( -0.000000  -0.094543     0.440183  -0.000000    -0.378345  -0.000000   )
+ ( -0.000000  -0.094543    -0.440183   0.000000     0.378345   0.000000   )
+     freq (   12) =      13.043708 [THz] =     435.091273 [cm-1]
+ ( -0.036181  -0.087349    -0.406721   0.168469    -0.349494   0.144765   )
+ (  0.036181   0.087349    -0.406721   0.168469    -0.349494   0.144765   )
+ ( -0.000000   0.191785     0.339931  -0.000000     0.042655   0.000000   )
+ (  0.000000  -0.191785     0.339931  -0.000000     0.042655   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1000      0.3582      0.0000
  **************************************************************************
-     freq (    1) =       2.017775 [THz] =      67.305740 [cm-1]
- ( -0.013686  -0.042123    -0.299841   0.097424    -0.475915   0.154634   )
- ( -0.013687  -0.042123     0.299841  -0.097424     0.475915  -0.154634   )
- (  0.000000  -0.137955    -0.331621  -0.000000    -0.138676  -0.000000   )
- (  0.000000  -0.137955     0.331621   0.000000     0.138676   0.000000   )
-     freq (    2) =       2.017918 [THz] =      67.310495 [cm-1]
- (  0.042635   0.131218    -0.315397   0.102479     0.131887  -0.042853   )
- ( -0.042635  -0.131218    -0.315397   0.102479     0.131887  -0.042853   )
- ( -0.000000   0.044300    -0.315287   0.000000     0.500388   0.000000   )
- (  0.000000  -0.044300    -0.315287  -0.000000     0.500388   0.000000   )
-     freq (    3) =       4.386912 [THz] =     146.331638 [cm-1]
- ( -0.127083  -0.391122    -0.134866   0.043821     0.266540  -0.086604   )
- ( -0.127083  -0.391122     0.134866  -0.043821    -0.266540   0.086604   )
- (  0.000000  -0.477547    -0.051036  -0.000000     0.039551   0.000000   )
- (  0.000000  -0.477547     0.051036   0.000000    -0.039551   0.000000   )
-     freq (    4) =       4.387006 [THz] =     146.334771 [cm-1]
- ( -0.147570  -0.454174     0.048519  -0.015765     0.037617  -0.012223   )
- (  0.147570   0.454174     0.048519  -0.015765     0.037617  -0.012223   )
- (  0.000000  -0.411257     0.141780   0.000000     0.280264   0.000000   )
- ( -0.000000   0.411257     0.141780   0.000000     0.280264   0.000000   )
-     freq (    5) =       5.786446 [THz] =     193.015066 [cm-1]
- (  0.073308   0.225619    -0.358909   0.116617     0.365206  -0.118663   )
- (  0.073308   0.225619     0.358909  -0.116617    -0.365206   0.118663   )
- (  0.000000   0.174623    -0.347190   0.000000     0.053066   0.000000   )
- (  0.000000   0.174623     0.347190  -0.000000    -0.053066   0.000000   )
-     freq (    6) =       5.786744 [THz] =     193.024990 [cm-1]
- ( -0.053957  -0.166062    -0.330195   0.107287    -0.050466   0.016397   )
- (  0.053957   0.166062    -0.330195   0.107287    -0.050466   0.016397   )
- ( -0.000000  -0.237220    -0.377373   0.000000    -0.384022  -0.000000   )
- (  0.000000   0.237220    -0.377373   0.000000    -0.384022   0.000000   )
-     freq (    7) =      11.822461 [THz] =     394.354853 [cm-1]
- (  0.063837   0.196471     0.162061  -0.052657    -0.544903   0.177050   )
- ( -0.063837  -0.196471     0.162061  -0.052657    -0.544903   0.177050   )
- ( -0.000000  -0.237084    -0.160041   0.000000     0.134904  -0.000000   )
- ( -0.000000   0.237084    -0.160041   0.000000     0.134904   0.000000   )
-     freq (    8) =      11.822621 [THz] =     394.360196 [cm-1]
- ( -0.073275  -0.225517     0.152206  -0.049455     0.128301  -0.041688   )
- ( -0.073275  -0.225517    -0.152206   0.049455    -0.128301   0.041688   )
- (  0.000000   0.206614    -0.170420   0.000000    -0.572913   0.000000   )
- ( -0.000000   0.206614     0.170420  -0.000000     0.572913   0.000000   )
-     freq (    9) =      12.725764 [THz] =     424.485790 [cm-1]
- (  0.130910   0.402898    -0.075939   0.024674     0.233128  -0.075748   )
- ( -0.130910  -0.402898    -0.075939   0.024674     0.233128  -0.075748   )
- (  0.000000  -0.456647     0.201524  -0.000000    -0.070253   0.000000   )
- ( -0.000000   0.456647     0.201524  -0.000000    -0.070253   0.000000   )
-     freq (   10) =      12.725790 [THz] =     424.486675 [cm-1]
- ( -0.141105  -0.434276    -0.191696   0.062286    -0.066826   0.021713   )
- ( -0.141105  -0.434276     0.191696  -0.062286     0.066826  -0.021713   )
- (  0.000000   0.423614     0.079898  -0.000000     0.245147  -0.000000   )
- ( -0.000000   0.423614    -0.079898   0.000000    -0.245147   0.000000   )
-     freq (   11) =      13.155810 [THz] =     438.830602 [cm-1]
- (  0.027466   0.084532    -0.394247   0.128099     0.020328  -0.006605   )
- (  0.027466   0.084532     0.394247  -0.128099    -0.020328   0.006605   )
- (  0.000000  -0.016896     0.481098  -0.000000    -0.296753  -0.000000   )
- (  0.000000  -0.016896    -0.481098   0.000000     0.296753   0.000000   )
-     freq (   12) =      13.155843 [THz] =     438.831695 [cm-1]
- (  0.005215   0.016050     0.457565  -0.148672     0.282188  -0.091689   )
- ( -0.005215  -0.016050     0.457565  -0.148672     0.282188  -0.091689   )
- ( -0.000000  -0.088858    -0.414556   0.000000    -0.021368  -0.000000   )
- (  0.000000   0.088858    -0.414556   0.000000    -0.021368   0.000000   )
+     freq (    1) =       2.017133 [THz] =      67.284312 [cm-1]
+ ( -0.013675  -0.042087    -0.299864   0.097432    -0.475887   0.154625   )
+ ( -0.013675  -0.042087     0.299864  -0.097432     0.475887  -0.154625   )
+ (  0.000000  -0.137916    -0.331669  -0.000000    -0.138665   0.000000   )
+ (  0.000000  -0.137916     0.331669   0.000000     0.138665   0.000000   )
+     freq (    2) =       2.017472 [THz] =      67.295621 [cm-1]
+ (  0.042629   0.131198    -0.315420   0.102486     0.131871  -0.042847   )
+ ( -0.042629  -0.131198    -0.315420   0.102486     0.131871  -0.042847   )
+ ( -0.000000   0.044277    -0.315325  -0.000000     0.500360  -0.000000   )
+ (  0.000000  -0.044277    -0.315325  -0.000000     0.500360   0.000000   )
+     freq (    3) =       4.387517 [THz] =     146.351812 [cm-1]
+ ( -0.147568  -0.454167     0.048535  -0.015770     0.037614  -0.012222   )
+ (  0.147568   0.454167     0.048535  -0.015770     0.037614  -0.012222   )
+ (  0.000000  -0.411239     0.141813   0.000000     0.280284   0.000000   )
+ ( -0.000000   0.411239     0.141813   0.000000     0.280284   0.000000   )
+     freq (    4) =       4.387535 [THz] =     146.352425 [cm-1]
+ ( -0.127088  -0.391137    -0.134862   0.043819     0.266506  -0.086593   )
+ ( -0.127088  -0.391137     0.134862  -0.043819    -0.266506   0.086593   )
+ (  0.000000  -0.477558    -0.051034  -0.000000     0.039537   0.000000   )
+ (  0.000000  -0.477558     0.051034   0.000000    -0.039537   0.000000   )
+     freq (    5) =       5.786852 [THz] =     193.028617 [cm-1]
+ (  0.073304   0.225605    -0.358873   0.116605     0.365272  -0.118684   )
+ (  0.073304   0.225605     0.358873  -0.116605    -0.365272   0.118684   )
+ (  0.000000   0.174616    -0.347168   0.000000     0.053071   0.000000   )
+ (  0.000000   0.174616     0.347168  -0.000000    -0.053071   0.000000   )
+     freq (    6) =       5.787012 [THz] =     193.033953 [cm-1]
+ ( -0.053971  -0.166107    -0.330148   0.107272    -0.050469   0.016398   )
+ (  0.053971   0.166107    -0.330148   0.107272    -0.050469   0.016398   )
+ ( -0.000000  -0.237247    -0.377354   0.000000    -0.384047  -0.000000   )
+ (  0.000000   0.237247    -0.377354   0.000000    -0.384047   0.000000   )
+     freq (    7) =      11.822679 [THz] =     394.362126 [cm-1]
+ ( -0.063832  -0.196454    -0.162102   0.052670     0.544894  -0.177047   )
+ (  0.063832   0.196454    -0.162102   0.052670     0.544894  -0.177047   )
+ ( -0.000000   0.237075     0.160070  -0.000000    -0.134897  -0.000000   )
+ (  0.000000  -0.237075     0.160070  -0.000000    -0.134897   0.000000   )
+     freq (    8) =      11.822774 [THz] =     394.365298 [cm-1]
+ (  0.073271   0.225505    -0.152262   0.049473    -0.128293   0.041685   )
+ (  0.073271   0.225505     0.152262  -0.049473     0.128293  -0.041685   )
+ ( -0.000000  -0.206597     0.170460  -0.000000     0.572898   0.000000   )
+ ( -0.000000  -0.206597    -0.170460   0.000000    -0.572898   0.000000   )
+     freq (    9) =      12.725946 [THz] =     424.491867 [cm-1]
+ (  0.130910   0.402900    -0.076037   0.024706     0.233050  -0.075722   )
+ ( -0.130910  -0.402900    -0.076037   0.024706     0.233050  -0.075722   )
+ (  0.000000  -0.456641     0.201597  -0.000000    -0.070241   0.000000   )
+ ( -0.000000   0.456641     0.201597  -0.000000    -0.070241   0.000000   )
+     freq (   10) =      12.725981 [THz] =     424.493044 [cm-1]
+ (  0.141103   0.434272     0.191746  -0.062302     0.066812  -0.021709   )
+ (  0.141103   0.434272    -0.191746   0.062302    -0.066812   0.021709   )
+ ( -0.000000  -0.423624    -0.079954   0.000000    -0.245080   0.000000   )
+ ( -0.000000  -0.423624     0.079954  -0.000000     0.245080   0.000000   )
+     freq (   11) =      13.155838 [THz] =     438.831517 [cm-1]
+ (  0.027479   0.084573    -0.394218   0.128089     0.020341  -0.006609   )
+ (  0.027479   0.084573     0.394218  -0.128089    -0.020341   0.006609   )
+ (  0.000000  -0.016935     0.481058  -0.000000    -0.296844  -0.000000   )
+ (  0.000000  -0.016935    -0.481058   0.000000     0.296844   0.000000   )
+     freq (   12) =      13.155889 [THz] =     438.833218 [cm-1]
+ ( -0.005237  -0.016119    -0.457550   0.148668    -0.282277   0.091717   )
+ (  0.005237   0.016119    -0.457550   0.148668    -0.282277   0.091717   )
+ (  0.000000   0.088937     0.414487  -0.000000     0.021375   0.000000   )
+ ( -0.000000  -0.088937     0.414487  -0.000000     0.021375   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0750      0.3582      0.0000
  **************************************************************************
-     freq (    1) =       1.965954 [THz] =      65.577173 [cm-1]
- ( -0.010272  -0.042788    -0.306352   0.073548    -0.488426   0.117260   )
- ( -0.010273  -0.042788     0.306352  -0.073548     0.488426  -0.117260   )
- (  0.000000  -0.115863    -0.335943  -0.000000    -0.142165  -0.000000   )
- (  0.000000  -0.115863     0.335943   0.000000     0.142165   0.000000   )
-     freq (    2) =       1.966085 [THz] =      65.581521 [cm-1]
- ( -0.027051  -0.112675     0.326666  -0.078426    -0.138236   0.033187   )
- (  0.027051   0.112675     0.326666  -0.078425    -0.138236   0.033188   )
- (  0.000000  -0.044013     0.315070  -0.000000    -0.502290  -0.000000   )
- ( -0.000000   0.044013     0.315070   0.000000    -0.502290   0.000000   )
-     freq (    3) =       4.210591 [THz] =     140.450185 [cm-1]
- (  0.103544   0.431293     0.082230  -0.019742    -0.205088   0.049237   )
- (  0.103544   0.431293    -0.082230   0.019742     0.205088  -0.049237   )
- ( -0.000000   0.500250     0.018935   0.000000    -0.031925  -0.000000   )
- ( -0.000000   0.500250    -0.018935  -0.000000     0.031925   0.000000   )
-     freq (    4) =       4.210680 [THz] =     140.453155 [cm-1]
- ( -0.116780  -0.486425     0.018402  -0.004418     0.031046  -0.007453   )
- (  0.116780   0.486425     0.018402  -0.004418     0.031046  -0.007453   )
- (  0.000000  -0.443549     0.084553   0.000000     0.210928   0.000000   )
- ( -0.000000   0.443549     0.084553   0.000000     0.210928   0.000000   )
-     freq (    5) =       5.709214 [THz] =     190.438889 [cm-1]
- (  0.038561   0.160618    -0.385000   0.092431     0.410838  -0.098634   )
- (  0.038561   0.160618     0.385000  -0.092431    -0.410838   0.098634   )
- (  0.000000   0.115562    -0.347155   0.000000     0.059650   0.000000   )
- (  0.000000   0.115562     0.347155  -0.000000    -0.059650   0.000000   )
-     freq (    6) =       5.709542 [THz] =     190.449816 [cm-1]
- (  0.026977   0.112366     0.337559  -0.081041     0.057996  -0.013924   )
- ( -0.026977  -0.112366     0.337559  -0.081041     0.057996  -0.013924   )
- (  0.000000   0.165181     0.395931  -0.000000     0.422527   0.000000   )
- ( -0.000000  -0.165181     0.395931   0.000000     0.422527   0.000000   )
-     freq (    7) =      11.950994 [THz] =     398.642264 [cm-1]
- ( -0.046368  -0.193138    -0.135469   0.032523     0.575151  -0.138082   )
- (  0.046368   0.193138    -0.135469   0.032523     0.575151  -0.138082   )
- (  0.000000   0.222003     0.148772  -0.000000    -0.140904   0.000000   )
- (  0.000000  -0.222003     0.148772  -0.000000    -0.140904   0.000000   )
-     freq (    8) =      11.951163 [THz] =     398.647902 [cm-1]
- (  0.051837   0.215916    -0.144655   0.034729    -0.137010   0.032893   )
- (  0.051837   0.215916     0.144655  -0.034729     0.137010  -0.032893   )
- ( -0.000000  -0.198669     0.139333  -0.000000     0.591461  -0.000000   )
- ( -0.000000  -0.198669    -0.139333   0.000000    -0.591461   0.000000   )
-     freq (    9) =      12.676616 [THz] =     422.846387 [cm-1]
- (  0.099990   0.416489    -0.035393   0.008497     0.254091  -0.061002   )
- ( -0.099990  -0.416489    -0.035393   0.008497     0.254091  -0.061002   )
- (  0.000000  -0.472290     0.138234  -0.000000    -0.069023   0.000000   )
- ( -0.000000   0.472290     0.138234  -0.000000    -0.069023   0.000000   )
-     freq (   10) =      12.676647 [THz] =     422.847432 [cm-1]
- (  0.110249   0.459219     0.134440  -0.032276     0.067132  -0.016117   )
- (  0.110249   0.459219    -0.134440   0.032276    -0.067132   0.016117   )
- ( -0.000000  -0.428303    -0.036434   0.000000    -0.261362   0.000000   )
- ( -0.000000  -0.428303     0.036434  -0.000000     0.261362   0.000000   )
-     freq (   11) =      13.284770 [THz] =     443.132230 [cm-1]
- (  0.009625   0.040091    -0.430016   0.103238     0.007993  -0.001919   )
- (  0.009625   0.040091     0.430016  -0.103238    -0.007993   0.001919   )
- (  0.000000   0.007666     0.495506  -0.000000    -0.238906   0.000000   )
- (  0.000000   0.007666    -0.495506   0.000000     0.238906   0.000000   )
-     freq (   12) =      13.284818 [THz] =     443.133841 [cm-1]
- (  0.001792   0.007462    -0.481821   0.115676    -0.232279   0.055766   )
- ( -0.001792  -0.007462    -0.481821   0.115676    -0.232279   0.055766   )
- (  0.000000   0.041219     0.442243  -0.000001     0.008218  -0.000000   )
- ( -0.000000  -0.041219     0.442243  -0.000001     0.008218   0.000000   )
+     freq (    1) =       1.963926 [THz] =      65.509529 [cm-1]
+ (  0.010257   0.042723     0.306363  -0.073551     0.488418  -0.117259   )
+ (  0.010257   0.042723    -0.306363   0.073551    -0.488418   0.117259   )
+ ( -0.000000   0.115787     0.335987   0.000000     0.142146  -0.000000   )
+ ( -0.000000   0.115787    -0.335987  -0.000000    -0.142146   0.000000   )
+     freq (    2) =       1.964251 [THz] =      65.520351 [cm-1]
+ (  0.027037   0.112616    -0.326687   0.078431     0.138213  -0.033182   )
+ ( -0.027037  -0.112616    -0.326687   0.078431     0.138213  -0.033182   )
+ ( -0.000000   0.043958    -0.315094  -0.000000     0.502285  -0.000000   )
+ (  0.000000  -0.043958    -0.315094  -0.000000     0.502285   0.000000   )
+     freq (    3) =       4.211153 [THz] =     140.468954 [cm-1]
+ (  0.103550   0.431315     0.082234  -0.019743    -0.204989   0.049214   )
+ (  0.103550   0.431315    -0.082234   0.019743     0.204989  -0.049214   )
+ ( -0.000000   0.500274     0.018943   0.000000    -0.031892  -0.000000   )
+ ( -0.000000   0.500274    -0.018943  -0.000000     0.031892   0.000000   )
+     freq (    4) =       4.211186 [THz] =     140.470038 [cm-1]
+ ( -0.116784  -0.486441     0.018423  -0.004423     0.031023  -0.007448   )
+ (  0.116784   0.486441     0.018423  -0.004423     0.031023  -0.007448   )
+ (  0.000000  -0.443551     0.084584   0.000000     0.210873   0.000000   )
+ ( -0.000000   0.443551     0.084584   0.000000     0.210873   0.000000   )
+     freq (    5) =       5.709889 [THz] =     190.461391 [cm-1]
+ (  0.038552   0.160580    -0.384974   0.092424     0.410907  -0.098650   )
+ (  0.038552   0.160580     0.384974  -0.092424    -0.410907   0.098650   )
+ (  0.000000   0.115525    -0.347133   0.000000     0.059640   0.000000   )
+ (  0.000000   0.115525     0.347133  -0.000000    -0.059640   0.000000   )
+     freq (    6) =       5.710034 [THz] =     190.466225 [cm-1]
+ (  0.026978   0.112370     0.337514  -0.081030     0.057987  -0.013921   )
+ ( -0.026978  -0.112370     0.337514  -0.081030     0.057987  -0.013921   )
+ (  0.000000   0.165177     0.395929  -0.000000     0.422569   0.000000   )
+ ( -0.000000  -0.165177     0.395929  -0.000000     0.422569   0.000000   )
+     freq (    7) =      11.951221 [THz] =     398.649820 [cm-1]
+ ( -0.046365  -0.193126    -0.135523   0.032536     0.575138  -0.138078   )
+ (  0.046365   0.193126    -0.135523   0.032536     0.575138  -0.138078   )
+ ( -0.000000   0.222000     0.148816  -0.000000    -0.140883  -0.000000   )
+ (  0.000000  -0.222000     0.148816  -0.000000    -0.140883   0.000000   )
+     freq (    8) =      11.951333 [THz] =     398.653565 [cm-1]
+ (  0.051835   0.215907    -0.144724   0.034745    -0.136988   0.032888   )
+ (  0.051835   0.215907     0.144724  -0.034745     0.136988  -0.032888   )
+ ( -0.000000  -0.198655     0.139386  -0.000000     0.591444   0.000000   )
+ ( -0.000000  -0.198655    -0.139386   0.000000    -0.591444   0.000000   )
+     freq (    9) =      12.676816 [THz] =     422.853066 [cm-1]
+ (  0.099990   0.416490    -0.035465   0.008514     0.254050  -0.060992   )
+ ( -0.099990  -0.416490    -0.035465   0.008514     0.254050  -0.060992   )
+ (  0.000000  -0.472292     0.138290  -0.000000    -0.069008   0.000000   )
+ ( -0.000000   0.472292     0.138290  -0.000000    -0.069008   0.000000   )
+     freq (   10) =      12.676845 [THz] =     422.854020 [cm-1]
+ ( -0.110249  -0.459220    -0.134483   0.032286    -0.067115   0.016113   )
+ ( -0.110249  -0.459220     0.134483  -0.032286     0.067115  -0.016113   )
+ (  0.000000   0.428312     0.036478  -0.000000     0.261321  -0.000000   )
+ (  0.000000   0.428312    -0.036478   0.000000    -0.261321   0.000000   )
+     freq (   11) =      13.284816 [THz] =     443.133751 [cm-1]
+ (  0.009630   0.040113    -0.429995   0.103233     0.007998  -0.001920   )
+ (  0.009630   0.040113     0.429995  -0.103233    -0.007998   0.001920   )
+ (  0.000000   0.007646     0.495473  -0.000000    -0.239011  -0.000000   )
+ (  0.000000   0.007646    -0.495473   0.000000     0.239011   0.000000   )
+     freq (   12) =      13.284879 [THz] =     443.135861 [cm-1]
+ ( -0.001782  -0.007424     0.481817  -0.115675     0.232378  -0.055789   )
+ (  0.001782   0.007424     0.481817  -0.115675     0.232378  -0.055789   )
+ ( -0.000000  -0.041263    -0.442189   0.000001    -0.008214  -0.000000   )
+ (  0.000000   0.041263    -0.442189   0.000001    -0.008214   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0500      0.3582      0.0000
  **************************************************************************
-     freq (    1) =       1.942806 [THz] =      64.805016 [cm-1]
- ( -0.005758  -0.036355    -0.310634   0.049199    -0.500041   0.079198   )
- ( -0.005758  -0.036355     0.310634  -0.049199     0.500041  -0.079198   )
- (  0.000000  -0.085762    -0.339169  -0.000000    -0.145008  -0.000000   )
- (  0.000000  -0.085762     0.339169   0.000000     0.145008   0.000000   )
-     freq (    2) =       1.942933 [THz] =      64.809266 [cm-1]
- (  0.013418   0.084716    -0.334997   0.053058     0.143223  -0.022684   )
- ( -0.013418  -0.084716    -0.334997   0.053058     0.143223  -0.022684   )
- ( -0.000000   0.036815    -0.314517   0.000000     0.506262   0.000000   )
- (  0.000000  -0.036815    -0.314517  -0.000000     0.506262   0.000000   )
-     freq (    3) =       4.036601 [THz] =     134.646520 [cm-1]
- ( -0.072186  -0.455762    -0.042815   0.006781     0.140126  -0.022194   )
- ( -0.072186  -0.455762     0.042815  -0.006781    -0.140126   0.022194   )
- (  0.000000  -0.514333    -0.001227  -0.000000     0.022882   0.000000   )
- (  0.000000  -0.514333     0.001227   0.000000    -0.022882   0.000000   )
-     freq (    4) =       4.036701 [THz] =     134.649864 [cm-1]
- ( -0.080459  -0.507997     0.001208  -0.000191     0.022603  -0.003580   )
- (  0.080459   0.507997     0.001208  -0.000191     0.022603  -0.003580   )
- (  0.000000  -0.461443     0.043343   0.000000     0.141886   0.000000   )
- ( -0.000000   0.461443     0.043343   0.000000     0.141886   0.000000   )
-     freq (    5) =       5.672428 [THz] =     189.211817 [cm-1]
- (  0.016046   0.101308    -0.399264   0.063237     0.439563  -0.069620   )
- (  0.016046   0.101308     0.399264  -0.063237    -0.439563   0.069620   )
- (  0.000000   0.068479    -0.345280   0.000000     0.064020   0.000000   )
- (  0.000000   0.068479     0.345280  -0.000000    -0.064020   0.000000   )
-     freq (    6) =       5.672767 [THz] =     189.223146 [cm-1]
- (  0.010713   0.067638     0.341024  -0.054013     0.063225  -0.010014   )
- ( -0.010713  -0.067638     0.341024  -0.054013     0.063225  -0.010014   )
- (  0.000000   0.102575     0.404233  -0.000000     0.445053   0.000000   )
- ( -0.000000  -0.102575     0.404233   0.000000     0.445053   0.000000   )
-     freq (    7) =      12.061842 [THz] =     402.339754 [cm-1]
- ( -0.026832  -0.169411    -0.112972   0.017893     0.607965  -0.096292   )
- (  0.026832   0.169411    -0.112972   0.017893     0.607965  -0.096292   )
- ( -0.000000   0.189427     0.144221  -0.000000    -0.148057   0.000000   )
- (  0.000000  -0.189427     0.144221  -0.000000    -0.148057   0.000000   )
-     freq (    8) =      12.062023 [THz] =     402.345777 [cm-1]
- (  0.029642   0.187151    -0.142438   0.022560    -0.146233   0.023161   )
- (  0.029642   0.187151     0.142438  -0.022560     0.146233  -0.023161   )
- ( -0.000000  -0.171573     0.114392  -0.000000     0.615512  -0.000000   )
- ( -0.000000  -0.171573    -0.114392   0.000000    -0.615512   0.000000   )
-     freq (    9) =      12.618530 [THz] =     420.908843 [cm-1]
- (  0.068881   0.434896    -0.018043   0.002858     0.230472  -0.036503   )
- ( -0.068881  -0.434896    -0.018043   0.002858     0.230472  -0.036503   )
- (  0.000000  -0.488818     0.093916  -0.000000    -0.059783   0.000000   )
- ( -0.000000   0.488818     0.093916  -0.000000    -0.059783   0.000000   )
-     freq (   10) =      12.618557 [THz] =     420.909770 [cm-1]
- ( -0.076465  -0.482780    -0.092780   0.014695    -0.059066   0.009355   )
- ( -0.076465  -0.482780     0.092780  -0.014695     0.059066  -0.009355   )
- (  0.000000   0.440295     0.018293  -0.000000     0.233413  -0.000000   )
- (  0.000000   0.440295    -0.018293   0.000000    -0.233413   0.000000   )
-     freq (   11) =      13.397193 [THz] =     446.882264 [cm-1]
- ( -0.002999  -0.018938     0.448474  -0.071031    -0.000307   0.000049   )
- ( -0.002999  -0.018938    -0.448474   0.071031     0.000307  -0.000049   )
- ( -0.000000  -0.010945    -0.502320   0.000000     0.202518  -0.000000   )
- ( -0.000000  -0.010945     0.502320  -0.000000    -0.202518   0.000000   )
-     freq (   12) =      13.397250 [THz] =     446.884160 [cm-1]
- ( -0.001713  -0.010814     0.496136  -0.078596     0.200009  -0.031684   )
- (  0.001713   0.010814     0.496136  -0.078596     0.200009  -0.031684   )
- ( -0.000001  -0.019169    -0.454067   0.000014    -0.000310   0.000000   )
- (  0.000001   0.019169    -0.454067   0.000014    -0.000310   0.000000   )
+     freq (    1) =       1.939419 [THz] =      64.692067 [cm-1]
+ (  0.005745   0.036274     0.310637  -0.049200     0.500042  -0.079199   )
+ (  0.005745   0.036274    -0.310637   0.049200    -0.500042   0.079199   )
+ ( -0.000000   0.085668     0.339209  -0.000000     0.144980  -0.000000   )
+ ( -0.000000   0.085668    -0.339209   0.000000    -0.144980   0.000000   )
+     freq (    2) =       1.939732 [THz] =      64.702492 [cm-1]
+ ( -0.013405  -0.084635     0.335016  -0.053061    -0.143190   0.022679   )
+ (  0.013405   0.084635     0.335016  -0.053061    -0.143190   0.022679   )
+ (  0.000000  -0.036741     0.314532   0.000000    -0.506269   0.000000   )
+ ( -0.000000   0.036741     0.314532   0.000000    -0.506269   0.000000   )
+     freq (    3) =       4.037099 [THz] =     134.663125 [cm-1]
+ ( -0.072188  -0.455778    -0.042836   0.006785     0.140005  -0.022175   )
+ ( -0.072188  -0.455778     0.042836  -0.006785    -0.140005   0.022175   )
+ (  0.000000  -0.514352    -0.001253  -0.000000     0.022843   0.000000   )
+ (  0.000000  -0.514352     0.001253   0.000000    -0.022843   0.000000   )
+     freq (    4) =       4.037177 [THz] =     134.665717 [cm-1]
+ ( -0.080462  -0.508017     0.001241  -0.000197     0.022570  -0.003575   )
+ (  0.080462   0.508017     0.001241  -0.000197     0.022570  -0.003575   )
+ (  0.000000  -0.461447     0.043380   0.000000     0.141795   0.000000   )
+ ( -0.000000   0.461447     0.043380   0.000000     0.141795   0.000000   )
+     freq (    5) =       5.673369 [THz] =     189.243222 [cm-1]
+ (  0.016040   0.101272    -0.399244   0.063234     0.439615  -0.069628   )
+ (  0.016040   0.101272     0.399244  -0.063234    -0.439615   0.069628   )
+ (  0.000000   0.068441    -0.345260   0.000000     0.063992   0.000000   )
+ (  0.000000   0.068441     0.345260  -0.000000    -0.063992   0.000000   )
+     freq (    6) =       5.673502 [THz] =     189.247642 [cm-1]
+ (  0.010711   0.067627     0.340981  -0.054006     0.063198  -0.010010   )
+ ( -0.010711  -0.067627     0.340981  -0.054006     0.063198  -0.010010   )
+ (  0.000000   0.102560     0.404240   0.000000     0.445088   0.000000   )
+ ( -0.000000  -0.102560     0.404240   0.000000     0.445088   0.000000   )
+     freq (    7) =      12.062083 [THz] =     402.347795 [cm-1]
+ ( -0.026831  -0.169408    -0.113042   0.017904     0.607946  -0.096289   )
+ (  0.026831   0.169408    -0.113042   0.017904     0.607946  -0.096289   )
+ ( -0.000000   0.189433     0.144282  -0.000000    -0.148020  -0.000000   )
+ (  0.000000  -0.189433     0.144282  -0.000000    -0.148020   0.000000   )
+     freq (    8) =      12.062212 [THz] =     402.352098 [cm-1]
+ (  0.029641   0.187149    -0.142521   0.022573    -0.146196   0.023155   )
+ (  0.029641   0.187149     0.142521  -0.022573     0.146196  -0.023155   )
+ ( -0.000000  -0.171567     0.114460  -0.000000     0.615491   0.000000   )
+ ( -0.000000  -0.171567    -0.114460   0.000000    -0.615491   0.000000   )
+     freq (    9) =      12.618738 [THz] =     420.915782 [cm-1]
+ (  0.068880   0.434892    -0.018100   0.002867     0.230456  -0.036501   )
+ ( -0.068880  -0.434892    -0.018100   0.002867     0.230456  -0.036501   )
+ (  0.000000  -0.488820     0.093963  -0.000000    -0.059767   0.000000   )
+ ( -0.000000   0.488820     0.093963  -0.000000    -0.059767   0.000000   )
+     freq (   10) =      12.618758 [THz] =     420.916462 [cm-1]
+ ( -0.076465  -0.482778    -0.092821   0.014701    -0.059048   0.009352   )
+ ( -0.076465  -0.482778     0.092821  -0.014701     0.059048  -0.009352   )
+ (  0.000000   0.440300     0.018333  -0.000000     0.233392  -0.000000   )
+ (  0.000000   0.440300    -0.018333   0.000000    -0.233392   0.000000   )
+     freq (   11) =      13.397254 [THz] =     446.884298 [cm-1]
+ ( -0.003002  -0.018952     0.448453  -0.071028    -0.000307   0.000049   )
+ ( -0.003002  -0.018952    -0.448453   0.071028     0.000307  -0.000049   )
+ ( -0.000000  -0.010933    -0.502289   0.000000     0.202640  -0.000000   )
+ ( -0.000000  -0.010933     0.502289  -0.000000    -0.202640   0.000000   )
+     freq (   12) =      13.397327 [THz] =     446.886714 [cm-1]
+ ( -0.001709  -0.010791     0.496135  -0.078595     0.200121  -0.031702   )
+ (  0.001709   0.010791     0.496135  -0.078595     0.200121  -0.031702   )
+ ( -0.000001  -0.019194    -0.454017   0.000014    -0.000301   0.000000   )
+ (  0.000001   0.019194    -0.454017   0.000014    -0.000301   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0250      0.3582      0.0000
  **************************************************************************
-     freq (    1) =       1.937996 [THz] =      64.644580 [cm-1]
- ( -0.001682  -0.021367    -0.313065   0.024639    -0.508953   0.040055   )
- ( -0.001682  -0.021367     0.313065  -0.024639     0.508953  -0.040055   )
- (  0.000000  -0.046328    -0.341363  -0.000000    -0.147006  -0.000000   )
- (  0.000000  -0.046328     0.341363   0.000000     0.147006   0.000000   )
-     freq (    2) =       1.938125 [THz] =      64.648906 [cm-1]
- ( -0.003635  -0.046190     0.340314  -0.026783    -0.146553   0.011534   )
- (  0.003635   0.046190     0.340314  -0.026783    -0.146553   0.011534   )
- (  0.000000  -0.021437     0.314042  -0.000000    -0.510519  -0.000000   )
- ( -0.000000   0.021437     0.314042   0.000000    -0.510519   0.000000   )
-     freq (    3) =       3.909539 [THz] =     130.408198 [cm-1]
- (  0.036901   0.468878     0.017144  -0.001349    -0.071792   0.005650   )
- (  0.036901   0.468878    -0.017144   0.001349     0.071792  -0.005650   )
- ( -0.000000   0.522639    -0.003346   0.000000    -0.012149  -0.000000   )
- ( -0.000000   0.522639     0.003346  -0.000000     0.012149   0.000000   )
-     freq (    4) =       3.909653 [THz] =     130.411981 [cm-1]
- (  0.041006   0.521026     0.003337  -0.000263    -0.012114   0.000953   )
- ( -0.041006  -0.521026     0.003337  -0.000263    -0.012114   0.000953   )
- ( -0.000000   0.470329    -0.017195  -0.000000    -0.072022  -0.000000   )
- (  0.000000  -0.470329    -0.017195  -0.000000    -0.072022   0.000000   )
-     freq (    5) =       5.657473 [THz] =     188.712987 [cm-1]
- (  0.003837   0.048751    -0.406122   0.031963     0.454863  -0.035799   )
- (  0.003837   0.048751     0.406122  -0.031963    -0.454863   0.035799   )
- (  0.000000   0.031611    -0.343591   0.000000     0.066452   0.000000   )
- (  0.000000   0.031611     0.343591  -0.000000    -0.066452   0.000000   )
-     freq (    6) =       5.657816 [THz] =     188.724429 [cm-1]
- (  0.002480   0.031516     0.342528  -0.026958     0.066239  -0.005213   )
- ( -0.002480  -0.031516     0.342528  -0.026958     0.066239  -0.005213   )
- (  0.000000   0.048906     0.407371  -0.000000     0.456280   0.000000   )
- ( -0.000000  -0.048906     0.407371   0.000000     0.456280   0.000000   )
-     freq (    7) =      12.144336 [THz] =     405.091454 [cm-1]
- (  0.008582   0.109043     0.097788  -0.007696    -0.644445   0.050719   )
- ( -0.008582  -0.109043     0.097788  -0.007696    -0.644445   0.050719   )
- (  0.000000  -0.120329    -0.146735   0.000000     0.156597  -0.000000   )
- ( -0.000000   0.120329    -0.146735   0.000000     0.156597   0.000000   )
-     freq (    8) =      12.144532 [THz] =     405.097998 [cm-1]
- (  0.009445   0.120010    -0.146278   0.011512    -0.156116   0.012287   )
- (  0.009445   0.120010     0.146278  -0.011512     0.156116  -0.012287   )
- ( -0.000000  -0.109427     0.098100  -0.000000     0.646419  -0.000000   )
- ( -0.000000  -0.109427    -0.098100   0.000000    -0.646419   0.000000   )
-     freq (    9) =      12.566654 [THz] =     419.178456 [cm-1]
- (  0.036099   0.458686    -0.008980   0.000707     0.150293  -0.011828   )
- ( -0.036099  -0.458686    -0.008980   0.000707     0.150293  -0.011828   )
- (  0.000000  -0.511275     0.051378  -0.000000    -0.038119   0.000000   )
- ( -0.000000   0.511275     0.051378  -0.000000    -0.038119   0.000000   )
-     freq (   10) =      12.566671 [THz] =     419.179009 [cm-1]
- (  0.040113   0.509688     0.051236  -0.004032     0.038019  -0.002992   )
- (  0.040113   0.509688    -0.051236   0.004032    -0.038019   0.002992   )
- ( -0.000000  -0.460092    -0.009023   0.000000    -0.150823   0.000000   )
- ( -0.000000  -0.460092     0.009023  -0.000000     0.150823   0.000000   )
-     freq (   11) =      13.472767 [THz] =     449.403148 [cm-1]
- ( -0.000599  -0.007617     0.457888  -0.036037     0.004021  -0.000316   )
- ( -0.000599  -0.007617    -0.457888   0.036037    -0.004021   0.000316   )
- ( -0.000000  -0.006682    -0.505668   0.000000     0.182266   0.000000   )
- ( -0.000000  -0.006682     0.505668  -0.000000    -0.182266   0.000000   )
-     freq (   12) =      13.472829 [THz] =     449.405190 [cm-1]
- (  0.000524   0.006662    -0.504112   0.039674    -0.181694   0.014299   )
- ( -0.000524  -0.006662    -0.504112   0.039674    -0.181694   0.014299   )
- ( -0.000000   0.007639     0.459304   0.000001    -0.004033  -0.000000   )
- (  0.000000  -0.007639     0.459304   0.000001    -0.004033   0.000000   )
+     freq (    1) =       1.933616 [THz] =      64.498476 [cm-1]
+ (  0.001677   0.021307     0.313063  -0.024639     0.508950  -0.040055   )
+ (  0.001677   0.021307    -0.313063   0.024639    -0.508950   0.040055   )
+ ( -0.000000   0.046259     0.341399  -0.000000     0.146970  -0.000000   )
+ ( -0.000000   0.046259    -0.341399   0.000000    -0.146970   0.000000   )
+     freq (    2) =       1.933922 [THz] =      64.508683 [cm-1]
+ ( -0.003630  -0.046128     0.340329  -0.026784    -0.146512   0.011531   )
+ (  0.003630   0.046128     0.340329  -0.026784    -0.146512   0.011531   )
+ (  0.000000  -0.021381     0.314052   0.000000    -0.510523   0.000000   )
+ ( -0.000000   0.021381     0.314052   0.000000    -0.510523   0.000000   )
+     freq (    3) =       3.910004 [THz] =     130.423685 [cm-1]
+ ( -0.036902  -0.468884    -0.017166   0.001351     0.071707  -0.005643   )
+ ( -0.036902  -0.468884     0.017166  -0.001351    -0.071707   0.005643   )
+ ( -0.000000  -0.522645     0.003320  -0.000000     0.012122   0.000000   )
+ ( -0.000000  -0.522645    -0.003320   0.000000    -0.012122   0.000000   )
+     freq (    4) =       3.910112 [THz] =     130.427294 [cm-1]
+ ( -0.041006  -0.521037    -0.003308   0.000260     0.012089  -0.000951   )
+ (  0.041006   0.521037    -0.003308   0.000260     0.012089  -0.000951   )
+ (  0.000000  -0.470327     0.017224   0.000000     0.071953   0.000000   )
+ ( -0.000000   0.470327     0.017224   0.000000     0.071953   0.000000   )
+     freq (    5) =       5.658605 [THz] =     188.750739 [cm-1]
+ (  0.003835   0.048731    -0.406107   0.031961     0.454898  -0.035801   )
+ (  0.003835   0.048731     0.406107  -0.031961    -0.454898   0.035801   )
+ (  0.000000   0.031588    -0.343575   0.000000     0.066410   0.000000   )
+ (  0.000000   0.031588     0.343575  -0.000000    -0.066410   0.000000   )
+     freq (    6) =       5.658730 [THz] =     188.754914 [cm-1]
+ (  0.002480   0.031506     0.342488  -0.026954     0.066199  -0.005210   )
+ ( -0.002480  -0.031506     0.342488  -0.026954     0.066199  -0.005210   )
+ (  0.000000   0.048895     0.407385   0.000000     0.456304   0.000000   )
+ ( -0.000000  -0.048895     0.407385   0.000000     0.456304   0.000000   )
+     freq (    7) =      12.144594 [THz] =     405.100048 [cm-1]
+ ( -0.008582  -0.109049    -0.097873   0.007703     0.644423  -0.050717   )
+ (  0.008582   0.109049    -0.097873   0.007703     0.644423  -0.050717   )
+ ( -0.000000   0.120341     0.146813  -0.000000    -0.156547  -0.000000   )
+ (  0.000000  -0.120341     0.146813  -0.000000    -0.156547   0.000000   )
+     freq (    8) =      12.144740 [THz] =     405.104934 [cm-1]
+ (  0.009445   0.120014    -0.146375   0.011520    -0.156067   0.012283   )
+ (  0.009445   0.120014     0.146375  -0.011520     0.156067  -0.012283   )
+ ( -0.000000  -0.109428     0.098182  -0.000000     0.646396   0.000000   )
+ ( -0.000000  -0.109428    -0.098182   0.000000    -0.646396   0.000000   )
+     freq (    9) =      12.566862 [THz] =     419.185404 [cm-1]
+ ( -0.036099  -0.458679     0.009016  -0.000710    -0.150296   0.011829   )
+ (  0.036099   0.458679     0.009016  -0.000710    -0.150296   0.011829   )
+ ( -0.000000   0.511277    -0.051410   0.000000     0.038110   0.000000   )
+ (  0.000000  -0.511277    -0.051410   0.000000     0.038110   0.000000   )
+     freq (   10) =      12.566870 [THz] =     419.185676 [cm-1]
+ ( -0.040113  -0.509686    -0.051264   0.004035    -0.038007   0.002991   )
+ ( -0.040113  -0.509686     0.051264  -0.004035     0.038007  -0.002991   )
+ (  0.000000   0.460093     0.009050  -0.000000     0.150818   0.000000   )
+ (  0.000000   0.460093    -0.009050   0.000000    -0.150818   0.000000   )
+     freq (   11) =      13.472838 [THz] =     449.405488 [cm-1]
+ ( -0.000600  -0.007624     0.457867  -0.036035     0.004024  -0.000317   )
+ ( -0.000600  -0.007624    -0.457867   0.036035    -0.004024   0.000317   )
+ ( -0.000000  -0.006675    -0.505639   0.000000     0.182399  -0.000000   )
+ ( -0.000000  -0.006675     0.505639  -0.000000    -0.182399   0.000000   )
+     freq (   12) =      13.472915 [THz] =     449.408086 [cm-1]
+ (  0.000523   0.006651    -0.504112   0.039674    -0.181818   0.014309   )
+ ( -0.000523  -0.006651    -0.504112   0.039674    -0.181818   0.014309   )
+ ( -0.000000   0.007651     0.459255   0.000000    -0.004046   0.000000   )
+ (  0.000000  -0.007651     0.459255   0.000000    -0.004046   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0000      0.3582      0.0000
  **************************************************************************
-     freq (    1) =       1.938465 [THz] =      64.660226 [cm-1]
- (  0.000000   0.000000    -0.313862   0.000000    -0.512417   0.000000   )
- (  0.000000   0.000000     0.313862  -0.000000     0.512417  -0.000000   )
- (  0.000000   0.000000    -0.342183   0.000000    -0.147752   0.000000   )
- (  0.000000  -0.000000     0.342183  -0.000000     0.147752   0.000000   )
-     freq (    2) =       1.938596 [THz] =      64.664607 [cm-1]
- (  0.000000   0.000000    -0.342186  -0.000000     0.147753  -0.000000   )
- ( -0.000000  -0.000000    -0.342186   0.000000     0.147753   0.000000   )
- (  0.000000   0.000000    -0.313870  -0.000000     0.512410  -0.000000   )
- ( -0.000000  -0.000000    -0.313870   0.000000     0.512410   0.000000   )
-     freq (    3) =       3.862908 [THz] =     128.852748 [cm-1]
- ( -0.473076  -0.000000    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.473076  -0.000000     0.000000   0.000000     0.000000   0.000000   )
- ( -0.525546  -0.000000    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.525546  -0.000000     0.000000   0.000000    -0.000000   0.000000   )
-     freq (    4) =       3.863027 [THz] =     128.856714 [cm-1]
- (  0.525545   0.000000     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.525545  -0.000000     0.000000  -0.000000     0.000000   0.000000   )
- (  0.473078   0.000000     0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.473078  -0.000000     0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    5) =       5.653604 [THz] =     188.583945 [cm-1]
- ( -0.000000  -0.000000     0.408155   0.000000    -0.459638  -0.000000   )
- ( -0.000000  -0.000000    -0.408155  -0.000000     0.459638   0.000000   )
- ( -0.000000  -0.000000     0.342961   0.000000    -0.067230  -0.000000   )
- ( -0.000000  -0.000000    -0.342961  -0.000000     0.067230   0.000000   )
-     freq (    6) =       5.653948 [THz] =     188.595405 [cm-1]
- (  0.000000   0.000000    -0.342957   0.000000    -0.067222  -0.000000   )
- ( -0.000000  -0.000000    -0.342957  -0.000000    -0.067222   0.000000   )
- (  0.000000   0.000000    -0.408148   0.000000    -0.459649  -0.000000   )
- ( -0.000000  -0.000000    -0.408148  -0.000000    -0.459649   0.000000   )
-     freq (    7) =      12.177224 [THz] =     406.188467 [cm-1]
- ( -0.000000  -0.000000     0.092481   0.000000    -0.665409  -0.000000   )
- (  0.000000   0.000000     0.092481   0.000000    -0.665409  -0.000000   )
- (  0.000000   0.000000    -0.150162  -0.000000     0.161648   0.000000   )
- ( -0.000000  -0.000000    -0.150162  -0.000000     0.161648   0.000000   )
-     freq (    8) =      12.177430 [THz] =     406.195349 [cm-1]
- ( -0.000000   0.000000    -0.150161   0.000000    -0.161655  -0.000000   )
- ( -0.000000   0.000000     0.150161   0.000000     0.161655  -0.000000   )
- (  0.000000   0.000000     0.092491  -0.000000     0.665406   0.000000   )
- (  0.000000  -0.000000    -0.092491  -0.000000    -0.665406   0.000000   )
-     freq (    9) =      12.543828 [THz] =     418.417076 [cm-1]
- ( -0.473078   0.000000    -0.000000   0.000000     0.000000  -0.000000   )
+     freq (    1) =       1.933719 [THz] =      64.501933 [cm-1]
+ ( -0.000000   0.000000    -0.313859   0.000000    -0.512408   0.000000   )
+ ( -0.000000   0.000000     0.313859  -0.000000     0.512408  -0.000000   )
+ ( -0.000000   0.000000    -0.342216   0.000000    -0.147711   0.000000   )
+ ( -0.000000   0.000000     0.342216  -0.000000     0.147711   0.000000   )
+     freq (    2) =       1.934023 [THz] =      64.512076 [cm-1]
+ (  0.000000   0.000000     0.342199   0.000000    -0.147707   0.000000   )
+ ( -0.000000   0.000000     0.342199  -0.000000    -0.147707  -0.000000   )
+ (  0.000000   0.000000     0.313878   0.000000    -0.512409   0.000000   )
+ ( -0.000000   0.000000     0.313878  -0.000000    -0.512409   0.000000   )
+     freq (    3) =       3.863365 [THz] =     128.867995 [cm-1]
+ (  0.473078  -0.000000     0.000000  -0.000000    -0.000000   0.000000   )
  (  0.473078  -0.000000    -0.000000   0.000000     0.000000  -0.000000   )
- (  0.525545  -0.000000     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.525545   0.000000     0.000000  -0.000000    -0.000000   0.000000   )
-     freq (   10) =      12.543836 [THz] =     418.417339 [cm-1]
- ( -0.525546   0.000000     0.000000   0.000000     0.000000  -0.000000   )
- ( -0.525546  -0.000000    -0.000000   0.000000    -0.000000  -0.000000   )
- (  0.473076  -0.000000    -0.000000  -0.000000    -0.000000   0.000000   )
- (  0.473076   0.000000     0.000000  -0.000000     0.000000   0.000000   )
-     freq (   11) =      13.499339 [THz] =     450.289468 [cm-1]
- ( -0.000000  -0.000000     0.460817  -0.000000     0.005428  -0.000000   )
- ( -0.000000  -0.000000    -0.460817  -0.000000    -0.005428  -0.000000   )
- (  0.000000   0.000000    -0.506689   0.000000     0.175740  -0.000000   )
- (  0.000000   0.000000     0.506689   0.000000    -0.175740   0.000000   )
-     freq (   12) =      13.499401 [THz] =     450.291554 [cm-1]
- (  0.000000  -0.000000    -0.506692   0.000000    -0.175732   0.000000   )
- ( -0.000000   0.000000    -0.506692   0.000000    -0.175732   0.000000   )
- ( -0.000000   0.000000     0.460817  -0.000000    -0.005428   0.000000   )
- (  0.000000  -0.000000     0.460817  -0.000000    -0.005428   0.000000   )
+ (  0.525545  -0.000000    -0.000000   0.000000    -0.000000   0.000000   )
+ (  0.525545  -0.000000     0.000000  -0.000000     0.000000   0.000000   )
+     freq (    4) =       3.863484 [THz] =     128.871962 [cm-1]
+ (  0.525550   0.000000    -0.000000   0.000000     0.000000  -0.000000   )
+ ( -0.525550   0.000000    -0.000000  -0.000000     0.000000   0.000000   )
+ (  0.473072   0.000000     0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.473072   0.000000     0.000000   0.000000     0.000000   0.000000   )
+     freq (    5) =       5.654805 [THz] =     188.623980 [cm-1]
+ (  0.000000   0.000000    -0.408142  -0.000000     0.459667   0.000000   )
+ (  0.000000   0.000000     0.408142   0.000000    -0.459667  -0.000000   )
+ (  0.000000   0.000000    -0.342947  -0.000000     0.067183   0.000000   )
+ (  0.000000   0.000000     0.342947   0.000000    -0.067183   0.000000   )
+     freq (    6) =       5.654927 [THz] =     188.628076 [cm-1]
+ ( -0.000000   0.000000     0.342919  -0.000000     0.067177   0.000000   )
+ (  0.000000   0.000000     0.342919   0.000000     0.067177  -0.000000   )
+ ( -0.000000   0.000000     0.408165  -0.000000     0.459668   0.000000   )
+ (  0.000000   0.000000     0.408165   0.000000     0.459668   0.000000   )
+     freq (    7) =      12.177490 [THz] =     406.197350 [cm-1]
+ (  0.000000   0.000000    -0.092574  -0.000000     0.665390   0.000000   )
+ ( -0.000000  -0.000000    -0.092574  -0.000000     0.665390   0.000000   )
+ ( -0.000000  -0.000000     0.150248   0.000000    -0.161594  -0.000000   )
+ (  0.000000   0.000000     0.150248   0.000000    -0.161594   0.000000   )
+     freq (    8) =      12.177647 [THz] =     406.202573 [cm-1]
+ ( -0.000000   0.000000     0.150265  -0.000000     0.161599   0.000000   )
+ ( -0.000000  -0.000000    -0.150265  -0.000000    -0.161599   0.000000   )
+ (  0.000000  -0.000000    -0.092579   0.000000    -0.665383  -0.000000   )
+ (  0.000000   0.000000     0.092579   0.000000     0.665383   0.000000   )
+     freq (    9) =      12.544034 [THz] =     418.423943 [cm-1]
+ ( -0.525545  -0.000000     0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.525545   0.000000    -0.000000   0.000000     0.000000   0.000000   )
+ (  0.473078   0.000000    -0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.473078  -0.000000     0.000000  -0.000000    -0.000000   0.000000   )
+     freq (   10) =      12.544034 [THz] =     418.423948 [cm-1]
+ (  0.473072  -0.000000    -0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.473072   0.000000    -0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.525550   0.000000     0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.525550  -0.000000     0.000000  -0.000000     0.000000   0.000000   )
+     freq (   11) =      13.499412 [THz] =     450.291905 [cm-1]
+ (  0.000000  -0.000000     0.460796  -0.000000     0.005432  -0.000000   )
+ (  0.000000   0.000000    -0.460796  -0.000000    -0.005432  -0.000000   )
+ ( -0.000000   0.000000    -0.506660   0.000000     0.175877  -0.000000   )
+ ( -0.000000  -0.000000     0.506660   0.000000    -0.175877   0.000000   )
+     freq (   12) =      13.499491 [THz] =     450.294563 [cm-1]
+ ( -0.000000   0.000000    -0.506692   0.000000    -0.175860   0.000000   )
+ (  0.000000  -0.000000    -0.506692   0.000000    -0.175860   0.000000   )
+ (  0.000000  -0.000000     0.460768  -0.000000    -0.005442   0.000000   )
+ ( -0.000000   0.000000     0.460768  -0.000000    -0.005442   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0000      0.3403      0.0000
  **************************************************************************
-     freq (    1) =       1.831066 [THz] =      61.077773 [cm-1]
- ( -0.000000   0.000000     0.272424  -0.152528    -0.030521  -0.389439   )
- (  0.000000   0.000000     0.156093   0.270397    -0.225399   0.319045   )
- ( -0.000000   0.000000     0.257210  -0.177021    -0.335502  -0.199677   )
- (  0.000000   0.000000     0.130492   0.283664    -0.390426   0.000000   )
-     freq (    2) =       2.033247 [THz] =      67.821818 [cm-1]
- (  0.000000   0.000000    -0.315757  -0.138596    -0.028263  -0.360858   )
- (  0.000000   0.000000    -0.186618   0.289974     0.175810   0.316398   )
- (  0.000000   0.000000    -0.303808  -0.163099     0.301882  -0.200096   )
- (  0.000000   0.000000    -0.163121   0.303796     0.362176   0.000000   )
-     freq (    3) =       3.712518 [THz] =     123.836256 [cm-1]
- (  0.403664  -0.295032     0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.304917  -0.396250     0.000000   0.000000     0.000000   0.000000   )
- (  0.370989  -0.335229     0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.262294  -0.425692     0.000000   0.000000    -0.000000   0.000000   )
-     freq (    4) =       4.008092 [THz] =     133.695551 [cm-1]
- ( -0.251776   0.431995    -0.000000   0.000000     0.000000   0.000000   )
- ( -0.378410  -0.326828     0.000000   0.000000     0.000000   0.000000   )
- ( -0.295958   0.402987    -0.000000   0.000000     0.000000  -0.000000   )
- ( -0.410778  -0.285045     0.000000   0.000000    -0.000000   0.000000   )
-     freq (    5) =       5.524474 [THz] =     184.276607 [cm-1]
- ( -0.000000  -0.000000     0.277705   0.231735    -0.027227  -0.344390   )
- ( -0.000000  -0.000000     0.200566  -0.300989     0.071578   0.337968   )
- ( -0.000000  -0.000000     0.315466   0.176738     0.330903  -0.097882   )
- (  0.000000  -0.000000     0.252376  -0.258962     0.345077   0.000000   )
-     freq (    6) =       5.780913 [THz] =     192.830490 [cm-1]
- (  0.000000  -0.000000    -0.283788   0.268407    -0.024595  -0.310880   )
- (  0.000000  -0.000000    -0.193532  -0.339298    -0.113883   0.290313   )
- (  0.000000  -0.000000    -0.323398   0.219215    -0.298817  -0.090762   )
- ( -0.000000  -0.000000    -0.245728  -0.303742    -0.312297   0.000000   )
-     freq (    7) =      12.045349 [THz] =     401.789592 [cm-1]
- ( -0.000000   0.000000    -0.131576  -0.036359     0.037926   0.479675   )
- ( -0.000000  -0.000000     0.099909  -0.093018     0.187905   0.442965   )
- (  0.000000  -0.000000     0.100552   0.092389     0.426469  -0.222074   )
- (  0.000000   0.000000    -0.046514   0.128386    -0.480825   0.000000   )
-     freq (    8) =      12.301793 [THz] =     410.343636 [cm-1]
- ( -0.000000  -0.000000    -0.103620   0.038818    -0.038422  -0.485923   )
- ( -0.000000   0.000000     0.074847   0.081498     0.254105  -0.415966   )
- (  0.000000   0.000000     0.075422  -0.080906     0.435001   0.220678   )
- (  0.000000  -0.000000    -0.030658  -0.106274    -0.487776   0.000000   )
-     freq (    9) =      12.535088 [THz] =     418.125537 [cm-1]
- ( -0.319938  -0.384230     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.436273   0.244251    -0.000000  -0.000000    -0.000000   0.000000   )
- (  0.277600   0.415868    -0.000000   0.000000    -0.000000  -0.000000   )
- (  0.408065  -0.288947     0.000000   0.000000     0.000000   0.000000   )
-     freq (   10) =      12.552681 [THz] =     418.712375 [cm-1]
- ( -0.334151   0.371957     0.000000   0.000000     0.000000  -0.000000   )
- ( -0.380336  -0.324581    -0.000000   0.000000    -0.000000  -0.000000   )
- (  0.293862  -0.404520    -0.000000  -0.000000    -0.000000   0.000000   )
- (  0.344699   0.362179     0.000000  -0.000000     0.000000   0.000000   )
-     freq (   11) =      13.498939 [THz] =     450.276138 [cm-1]
- (  0.000000  -0.000000    -0.296820   0.386306     0.008494   0.109720   )
- (  0.000000   0.000000     0.336728   0.352062     0.003382   0.109996   )
- ( -0.000000   0.000000     0.330330  -0.358994    -0.111421   0.012080   )
- ( -0.000000  -0.000000    -0.367100  -0.321298     0.112074   0.000000   )
-     freq (   12) =      13.503090 [THz] =     450.414606 [cm-1]
- (  0.000000   0.000000    -0.329016  -0.351776    -0.010572  -0.135816   )
- (  0.000000  -0.000000     0.339511  -0.341657     0.014678  -0.135433   )
- ( -0.000000  -0.000000     0.361973   0.316717    -0.134514  -0.004073   )
- ( -0.000000   0.000000    -0.371392   0.305617     0.134575   0.000000   )
+     freq (    1) =       1.831449 [THz] =      61.090551 [cm-1]
+ ( -0.000000   0.000000    -0.272554   0.152689     0.030319   0.389437   )
+ (  0.000000   0.000000    -0.155918  -0.270720     0.225465  -0.318977   )
+ ( -0.000000   0.000000    -0.257377   0.177199     0.335071   0.199762   )
+ (  0.000000   0.000000    -0.130330  -0.284001     0.390099   0.000000   )
+     freq (    2) =       2.025155 [THz] =      67.551890 [cm-1]
+ (  0.000000   0.000000     0.315546   0.138516     0.028054   0.360920   )
+ ( -0.000000   0.000000     0.186836  -0.289566    -0.175637  -0.316547   )
+ (  0.000000   0.000000     0.303562   0.163057    -0.302451   0.199949   )
+ ( -0.000000   0.000000     0.163306  -0.303429    -0.362568   0.000000   )
+     freq (    3) =       3.713401 [THz] =     123.865733 [cm-1]
+ (  0.434555  -0.247293     0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.257958  -0.428310    -0.000000   0.000000     0.000000  -0.000000   )
+ (  0.406650  -0.290936     0.000000   0.000000     0.000000   0.000000   )
+ ( -0.212265  -0.452716     0.000000  -0.000000     0.000000   0.000000   )
+     freq (    4) =       4.008241 [THz] =     133.700545 [cm-1]
+ (  0.458735   0.198936    -0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.279801   0.414397    -0.000000  -0.000000     0.000000   0.000000   )
+ (  0.435145   0.246242     0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.234474   0.441598     0.000000   0.000000     0.000000   0.000000   )
+     freq (    5) =       5.523998 [THz] =     184.260753 [cm-1]
+ ( -0.000000  -0.000000     0.277840   0.231848    -0.027125  -0.344045   )
+ (  0.000000  -0.000000     0.200983  -0.300923     0.071220   0.337684   )
+ ( -0.000000  -0.000000     0.315670   0.176905     0.330907  -0.097501   )
+ (  0.000000  -0.000000     0.252799  -0.258911     0.344972   0.000000   )
+     freq (    6) =       5.782823 [THz] =     192.894202 [cm-1]
+ (  0.000000  -0.000000    -0.283629   0.268347    -0.024540  -0.311242   )
+ ( -0.000000  -0.000000    -0.193175  -0.339321    -0.114127   0.290601   )
+ (  0.000000  -0.000000    -0.323252   0.219105    -0.298822  -0.090977   )
+ ( -0.000000  -0.000000    -0.245423  -0.303754    -0.312365   0.000000   )
+     freq (    7) =      12.045258 [THz] =     401.786552 [cm-1]
+ (  0.000000  -0.000000    -0.131635  -0.036396     0.037879   0.479621   )
+ (  0.000000  -0.000000     0.100000  -0.093019     0.187655   0.443009   )
+ ( -0.000000  -0.000000     0.100556   0.092447     0.426626  -0.221830   )
+ ( -0.000000   0.000000    -0.046568   0.128411    -0.480851   0.000000   )
+     freq (    8) =      12.302349 [THz] =     410.362183 [cm-1]
+ (  0.000000  -0.000000    -0.103717   0.038895    -0.038380  -0.485942   )
+ (  0.000000   0.000000     0.074873   0.081633     0.254205  -0.415924   )
+ ( -0.000000   0.000000     0.075541  -0.080956     0.434870   0.220781   )
+ ( -0.000000  -0.000000    -0.030709  -0.106383    -0.487705   0.000000   )
+     freq (    9) =      12.535297 [THz] =     418.132497 [cm-1]
+ (  0.397694   0.303052    -0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.370847  -0.335371     0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.363475  -0.343343     0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.333366   0.372648    -0.000000   0.000000     0.000000   0.000000   )
+     freq (   10) =      12.552882 [THz] =     418.719080 [cm-1]
+ ( -0.401355   0.298173     0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.308108  -0.393780    -0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.368361  -0.338108    -0.000000   0.000000     0.000000   0.000000   )
+ (  0.265718   0.423557     0.000000   0.000000    -0.000000   0.000000   )
+     freq (   11) =      13.499019 [THz] =     450.278802 [cm-1]
+ ( -0.000000   0.000000    -0.297677   0.385507     0.008450   0.109564   )
+ ( -0.000000  -0.000000     0.337236   0.351424     0.003328   0.109839   )
+ (  0.000000  -0.000000     0.331233  -0.358231    -0.111837   0.012042   )
+ (  0.000000   0.000000    -0.367679  -0.320713     0.112483   0.000000   )
+     freq (   12) =      13.503140 [THz] =     450.416282 [cm-1]
+ (  0.000000   0.000000     0.328206   0.352663     0.010554   0.136092   )
+ (  0.000000  -0.000000    -0.338983   0.342317    -0.014769   0.135700   )
+ ( -0.000000  -0.000000    -0.361106  -0.317517     0.134331   0.004167   )
+ ( -0.000000   0.000000     0.370778  -0.306167    -0.134395   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0000      0.3224      0.0000
  **************************************************************************
-     freq (    1) =       1.713695 [THz] =      57.162717 [cm-1]
- (  0.000000  -0.000000    -0.251188   0.157498     0.062925   0.397718   )
- ( -0.000000  -0.000000    -0.142097  -0.260211     0.249365  -0.316159   )
- (  0.000000  -0.000000    -0.234715   0.181156     0.351147   0.196841   )
- ( -0.000000  -0.000000    -0.116159  -0.272793     0.402555   0.000000   )
-     freq (    2) =       2.112458 [THz] =      70.464011 [cm-1]
- ( -0.000000   0.000000    -0.337664  -0.129632    -0.053921  -0.340931   )
- (  0.000000   0.000000    -0.202695   0.299560     0.150913   0.310430   )
- (  0.000000   0.000000    -0.327621  -0.153235     0.283137  -0.197621   )
- (  0.000000   0.000000    -0.180951   0.313167     0.345283   0.000000   )
-     freq (    3) =       3.556738 [THz] =     118.639993 [cm-1]
- (  0.410579  -0.285339     0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.262124  -0.425776    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.379474  -0.325585     0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.217515  -0.450215     0.000000   0.000000    -0.000000   0.000000   )
-     freq (    4) =       4.147944 [THz] =     138.360530 [cm-1]
- ( -0.486927   0.113613    -0.000000  -0.000000    -0.000000   0.000000   )
- (  0.016999  -0.499717     0.000000   0.000000    -0.000000   0.000000   )
- ( -0.496200   0.061479    -0.000000   0.000000     0.000000   0.000000   )
- ( -0.035943  -0.498701    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    5) =       5.395105 [THz] =     179.961328 [cm-1]
- (  0.000000   0.000000    -0.271554  -0.211977     0.056765   0.358024   )
- ( -0.000000   0.000000    -0.200784   0.279932    -0.046466  -0.359506   )
- (  0.000000   0.000000    -0.307734  -0.154735    -0.347628   0.102140   )
- ( -0.000000   0.000000    -0.251632   0.235211    -0.362323   0.000000   )
-     freq (    6) =       5.903859 [THz] =     196.931541 [cm-1]
- ( -0.000000   0.000000     0.284083  -0.285709     0.046360   0.292291   )
- ( -0.000000   0.000000     0.186457   0.357165     0.131043  -0.265350   )
- ( -0.000000  -0.000000     0.323757  -0.239884     0.282824   0.087927   )
- (  0.000000   0.000000     0.237946   0.325185     0.296177   0.000000   )
-     freq (    7) =      11.908478 [THz] =     397.224069 [cm-1]
- ( -0.000000   0.000000    -0.142513  -0.032932     0.074891   0.472309   )
- ( -0.000000  -0.000000     0.111266  -0.094945     0.151365   0.453622   )
- (  0.000000  -0.000000     0.111176   0.095083     0.424168  -0.220459   )
- (  0.000000   0.000000    -0.054798   0.135640    -0.478038   0.000000   )
-     freq (    8) =      12.416196 [THz] =     414.159725 [cm-1]
- (  0.000000   0.000000     0.086768  -0.036988     0.076886   0.484886   )
- (  0.000000  -0.000000    -0.061380  -0.071619    -0.283864   0.400559   )
- ( -0.000000  -0.000000    -0.061169   0.071772    -0.440216  -0.217702   )
- ( -0.000000   0.000000     0.023015   0.091450     0.491105   0.000000   )
-     freq (    9) =      12.526524 [THz] =     417.839848 [cm-1]
- ( -0.324877  -0.380074     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.451475   0.214876    -0.000000  -0.000000    -0.000000   0.000000   )
- (  0.282858   0.412298    -0.000000   0.000000    -0.000000  -0.000000   )
- (  0.426217  -0.261415     0.000000   0.000000     0.000000   0.000000   )
-     freq (   10) =      12.561576 [THz] =     419.009085 [cm-1]
- ( -0.354795   0.352306     0.000000   0.000000     0.000000   0.000000   )
- ( -0.332151  -0.373731    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.317167  -0.386530    -0.000000  -0.000000    -0.000000  -0.000000   )
- (  0.292464   0.405544     0.000000  -0.000000     0.000000   0.000000   )
-     freq (   11) =      13.502566 [THz] =     450.397123 [cm-1]
- (  0.000000  -0.000000    -0.269147   0.410136     0.014734   0.093834   )
- (  0.000000   0.000000     0.337843   0.355688     0.002201   0.094958   )
- ( -0.000000   0.000000     0.302171  -0.386968    -0.094766   0.017139   )
- ( -0.000000  -0.000000    -0.366216  -0.327013     0.096304   0.000000   )
-     freq (   12) =      13.509209 [THz] =     450.618719 [cm-1]
- (  0.000000   0.000000    -0.344607  -0.332524    -0.022587  -0.143145   )
- (  0.000000  -0.000000     0.347196  -0.329819     0.023705  -0.142964   )
- ( -0.000000  -0.000000     0.376990   0.294620    -0.144048  -0.001126   )
- ( -0.000000   0.000000    -0.379282   0.291663     0.144052   0.000000   )
+     freq (    1) =       1.719945 [THz] =      57.371200 [cm-1]
+ ( -0.000000   0.000000    -0.251435   0.157697     0.062777   0.397589   )
+ (  0.000000   0.000000    -0.142002  -0.260621     0.249432  -0.315914   )
+ ( -0.000000   0.000000    -0.235003   0.181358     0.350690   0.196962   )
+ (  0.000000   0.000000    -0.116088  -0.273204     0.402216   0.000000   )
+     freq (    2) =       2.102994 [THz] =      70.148320 [cm-1]
+ (  0.000000   0.000000     0.337204   0.129576     0.053833   0.341301   )
+ ( -0.000000   0.000000     0.202800  -0.298945    -0.150729  -0.310910   )
+ (  0.000000   0.000000     0.327119   0.153246    -0.283919   0.197531   )
+ ( -0.000000   0.000000     0.181005  -0.312616    -0.345873   0.000000   )
+     freq (    3) =       3.558108 [THz] =     118.685706 [cm-1]
+ (  0.415608  -0.277969     0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.254487  -0.430388     0.000000   0.000000     0.000000  -0.000000   )
+ (  0.385224  -0.318755     0.000000   0.000000     0.000000   0.000000   )
+ ( -0.209452  -0.454019     0.000000   0.000000     0.000000   0.000000   )
+     freq (    4) =       4.147937 [THz] =     138.360283 [cm-1]
+ (  0.470691   0.168697    -0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.285363   0.410581    -0.000000   0.000000     0.000000   0.000000   )
+ (  0.450190   0.217532    -0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.240322   0.438447     0.000000   0.000000     0.000000   0.000000   )
+     freq (    5) =       5.392606 [THz] =     179.877972 [cm-1]
+ ( -0.000000  -0.000000     0.271846   0.212318    -0.056656  -0.357538   )
+ (  0.000000  -0.000000     0.201372  -0.280051     0.045914   0.359075   )
+ ( -0.000000  -0.000000     0.308072   0.155159     0.347400  -0.101528   )
+ (  0.000000  -0.000000     0.252178  -0.235348     0.361932   0.000000   )
+     freq (    6) =       5.905810 [THz] =     196.996615 [cm-1]
+ (  0.000000  -0.000000    -0.283966   0.285481    -0.046384  -0.292698   )
+ ( -0.000000  -0.000000    -0.186065  -0.357094    -0.131445   0.265604   )
+ (  0.000000  -0.000000    -0.323661   0.239612    -0.282980  -0.088277   )
+ ( -0.000000  -0.000000    -0.237619  -0.325127    -0.296429   0.000000   )
+     freq (    7) =      11.908113 [THz] =     397.211880 [cm-1]
+ (  0.000000  -0.000000    -0.142537  -0.032962     0.074867   0.472285   )
+ (  0.000000   0.000000     0.111354  -0.094886     0.150987   0.453719   )
+ ( -0.000000  -0.000000     0.111123   0.095157     0.424370  -0.220103   )
+ ( -0.000000   0.000000    -0.054833   0.135634    -0.478054   0.000000   )
+     freq (    8) =      12.416977 [THz] =     414.185763 [cm-1]
+ ( -0.000000   0.000000     0.086870  -0.037075     0.076865   0.484888   )
+ ( -0.000000  -0.000000    -0.061394  -0.071776    -0.284066   0.400414   )
+ (  0.000000  -0.000000    -0.061315   0.071811    -0.440054  -0.217923   )
+ (  0.000000   0.000000     0.023078   0.091563     0.491058   0.000000   )
+     freq (    9) =      12.526743 [THz] =     417.847176 [cm-1]
+ (  0.399130   0.301164    -0.000000  -0.000000    -0.000000  -0.000000   )
+ (  0.394662  -0.306995     0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.365027  -0.341688     0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.359968   0.347014    -0.000000   0.000000     0.000000   0.000000   )
+     freq (   10) =      12.561782 [THz] =     419.015952 [cm-1]
+ ( -0.402043   0.297239     0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.274460  -0.417925    -0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.369783  -0.336558    -0.000000   0.000000     0.000000   0.000000   )
+ (  0.230594   0.443663     0.000000   0.000000    -0.000000   0.000000   )
+     freq (   11) =      13.502616 [THz] =     450.398779 [cm-1]
+ (  0.000000  -0.000000     0.269854  -0.409589    -0.014702  -0.093797   )
+ (  0.000000   0.000000    -0.337986  -0.355457    -0.002105  -0.094919   )
+ ( -0.000000   0.000000    -0.302887   0.386427     0.095099  -0.017074   )
+ ( -0.000000  -0.000000     0.366406   0.326822    -0.096620   0.000000   )
+     freq (   12) =      13.509200 [THz] =     450.618417 [cm-1]
+ ( -0.000000  -0.000000    -0.344088  -0.333160    -0.022576  -0.143265   )
+ ( -0.000000   0.000000     0.346975  -0.330152     0.023823  -0.143063   )
+ (  0.000000   0.000000     0.376443   0.295201    -0.143940  -0.001253   )
+ (  0.000000  -0.000000    -0.378999   0.291912     0.143945   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0000      0.3044      0.0000
  **************************************************************************
-     freq (    1) =       1.589272 [THz] =      53.012419 [cm-1]
- ( -0.000000   0.000000     0.230215  -0.161179    -0.096503  -0.402171   )
- (  0.000000   0.000000     0.128709   0.249823    -0.272636   0.311005   )
- ( -0.000000   0.000000     0.212820  -0.183551    -0.365960  -0.192504   )
- (  0.000000   0.000000     0.102900   0.261525    -0.413503   0.000000   )
-     freq (    2) =       2.173557 [THz] =      72.502069 [cm-1]
- ( -0.000000   0.000000    -0.359601  -0.119086    -0.076117  -0.317309   )
- (  0.000000  -0.000000    -0.219383   0.308813     0.126437   0.300819   )
- ( -0.000000   0.000000    -0.351521  -0.141152     0.263099  -0.193172   )
- (  0.000000   0.000000    -0.199811   0.321818     0.326399   0.000000   )
-     freq (    3) =       3.395677 [THz] =     113.267577 [cm-1]
- (  0.405614  -0.292357     0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.234496  -0.441596    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.374617  -0.331159     0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.189535  -0.462689     0.000000   0.000000    -0.000000   0.000000   )
-     freq (    4) =       4.282619 [THz] =     142.852788 [cm-1]
- ( -0.492963   0.083623    -0.000000  -0.000000     0.000000   0.000000   )
- (  0.086211  -0.492517     0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.499020   0.031210    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.033830  -0.498849    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    5) =       5.267772 [THz] =     175.713954 [cm-1]
- (  0.000000   0.000000    -0.262780  -0.191673     0.088700   0.369309   )
- (  0.000000   0.000000    -0.198182   0.257906    -0.018870  -0.379343   )
- (  0.000000   0.000000    -0.296942  -0.132648    -0.364350   0.106911   )
- ( -0.000000   0.000000    -0.247581   0.210888    -0.379712   0.000000   )
-     freq (    6) =       6.020742 [THz] =     200.830336 [cm-1]
- ( -0.000000   0.000000     0.282990  -0.302146     0.065479   0.272548   )
- ( -0.000000   0.000000     0.177684   0.373904     0.145273  -0.239720   )
- ( -0.000000  -0.000000     0.322191  -0.259977     0.267175   0.085303   )
- (  0.000000   0.000000     0.227854   0.345656     0.280462   0.000000   )
-     freq (    7) =      11.769215 [THz] =     392.578740 [cm-1]
- ( -0.000000   0.000000    -0.151503  -0.028682     0.111098   0.462528   )
- ( -0.000000  -0.000000     0.121603  -0.094808     0.112784   0.462119   )
- (  0.000000  -0.000000     0.120574   0.096135     0.422899  -0.217545   )
- (  0.000000   0.000000    -0.063244   0.140643    -0.475573   0.000000   )
-     freq (    8) =      12.518224 [THz] =     417.562994 [cm-1]
- ( -0.334618  -0.371533    -0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.462117   0.190927     0.000000   0.000000     0.000000  -0.000000   )
- (  0.293597   0.404716     0.000000  -0.000000     0.000000   0.000000   )
- (  0.439415  -0.238555    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    9) =      12.518300 [THz] =     417.565551 [cm-1]
- (  0.000000   0.000000    -0.068662   0.032738    -0.115405  -0.480464   )
- (  0.000000  -0.000000     0.047848   0.059134     0.311214  -0.383810   )
- ( -0.000000  -0.000000     0.046360  -0.060290     0.445973   0.213011   )
- ( -0.000000   0.000000    -0.015849  -0.074384    -0.494232   0.000000   )
-     freq (   10) =      12.570475 [THz] =     419.305919 [cm-1]
- ( -0.379711   0.325290     0.000000   0.000000     0.000000   0.000000   )
- ( -0.270622  -0.420425    -0.000000  -0.000000    -0.000000   0.000000   )
- (  0.345577  -0.361362    -0.000000  -0.000000    -0.000000  -0.000000   )
- (  0.227586   0.445209     0.000000   0.000000     0.000000   0.000000   )
-     freq (   11) =      13.510756 [THz] =     450.670305 [cm-1]
- ( -0.000000   0.000000     0.232694  -0.435309    -0.017936  -0.075603   )
- ( -0.000000  -0.000000    -0.346400  -0.351635    -0.004199  -0.077588   )
- (  0.000000  -0.000000    -0.265181   0.416816     0.075920  -0.022407   )
- (  0.000000   0.000000     0.372323   0.324702    -0.079158   0.000000   )
-     freq (   12) =      13.516828 [THz] =     450.872864 [cm-1]
- (  0.000000   0.000000    -0.357514  -0.315187    -0.035423  -0.148016   )
- (  0.000000  -0.000000     0.355228  -0.317761     0.034353  -0.148268   )
- ( -0.000000  -0.000000     0.388806   0.274898    -0.151451   0.001094   )
- ( -0.000000   0.000000    -0.386810   0.277699     0.151455   0.000000   )
+     freq (    1) =       1.601217 [THz] =      53.410845 [cm-1]
+ ( -0.000000  -0.000000     0.230467  -0.161400    -0.096361  -0.402040   )
+ (  0.000000   0.000000     0.128607   0.250251    -0.272728   0.310711   )
+ ( -0.000000   0.000000     0.213118  -0.183769    -0.365508  -0.192684   )
+ (  0.000000   0.000000     0.102827   0.261948    -0.413186   0.000000   )
+     freq (    2) =       2.164822 [THz] =      72.210679 [cm-1]
+ ( -0.000000  -0.000000    -0.358995  -0.119089    -0.076113  -0.317876   )
+ (  0.000000  -0.000000    -0.219465   0.308050     0.126216   0.301509   )
+ ( -0.000000  -0.000000    -0.350871  -0.141240     0.264082  -0.193141   )
+ (  0.000000  -0.000000    -0.199831   0.321133     0.327174   0.000000   )
+     freq (    3) =       3.397513 [THz] =     113.328836 [cm-1]
+ (  0.144913  -0.478539     0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.454394  -0.208628     0.000000   0.000000    -0.000000  -0.000000   )
+ (  0.096735  -0.490554    -0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.431462  -0.252669     0.000000   0.000000     0.000000   0.000000   )
+     freq (    4) =       4.282607 [THz] =     142.852385 [cm-1]
+ (  0.495968   0.063434    -0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.225791   0.446124    -0.000000   0.000000     0.000000   0.000000   )
+ (  0.486503   0.115353    -0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.177506   0.467422     0.000000   0.000000     0.000000   0.000000   )
+     freq (    5) =       5.263333 [THz] =     175.565876 [cm-1]
+ (  0.000000   0.000000    -0.263238  -0.192124     0.088546   0.368737   )
+ (  0.000000   0.000000    -0.198921   0.258140    -0.018231  -0.378781   )
+ (  0.000000  -0.000000    -0.297435  -0.133208    -0.364012   0.106159   )
+ ( -0.000000  -0.000000    -0.248245   0.211155    -0.379176   0.000000   )
+     freq (    6) =       6.022117 [THz] =     200.876209 [cm-1]
+ ( -0.000000  -0.000000     0.282937  -0.301862     0.065548   0.272945   )
+ (  0.000000   0.000000     0.177288   0.373823     0.145737  -0.239908   )
+ ( -0.000000   0.000000     0.322153  -0.259661     0.267355   0.085702   )
+ ( -0.000000   0.000000     0.227514   0.345606     0.280756   0.000000   )
+     freq (    7) =      11.768696 [THz] =     392.561429 [cm-1]
+ ( -0.000000   0.000000     0.151498   0.028707    -0.111083  -0.462520   )
+ ( -0.000000  -0.000000    -0.121681   0.094707    -0.112335  -0.462217   )
+ ( -0.000000   0.000000    -0.120482  -0.096216    -0.423132   0.217133   )
+ ( -0.000000  -0.000000     0.063264  -0.140609     0.475591   0.000000   )
+     freq (    8) =      12.518456 [THz] =     417.570755 [cm-1]
+ (  0.334168   0.371939     0.000000  -0.000000     0.000000   0.000000   )
+ (  0.462382  -0.190287    -0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.293095  -0.405079    -0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.439738   0.237957     0.000000   0.000000     0.000000   0.000000   )
+     freq (    9) =      12.519165 [THz] =     417.594389 [cm-1]
+ ( -0.000000  -0.000000     0.068745  -0.032823     0.115391   0.480468   )
+ ( -0.000000   0.000000    -0.047845  -0.059280    -0.311470   0.383602   )
+ (  0.000000   0.000000    -0.046501   0.060318    -0.445794  -0.213307   )
+ (  0.000000  -0.000000     0.015912   0.074481     0.494198   0.000000   )
+     freq (   10) =      12.570691 [THz] =     419.313105 [cm-1]
+ ( -0.400780   0.298934     0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.241575  -0.437753    -0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.369175  -0.337230     0.000000   0.000000     0.000000   0.000000   )
+ (  0.196976   0.459580    -0.000000   0.000000    -0.000000   0.000000   )
+     freq (   11) =      13.510760 [THz] =     450.670433 [cm-1]
+ ( -0.000000   0.000000    -0.233649   0.434727     0.017874   0.075542   )
+ ( -0.000000  -0.000000     0.346411   0.351538     0.004078   0.077521   )
+ (  0.000000  -0.000000     0.266131  -0.416237    -0.076265   0.022334   )
+ (  0.000000   0.000000    -0.372387  -0.324664     0.079468   0.000000   )
+     freq (   12) =      13.516746 [THz] =     450.870113 [cm-1]
+ ( -0.000000   0.000000     0.357008   0.315882     0.035403   0.148085   )
+ ( -0.000000  -0.000000    -0.355027   0.318106    -0.034477   0.148304   )
+ ( -0.000000   0.000000    -0.388271  -0.275546     0.151330  -0.000945   )
+ ( -0.000000  -0.000000     0.386542  -0.277966    -0.151333   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0000      0.2865      0.0000
  **************************************************************************
-     freq (    1) =       1.460577 [THz] =      48.719609 [cm-1]
- ( -0.000000   0.000000     0.209518  -0.163501    -0.130845  -0.402839   )
- (  0.000000   0.000000     0.115914   0.239153    -0.295120   0.303817   )
- ( -0.000000   0.000000     0.191573  -0.184217    -0.380054  -0.186795   )
- (  0.000000   0.000000     0.090672   0.249829    -0.423478   0.000000   )
-     freq (    2) =       2.214151 [THz] =      73.856136 [cm-1]
- (  0.000000  -0.000000     0.381307   0.106725     0.094278   0.290349   )
- ( -0.000000   0.000000     0.236438  -0.317619    -0.102957  -0.287385   )
- (  0.000000  -0.000000     0.375159   0.126642    -0.241607   0.186730   )
- ( -0.000000  -0.000000     0.219394  -0.329620    -0.305355   0.000000   )
-     freq (    3) =       3.229431 [THz] =     107.722236 [cm-1]
- (  0.395735  -0.305600     0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.212868  -0.452420    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.364470  -0.342293     0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.168312  -0.470823    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    4) =       4.412228 [THz] =     147.176096 [cm-1]
- ( -0.475632   0.154206     0.000000  -0.000000     0.000000   0.000000   )
- (  0.052575  -0.497233     0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.489124   0.103695     0.000000   0.000000     0.000000   0.000000   )
- (  0.000366  -0.499995    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    5) =       5.144506 [THz] =     171.602236 [cm-1]
- ( -0.000000  -0.000000     0.251127   0.171035    -0.122743  -0.377690   )
- ( -0.000000  -0.000000     0.192674  -0.234934    -0.011205   0.396976   )
- (  0.000000  -0.000000     0.282903   0.110760     0.380942  -0.112020   )
- ( -0.000000  -0.000000     0.240164  -0.186073     0.397071   0.000000   )
-     freq (    6) =       6.129909 [THz] =     204.471747 [cm-1]
- ( -0.000000  -0.000000    -0.280653   0.317842    -0.081891  -0.251922   )
- (  0.000000  -0.000000    -0.167404  -0.389571    -0.156443   0.213767   )
- (  0.000000   0.000000    -0.318840   0.279545    -0.251774  -0.082733   )
- ( -0.000000   0.000000    -0.215638  -0.365109    -0.265019   0.000000   )
-     freq (    7) =      11.629814 [THz] =     387.928840 [cm-1]
- ( -0.000000   0.000000    -0.158747  -0.023997     0.146376   0.450371   )
- ( -0.000000  -0.000000     0.130894  -0.092970     0.072319   0.468006   )
- (  0.000000  -0.000000     0.128867   0.095776     0.422663  -0.213400   )
- (  0.000000   0.000000    -0.071870   0.143578    -0.473481   0.000000   )
-     freq (    8) =      12.510276 [THz] =     417.297895 [cm-1]
- ( -0.347253  -0.359755    -0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.469925   0.170819     0.000000   0.000000     0.000000  -0.000000   )
- (  0.307779   0.394036     0.000000  -0.000000     0.000000   0.000000   )
- (  0.449504  -0.218948    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    9) =      12.579347 [THz] =     419.601843 [cm-1]
- ( -0.400543   0.299258    -0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.205547  -0.455785     0.000000   0.000000     0.000000  -0.000000   )
- (  0.369877  -0.336454     0.000000  -0.000000     0.000000   0.000000   )
- (  0.160705   0.473481     0.000000  -0.000000    -0.000000   0.000000   )
-     freq (   10) =      12.606443 [THz] =     420.505660 [cm-1]
- ( -0.000000  -0.000000     0.050186  -0.026203     0.153539   0.472425   )
- ( -0.000000  -0.000000    -0.034741  -0.044702    -0.336119   0.365764   )
- (  0.000000   0.000000    -0.031808   0.046822    -0.451810  -0.206637   )
- (  0.000000   0.000000     0.009452   0.055810     0.496821   0.000000   )
-     freq (   11) =      13.523603 [THz] =     451.098850 [cm-1]
- ( -0.000000   0.000000     0.187451  -0.458743    -0.016564  -0.055003   )
- ( -0.000000  -0.000000    -0.367169  -0.332821    -0.008811  -0.056763   )
- (  0.000000  -0.000000    -0.219554   0.446014     0.056935  -0.027258   )
- (  0.000000   0.000000     0.390629   0.307477    -0.063123   0.000000   )
-     freq (   12) =      13.525121 [THz] =     451.149462 [cm-1]
- (  0.000000   0.000000    -0.365246  -0.304152    -0.048581  -0.151143   )
- (  0.000000  -0.000000     0.360614  -0.309629     0.046295  -0.151859   )
- ( -0.000000  -0.000000     0.394715   0.261838    -0.156583   0.002363   )
- ( -0.000000   0.000000    -0.390718   0.267765     0.156601   0.000000   )
+     freq (    1) =       1.476968 [THz] =      49.266358 [cm-1]
+ (  0.000000  -0.000000    -0.209696   0.163702     0.130720   0.402768   )
+ ( -0.000000  -0.000000    -0.115778  -0.239512     0.295239  -0.303553   )
+ (  0.000000  -0.000000    -0.191795   0.184413     0.379672   0.187015   )
+ ( -0.000000  -0.000000    -0.090567  -0.250182     0.423233   0.000000   )
+     freq (    2) =       2.207853 [THz] =      73.646065 [cm-1]
+ ( -0.000000   0.000000    -0.380715  -0.106814    -0.094328  -0.290951   )
+ (  0.000000   0.000000    -0.236542   0.316862     0.102716   0.288096   )
+ (  0.000000   0.000000    -0.374531  -0.126814     0.242622  -0.186750   )
+ (  0.000000   0.000000    -0.219443   0.328938     0.306171   0.000000   )
+     freq (    3) =       3.231621 [THz] =     107.795270 [cm-1]
+ ( -0.424480   0.264229    -0.000000   0.000000     0.000000   0.000000   )
+ (  0.166265   0.471547    -0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.397067   0.303870     0.000000   0.000000     0.000000   0.000000   )
+ (  0.120092   0.485363     0.000000  -0.000000     0.000000   0.000000   )
+     freq (    4) =       4.412341 [THz] =     147.179843 [cm-1]
+ (  0.446218   0.225604    -0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.387586   0.315888    -0.000000   0.000000     0.000000  -0.000000   )
+ (  0.420202   0.270966    -0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.352463   0.354629    -0.000000   0.000000    -0.000000   0.000000   )
+     freq (    5) =       5.138935 [THz] =     171.416420 [cm-1]
+ (  0.000000   0.000000     0.251657   0.171460    -0.122565  -0.377169   )
+ ( -0.000000   0.000000     0.193420  -0.235199    -0.011782   0.396409   )
+ (  0.000000   0.000000     0.283458   0.111301     0.380615  -0.111297   )
+ ( -0.000000   0.000000     0.240827  -0.186383     0.396553   0.000000   )
+     freq (    6) =       6.130371 [THz] =     204.487163 [cm-1]
+ (  0.000000  -0.000000     0.280672  -0.317580     0.081974   0.252234   )
+ (  0.000000  -0.000000     0.167062   0.389518     0.156862  -0.213860   )
+ (  0.000000  -0.000000     0.318861  -0.279272     0.251903   0.083092   )
+ ( -0.000000  -0.000000     0.215330   0.365100     0.265253   0.000000   )
+     freq (    7) =      11.629297 [THz] =     387.911578 [cm-1]
+ ( -0.000000  -0.000000    -0.158723  -0.024018     0.146367   0.450373   )
+ ( -0.000000   0.000000     0.130950  -0.092854     0.071888   0.468071   )
+ (  0.000000   0.000000     0.128759   0.095849     0.422884  -0.213013   )
+ (  0.000000  -0.000000    -0.071875   0.143527    -0.473503   0.000000   )
+     freq (    8) =      12.510521 [THz] =     417.306064 [cm-1]
+ (  0.182665   0.465448     0.000000   0.000000    -0.000000   0.000000   )
+ (  0.499497   0.022600    -0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.133049  -0.481965    -0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.499110   0.029691     0.000000  -0.000000     0.000000   0.000000   )
+     freq (    9) =      12.579574 [THz] =     419.609433 [cm-1]
+ ( -0.385138   0.318830     0.000000   0.000000     0.000000   0.000000   )
+ ( -0.227929  -0.445008    -0.000000  -0.000000    -0.000000   0.000000   )
+ (  0.352675  -0.354453     0.000000   0.000000    -0.000000  -0.000000   )
+ (  0.184038   0.464916    -0.000000   0.000000     0.000000   0.000000   )
+     freq (   10) =      12.607235 [THz] =     420.532077 [cm-1]
+ ( -0.000000   0.000000    -0.050230   0.026266    -0.153530  -0.472434   )
+ ( -0.000000  -0.000000     0.034723   0.044803     0.336376  -0.365537   )
+ (  0.000000  -0.000000     0.031912  -0.046830     0.451643   0.206950   )
+ (  0.000000   0.000000    -0.009503  -0.055867    -0.496800   0.000000   )
+     freq (   11) =      13.523562 [THz] =     451.097486 [cm-1]
+ ( -0.000000  -0.000000    -0.191940   0.456596     0.015922   0.054265   )
+ ( -0.000000   0.000000     0.367591   0.331960     0.008615   0.055893   )
+ ( -0.000000  -0.000000     0.224093  -0.444014    -0.058083   0.027227   )
+ ( -0.000000   0.000000    -0.391364  -0.306921     0.064148   0.000000   )
+     freq (   12) =      13.524968 [THz] =     451.144384 [cm-1]
+ ( -0.000000  -0.000000     0.363246   0.307020     0.048502   0.151471   )
+ ( -0.000000   0.000000    -0.359119   0.311837    -0.046478   0.152105   )
+ (  0.000000   0.000000    -0.392556  -0.264586     0.156156  -0.002083   )
+ (  0.000000  -0.000000     0.388992  -0.269798    -0.156170   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0000      0.2686      0.0000
  **************************************************************************
-     freq (    1) =       1.330227 [THz] =      44.371606 [cm-1]
- (  0.000000  -0.000000    -0.189123   0.164380     0.165555   0.399796   )
- ( -0.000000  -0.000000    -0.103671  -0.228124     0.316773  -0.294788   )
- (  0.000000  -0.000000    -0.171017   0.183157     0.393480   0.179854   )
- ( -0.000000  -0.000000    -0.079398  -0.237675     0.432636   0.000000   )
-     freq (    2) =       2.232128 [THz] =      74.455775 [cm-1]
- ( -0.000000   0.000000    -0.402396  -0.092239    -0.107870  -0.260593   )
- (  0.000000  -0.000000    -0.253523   0.325817     0.081120   0.270119   )
- ( -0.000000   0.000000    -0.398053  -0.109463     0.218627  -0.178323   )
- (  0.000000   0.000000    -0.239271   0.336419     0.282129   0.000000   )
-     freq (    3) =       3.058136 [THz] =     102.008423 [cm-1]
- (  0.383659  -0.320630     0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.193060  -0.461222    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.352210  -0.354895     0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.149370  -0.477169    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    4) =       4.536879 [THz] =     151.334006 [cm-1]
- ( -0.235625   0.441006     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.275795  -0.417064    -0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.279739   0.414416     0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.317233  -0.386469    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    5) =       5.027184 [THz] =     167.688822 [cm-1]
- ( -0.000000   0.000000    -0.236444  -0.150395     0.158491   0.382594   )
- (  0.000000   0.000000    -0.184217   0.211160     0.043738  -0.411806   )
- ( -0.000000  -0.000000    -0.265528  -0.089481    -0.397157   0.117185   )
- (  0.000000  -0.000000    -0.229351   0.160967    -0.414084   0.000000   )
-     freq (    6) =       6.229988 [THz] =     207.810026 [cm-1]
- ( -0.000000  -0.000000    -0.277170   0.332906    -0.095560  -0.230626   )
- (  0.000000  -0.000000    -0.155843  -0.404182    -0.164439   0.187829   )
- (  0.000000   0.000000    -0.313822   0.298625    -0.236561  -0.080047   )
- ( -0.000000   0.000000    -0.201549  -0.383457    -0.249737   0.000000   )
-     freq (    7) =      11.492224 [THz] =     383.339344 [cm-1]
- (  0.000000  -0.000000     0.164472   0.019193    -0.180585  -0.435887   )
- (  0.000000   0.000000    -0.139141   0.089773    -0.030201  -0.470847   )
- ( -0.000000   0.000000    -0.136186  -0.094209    -0.423378   0.208088   )
- ( -0.000000  -0.000000     0.080666  -0.144620     0.471752   0.000000   )
-     freq (    8) =      12.502760 [THz] =     417.047171 [cm-1]
- ( -0.361504  -0.345434    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.475871   0.153482     0.000000   0.000000     0.000000  -0.000000   )
- (  0.324035   0.380778     0.000000   0.000000     0.000000   0.000000   )
- (  0.457538  -0.201618    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    9) =      12.588164 [THz] =     419.895953 [cm-1]
- ( -0.412028   0.283231    -0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.148812  -0.477328    -0.000000   0.000000     0.000000  -0.000000   )
- (  0.383948  -0.320308     0.000000  -0.000000     0.000000   0.000000   )
- (  0.103820   0.489116     0.000000  -0.000000    -0.000000   0.000000   )
-     freq (   10) =      12.679750 [THz] =     422.950935 [cm-1]
- ( -0.000000  -0.000000     0.032485  -0.017966     0.190827   0.460630   )
- ( -0.000000  -0.000000    -0.022636  -0.029422    -0.358569   0.346443   )
- (  0.000000   0.000000    -0.018550   0.032145    -0.457351  -0.198695   )
- (  0.000000   0.000000     0.004205   0.036874     0.498648   0.000000   )
-     freq (   11) =      13.533384 [THz] =     451.425097 [cm-1]
- ( -0.000000  -0.000000     0.382876   0.277297     0.062184   0.149839   )
- ( -0.000000   0.000000    -0.375558   0.287130    -0.058279   0.151401   )
- (  0.000000   0.000000    -0.411033  -0.234155     0.162479  -0.004214   )
- (  0.000000  -0.000000     0.404824  -0.244732    -0.162534   0.000000   )
-     freq (   12) =      13.540696 [THz] =     451.669007 [cm-1]
- (  0.000000  -0.000000    -0.079140   0.491995     0.016951   0.039797   )
- (  0.000000   0.000000     0.404692   0.290768     0.016270   0.040080   )
- (  0.000000   0.000000     0.110406  -0.485633    -0.029728   0.029900   )
- ( -0.000000  -0.000000    -0.422226  -0.264110     0.042164   0.000000   )
+     freq (    1) =       1.348805 [THz] =      44.991286 [cm-1]
+ ( -0.000000   0.000000     0.189179  -0.164519    -0.165464  -0.399805   )
+ (  0.000000   0.000000     0.103497   0.228350    -0.316910   0.294602   )
+ ( -0.000000   0.000000     0.171114  -0.183293    -0.393213  -0.180080   )
+ (  0.000000   0.000000     0.079255   0.237897    -0.432488   0.000000   )
+     freq (    2) =       2.229230 [THz] =      74.359110 [cm-1]
+ (  0.000000   0.000000    -0.401997  -0.092386    -0.107894  -0.261016   )
+ (  0.000000   0.000000    -0.253668   0.325252     0.080914   0.270598   )
+ (  0.000000   0.000000    -0.397636  -0.109662     0.219416  -0.178352   )
+ ( -0.000000   0.000000    -0.239388   0.335908     0.282759   0.000000   )
+     freq (    3) =       3.060475 [THz] =     102.086449 [cm-1]
+ ( -0.402262   0.296963    -0.000000   0.000000     0.000000   0.000000   )
+ (  0.164958   0.472007     0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.372933   0.333046     0.000000   0.000000     0.000000   0.000000   )
+ (  0.120397   0.485287     0.000000  -0.000000     0.000000   0.000000   )
+     freq (    4) =       4.537203 [THz] =     151.344814 [cm-1]
+ (  0.467018   0.178613    -0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.379288   0.325805    -0.000000   0.000000     0.000000  -0.000000   )
+ (  0.446146   0.225710    -0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.343740   0.363090    -0.000000   0.000000    -0.000000   0.000000   )
+     freq (    5) =       5.022040 [THz] =     167.517207 [cm-1]
+ ( -0.000000  -0.000000    -0.236863  -0.150657     0.158352   0.382268   )
+ (  0.000000  -0.000000    -0.184761   0.211341     0.044118  -0.411410   )
+ ( -0.000000  -0.000000    -0.265965  -0.089837    -0.396953   0.116683   )
+ (  0.000000  -0.000000    -0.229834   0.161197    -0.413747   0.000000   )
+     freq (    6) =       6.229508 [THz] =     207.794024 [cm-1]
+ ( -0.000000   0.000000    -0.277242   0.332719    -0.095620  -0.230805   )
+ (  0.000000   0.000000    -0.155595  -0.404172    -0.164728   0.187826   )
+ ( -0.000000   0.000000    -0.313887   0.298448    -0.236592  -0.080302   )
+ (  0.000000   0.000000    -0.201311  -0.383498    -0.249848   0.000000   )
+     freq (    7) =      11.491862 [THz] =     383.327243 [cm-1]
+ ( -0.000000  -0.000000    -0.164439  -0.019205     0.180580   0.435894   )
+ ( -0.000000   0.000000     0.139167  -0.089675     0.029888   0.470871   )
+ (  0.000000   0.000000     0.136087   0.094256     0.423542  -0.207812   )
+ (  0.000000  -0.000000    -0.080655   0.144564    -0.471777   0.000000   )
+     freq (    8) =      12.503013 [THz] =     417.055635 [cm-1]
+ ( -0.439191   0.238997    -0.000000   0.000000    -0.000000  -0.000000   )
+ (  0.001064   0.500008     0.000000  -0.000000    -0.000000  -0.000000   )
+ (  0.461436  -0.192532     0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.052504  -0.497227     0.000000   0.000000     0.000000   0.000000   )
+     freq (    9) =      12.588403 [THz] =     419.903938 [cm-1]
+ ( -0.292229   0.405689    -0.000000   0.000000     0.000000   0.000000   )
+ ( -0.301162  -0.399103     0.000000   0.000000    -0.000000   0.000000   )
+ (  0.253297  -0.431114     0.000000  -0.000000    -0.000000   0.000000   )
+ (  0.262804   0.425385    -0.000000  -0.000000     0.000000   0.000000   )
+     freq (   10) =      12.680337 [THz] =     422.970502 [cm-1]
+ (  0.000000   0.000000    -0.032485   0.017989    -0.190823  -0.460645   )
+ (  0.000000  -0.000000     0.022609   0.029457     0.358781  -0.346241   )
+ ( -0.000000  -0.000000     0.018599  -0.032124     0.457218   0.198966   )
+ ( -0.000000   0.000000    -0.004236  -0.036878    -0.498634   0.000000   )
+     freq (   11) =      13.533182 [THz] =     451.418354 [cm-1]
+ ( -0.000000  -0.000000     0.383081   0.277010     0.062162   0.149739   )
+ ( -0.000000   0.000000    -0.375851   0.286744    -0.058302   0.151284   )
+ (  0.000000   0.000000    -0.411243  -0.233869     0.162466  -0.004168   )
+ (  0.000000  -0.000000     0.405110  -0.244339    -0.162519   0.000000   )
+     freq (   12) =      13.540626 [THz] =     451.666671 [cm-1]
+ (  0.000000   0.000000     0.078536  -0.492138    -0.017099  -0.039879   )
+ ( -0.000000  -0.000000    -0.404637  -0.290923    -0.016261  -0.040228   )
+ (  0.000000  -0.000000    -0.109776   0.485727     0.029621  -0.029848   )
+ (  0.000000  -0.000000     0.422093   0.264232    -0.042051   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0000      0.2507      0.0000
  **************************************************************************
-     freq (    1) =       1.200595 [THz] =      40.047534 [cm-1]
- (  0.000000  -0.000000    -0.169077   0.163724     0.200254   0.393120   )
- ( -0.000000  -0.000000    -0.091946  -0.216653     0.337571  -0.284062   )
- (  0.000000  -0.000000    -0.151206   0.180374     0.406253   0.171822   )
- ( -0.000000  -0.000000    -0.069000  -0.225027     0.441094   0.000000   )
-     freq (    2) =       2.225753 [THz] =      74.243132 [cm-1]
- (  0.000000  -0.000000     0.422345   0.075264     0.116502   0.228822   )
- ( -0.000000   0.000000     0.270183  -0.333229    -0.061588  -0.249277   )
- (  0.000000  -0.000000     0.419585   0.089365    -0.194284   0.168059   )
- ( -0.000000  -0.000000     0.258870  -0.342087    -0.256885   0.000000   )
-     freq (    3) =       2.881945 [THz] =      96.131323 [cm-1]
- ( -0.368325   0.338135     0.000000   0.000000     0.000000   0.000000   )
- (  0.176411   0.467844     0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.336743   0.369602    -0.000000   0.000000     0.000000   0.000000   )
- (  0.134037   0.481701     0.000000  -0.000000     0.000000   0.000000   )
-     freq (    4) =       4.656641 [THz] =     155.328829 [cm-1]
- ( -0.391132  -0.311484     0.000000   0.000000    -0.000000  -0.000000   )
- (  0.473662  -0.160157     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.357750  -0.349298     0.000000   0.000000     0.000000   0.000000   )
- (  0.455105  -0.207059     0.000000  -0.000000     0.000000   0.000000   )
-     freq (    5) =       4.917431 [THz] =     164.027849 [cm-1]
- (  0.000000  -0.000000     0.218782   0.130168    -0.195383  -0.383446   )
- ( -0.000000   0.000000     0.172902  -0.186853    -0.078657   0.423105   )
- (  0.000000   0.000000     0.244940   0.069308     0.412677  -0.122002   )
- ( -0.000000   0.000000     0.215241  -0.135906     0.430333   0.000000   )
-     freq (    6) =       6.319934 [THz] =     210.810313 [cm-1]
- ( -0.000000  -0.000000    -0.272585   0.347445    -0.106450  -0.208864   )
- (  0.000000  -0.000000    -0.143212  -0.417745    -0.169197   0.162260   )
- (  0.000000   0.000000    -0.307227   0.317240    -0.221474  -0.077094   )
- ( -0.000000   0.000000    -0.185859  -0.400607    -0.234508   0.000000   )
-     freq (    7) =      11.358078 [THz] =     378.864716 [cm-1]
- (  0.000000  -0.000000     0.168905   0.014507    -0.213585  -0.419124   )
- (  0.000000   0.000000    -0.146377   0.085517     0.013280  -0.470220   )
- ( -0.000000   0.000000    -0.142650  -0.091611    -0.424940   0.201646   )
- ( -0.000000  -0.000000     0.089602  -0.143921     0.470357   0.000000   )
-     freq (    8) =      12.495732 [THz] =     416.812770 [cm-1]
- ( -0.376649  -0.328855    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.480473   0.138403     0.000000  -0.000000     0.000000  -0.000000   )
- (  0.341585   0.365116     0.000000   0.000000     0.000000   0.000000   )
- (  0.464065  -0.186101    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    9) =      12.596894 [THz] =     420.187170 [cm-1]
- ( -0.413673   0.280820    -0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.106149  -0.488588    -0.000000   0.000000     0.000000  -0.000000   )
- (  0.387037  -0.316571     0.000000  -0.000000     0.000000   0.000000   )
- (  0.062209   0.496130     0.000000  -0.000000    -0.000000   0.000000   )
-     freq (   10) =      12.738221 [THz] =     424.901331 [cm-1]
- ( -0.000000  -0.000000     0.016735  -0.008996     0.226837   0.445154   )
- ( -0.000000  -0.000000    -0.012076  -0.014668    -0.378643   0.325955   )
- (  0.000000   0.000000    -0.007618   0.017393    -0.462376  -0.189393   )
- (  0.000000   0.000000     0.000457   0.018983     0.499662   0.000000   )
-     freq (   11) =      13.541076 [THz] =     451.681691 [cm-1]
- ( -0.000000  -0.000000     0.392523   0.261335     0.075417   0.147930   )
- ( -0.000000   0.000000    -0.384462   0.273056    -0.070921   0.150137   )
- (  0.000000   0.000000    -0.418479  -0.217572     0.166044  -0.005011   )
- (  0.000000  -0.000000     0.411726  -0.230096    -0.166120   0.000000   )
-     freq (   12) =      13.561131 [THz] =     452.350626 [cm-1]
- ( -0.000000  -0.000000     0.086356   0.491741     0.012986   0.024932   )
- (  0.000000   0.000000     0.467456   0.175361     0.022117   0.017352   )
- (  0.000000   0.000000    -0.057088  -0.495895    -0.005113   0.027313   )
- ( -0.000000  -0.000000    -0.476925  -0.147357     0.027788   0.000000   )
+     freq (    1) =       1.218278 [THz] =      40.637371 [cm-1]
+ ( -0.000000   0.000000     0.169007  -0.163775    -0.200211  -0.393199   )
+ (  0.000000   0.000000     0.091748   0.216720    -0.337709   0.283976   )
+ ( -0.000000   0.000000     0.151169  -0.180423    -0.406118  -0.172014   )
+ (  0.000000   0.000000     0.068830   0.225093    -0.441045   0.000000   )
+     freq (    2) =       2.226292 [THz] =      74.261103 [cm-1]
+ (  0.000000   0.000000    -0.422264  -0.075361    -0.116374  -0.228869   )
+ ( -0.000000   0.000000    -0.270335   0.333025     0.061509   0.249280   )
+ (  0.000000   0.000000    -0.419512  -0.089459     0.194580  -0.168032   )
+ ( -0.000000   0.000000    -0.259038   0.341896     0.257092   0.000000   )
+     freq (    3) =       2.884157 [THz] =      96.205106 [cm-1]
+ (  0.385211  -0.318770    -0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.152150  -0.476290    -0.000000   0.000000    -0.000000   0.000000   )
+ (  0.355289  -0.351806    -0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.109128  -0.487944    -0.000000   0.000000    -0.000000   0.000000   )
+     freq (    4) =       4.657213 [THz] =     155.347906 [cm-1]
+ ( -0.473777  -0.159826     0.000000   0.000000    -0.000000  -0.000000   )
+ (  0.390907  -0.311770     0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.455247  -0.206741     0.000000   0.000000     0.000000  -0.000000   )
+ (  0.357493  -0.349557     0.000000  -0.000000     0.000000   0.000000   )
+     freq (    5) =       4.914797 [THz] =     163.939990 [cm-1]
+ ( -0.000000  -0.000000    -0.218868  -0.130173     0.195355   0.383394   )
+ (  0.000000  -0.000000    -0.173032   0.186837     0.078754  -0.423027   )
+ ( -0.000000  -0.000000    -0.245037  -0.069361    -0.412660   0.121881   )
+ (  0.000000  -0.000000    -0.215354   0.135928    -0.430283   0.000000   )
+     freq (    6) =       6.318747 [THz] =     210.770714 [cm-1]
+ ( -0.000000   0.000000    -0.272676   0.347357    -0.106457  -0.208900   )
+ (  0.000000   0.000000    -0.143075  -0.417778    -0.169314   0.162189   )
+ ( -0.000000   0.000000    -0.307307   0.317180    -0.221393  -0.077217   )
+ (  0.000000   0.000000    -0.185711  -0.400690    -0.234472   0.000000   )
+     freq (    7) =      11.357986 [THz] =     378.861639 [cm-1]
+ ( -0.000000   0.000000    -0.168874  -0.014505     0.213584   0.419132   )
+ ( -0.000000   0.000000     0.146370  -0.085467    -0.013388   0.470223   )
+ (  0.000000   0.000000     0.142582   0.091615     0.425011  -0.201555   )
+ (  0.000000  -0.000000    -0.089573   0.143873    -0.470382   0.000000   )
+     freq (    8) =      12.495990 [THz] =     416.821353 [cm-1]
+ (  0.498850   0.034022     0.000000   0.000000     0.000000   0.000000   )
+ (  0.298901  -0.400833    -0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.492867  -0.084107    -0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.256985   0.428894     0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    9) =      12.597143 [THz] =     420.195454 [cm-1]
+ ( -0.067168  -0.495448    -0.000000  -0.000000    -0.000000  -0.000000   )
+ (  0.484709   0.122629    -0.000000  -0.000000    -0.000000  -0.000000   )
+ (  0.111033   0.487536     0.000000   0.000000     0.000000  -0.000000   )
+ ( -0.471899  -0.165321     0.000000   0.000000    -0.000000   0.000000   )
+     freq (   10) =      12.738527 [THz] =     424.911525 [cm-1]
+ (  0.000000   0.000000    -0.016699   0.008971    -0.226837  -0.445170   )
+ (  0.000000  -0.000000     0.012047   0.014636     0.378780  -0.325818   )
+ ( -0.000000  -0.000000     0.007614  -0.017342     0.462290   0.189575   )
+ ( -0.000000   0.000000    -0.000465  -0.018934    -0.499651   0.000000   )
+     freq (   11) =      13.540858 [THz] =     451.674407 [cm-1]
+ ( -0.000000  -0.000000     0.392633   0.261202     0.075390   0.147866   )
+ ( -0.000000   0.000000    -0.384588   0.272909    -0.070902   0.150070   )
+ (  0.000000   0.000000    -0.418570  -0.217435     0.166014  -0.005002   )
+ (  0.000000  -0.000000     0.411832  -0.229943    -0.166089   0.000000   )
+     freq (   12) =      13.561051 [THz] =     452.347980 [cm-1]
+ (  0.000000   0.000000    -0.087450  -0.491577    -0.013055  -0.024899   )
+ ( -0.000000  -0.000000    -0.467758  -0.174636    -0.022138  -0.017330   )
+ (  0.000000  -0.000000     0.058197   0.495741     0.004995  -0.027251   )
+ (  0.000000  -0.000000     0.477127   0.146614    -0.027705   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0000      0.2328      0.0000
  **************************************************************************
-     freq (    1) =       1.073733 [THz] =      35.815864 [cm-1]
- (  0.000000  -0.000000    -0.149459   0.161450     0.234582   0.382898   )
- ( -0.000000  -0.000000    -0.080722  -0.204665     0.357487  -0.271740   )
- (  0.000000  -0.000000    -0.132205   0.175874     0.418368   0.162833   )
- ( -0.000000  -0.000000    -0.059412  -0.211849     0.448939   0.000000   )
-     freq (    2) =       2.193797 [THz] =      73.177183 [cm-1]
- ( -0.000000   0.000000    -0.440514  -0.055414    -0.120030  -0.196059   )
- (  0.000000   0.000000    -0.285854   0.339721     0.044951   0.225445   )
- ( -0.000000   0.000000    -0.439029  -0.066127     0.168908  -0.156146   )
- (  0.000000   0.000000    -0.277492   0.346580     0.230025   0.000000   )
-     freq (    3) =       2.701021 [THz] =      90.096357 [cm-1]
- ( -0.352155   0.354945     0.000000   0.000000     0.000000   0.000000   )
- (  0.159376   0.473918     0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.320790   0.383529     0.000000   0.000000     0.000000   0.000000   )
- (  0.118617   0.485727     0.000000  -0.000000     0.000000   0.000000   )
-     freq (    4) =       4.771515 [THz] =     159.160593 [cm-1]
- ( -0.471120  -0.167489     0.000000   0.000000    -0.000000  -0.000000   )
- (  0.417905  -0.274521     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.452421  -0.212859     0.000000   0.000000     0.000000  -0.000000   )
- (  0.388972  -0.314157     0.000000  -0.000000     0.000000   0.000000   )
-     freq (    5) =       4.816489 [THz] =     160.660765 [cm-1]
- ( -0.000000  -0.000000    -0.198456  -0.110814     0.232698   0.379729   )
- (  0.000000  -0.000000    -0.159005   0.162426     0.115780  -0.430044   )
- ( -0.000000  -0.000000    -0.221536  -0.050778    -0.427160   0.125977   )
- (  0.000000  -0.000000    -0.198124   0.111370    -0.445349   0.000000   )
-     freq (    6) =       6.399055 [THz] =     213.449511 [cm-1]
- ( -0.000000  -0.000000    -0.266899   0.361546    -0.114529  -0.186851   )
- (  0.000000  -0.000000    -0.129693  -0.430268    -0.170719   0.137423   )
- (  0.000000   0.000000    -0.299120   0.335389    -0.206445  -0.073761   )
- ( -0.000000   0.000000    -0.168836  -0.416477    -0.219227   0.000000   )
-     freq (    7) =      11.228729 [THz] =     374.550091 [cm-1]
- (  0.000000  -0.000000     0.172264   0.010116    -0.245231  -0.400131   )
- (  0.000000   0.000000    -0.152656   0.080458     0.057780  -0.465730   )
- ( -0.000000   0.000000    -0.148364  -0.088131    -0.427239   0.194082   )
- ( -0.000000  -0.000000     0.098629  -0.141603     0.469255   0.000000   )
-     freq (    8) =      12.489225 [THz] =     416.595698 [cm-1]
- ( -0.391846  -0.310590    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.484195   0.124759     0.000000  -0.000000     0.000000  -0.000000   )
- (  0.359499   0.347492     0.000000   0.000000     0.000000   0.000000   )
- (  0.469616  -0.171615    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    9) =      12.605493 [THz] =     420.473977 [cm-1]
- ( -0.407168   0.290171    -0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.076627  -0.494078    -0.000000   0.000000     0.000000  -0.000000   )
- (  0.381119  -0.323671     0.000000  -0.000000     0.000000   0.000000   )
- (  0.034458   0.498826     0.000000  -0.000000    -0.000000   0.000000   )
-     freq (   10) =      12.782628 [THz] =     426.382566 [cm-1]
- ( -0.000000  -0.000000     0.003836  -0.000416     0.261242   0.426285   )
- ( -0.000000  -0.000000    -0.003433  -0.001762    -0.396530   0.304517   )
- (  0.000000   0.000000     0.000257   0.003823    -0.466869  -0.178990   )
- (  0.000000   0.000000    -0.001609   0.003477     0.500004   0.000000   )
-     freq (   11) =      13.547822 [THz] =     451.906694 [cm-1]
- ( -0.000000  -0.000000     0.402117   0.244379     0.088307   0.144069   )
- ( -0.000000   0.000000    -0.393787   0.257586    -0.083478   0.146920   )
- (  0.000000   0.000000    -0.425686  -0.200631     0.168921  -0.005608   )
- (  0.000000  -0.000000     0.418795  -0.214644    -0.169014   0.000000   )
-     freq (   12) =      13.583690 [THz] =     453.103142 [cm-1]
- ( -0.000000  -0.000000     0.348190   0.358344     0.010332   0.016471   )
- (  0.000000  -0.000000     0.492847  -0.082148     0.018085  -0.007139   )
- (  0.000000   0.000000    -0.327961  -0.376884     0.015595   0.011481   )
- ( -0.000000   0.000000    -0.487549   0.109071     0.019365   0.000000   )
+     freq (    1) =       1.086921 [THz] =      36.255787 [cm-1]
+ ( -0.000000   0.000000     0.149290  -0.161409    -0.234585  -0.383016   )
+ (  0.000000   0.000000     0.080526   0.204587    -0.357604   0.271755   )
+ ( -0.000000   0.000000     0.132061  -0.175832    -0.418351  -0.162952   )
+ (  0.000000   0.000000     0.059238   0.211774    -0.448966   0.000000   )
+     freq (    2) =       2.196963 [THz] =      73.282786 [cm-1]
+ ( -0.000000  -0.000000     0.440765   0.055290     0.119628   0.195639   )
+ (  0.000000  -0.000000     0.285913  -0.339977    -0.045099  -0.224837   )
+ ( -0.000000  -0.000000     0.439311   0.065934    -0.168543   0.156001   )
+ (  0.000000  -0.000000     0.277616  -0.346801    -0.229658   0.000000   )
+     freq (    3) =       2.702786 [THz] =      90.155221 [cm-1]
+ (  0.369163  -0.337227    -0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.135920  -0.481174    -0.000000   0.000000    -0.000000   0.000000   )
+ (  0.339238  -0.367307    -0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.094633  -0.490960    -0.000000   0.000000    -0.000000   0.000000   )
+     freq (    4) =       4.772320 [THz] =     159.187446 [cm-1]
+ (  0.476419   0.151770    -0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.408560   0.288250    -0.000000   0.000000     0.000000  -0.000000   )
+ (  0.459232   0.197728    -0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.378325   0.326895    -0.000000   0.000000    -0.000000   0.000000   )
+     freq (    5) =       4.818484 [THz] =     160.727329 [cm-1]
+ (  0.000000   0.000000     0.198049   0.110550    -0.232822  -0.379932   )
+ ( -0.000000   0.000000     0.158591  -0.162153    -0.115583   0.430343   )
+ (  0.000000   0.000000     0.221131   0.050504     0.427316  -0.126301   )
+ ( -0.000000   0.000000     0.197747  -0.111112     0.445591   0.000000   )
+     freq (    6) =       6.397562 [THz] =     213.399702 [cm-1]
+ ( -0.000000   0.000000    -0.266974   0.361553    -0.114470  -0.186772   )
+ (  0.000000   0.000000    -0.129660  -0.430330    -0.170670   0.137328   )
+ ( -0.000000   0.000000    -0.299185   0.335435    -0.206273  -0.073754   )
+ (  0.000000   0.000000    -0.168784  -0.416582    -0.219062   0.000000   )
+     freq (    7) =      11.228959 [THz] =     374.557763 [cm-1]
+ (  0.000000  -0.000000     0.172242   0.010095    -0.245229  -0.400137   )
+ (  0.000000  -0.000000    -0.152621   0.080475     0.057638  -0.465752   )
+ ( -0.000000  -0.000000    -0.148338  -0.088082    -0.427201   0.194218   )
+ ( -0.000000   0.000000     0.098584  -0.141576     0.469277   0.000000   )
+     freq (    8) =      12.489480 [THz] =     416.604200 [cm-1]
+ ( -0.488535  -0.106497    -0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.379928   0.325058     0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.475729   0.153864     0.000000   0.000000    -0.000000   0.000000   )
+ (  0.346227  -0.360720    -0.000000   0.000000     0.000000   0.000000   )
+     freq (    9) =      12.605745 [THz] =     420.482398 [cm-1]
+ (  0.499979   0.001076     0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.225331   0.446325     0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.498310   0.041321    -0.000000   0.000000     0.000000  -0.000000   )
+ (  0.262382  -0.425648    -0.000000   0.000000     0.000000   0.000000   )
+     freq (   10) =      12.782651 [THz] =     426.383332 [cm-1]
+ ( -0.000000  -0.000000     0.003783  -0.000344     0.261243   0.426300   )
+ ( -0.000000  -0.000000    -0.003408  -0.001676    -0.396581   0.304471   )
+ (  0.000000   0.000000     0.000302   0.003745    -0.466831  -0.179055   )
+ (  0.000000   0.000000    -0.001623   0.003389     0.499992   0.000000   )
+     freq (   11) =      13.547626 [THz] =     451.900154 [cm-1]
+ (  0.000000   0.000000    -0.402227  -0.244229    -0.088283  -0.144029   )
+ (  0.000000  -0.000000     0.393835  -0.257543     0.083417  -0.146901   )
+ ( -0.000000  -0.000000     0.425764   0.200480    -0.168902   0.005651   )
+ ( -0.000000   0.000000    -0.418822   0.214605     0.168996   0.000000   )
+     freq (   12) =      13.583619 [THz] =     453.100750 [cm-1]
+ ( -0.000000  -0.000000     0.350493   0.356126     0.010381   0.016413   )
+ (  0.000000   0.000000     0.492370  -0.085102     0.018002  -0.007287   )
+ (  0.000000   0.000000    -0.330360  -0.374755     0.015702   0.011263   )
+ ( -0.000000   0.000000    -0.486868   0.111974     0.019324   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0000      0.2149      0.0000
  **************************************************************************
-     freq (    1) =       0.951324 [THz] =      31.732737 [cm-1]
- ( -0.000000   0.000000     0.130376  -0.157493    -0.268187  -0.369221   )
- (  0.000000   0.000000     0.070005   0.192097    -0.376484   0.257892   )
- ( -0.000000   0.000000     0.114094  -0.169678    -0.429802  -0.153009   )
- (  0.000000   0.000000     0.050579   0.198115    -0.456226   0.000000   )
-     freq (    2) =       2.135679 [THz] =      71.238586 [cm-1]
- (  0.000000  -0.000000     0.456195   0.032309     0.118639   0.163502   )
- ( -0.000000  -0.000000     0.299913  -0.345268    -0.031619  -0.199520   )
- (  0.000000  -0.000000     0.455617   0.039577    -0.143045   0.142895   )
- ( -0.000000  -0.000000     0.294368  -0.350001    -0.202190   0.000000   )
-     freq (    3) =       2.515522 [THz] =      83.908776 [cm-1]
- ( -0.334030   0.372053     0.000000   0.000000     0.000000   0.000000   )
- (  0.143465   0.478975     0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.303157   0.397614     0.000000   0.000000     0.000000   0.000000   )
- (  0.104640   0.488929     0.000000  -0.000000     0.000000   0.000000   )
-     freq (    4) =       4.725089 [THz] =     157.611996 [cm-1]
- ( -0.000000  -0.000000     0.176077   0.092785    -0.269603  -0.371085   )
- (  0.000000  -0.000000     0.143008  -0.138422    -0.154771   0.431782   )
- ( -0.000000  -0.000000     0.196015   0.034398     0.440297  -0.128578   )
- (  0.000000  -0.000000     0.178513  -0.087965     0.458687   0.000000   )
-     freq (    5) =       4.881403 [THz] =     162.826069 [cm-1]
- (  0.487931   0.109226     0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.404786   0.293521     0.000000  -0.000000    -0.000000   0.000000   )
- (  0.475384   0.154929     0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.375167   0.330519     0.000000  -0.000000     0.000000   0.000000   )
-     freq (    6) =       6.467020 [THz] =     215.716570 [cm-1]
- (  0.000000   0.000000     0.260093  -0.375267     0.119772   0.164819   )
- ( -0.000000  -0.000000     0.115422   0.441759     0.169085  -0.113671   )
- ( -0.000000  -0.000000     0.289560  -0.353038     0.191410   0.069980   )
- (  0.000000  -0.000000     0.150731   0.431000     0.203802   0.000000   )
-     freq (    7) =      11.105311 [THz] =     370.433316 [cm-1]
- (  0.000000  -0.000000     0.174744   0.006147    -0.275368  -0.378970   )
- (  0.000000   0.000000    -0.158044   0.074803     0.102901  -0.457009   )
- ( -0.000000   0.000000    -0.153413  -0.083900    -0.430163   0.185380   )
- ( -0.000000  -0.000000     0.107683  -0.137766     0.468408   0.000000   )
-     freq (    8) =      12.483235 [THz] =     416.395908 [cm-1]
- ( -0.406839  -0.290673    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.487196   0.112468     0.000000  -0.000000     0.000000  -0.000000   )
- (  0.377477   0.327876     0.000000   0.000000     0.000000   0.000000   )
- (  0.474342  -0.158085    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    9) =      12.613895 [THz] =     420.754250 [cm-1]
- (  0.394357  -0.307356     0.000000  -0.000000     0.000000   0.000000   )
- (  0.056626   0.496768     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.368493   0.337976    -0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.016655  -0.499737    -0.000000   0.000000     0.000000   0.000000   )
-     freq (   10) =      12.814277 [THz] =     427.438273 [cm-1]
- (  0.000000   0.000000     0.005792  -0.006806    -0.293843  -0.404425   )
- (  0.000000   0.000000    -0.003173  -0.008355     0.412493  -0.282406   )
- ( -0.000000  -0.000000    -0.004855   0.007504     0.470963   0.167723   )
- ( -0.000000  -0.000000     0.002056   0.008698    -0.499937   0.000000   )
-     freq (   11) =      13.553407 [THz] =     452.092990 [cm-1]
- ( -0.000000  -0.000000     0.411254   0.226982     0.100677   0.138555   )
- ( -0.000000   0.000000    -0.403003   0.241328    -0.095734   0.142016   )
- (  0.000000   0.000000    -0.432289  -0.183846     0.171191  -0.006034   )
- (  0.000000  -0.000000     0.425544  -0.198960    -0.171298   0.000000   )
-     freq (   12) =      13.607116 [THz] =     453.884535 [cm-1]
- ( -0.000000  -0.000000     0.495659   0.063036     0.011281   0.015300   )
- (  0.000000  -0.000000     0.360652  -0.345805    -0.000049  -0.019009   )
- (  0.000000   0.000000    -0.491785  -0.088161     0.015298  -0.011340   )
- ( -0.000000   0.000000    -0.342578   0.363683     0.019043   0.000000   )
+     freq (    1) =       0.956279 [THz] =      31.898030 [cm-1]
+ ( -0.000000   0.000000     0.130162  -0.157384    -0.268222  -0.369340   )
+ (  0.000000   0.000000     0.069840   0.191923    -0.376556   0.257994   )
+ ( -0.000000   0.000000     0.113897  -0.169570    -0.429870  -0.153031   )
+ (  0.000000   0.000000     0.050430   0.197948    -0.456296   0.000000   )
+     freq (    2) =       2.140144 [THz] =      71.387528 [cm-1]
+ ( -0.000000  -0.000000     0.456662   0.031789     0.117923   0.162688   )
+ (  0.000000  -0.000000     0.299738  -0.345988    -0.032051  -0.198359   )
+ ( -0.000000  -0.000000     0.456124   0.038933    -0.142037   0.142608   )
+ ( -0.000000  -0.000000     0.294296  -0.350649    -0.201275   0.000000   )
+     freq (    3) =       2.516517 [THz] =      83.941959 [cm-1]
+ ( -0.353222   0.353889     0.000000   0.000000     0.000000   0.000000   )
+ (  0.117970   0.485887     0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.323738   0.381038     0.000000   0.000000     0.000000   0.000000   )
+ (  0.078672   0.493769     0.000000  -0.000000     0.000000   0.000000   )
+     freq (    4) =       4.733167 [THz] =     157.881450 [cm-1]
+ (  0.000000   0.000000    -0.175167  -0.092332     0.269856   0.371435   )
+ ( -0.000000   0.000000    -0.142077   0.137924     0.154337  -0.432396   )
+ (  0.000000   0.000000    -0.195102  -0.033880    -0.440541   0.129292   )
+ ( -0.000000   0.000000    -0.177666   0.087451    -0.459121   0.000000   )
+     freq (    5) =       4.882384 [THz] =     162.858786 [cm-1]
+ (  0.468576   0.174488     0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.440895   0.235841     0.000000  -0.000000    -0.000000   0.000000   )
+ (  0.449937   0.218052     0.000000   0.000000     0.000000  -0.000000   )
+ ( -0.416574   0.276507     0.000000  -0.000000     0.000000   0.000000   )
+     freq (    6) =       6.465670 [THz] =     215.671528 [cm-1]
+ ( -0.000000   0.000000    -0.260119   0.375344    -0.119663  -0.164679   )
+ (  0.000000   0.000000    -0.115476  -0.441827    -0.168919   0.113598   )
+ ( -0.000000   0.000000    -0.289584   0.353158    -0.191193  -0.069873   )
+ (  0.000000   0.000000    -0.150766  -0.431102    -0.203561   0.000000   )
+     freq (    7) =      11.105840 [THz] =     370.450953 [cm-1]
+ (  0.000000  -0.000000     0.174738   0.006104    -0.275364  -0.378971   )
+ (  0.000000   0.000000    -0.157993   0.074891     0.102522  -0.457093   )
+ ( -0.000000  -0.000000    -0.153431  -0.083799    -0.430026   0.185740   )
+ ( -0.000000   0.000000     0.107625  -0.137768     0.468424   0.000000   )
+     freq (    8) =      12.483482 [THz] =     416.404147 [cm-1]
+ ( -0.477446  -0.148499    -0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.427396   0.259497     0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.461233   0.193023     0.000000   0.000000    -0.000000   0.000000   )
+ (  0.400902  -0.298782    -0.000000   0.000000     0.000000   0.000000   )
+     freq (    9) =      12.614146 [THz] =     420.762616 [cm-1]
+ (  0.390456  -0.312289     0.000000  -0.000000     0.000000   0.000000   )
+ (  0.062843   0.496015    -0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.364217   0.342586    -0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.022915  -0.499494    -0.000000   0.000000     0.000000   0.000000   )
+     freq (   10) =      12.814085 [THz] =     427.431854 [cm-1]
+ ( -0.000000   0.000000    -0.005846   0.006912     0.293844   0.404438   )
+ ( -0.000000  -0.000000     0.003189   0.008473    -0.412467   0.282463   )
+ (  0.000000  -0.000000     0.004923  -0.007597    -0.470967  -0.167666   )
+ (  0.000000   0.000000    -0.002090  -0.008808     0.499922   0.000000   )
+     freq (   11) =      13.553269 [THz] =     452.088382 [cm-1]
+ (  0.000000   0.000000    -0.411369  -0.226794    -0.100663  -0.138539   )
+ (  0.000000  -0.000000     0.402999  -0.241355     0.095646  -0.142049   )
+ ( -0.000000  -0.000000     0.432364   0.183658    -0.171193   0.006124   )
+ ( -0.000000   0.000000    -0.425522   0.198997     0.171302   0.000000   )
+     freq (   12) =      13.607061 [THz] =     453.882689 [cm-1]
+ ( -0.000000   0.000000     0.496132   0.059358     0.011340   0.015291   )
+ (  0.000000  -0.000000     0.358200  -0.348373    -0.000273  -0.019035   )
+ (  0.000000   0.000000    -0.492404  -0.084500     0.015173  -0.011592   )
+ ( -0.000000   0.000000    -0.339974   0.366088     0.019094   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0000      0.1970      0.0000
  **************************************************************************
-     freq (    1) =       0.834656 [THz] =      27.841143 [cm-1]
- (  0.000000  -0.000000    -0.111966   0.151819     0.300721   0.352190   )
- ( -0.000000  -0.000000    -0.059819  -0.178905     0.394500  -0.242571   )
- (  0.000000  -0.000000    -0.096967   0.161829     0.440520   0.142460   )
- ( -0.000000  -0.000000    -0.042467  -0.183814     0.462982   0.000000   )
-     freq (    2) =       2.051591 [THz] =      68.433705 [cm-1]
- ( -0.000000   0.000000    -0.468682  -0.005607    -0.112873  -0.132396   )
- (  0.000000   0.000000    -0.311734   0.350023     0.021736   0.172617   )
- ( -0.000000   0.000000    -0.468611  -0.009596     0.117410  -0.128698   )
- (  0.000000   0.000000    -0.308740   0.352659     0.174207   0.000000   )
-     freq (    3) =       2.325593 [THz] =      77.573429 [cm-1]
- ( -0.314704   0.388537     0.000000   0.000000     0.000000   0.000000   )
- (  0.127664   0.483427     0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.284676   0.411048     0.000000   0.000000     0.000000   0.000000   )
- (  0.091045   0.491641     0.000000  -0.000000     0.000000   0.000000   )
-     freq (    4) =       4.643364 [THz] =     154.885953 [cm-1]
- ( -0.000000  -0.000000     0.152490   0.076456    -0.305231  -0.357395   )
- (  0.000000  -0.000000     0.125571  -0.115459    -0.195124   0.427579   )
- ( -0.000000  -0.000000     0.169323   0.020559     0.451874  -0.129312   )
- (  0.000000  -0.000000     0.157132  -0.066351     0.470012   0.000000   )
-     freq (    5) =       4.986089 [THz] =     166.318012 [cm-1]
- (  0.494388   0.074748     0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.406062   0.291754     0.000000  -0.000000    -0.000000   0.000000   )
- (  0.485558   0.119274     0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.377918   0.327370     0.000000  -0.000000     0.000000   0.000000   )
-     freq (    6) =       6.523852 [THz] =     217.612268 [cm-1]
- ( -0.000000   0.000000    -0.252148   0.388617    -0.122180  -0.143028   )
- (  0.000000   0.000000    -0.100486  -0.452222    -0.164451   0.091329   )
- (  0.000000   0.000000    -0.278620   0.370108    -0.176304  -0.065739   )
- ( -0.000000   0.000000    -0.131756  -0.444127    -0.188161   0.000000   )
-     freq (    7) =      10.988809 [THz] =     366.547211 [cm-1]
- (  0.000000  -0.000000     0.176518   0.002689    -0.303841  -0.355715   )
- (  0.000000   0.000000    -0.162613   0.068721     0.148183  -0.443728   )
- ( -0.000000   0.000000    -0.157866  -0.079028    -0.433604   0.175506   )
- ( -0.000000  -0.000000     0.116683  -0.132485     0.467776   0.000000   )
-     freq (    8) =      12.477733 [THz] =     416.212386 [cm-1]
- ( -0.421135  -0.269543    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.489700   0.101002     0.000000  -0.000000     0.000000  -0.000000   )
- (  0.394942   0.306616     0.000000   0.000000     0.000000   0.000000   )
- (  0.478507  -0.144994    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    9) =      12.622019 [THz] =     421.025227 [cm-1]
- ( -0.376705   0.328754    -0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.042633  -0.498165    -0.000000   0.000000     0.000000  -0.000000   )
- (  0.351006  -0.356103     0.000000  -0.000000     0.000000   0.000000   )
- (  0.005148   0.499987     0.000000  -0.000000    -0.000000   0.000000   )
-     freq (   10) =      12.834759 [THz] =     428.121467 [cm-1]
- ( -0.000000  -0.000000    -0.012243   0.012075     0.324526   0.379963   )
- ( -0.000000  -0.000000     0.007870   0.015289    -0.426792   0.259879   )
- (  0.000000   0.000000     0.006471  -0.015940    -0.474824  -0.155761   )
- (  0.000000   0.000000    -0.001180  -0.017163     0.499719   0.000000   )
-     freq (   11) =      13.557762 [THz] =     452.238248 [cm-1]
- ( -0.000000  -0.000000     0.419854   0.209196     0.112394   0.131591   )
- ( -0.000000   0.000000    -0.411922   0.224411    -0.107505   0.135614   )
- (  0.000000   0.000000    -0.438271  -0.167245     0.172970  -0.006330   )
- (  0.000000  -0.000000     0.431861  -0.183162    -0.173086   0.000000   )
-     freq (   12) =      13.630351 [THz] =     454.659583 [cm-1]
- ( -0.000000   0.000000     0.478050  -0.144867     0.014407   0.016747   )
- (  0.000000  -0.000000     0.221717  -0.447616    -0.014142  -0.016972   )
- (  0.000000  -0.000000    -0.484289   0.122339     0.003652  -0.021845   )
- ( -0.000000   0.000000    -0.200527   0.457484     0.022148   0.000000   )
+     freq (    1) =       0.827919 [THz] =      27.616412 [cm-1]
+ (  0.000000  -0.000000    -0.111769   0.151688     0.300765   0.352278   )
+ ( -0.000000  -0.000000    -0.059715  -0.178705     0.394510  -0.242737   )
+ (  0.000000  -0.000000    -0.096778   0.161702     0.440629   0.142377   )
+ ( -0.000000  -0.000000    -0.042371  -0.183625     0.463061   0.000000   )
+     freq (    2) =       2.055969 [THz] =      68.579751 [cm-1]
+ ( -0.000000  -0.000000     0.469164   0.004595     0.111938   0.131405   )
+ (  0.000000  -0.000000     0.311208  -0.351120    -0.022415  -0.171158   )
+ ( -0.000000  -0.000000     0.469130   0.008437    -0.115981   0.128302   )
+ (  0.000000  -0.000000     0.308335  -0.353672    -0.172953   0.000000   )
+     freq (    3) =       2.325538 [THz] =      77.571599 [cm-1]
+ (  0.333703  -0.372351    -0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.103393  -0.489197    -0.000000  -0.000000    -0.000000   0.000000   )
+ (  0.304828  -0.396329    -0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.066405  -0.495567    -0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    4) =       4.657598 [THz] =     155.360754 [cm-1]
+ (  0.000000   0.000000     0.151258   0.075950    -0.305539  -0.357756   )
+ ( -0.000000   0.000000     0.124319  -0.114856    -0.194554   0.428360   )
+ (  0.000000   0.000000     0.168084   0.019948     0.452099  -0.130252   )
+ ( -0.000000   0.000000     0.155992  -0.065701     0.470488   0.000000   )
+     freq (    5) =       4.987159 [THz] =     166.353720 [cm-1]
+ (  0.499876   0.011569     0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.365854   0.340823     0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.496749   0.056841     0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.333433   0.372575     0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    6) =       6.523027 [THz] =     217.584748 [cm-1]
+ ( -0.000000   0.000000    -0.252104   0.388731    -0.122056  -0.142890   )
+ (  0.000000   0.000000    -0.100603  -0.452269    -0.164247   0.091314   )
+ ( -0.000000   0.000000    -0.278585   0.370262    -0.176105  -0.065576   )
+ ( -0.000000   0.000000    -0.131865  -0.444202    -0.187918   0.000000   )
+     freq (    7) =      10.989545 [THz] =     366.571778 [cm-1]
+ ( -0.000000   0.000000    -0.176531  -0.002629     0.303833   0.355711   )
+ ( -0.000000  -0.000000     0.162565  -0.068867    -0.147640   0.443900   )
+ (  0.000000   0.000000     0.157920   0.078890     0.433399  -0.176034   )
+ ( -0.000000  -0.000000    -0.116624   0.132519    -0.467785   0.000000   )
+     freq (    8) =      12.477969 [THz] =     416.220237 [cm-1]
+ (  0.449183   0.219635     0.000000   0.000000     0.000000   0.000000   )
+ (  0.474945  -0.156307    -0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.427411  -0.259451    -0.000000   0.000000     0.000000   0.000000   )
+ ( -0.458808   0.198721     0.000000   0.000000    -0.000000   0.000000   )
+     freq (    9) =      12.622263 [THz] =     421.033361 [cm-1]
+ (  0.311130  -0.391382     0.000000  -0.000000     0.000000   0.000000   )
+ (  0.131888   0.482273    -0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.280915   0.413648    -0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.095347  -0.490843    -0.000000   0.000000     0.000000   0.000000   )
+     freq (   10) =      12.834463 [THz] =     428.111604 [cm-1]
+ (  0.000000  -0.000000     0.012283  -0.012198    -0.324527  -0.379973   )
+ (  0.000000   0.000000    -0.007875  -0.015416     0.426710  -0.260030   )
+ ( -0.000000   0.000000    -0.006544   0.016037     0.474860   0.155599   )
+ ( -0.000000  -0.000000     0.001225   0.017277    -0.499703   0.000000   )
+     freq (   11) =      13.557706 [THz] =     452.236402 [cm-1]
+ (  0.000000   0.000000    -0.419963  -0.208982    -0.112395  -0.131597   )
+ (  0.000000  -0.000000     0.411887  -0.224481     0.107415  -0.135692   )
+ ( -0.000000   0.000000     0.438336   0.167032    -0.172996   0.006449   )
+ ( -0.000000  -0.000000    -0.431810   0.183244     0.173116   0.000000   )
+     freq (   12) =      13.630312 [THz] =     454.658282 [cm-1]
+ (  0.000000  -0.000000    -0.477333   0.147271    -0.014478  -0.016779   )
+ ( -0.000000   0.000000    -0.219593   0.448680     0.014328   0.016907   )
+ ( -0.000000  -0.000000     0.483646  -0.124761    -0.003455   0.021982   )
+ (  0.000000  -0.000000     0.198337  -0.458411    -0.022252   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0000      0.1791      0.0000
  **************************************************************************
-     freq (    1) =       0.724634 [THz] =      24.171200 [cm-1]
- ( -0.000000   0.000000     0.094386  -0.144426    -0.331839  -0.331927   )
- (  0.000000   0.000000     0.050209   0.165066    -0.411454   0.225827   )
- ( -0.000000   0.000000     0.080926  -0.152396    -0.450479  -0.131280   )
- (  0.000000   0.000000     0.035056   0.168952    -0.469218   0.000000   )
-     freq (    2) =       1.942537 [THz] =      64.796057 [cm-1]
- ( -0.000000   0.000000    -0.477305   0.025006    -0.103586  -0.103859   )
- (  0.000000   0.000000    -0.320733   0.354367     0.015146   0.145902   )
- ( -0.000000   0.000000    -0.477354   0.023920     0.092785  -0.113974   )
- (  0.000000   0.000000    -0.319921   0.355090     0.146966   0.000000   )
-     freq (    3) =       2.131367 [THz] =      71.094765 [cm-1]
- ( -0.294940   0.403745     0.000000   0.000000     0.000000   0.000000   )
- (  0.111091   0.487502     0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.266151   0.423278     0.000000   0.000000     0.000000   0.000000   )
- (  0.076923   0.494048     0.000000  -0.000000     0.000000   0.000000   )
-     freq (    4) =       4.570851 [THz] =     152.467170 [cm-1]
- (  0.000000   0.000000    -0.128668  -0.062071     0.338799   0.338817   )
- ( -0.000000   0.000000    -0.107454   0.094138     0.236170  -0.416900   )
- (  0.000000   0.000000    -0.142526  -0.009472    -0.461818   0.127790   )
- ( -0.000000   0.000000    -0.134838   0.047139    -0.479172   0.000000   )
-     freq (    5) =       5.085220 [THz] =     169.624683 [cm-1]
- (  0.497452   0.050483     0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.413209   0.281541     0.000000  -0.000000    -0.000000   0.000000   )
- (  0.491251   0.093087     0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.387447   0.316035     0.000000   0.000000     0.000000   0.000000   )
-     freq (    6) =       6.569910 [THz] =     219.148593 [cm-1]
- (  0.000000  -0.000000     0.243078  -0.401554     0.121781   0.121762   )
- ( -0.000000  -0.000000     0.084903   0.461653     0.157043  -0.070670   )
- ( -0.000000  -0.000000     0.266408  -0.386479     0.161064   0.061078   )
- (  0.000000  -0.000000     0.112062   0.455830     0.172256   0.000000   )
-     freq (    7) =      10.880110 [THz] =     362.921420 [cm-1]
- (  0.000000   0.000000    -0.177731   0.000197     0.330493   0.330461   )
- ( -0.000000  -0.000000     0.166436  -0.062349    -0.193093   0.425612   )
- (  0.000000  -0.000000     0.161777   0.073606     0.437444  -0.164423   )
- (  0.000000   0.000000    -0.125536   0.125819    -0.467324   0.000000   )
-     freq (    8) =      12.472668 [THz] =     416.043437 [cm-1]
- ( -0.434614  -0.247219    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.491770   0.090379     0.000000  -0.000000     0.000000  -0.000000   )
- (  0.411725   0.283684     0.000000   0.000000     0.000000   0.000000   )
- (  0.482160  -0.132346    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    9) =      12.629766 [THz] =     421.283635 [cm-1]
- ( -0.356433   0.350632    -0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.030511  -0.499056    -0.000000   0.000000     0.000000  -0.000000   )
- (  0.331205  -0.374587     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.004266   0.499994     0.000000  -0.000000    -0.000000   0.000000   )
-     freq (   10) =      12.845766 [THz] =     428.488620 [cm-1]
- (  0.000000   0.000000     0.015982  -0.015223    -0.353201  -0.353195   )
- (  0.000000   0.000000    -0.010947  -0.019166     0.439630  -0.237115   )
- ( -0.000000  -0.000000    -0.005763   0.021319     0.478560   0.143204   )
- ( -0.000000  -0.000000    -0.000590   0.022077    -0.499527   0.000000   )
-     freq (   11) =      13.560932 [THz] =     452.343996 [cm-1]
- ( -0.000000  -0.000000     0.427862   0.191034     0.123351   0.123352   )
- ( -0.000000   0.000000    -0.420427   0.206882    -0.118658   0.127873   )
- (  0.000000   0.000000    -0.443645  -0.150817     0.174357  -0.006517   )
- (  0.000000  -0.000000     0.437702  -0.167283    -0.174479   0.000000   )
-     freq (   12) =      13.652666 [THz] =     455.403918 [cm-1]
- (  0.000000  -0.000000    -0.429978   0.254028    -0.017246  -0.017174   )
- ( -0.000000   0.000000    -0.145009   0.477895     0.020769   0.012690   )
- ( -0.000000   0.000000     0.440367  -0.235539     0.005775   0.023698   )
- (  0.000000  -0.000000     0.124586  -0.483611    -0.024392   0.000000   )
+     freq (    1) =       0.703437 [THz] =      23.464127 [cm-1]
+ ( -0.000000   0.000000    -0.094265   0.144334     0.331867   0.331964   )
+ (  0.000000   0.000000    -0.050188  -0.164922     0.411396  -0.226030   )
+ ( -0.000000   0.000000    -0.080804   0.152310     0.450588   0.131105   )
+ (  0.000000   0.000000    -0.035035  -0.168820     0.469274   0.000000   )
+     freq (    2) =       1.945792 [THz] =      64.904648 [cm-1]
+ (  0.000000  -0.000000    -0.477608   0.026438    -0.102647  -0.102951   )
+ ( -0.000000  -0.000000    -0.319849   0.355675     0.015925   0.144505   )
+ (  0.000000  -0.000000    -0.477682   0.025483     0.091284  -0.113552   )
+ ( -0.000000   0.000000    -0.319151   0.356331     0.145694   0.000000   )
+     freq (    3) =       2.130070 [THz] =      71.051493 [cm-1]
+ ( -0.371932   0.334171    -0.000000  -0.000000    -0.000000  -0.000000   )
+ (  0.008080   0.499938    -0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.347784   0.359226    -0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.026711   0.499282    -0.000000   0.000000    -0.000000   0.000000   )
+     freq (    4) =       4.589456 [THz] =     153.087762 [cm-1]
+ ( -0.000000  -0.000000    -0.127417  -0.061643     0.339073   0.339090   )
+ (  0.000000  -0.000000    -0.106190   0.093588     0.235589  -0.417672   )
+ ( -0.000000  -0.000000    -0.141270  -0.008920    -0.461953   0.128747   )
+ (  0.000000  -0.000000    -0.133689   0.046520    -0.479558   0.000000   )
+     freq (    5) =       5.086282 [THz] =     169.660104 [cm-1]
+ (  0.495013   0.070515    -0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.424226   0.264655     0.000000   0.000000     0.000000  -0.000000   )
+ (  0.487095   0.112821    -0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.399878   0.300146    -0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    6) =       6.569839 [THz] =     219.146243 [cm-1]
+ ( -0.000000  -0.000000    -0.242952   0.401671    -0.121700  -0.121683   )
+ (  0.000000   0.000000    -0.085066  -0.461659    -0.156889   0.070734   )
+ (  0.000000   0.000000    -0.266306   0.386631    -0.160952  -0.060907   )
+ ( -0.000000   0.000000    -0.112231  -0.455858    -0.172091   0.000000   )
+     freq (    7) =      10.880922 [THz] =     362.948478 [cm-1]
+ (  0.000000  -0.000000     0.177766  -0.000264    -0.330479  -0.330452   )
+ (  0.000000   0.000000    -0.166407   0.062524     0.192503  -0.425861   )
+ (  0.000000  -0.000000    -0.161854  -0.073456    -0.437220   0.165018   )
+ (  0.000000   0.000000     0.125489  -0.125877     0.467324   0.000000   )
+     freq (    8) =      12.472891 [THz] =     416.050855 [cm-1]
+ (  0.119478  -0.485519     0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.220915  -0.448553     0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.160787   0.473439     0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.258668   0.427887     0.000000   0.000000     0.000000   0.000000   )
+     freq (    9) =      12.629999 [THz] =     421.291412 [cm-1]
+ (  0.264390  -0.424359     0.000000  -0.000000     0.000000   0.000000   )
+ (  0.146540   0.478026    -0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.234250   0.441751     0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.112944  -0.487094    -0.000000   0.000000     0.000000   0.000000   )
+     freq (   10) =      12.845490 [THz] =     428.479434 [cm-1]
+ (  0.000000  -0.000000     0.016001  -0.015344    -0.353204  -0.353205   )
+ (  0.000000   0.000000    -0.010940  -0.019282     0.439520  -0.237336   )
+ ( -0.000000   0.000000    -0.005829   0.021406     0.478613   0.142967   )
+ ( -0.000000  -0.000000    -0.000542   0.022179    -0.499510   0.000000   )
+     freq (   11) =      13.560968 [THz] =     452.345197 [cm-1]
+ ( -0.000000   0.000000    -0.427950  -0.190824    -0.123369  -0.123375   )
+ ( -0.000000  -0.000000     0.420381  -0.206966     0.118586  -0.127979   )
+ (  0.000000   0.000000     0.443689   0.150607    -0.174406   0.006640   )
+ (  0.000000  -0.000000    -0.437638   0.167376     0.174533   0.000000   )
+     freq (   12) =      13.652637 [THz] =     455.402957 [cm-1]
+ (  0.000000  -0.000000    -0.429205   0.255360    -0.017317  -0.017216   )
+ ( -0.000000   0.000000    -0.143648   0.478321     0.020901   0.012625   )
+ ( -0.000000   0.000000     0.439621  -0.236877     0.005943   0.023773   )
+ (  0.000000  -0.000000     0.123191  -0.483943    -0.024504   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0000      0.1612      0.0000
  **************************************************************************
-     freq (    1) =       0.621814 [THz] =      20.741473 [cm-1]
- ( -0.000000   0.000000     0.077811  -0.135355    -0.361201  -0.308579   )
- (  0.000000   0.000000     0.041231   0.150584    -0.427249   0.207714   )
- ( -0.000000   0.000000     0.066078  -0.141474    -0.459633  -0.119556   )
- (  0.000000   0.000000     0.028336   0.153552    -0.474928   0.000000   )
-     freq (    2) =       1.810270 [THz] =      60.384095 [cm-1]
- ( -0.000000   0.000000    -0.481409   0.059835    -0.091814  -0.078730   )
- (  0.000000   0.000000    -0.326364   0.358917     0.011419   0.120406   )
- ( -0.000000   0.000000    -0.481241   0.061108     0.069903  -0.099111   )
- (  0.000000   0.000000    -0.327308   0.358046     0.121283   0.000000   )
-     freq (    3) =       1.932974 [THz] =      64.477080 [cm-1]
- ( -0.275133   0.417494     0.000000   0.000000     0.000000   0.000000   )
- (  0.093402   0.491198     0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.247974   0.434177     0.000000   0.000000     0.000000   0.000000   )
- (  0.061916   0.496152     0.000000  -0.000000     0.000000   0.000000   )
-     freq (    4) =       4.506617 [THz] =     150.324553 [cm-1]
- (  0.000000   0.000000    -0.105553  -0.049712     0.369687   0.315761   )
- ( -0.000000   0.000000    -0.089419   0.074946     0.277116  -0.399474   )
- (  0.000000   0.000000    -0.116650  -0.001134    -0.470195   0.123785   )
- ( -0.000000   0.000000    -0.112518   0.030794    -0.486216   0.000000   )
-     freq (    5) =       5.178307 [THz] =     172.729744 [cm-1]
- ( -0.498970  -0.032182     0.000000  -0.000000     0.000000   0.000000   )
- (  0.423182  -0.266315     0.000000   0.000000     0.000000  -0.000000   )
- ( -0.494736  -0.072314    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.400316  -0.299567    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    6) =       6.605862 [THz] =     220.347824 [cm-1]
- (  0.000000  -0.000000     0.232959  -0.413977     0.118649   0.101323   )
- ( -0.000000  -0.000000     0.068606   0.470043     0.147137  -0.051909   )
- ( -0.000000  -0.000000     0.253103  -0.401985     0.145637   0.056091   )
- (  0.000000  -0.000000     0.091715   0.466092     0.156065   0.000000   )
-     freq (    7) =      10.780039 [THz] =     359.583402 [cm-1]
- ( -0.000000  -0.000000     0.178508  -0.002474    -0.355171  -0.303317   )
- ( -0.000000   0.000000    -0.169580   0.055801     0.237015  -0.402457   )
- (  0.000000   0.000000    -0.165192  -0.067706    -0.441556   0.152108   )
- ( -0.000000  -0.000000     0.134133  -0.117817     0.467021   0.000000   )
-     freq (    8) =      12.467982 [THz] =     415.887117 [cm-1]
- ( -0.447071  -0.223903    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.493494   0.080425     0.000000  -0.000000     0.000000  -0.000000   )
- (  0.427550   0.259222     0.000000   0.000000     0.000000   0.000000   )
- (  0.485392  -0.119958    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    9) =      12.637030 [THz] =     421.525934 [cm-1]
- ( -0.333741   0.372298    -0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.019747  -0.499599    -0.000000   0.000000     0.000000  -0.000000   )
- (  0.309356  -0.392823    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.012126   0.499864     0.000000  -0.000000    -0.000000   0.000000   )
-     freq (   10) =      12.849016 [THz] =     428.597024 [cm-1]
- (  0.000000   0.000000     0.017654  -0.016438    -0.379752  -0.324334   )
- (  0.000000   0.000000    -0.012763  -0.020469     0.451132  -0.214204   )
- ( -0.000000  -0.000000    -0.003538   0.023878     0.482186   0.130109   )
- ( -0.000000  -0.000000    -0.002804   0.023976    -0.499432   0.000000   )
-     freq (   11) =      13.563047 [THz] =     452.414536 [cm-1]
- (  0.000000   0.000000    -0.435223  -0.172528    -0.133465  -0.113993   )
- (  0.000000  -0.000000     0.428435  -0.188755     0.129089  -0.118926   )
- ( -0.000000  -0.000000     0.448418   0.134570    -0.175432   0.006595   )
- ( -0.000000   0.000000    -0.443047   0.151319     0.175556   0.000000   )
-     freq (   12) =      13.673638 [THz] =     456.103468 [cm-1]
- (  0.000000  -0.000000    -0.384894   0.318196    -0.018796  -0.016006   )
- (  0.000000   0.000000    -0.104704   0.488292     0.022873   0.009290   )
- ( -0.000000   0.000000     0.396649  -0.303408     0.011412   0.021943   )
- (  0.000000  -0.000000     0.086161  -0.491897    -0.024733   0.000000   )
+     freq (    1) =       0.584443 [THz] =      19.494924 [cm-1]
+ ( -0.000000   0.000000    -0.077808   0.135362     0.361193   0.308560   )
+ (  0.000000   0.000000    -0.041308  -0.150567     0.427126  -0.207926   )
+ ( -0.000000   0.000000    -0.066067   0.141490     0.459710   0.119314   )
+ (  0.000000   0.000000    -0.028403  -0.153549     0.474941   0.000000   )
+     freq (    2) =       1.811927 [THz] =      60.439379 [cm-1]
+ (  0.000000   0.000000     0.481436  -0.061405     0.091125   0.078095   )
+ (  0.000000   0.000000     0.325283  -0.360198    -0.012089  -0.119401   )
+ (  0.000000   0.000000     0.481285  -0.062766    -0.068682   0.098762   )
+ (  0.000000   0.000000     0.326314  -0.359296    -0.120296   0.000000   )
+     freq (    3) =       1.930365 [THz] =      64.390037 [cm-1]
+ ( -0.345451   0.361479    -0.000000  -0.000000    -0.000000  -0.000000   )
+ (  0.003943   0.499988    -0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.321704   0.382757    -0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.027932   0.499216    -0.000000   0.000000    -0.000000   0.000000   )
+     freq (    4) =       4.525893 [THz] =     150.967546 [cm-1]
+ (  0.000000   0.000000     0.104593   0.049440    -0.369865  -0.315912   )
+ ( -0.000000   0.000000     0.088446  -0.074573    -0.276644   0.400086   )
+ (  0.000000   0.000000     0.115691   0.000746     0.470230  -0.124557   )
+ ( -0.000000   0.000000     0.111643  -0.030345     0.486447   0.000000   )
+     freq (    5) =       5.179266 [THz] =     172.761722 [cm-1]
+ ( -0.493864  -0.078158     0.000000   0.000000    -0.000000  -0.000000   )
+ (  0.445980  -0.226079     0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.485935  -0.117715     0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.426284  -0.261288     0.000000  -0.000000     0.000000   0.000000   )
+     freq (    6) =       6.606578 [THz] =     220.371705 [cm-1]
+ ( -0.000000  -0.000000    -0.232749   0.414073    -0.118672  -0.101339   )
+ (  0.000000  -0.000000    -0.068808  -0.469994    -0.147116   0.052051   )
+ (  0.000000  -0.000000    -0.252930   0.402113    -0.145671  -0.055951   )
+ ( -0.000000  -0.000000    -0.091935  -0.466064    -0.156047   0.000000   )
+     freq (    7) =      10.780786 [THz] =     359.608328 [cm-1]
+ (  0.000000   0.000000    -0.178562   0.002533     0.355151   0.303304   )
+ (  0.000000  -0.000000     0.169583  -0.055969    -0.236510   0.402726   )
+ ( -0.000000   0.000000     0.165275   0.067575     0.441363  -0.152644   )
+ ( -0.000000   0.000000    -0.134110   0.117884    -0.467014   0.000000   )
+     freq (    8) =      12.468193 [THz] =     415.894148 [cm-1]
+ (  0.496712  -0.057260    -0.000000   0.000000    -0.000000  -0.000000   )
+ (  0.369028  -0.337372     0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.499708   0.017028     0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.340625   0.366023    -0.000000   0.000000     0.000000   0.000000   )
+     freq (    9) =      12.637251 [THz] =     421.533310 [cm-1]
+ (  0.229541  -0.444180     0.000000   0.000000     0.000000   0.000000   )
+ (  0.144579   0.478625    -0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.200776   0.457935     0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.113786  -0.486896    -0.000000  -0.000000     0.000000   0.000000   )
+     freq (   10) =      12.848862 [THz] =     428.591906 [cm-1]
+ (  0.000000  -0.000000     0.017652  -0.016535    -0.379756  -0.324343   )
+ ( -0.000000   0.000000    -0.012746  -0.020556     0.451021  -0.214460   )
+ ( -0.000000   0.000000    -0.003586   0.023942     0.482242   0.129839   )
+ (  0.000000  -0.000000    -0.002762   0.024051    -0.499416   0.000000   )
+     freq (   11) =      13.563164 [THz] =     452.418458 [cm-1]
+ ( -0.000000  -0.000000    -0.435281  -0.172354    -0.133497  -0.114026   )
+ ( -0.000000   0.000000     0.428393  -0.188825     0.129052  -0.119033   )
+ (  0.000000   0.000000     0.448436   0.134393    -0.175499   0.006696   )
+ (  0.000000  -0.000000    -0.442986   0.151393     0.175627   0.000000   )
+     freq (   12) =      13.673611 [THz] =     456.102557 [cm-1]
+ (  0.000000   0.000000    -0.384380   0.318840    -0.018852  -0.016038   )
+ (  0.000000  -0.000000    -0.103993   0.488459     0.022956   0.009254   )
+ (  0.000000   0.000000     0.396135  -0.304041     0.011523   0.021989   )
+ (  0.000000   0.000000     0.085427  -0.492002    -0.024826   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0000      0.1433      0.0000
  **************************************************************************
-     freq (    1) =       0.526466 [THz] =      17.561020 [cm-1]
- ( -0.000000   0.000000     0.062418  -0.124684    -0.388476  -0.282322   )
- (  0.000000   0.000000     0.032955   0.135485    -0.441772   0.188299   )
- ( -0.000000   0.000000     0.052527  -0.129183    -0.467937  -0.107361   )
- (  0.000000   0.000000     0.022308   0.137658    -0.480095   0.000000   )
-     freq (    2) =       1.657123 [THz] =      55.275680 [cm-1]
- (  0.000000   0.000000    -0.480244   0.099216    -0.078627  -0.057487   )
- (  0.000000   0.000000    -0.328056   0.364496     0.009939   0.096892   )
- (  0.000000   0.000000    -0.479611   0.102200     0.049361  -0.084420   )
- (  0.000000   0.000000    -0.330312   0.362444     0.097792   0.000000   )
-     freq (    3) =       1.730552 [THz] =      57.724996 [cm-1]
- ( -0.254440   0.430418     0.000000   0.000000     0.000000   0.000000   )
- (  0.075710   0.494234     0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.229244   0.444351     0.000000   0.000000     0.000000   0.000000   )
- (  0.047136   0.497774     0.000000  -0.000000     0.000000   0.000000   )
-     freq (    4) =       4.449491 [THz] =     148.419050 [cm-1]
- (  0.000000   0.000000    -0.083932  -0.039309     0.397475   0.288800   )
- ( -0.000000   0.000000    -0.072130   0.058199     0.317091  -0.375294   )
- (  0.000000   0.000000    -0.092548   0.004642    -0.477166   0.117233   )
- ( -0.000000   0.000000    -0.090983   0.017573    -0.491357   0.000000   )
-     freq (    5) =       5.264732 [THz] =     175.612554 [cm-1]
- ( -0.499681  -0.018044     0.000000  -0.000000     0.000000   0.000000   )
- (  0.434503  -0.247413     0.000000   0.000000     0.000000  -0.000000   )
- ( -0.496935  -0.055222    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.414851  -0.279092    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    6) =       6.632649 [THz] =     221.241345 [cm-1]
- ( -0.000000   0.000000    -0.221983   0.425723    -0.112906  -0.082023   )
- (  0.000000   0.000000    -0.051414  -0.477361    -0.135044   0.035192   )
- (  0.000000   0.000000    -0.238994   0.416419    -0.129972  -0.050913   )
- ( -0.000000   0.000000    -0.070647  -0.474902    -0.139588   0.000000   )
-     freq (    7) =      10.689351 [THz] =     356.558359 [cm-1]
- (  0.000000   0.000000    -0.178949   0.004128     0.377727   0.274411   )
- (  0.000000  -0.000000     0.172110  -0.049174    -0.279252   0.374162   )
- ( -0.000000  -0.000000     0.168147   0.061384     0.445800  -0.138570   )
- (  0.000000   0.000000    -0.142349   0.108528    -0.466840   0.000000   )
-     freq (    8) =      12.463624 [THz] =     415.741739 [cm-1]
- ( -0.458281  -0.199956    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.494963   0.070818     0.000000  -0.000000     0.000000  -0.000000   )
- (  0.442102   0.233542     0.000000   0.000000     0.000000   0.000000   )
- (  0.488304  -0.107498    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    9) =      12.643706 [THz] =     421.748643 [cm-1]
- ( -0.309513   0.392673     0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.009091  -0.499908    -0.000000   0.000000     0.000000  -0.000000   )
- (  0.286408  -0.409853    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.019699   0.499621     0.000000  -0.000000    -0.000000   0.000000   )
-     freq (   10) =      12.846228 [THz] =     428.504030 [cm-1]
- (  0.000000   0.000000     0.017921  -0.016115    -0.404029  -0.293539   )
- (  0.000000   0.000000    -0.013666  -0.019852     0.461367  -0.191167   )
- ( -0.000000  -0.000000    -0.000563   0.024115     0.485647   0.116531   )
- ( -0.000000  -0.000000    -0.005079   0.023581    -0.499432   0.000000   )
-     freq (   11) =      13.564285 [THz] =     452.455850 [cm-1]
- (  0.000000   0.000000    -0.441887  -0.153727    -0.142665  -0.103655   )
- (  0.000000  -0.000000     0.435876  -0.170026     0.138718  -0.108880   )
- ( -0.000000  -0.000000     0.452601   0.118526    -0.176259   0.006548   )
- ( -0.000000   0.000000    -0.447889   0.135246     0.176381   0.000000   )
-     freq (   12) =      13.693053 [THz] =     456.751080 [cm-1]
- (  0.000000  -0.000000    -0.344412   0.361713    -0.018902  -0.013699   )
- (  0.000000   0.000000    -0.082409   0.492610     0.022305   0.006887   )
- ( -0.000000   0.000000     0.356137  -0.350170     0.014042   0.018698   )
- (  0.000000  -0.000000     0.066138  -0.495054    -0.023383   0.000000   )
+     freq (    1) =       0.472546 [THz] =      15.762442 [cm-1]
+ ( -0.000000   0.000000    -0.062554   0.124837     0.388423   0.282257   )
+ (  0.000000   0.000000    -0.033130  -0.135645     0.441599  -0.188498   )
+ ( -0.000000   0.000000    -0.052647   0.129347     0.467965   0.107089   )
+ (  0.000000   0.000000    -0.022467  -0.137832     0.480061   0.000000   )
+     freq (    2) =       1.657250 [THz] =      55.279897 [cm-1]
+ (  0.000000   0.000000     0.480062  -0.100457     0.078381   0.057177   )
+ (  0.000000   0.000000     0.327112  -0.365444    -0.010304  -0.096471   )
+ (  0.000000   0.000000     0.479445  -0.103477    -0.048652   0.084224   )
+ (  0.000000   0.000000     0.329419  -0.363398    -0.097267   0.000000   )
+     freq (    3) =       1.726705 [THz] =      57.596688 [cm-1]
+ ( -0.359169   0.347851    -0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.057618   0.496672    -0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.338537   0.367953    -0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.086123   0.492524    -0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    4) =       4.464249 [THz] =     148.911328 [cm-1]
+ (  0.000000   0.000000     0.083467   0.039201    -0.397549  -0.288851   )
+ ( -0.000000   0.000000     0.071651  -0.058047    -0.316816   0.375644   )
+ (  0.000000   0.000000     0.092089  -0.004833     0.477142  -0.117679   )
+ ( -0.000000   0.000000     0.090567  -0.017358     0.491439   0.000000   )
+     freq (    5) =       5.265509 [THz] =     175.638482 [cm-1]
+ (  0.491922   0.089568    -0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.465514   0.182501    -0.000000   0.000000     0.000000  -0.000000   )
+ (  0.483864   0.125960    -0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.450607   0.216664    -0.000000   0.000000    -0.000000   0.000000   )
+     freq (    6) =       6.633988 [THz] =     221.286017 [cm-1]
+ (  0.000000  -0.000000    -0.221691   0.425791    -0.113082  -0.082143   )
+ (  0.000000  -0.000000    -0.051663  -0.477258    -0.135212   0.035394   )
+ (  0.000000  -0.000000    -0.238745   0.416518    -0.130194  -0.050828   )
+ ( -0.000000  -0.000000    -0.070922  -0.474822    -0.139764   0.000000   )
+     freq (    7) =      10.689927 [THz] =     356.577585 [cm-1]
+ (  0.000000   0.000000    -0.179019   0.004162     0.377701   0.274396   )
+ (  0.000000  -0.000000     0.172148  -0.049299    -0.278935   0.374361   )
+ ( -0.000000  -0.000000     0.168221   0.061301     0.445678  -0.138919   )
+ ( -0.000000   0.000000    -0.142358   0.108584    -0.466827   0.000000   )
+     freq (    8) =      12.463827 [THz] =     415.748510 [cm-1]
+ ( -0.499957  -0.006599     0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.428773   0.257204    -0.000000   0.000000    -0.000000   0.000000   )
+ (  0.498075   0.043824    -0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.408421  -0.288430     0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    9) =      12.643917 [THz] =     421.755663 [cm-1]
+ ( -0.197617   0.459275     0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.137868  -0.480603    -0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.170851  -0.469919    -0.000000   0.000000     0.000000   0.000000   )
+ (  0.109969   0.487771     0.000000   0.000000    -0.000000   0.000000   )
+     freq (   10) =      12.846252 [THz] =     428.504851 [cm-1]
+ ( -0.000000   0.000000    -0.017899   0.016172     0.404035   0.293549   )
+ (  0.000000  -0.000000     0.013642   0.019895    -0.461274   0.191421   )
+ (  0.000000  -0.000000     0.000586  -0.024143    -0.485696  -0.116269   )
+ ( -0.000000   0.000000     0.005051  -0.023616     0.499419   0.000000   )
+     freq (   11) =      13.564458 [THz] =     452.461612 [cm-1]
+ ( -0.000000  -0.000000    -0.441912  -0.153619    -0.142705  -0.103692   )
+ ( -0.000000   0.000000     0.435851  -0.170057     0.138722  -0.108963   )
+ (  0.000000   0.000000     0.452591   0.118410    -0.176336   0.006607   )
+ (  0.000000  -0.000000    -0.447840   0.135273     0.176460   0.000000   )
+     freq (   12) =      13.693019 [THz] =     456.749963 [cm-1]
+ ( -0.000000  -0.000000     0.344272  -0.361866     0.018930   0.013712   )
+ ( -0.000000   0.000000     0.082278  -0.492647    -0.022337  -0.006887   )
+ ( -0.000000  -0.000000    -0.355985   0.350297    -0.014087  -0.018731   )
+ ( -0.000000  -0.000000    -0.065993   0.495054     0.023437   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0000      0.1254      0.0000
  **************************************************************************
-     freq (    1) =       0.438644 [THz] =      14.631587 [cm-1]
- (  0.000000  -0.000000    -0.048384   0.112526     0.413349   0.253370   )
- ( -0.000000  -0.000000    -0.025450  -0.119814     0.454908  -0.167668   )
- (  0.000000  -0.000000    -0.040371   0.115663     0.475347   0.094763   )
- ( -0.000000  -0.000000    -0.016979  -0.121324     0.484701   0.000000   )
-     freq (    2) =       1.485795 [THz] =      49.560772 [cm-1]
- (  0.000000   0.000000    -0.472782   0.143531    -0.065005  -0.040251   )
- (  0.000000   0.000000    -0.325081   0.372084     0.009993   0.075802   )
- (  0.000000   0.000000    -0.471540   0.147536     0.031590  -0.070110   )
- (  0.000000   0.000000    -0.328222   0.369307     0.076898   0.000000   )
-     freq (    3) =       1.524267 [THz] =      50.844086 [cm-1]
- ( -0.238833   0.439270     0.000000   0.000000     0.000000   0.000000   )
- (  0.051352   0.497355     0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.216076   0.450901     0.000000   0.000000     0.000000   0.000000   )
- (  0.025871   0.499331     0.000000  -0.000000     0.000000   0.000000   )
-     freq (    4) =       4.398336 [THz] =     146.712689 [cm-1]
- ( -0.000000  -0.000000     0.064381   0.030685    -0.421937  -0.258578   )
- (  0.000000  -0.000000     0.056113  -0.044021    -0.355180   0.344588   )
- ( -0.000000  -0.000000     0.070833  -0.008176     0.482932  -0.108225   )
- (  0.000000  -0.000000     0.070906  -0.007511     0.494910   0.000000   )
-     freq (    5) =       5.343766 [THz] =     178.248855 [cm-1]
- (  0.499953   0.007313    -0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.446354   0.225330    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.498303   0.041085    -0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.430094   0.254977     0.000000   0.000000     0.000000   0.000000   )
-     freq (    6) =       6.651439 [THz] =     221.868133 [cm-1]
- ( -0.000000   0.000000    -0.210529   0.436561    -0.104724  -0.064173   )
- (  0.000000   0.000000    -0.032970  -0.483551    -0.121083   0.020597   )
- (  0.000000   0.000000    -0.224547   0.429526    -0.114029  -0.045712   )
- ( -0.000000   0.000000    -0.048599  -0.482237    -0.122851   0.000000   )
-     freq (    7) =      10.608703 [THz] =     353.868245 [cm-1]
- ( -0.000000  -0.000000     0.179140  -0.005168    -0.398020  -0.243887   )
- ( -0.000000   0.000000    -0.174089   0.042555     0.319031  -0.340763   )
- (  0.000000   0.000000    -0.170675  -0.054680    -0.450022   0.123860   )
- ( -0.000000  -0.000000     0.150046  -0.098011     0.466756   0.000000   )
-     freq (    8) =      12.459565 [THz] =     415.606353 [cm-1]
- ( -0.468244  -0.175358    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.496185   0.061670     0.000000  -0.000000     0.000000  -0.000000   )
- (  0.455316   0.206602     0.000000   0.000000     0.000000   0.000000   )
- (  0.490877  -0.095063    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    9) =      12.649703 [THz] =     421.948671 [cm-1]
- (  0.285425  -0.410517    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.003403   0.499980     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.264085   0.424579     0.000000   0.000000    -0.000000  -0.000000   )
- (  0.028947  -0.499169    -0.000000   0.000000     0.000000   0.000000   )
-     freq (   10) =      12.839104 [THz] =     428.266414 [cm-1]
- ( -0.000000  -0.000000    -0.017349   0.014727     0.425868   0.260967   )
- ( -0.000000  -0.000000     0.013956   0.017975    -0.470371   0.167983   )
- (  0.000000   0.000000    -0.002553  -0.022636    -0.488857  -0.102541   )
- (  0.000000   0.000000     0.007146  -0.021630     0.499496   0.000000   )
-     freq (   11) =      13.564848 [THz] =     452.474614 [cm-1]
- (  0.000000   0.000000    -0.447809  -0.134698    -0.150893  -0.092470   )
- (  0.000000  -0.000000     0.442687  -0.150681     0.147477  -0.097825   )
- ( -0.000000  -0.000000     0.456203   0.102724    -0.176890   0.006352   )
- ( -0.000000   0.000000    -0.452223   0.119029     0.177004   0.000000   )
-     freq (   12) =      13.710788 [THz] =     457.342650 [cm-1]
- (  0.000000  -0.000000    -0.306426   0.394549    -0.017779  -0.010870   )
- (  0.000000   0.000000    -0.069076   0.494767     0.020189   0.005162   )
- ( -0.000000   0.000000     0.317337  -0.385826     0.014556   0.014959   )
- (  0.000000  -0.000000     0.055215  -0.496503    -0.020873   0.000000   )
+     freq (    1) =       0.369323 [THz] =      12.319298 [cm-1]
+ (  0.000000  -0.000000     0.048653  -0.112849    -0.413254  -0.253278   )
+ ( -0.000000  -0.000000     0.025715   0.120169    -0.454708   0.167837   )
+ (  0.000000  -0.000000     0.040619  -0.115998    -0.475325  -0.094496   )
+ ( -0.000000  -0.000000     0.017221   0.121691    -0.484627   0.000000   )
+     freq (    2) =       1.484822 [THz] =      49.528337 [cm-1]
+ (  0.000000   0.000000     0.472648  -0.143889     0.065258   0.040182   )
+ (  0.000000   0.000000     0.324730  -0.372359    -0.009954  -0.075987   )
+ (  0.000000   0.000000     0.471434  -0.147892    -0.031449   0.070110   )
+ (  0.000000   0.000000     0.327885  -0.369613    -0.076840   0.000000   )
+     freq (    3) =       1.519408 [THz] =      50.681985 [cm-1]
+ ( -0.419958   0.271364    -0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.192967   0.461266    -0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.405530   0.292477    -0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.216295   0.450792    -0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    4) =       4.402713 [THz] =     146.858698 [cm-1]
+ ( -0.000000  -0.000000    -0.064448  -0.030694     0.421934   0.258573   )
+ (  0.000000  -0.000000    -0.056170   0.044051     0.355137  -0.344625   )
+ ( -0.000000  -0.000000    -0.070910   0.008198    -0.482904   0.108280   )
+ (  0.000000  -0.000000    -0.070986   0.007515    -0.494894   0.000000   )
+     freq (    5) =       5.344309 [THz] =     178.266953 [cm-1]
+ (  0.476762   0.150690    -0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.492287   0.087540    -0.000000   0.000000     0.000000  -0.000000   )
+ (  0.465469   0.182561    -0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.485226   0.120607    -0.000000   0.000000    -0.000000   0.000000   )
+     freq (    6) =       6.653089 [THz] =     221.923156 [cm-1]
+ ( -0.000000   0.000000     0.210148  -0.436611     0.105081   0.064379   )
+ (  0.000000   0.000000     0.033291   0.483408     0.121461  -0.020830   )
+ ( -0.000000   0.000000     0.224212  -0.429610     0.114449   0.045690   )
+ (  0.000000   0.000000     0.048947   0.482120     0.123233   0.000000   )
+     freq (    7) =      10.609060 [THz] =     353.880138 [cm-1]
+ (  0.000000  -0.000000    -0.179219   0.005164     0.397991   0.243872   )
+ (  0.000000  -0.000000     0.174157  -0.042608    -0.318952   0.340793   )
+ ( -0.000000  -0.000000     0.170729   0.054666     0.449987  -0.123929   )
+ ( -0.000000   0.000000    -0.150085   0.098035    -0.466741   0.000000   )
+     freq (    8) =      12.459766 [THz] =     415.613041 [cm-1]
+ ( -0.499193  -0.028397     0.000000   0.000000     0.000000   0.000000   )
+ ( -0.455491   0.206223    -0.000000   0.000000    -0.000000   0.000000   )
+ (  0.496133   0.062071    -0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.440512  -0.236537     0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    9) =      12.649906 [THz] =     421.955457 [cm-1]
+ ( -0.158890   0.474069     0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.136903  -0.480880    -0.000000  -0.000000     0.000000  -0.000000   )
+ (  0.134452  -0.481596    -0.000000   0.000000     0.000000   0.000000   )
+ (  0.112144   0.487274     0.000000   0.000000    -0.000000   0.000000   )
+     freq (   10) =      12.839309 [THz] =     428.273237 [cm-1]
+ (  0.000000   0.000000    -0.017314   0.014732     0.425877   0.260977   )
+ (  0.000000  -0.000000     0.013929   0.017967    -0.470307   0.168201   )
+ ( -0.000000  -0.000000    -0.002556  -0.022621    -0.488892  -0.102320   )
+ ( -0.000000   0.000000     0.007135  -0.021618     0.499484   0.000000   )
+     freq (   11) =      13.565038 [THz] =     452.480955 [cm-1]
+ (  0.000000   0.000000     0.447806   0.134672     0.150934   0.092503   )
+ (  0.000000  -0.000000    -0.442683   0.150659    -0.147516   0.097861   )
+ ( -0.000000  -0.000000    -0.456172  -0.102686     0.176968  -0.006356   )
+ ( -0.000000   0.000000     0.452192  -0.118993    -0.177082   0.000000   )
+     freq (   12) =      13.710743 [THz] =     457.341175 [cm-1]
+ ( -0.000000  -0.000000     0.306736  -0.394327     0.017769   0.010862   )
+ ( -0.000000   0.000000     0.069504  -0.494722    -0.020168  -0.005193   )
+ ( -0.000000  -0.000000    -0.317627   0.385568    -0.014534  -0.014985   )
+ ( -0.000000  -0.000000    -0.055635   0.496442     0.020876   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0000      0.1075      0.0000
  **************************************************************************
-     freq (    1) =       0.358230 [THz] =      11.949278 [cm-1]
- ( -0.000000   0.000000     0.035873  -0.099025    -0.435528  -0.221973   )
- (  0.000000   0.000000     0.018788   0.103634    -0.466544   0.145924   )
- ( -0.000000   0.000000     0.029693  -0.101069    -0.481829  -0.081822   )
- (  0.000000   0.000000     0.012353   0.104614    -0.488727   0.000000   )
-     freq (    2) =       1.299125 [THz] =      43.334144 [cm-1]
- (  0.000000   0.000000    -0.457461   0.193144    -0.051758  -0.026851   )
- (  0.000000   0.000000    -0.316378   0.382727     0.010856   0.057289   )
- (  0.000000   0.000000    -0.455589   0.197503     0.016882  -0.056312   )
- (  0.000000   0.000000    -0.320016   0.379683     0.058788   0.000000   )
-     freq (    3) =       1.314337 [THz] =      43.841559 [cm-1]
- ( -0.236004   0.440796     0.000000   0.000000     0.000000   0.000000   )
- (  0.012013   0.499855     0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.216221   0.450832     0.000000   0.000000     0.000000   0.000000   )
- ( -0.010171   0.499897     0.000000  -0.000000     0.000000   0.000000   )
-     freq (    4) =       4.352277 [THz] =     145.176326 [cm-1]
- (  0.000000   0.000000    -0.047257  -0.023602     0.442988   0.225725   )
- ( -0.000000   0.000000    -0.041747   0.032365     0.390463  -0.307780   )
- (  0.000000   0.000000    -0.051880   0.009853    -0.487677   0.096966   )
- ( -0.000000   0.000000    -0.052805   0.000453    -0.497223   0.000000   )
-     freq (    5) =       5.414607 [THz] =     180.611836 [cm-1]
- (  0.500006  -0.000463    -0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.458117   0.200337    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.499125   0.029473    -0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.445290   0.227399    -0.000000   0.000000     0.000000   0.000000   )
-     freq (    6) =       6.663573 [THz] =     222.272873 [cm-1]
- (  0.000000  -0.000000     0.199284  -0.446175     0.094329   0.048065   )
- ( -0.000000  -0.000000     0.012633   0.488494     0.105555  -0.008149   )
- ( -0.000000  -0.000000     0.210521  -0.440991     0.097772   0.040671   )
- (  0.000000  -0.000000     0.024999   0.488024     0.105894   0.000000   )
-     freq (    7) =      10.538613 [THz] =     351.530303 [cm-1]
- ( -0.000000   0.000000     0.179152  -0.005622    -0.415917  -0.211905   )
- ( -0.000000   0.000000    -0.175585   0.036014     0.355545  -0.302454   )
- (  0.000000   0.000000    -0.172804  -0.047627    -0.454061   0.108078   )
- (  0.000000  -0.000000     0.157079  -0.086347     0.466747   0.000000   )
-     freq (    8) =      12.455810 [THz] =     415.481083 [cm-1]
- ( -0.476797  -0.150552    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.497228   0.052593     0.000000  -0.000000     0.000000  -0.000000   )
- (  0.466925   0.178827     0.000000   0.000000     0.000000   0.000000   )
- (  0.493184  -0.082267    -0.000000   0.000000    -0.000000   0.000000   )
-     freq (    9) =      12.654947 [THz] =     422.123589 [cm-1]
- (  0.260688  -0.426655    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.016478   0.499721     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.241514   0.437811     0.000000   0.000000    -0.000000  -0.000000   )
- (  0.038629  -0.498513    -0.000000   0.000000     0.000000   0.000000   )
-     freq (   10) =      12.829289 [THz] =     427.939009 [cm-1]
- (  0.000000   0.000000     0.016371  -0.012714    -0.445109  -0.226790   )
- (  0.000000   0.000000    -0.013868  -0.015405     0.478165  -0.144616   )
- ( -0.000000  -0.000000     0.005401   0.020035     0.491732   0.088229   )
- ( -0.000000  -0.000000    -0.008854   0.018767    -0.499584   0.000000   )
-     freq (   11) =      13.564932 [THz] =     452.477411 [cm-1]
- ( -0.000000  -0.000000     0.452956   0.115512     0.158101   0.080559   )
- ( -0.000000   0.000000    -0.448806   0.130711    -0.155297   0.085841   )
- (  0.000000   0.000000    -0.459242  -0.087202     0.177365  -0.005980   )
- (  0.000000  -0.000000     0.456043  -0.102628    -0.177466   0.000000   )
-     freq (   12) =      13.726726 [THz] =     457.874278 [cm-1]
- ( -0.000000   0.000000     0.268959  -0.421127     0.015781   0.008021   )
- ( -0.000000  -0.000000     0.059993  -0.496072    -0.017282  -0.003837   )
- (  0.000000  -0.000000    -0.278599   0.414811    -0.013690  -0.011269   )
- ( -0.000000   0.000000    -0.048537   0.497323     0.017732   0.000000   )
+     freq (    1) =       0.276289 [THz] =       9.216000 [cm-1]
+ (  0.000000  -0.000000     0.036252  -0.099507    -0.435407  -0.221874   )
+ ( -0.000000  -0.000000     0.019127   0.104163    -0.466343   0.146054   )
+ (  0.000000  -0.000000     0.030048  -0.101563    -0.481769  -0.081591   )
+ ( -0.000000  -0.000000     0.012667   0.105154    -0.488629   0.000000   )
+     freq (    2) =       1.297621 [THz] =      43.283964 [cm-1]
+ ( -0.000000  -0.000000    -0.457798   0.192180    -0.052417  -0.026864   )
+ ( -0.000000  -0.000000    -0.317080   0.382063     0.010448   0.057966   )
+ ( -0.000000  -0.000000    -0.455972   0.196523     0.017185  -0.056501   )
+ ( -0.000000  -0.000000    -0.320703   0.379053     0.059057   0.000000   )
+     freq (    3) =       1.308822 [THz] =      43.657588 [cm-1]
+ ( -0.481406  -0.135095     0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.485430   0.119832    -0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.486923  -0.113595     0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.490266   0.098168    -0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    4) =       4.340801 [THz] =     144.793536 [cm-1]
+ (  0.000000  -0.000000    -0.047741  -0.023660     0.442951   0.225702   )
+ ( -0.000000  -0.000000    -0.042230   0.032489     0.390625  -0.307505   )
+ (  0.000000  -0.000000    -0.052377   0.009763    -0.487683   0.096648   )
+ ( -0.000000  -0.000000    -0.053275   0.000605    -0.497168   0.000000   )
+     freq (    5) =       5.414889 [THz] =     180.621253 [cm-1]
+ ( -0.481661   0.134212     0.000000  -0.000000     0.000000   0.000000   )
+ (  0.387834  -0.315586     0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.488814   0.105124     0.000000  -0.000000    -0.000000   0.000000   )
+ (  0.368226  -0.338230     0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    6) =       6.665145 [THz] =     222.325316 [cm-1]
+ (  0.000000  -0.000000    -0.198797   0.446233    -0.094858  -0.048318   )
+ ( -0.000000  -0.000000    -0.013065  -0.488338    -0.106124   0.008376   )
+ (  0.000000  -0.000000    -0.210076   0.441088    -0.098366  -0.040705   )
+ (  0.000000  -0.000000    -0.025455  -0.487896    -0.106456   0.000000   )
+     freq (    7) =      10.538766 [THz] =     351.535387 [cm-1]
+ ( -0.000000   0.000000     0.179229  -0.005575    -0.415889  -0.211892   )
+ ( -0.000000  -0.000000    -0.175668   0.035985     0.355680  -0.302247   )
+ (  0.000000   0.000000    -0.172831  -0.047686    -0.454105   0.107835   )
+ (  0.000000  -0.000000     0.157138  -0.086327     0.466733   0.000000   )
+     freq (    8) =      12.456013 [THz] =     415.487882 [cm-1]
+ (  0.498174   0.042686    -0.000000  -0.000000    -0.000000  -0.000000   )
+ (  0.473709  -0.159997     0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.494725  -0.072441     0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.463279   0.188077    -0.000000   0.000000     0.000000   0.000000   )
+     freq (    9) =      12.655148 [THz] =     422.130308 [cm-1]
+ ( -0.416599   0.276467     0.000000  -0.000000     0.000000   0.000000   )
+ (  0.226164  -0.445914     0.000000  -0.000000    -0.000000  -0.000000   )
+ (  0.403936  -0.294697    -0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.245743   0.435456    -0.000000   0.000000     0.000000   0.000000   )
+     freq (   10) =      12.829628 [THz] =     427.950330 [cm-1]
+ (  0.000000   0.000000    -0.016332   0.012666     0.445120   0.226799   )
+ (  0.000000  -0.000000     0.013843   0.015347    -0.478131   0.144777   )
+ ( -0.000000  -0.000000    -0.005426  -0.019977    -0.491750  -0.088069   )
+ ( -0.000000   0.000000     0.008863  -0.018708     0.499574   0.000000   )
+     freq (   11) =      13.565098 [THz] =     452.482949 [cm-1]
+ (  0.000000   0.000000     0.452935   0.115571     0.158136   0.080584   )
+ (  0.000000  -0.000000    -0.448823   0.130632    -0.155357   0.085820   )
+ ( -0.000000  -0.000000    -0.459197  -0.087243     0.177436  -0.005929   )
+ ( -0.000000   0.000000     0.456028  -0.102529    -0.177535   0.000000   )
+     freq (   12) =      13.726670 [THz] =     457.872415 [cm-1]
+ (  0.000000   0.000000    -0.269756   0.420633    -0.015729  -0.007996   )
+ (  0.000000  -0.000000    -0.060953   0.495969     0.017211   0.003888   )
+ (  0.000000  -0.000000     0.279372  -0.414279     0.013610   0.011290   )
+ (  0.000000   0.000000     0.049495  -0.497218    -0.017683   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0000      0.0895      0.0000
  **************************************************************************
-     freq (    1) =       0.284956 [THz] =       9.505098 [cm-1]
- (  0.000000  -0.000000    -0.025034   0.084349     0.454751   0.188414   )
- ( -0.000000  -0.000000    -0.013033  -0.087014     0.476574  -0.123191   )
- (  0.000000  -0.000000    -0.020563   0.085565     0.487350   0.068597   )
- ( -0.000000  -0.000000    -0.008436  -0.087596     0.492154   0.000000   )
-     freq (    2) =       1.099919 [THz] =      36.689358 [cm-1]
- ( -0.000000  -0.000000     0.431902  -0.248184     0.039500   0.016912   )
- ( -0.000000  -0.000000     0.300359  -0.397390    -0.011828  -0.041308   )
- ( -0.000000  -0.000000     0.429504  -0.252302    -0.005448   0.043124   )
- ( -0.000000  -0.000000     0.304144  -0.394495    -0.043466   0.000000   )
-     freq (    3) =       1.101045 [THz] =      36.726894 [cm-1]
- ( -0.485940  -0.117736    -0.000000   0.000000    -0.000000   0.000000   )
- ( -0.490777   0.095587     0.000000   0.000000     0.000000   0.000000   )
- ( -0.490001  -0.099497    -0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.494007   0.077183     0.000000   0.000000     0.000000   0.000000   )
-     freq (    4) =       4.310829 [THz] =     143.793777 [cm-1]
- ( -0.000000  -0.000000     0.032744   0.017805    -0.460636  -0.190809   )
- (  0.000000  -0.000000     0.029288  -0.023051    -0.422050   0.265457   )
- ( -0.000000  -0.000000     0.035871  -0.010064     0.491546  -0.083739   )
- (  0.000000  -0.000000     0.037052   0.003897     0.498627   0.000000   )
-     freq (    5) =       5.476413 [THz] =     182.673483 [cm-1]
- (  0.499976  -0.005504    -0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.469295   0.172534    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.499586   0.020186    -0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.459802   0.196409    -0.000000   0.000000     0.000000   0.000000   )
-     freq (    6) =       6.670490 [THz] =     222.503606 [cm-1]
- (  0.000000  -0.000000     0.189496  -0.454103     0.081995   0.033970   )
- ( -0.000000  -0.000000    -0.010771   0.491937     0.088727   0.002170   )
- ( -0.000000  -0.000000     0.198214  -0.450372     0.081158   0.035973   )
- (  0.000000  -0.000000    -0.001289   0.492059     0.088773   0.000000   )
-     freq (    7) =      10.479418 [THz] =     349.555763 [cm-1]
- ( -0.000000   0.000000     0.179046  -0.005544    -0.431296  -0.178638   )
- ( -0.000000   0.000000    -0.176668   0.029609     0.387989  -0.259601   )
- (  0.000000   0.000000    -0.174559  -0.040255    -0.457761   0.091366   )
- (  0.000000  -0.000000     0.163303  -0.073644     0.466790   0.000000   )
-     freq (    8) =      12.452398 [THz] =     415.367273 [cm-1]
- (  0.483991   0.125516     0.000000   0.000000     0.000000   0.000000   )
- (  0.498088  -0.043695    -0.000000   0.000000    -0.000000   0.000000   )
- ( -0.476902  -0.150212    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.495184   0.069223     0.000000  -0.000000     0.000000   0.000000   )
-     freq (    9) =      12.659390 [THz] =     422.271782 [cm-1]
- (  0.237716  -0.439869    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.032702   0.498923     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.221121   0.448455     0.000000   0.000000    -0.000000  -0.000000   )
- (  0.051322  -0.497366    -0.000000   0.000000     0.000000   0.000000   )
-     freq (   10) =      12.818306 [THz] =     427.572653 [cm-1]
- ( -0.000000  -0.000000    -0.015282   0.010426     0.461611   0.191201   )
- ( -0.000000  -0.000000     0.013577   0.012566    -0.484762   0.121031   )
- (  0.000000   0.000000    -0.007763  -0.016814    -0.494208  -0.073692   )
- (  0.000000   0.000000     0.010157  -0.015485     0.499672   0.000000   )
-     freq (   11) =      13.564715 [THz] =     452.470190 [cm-1]
- ( -0.000000  -0.000000     0.457307   0.096242     0.164253   0.068037   )
- ( -0.000000   0.000000    -0.454165   0.110120    -0.162106   0.073006   )
- (  0.000000   0.000000    -0.461740  -0.071990     0.177719  -0.005413   )
- (  0.000000  -0.000000     0.459334  -0.086014    -0.177801   0.000000   )
-     freq (   12) =      13.740715 [THz] =     458.340907 [cm-1]
- ( -0.000000   0.000000     0.230468  -0.443484     0.013265   0.005479   )
- ( -0.000000  -0.000000     0.052433  -0.497036    -0.014087  -0.002748   )
- (  0.000000  -0.000000    -0.238589   0.439168    -0.011991  -0.007931   )
- ( -0.000000   0.000000    -0.043278   0.497916     0.014377   0.000000   )
+     freq (    1) =       0.194859 [THz] =       6.499784 [cm-1]
+ ( -0.000000   0.000000    -0.025486   0.084945     0.454626   0.188326   )
+ (  0.000000   0.000000    -0.013426  -0.087664     0.476396  -0.123281   )
+ ( -0.000000   0.000000    -0.020992   0.086172     0.487274   0.068420   )
+ (  0.000000   0.000000    -0.008806  -0.088254     0.492054   0.000000   )
+     freq (    2) =       1.095331 [THz] =      36.536302 [cm-1]
+ ( -0.153809  -0.475756    -0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.338162  -0.368304    -0.000000   0.000000     0.000000   0.000000   )
+ ( -0.171489  -0.469670    -0.000000   0.000000     0.000000  -0.000000   )
+ ( -0.324153  -0.380688    -0.000000   0.000000     0.000000   0.000000   )
+     freq (    3) =       1.098387 [THz] =      36.638258 [cm-1]
+ ( -0.000000  -0.000000     0.433137  -0.245899     0.040369   0.016841   )
+ ( -0.000000  -0.000000     0.302347  -0.395804    -0.011213  -0.042280   )
+ ( -0.000000  -0.000000     0.430797  -0.250007    -0.005945   0.043447   )
+ ( -0.000000  -0.000000     0.306099  -0.392928    -0.043852   0.000000   )
+     freq (    4) =       4.279568 [THz] =     142.751039 [cm-1]
+ ( -0.000000   0.000000     0.033436   0.017853    -0.460598  -0.190790   )
+ (  0.000000   0.000000     0.029991  -0.023179    -0.422334   0.264926   )
+ ( -0.000000   0.000000     0.036577  -0.009925     0.491592  -0.083139   )
+ (  0.000000   0.000000     0.037720   0.003687     0.498573   0.000000   )
+     freq (    5) =       5.476436 [THz] =     182.674257 [cm-1]
+ (  0.499648  -0.019019    -0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.464470   0.185142    -0.000000   0.000000    -0.000000   0.000000   )
+ (  0.499945   0.006684    -0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.454324   0.208759    -0.000000   0.000000     0.000000   0.000000   )
+     freq (    6) =       6.671611 [THz] =     222.540998 [cm-1]
+ (  0.000000  -0.000000    -0.188863   0.454208    -0.082648  -0.034220   )
+ ( -0.000000  -0.000000     0.010168  -0.491804    -0.089430  -0.001983   )
+ (  0.000000  -0.000000    -0.197615   0.450522    -0.081872  -0.036045   )
+ (  0.000000  -0.000000     0.000672  -0.491956    -0.089455   0.000000   )
+     freq (    7) =      10.479432 [THz] =     349.556226 [cm-1]
+ ( -0.000000   0.000000     0.179113  -0.005459    -0.431272  -0.178629   )
+ ( -0.000000  -0.000000    -0.176750   0.029506     0.388257  -0.259153   )
+ (  0.000000   0.000000    -0.174560  -0.040376    -0.457853   0.090851   )
+ (  0.000000  -0.000000     0.163363  -0.073579     0.466780   0.000000   )
+     freq (    8) =      12.452610 [THz] =     415.374352 [cm-1]
+ (  0.495974   0.063319    -0.000000  -0.000000    -0.000000  -0.000000   )
+ (  0.488569  -0.106297     0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.492066  -0.088725     0.000000  -0.000000    -0.000000   0.000000   )
+ ( -0.482463   0.131265    -0.000000   0.000000     0.000000   0.000000   )
+     freq (    9) =      12.659594 [THz] =     422.278611 [cm-1]
+ (  0.154066  -0.475661    -0.000000   0.000000    -0.000000  -0.000000   )
+ (  0.058260   0.496584     0.000000   0.000000     0.000000  -0.000000   )
+ ( -0.136180   0.481109     0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.039654  -0.498436     0.000000  -0.000000    -0.000000   0.000000   )
+     freq (   10) =      12.818707 [THz] =     427.586042 [cm-1]
+ (  0.000000  -0.000000    -0.015248   0.010335     0.461624   0.191209   )
+ (  0.000000   0.000000     0.013559   0.012468    -0.484753   0.121128   )
+ ( -0.000000   0.000000    -0.007805  -0.016721    -0.494213  -0.073598   )
+ ( -0.000000  -0.000000     0.010183  -0.015389     0.499663   0.000000   )
+     freq (   11) =      13.564820 [THz] =     452.473695 [cm-1]
+ ( -0.000000  -0.000000    -0.457281  -0.096369    -0.164274  -0.068053   )
+ ( -0.000000   0.000000     0.454196  -0.109995     0.162166  -0.072933   )
+ (  0.000000  -0.000000     0.461692   0.072096    -0.177775   0.005316   )
+ (  0.000000  -0.000000    -0.459331   0.085865     0.177854   0.000000   )
+     freq (   12) =      13.740649 [THz] =     458.338721 [cm-1]
+ ( -0.000000  -0.000000     0.231726  -0.442842     0.013177   0.005446   )
+ ( -0.000000   0.000000     0.053848  -0.496896    -0.013979  -0.002806   )
+ ( -0.000000   0.000000    -0.239823   0.438488    -0.011871  -0.007949   )
+ ( -0.000000  -0.000000    -0.044698   0.497784     0.014287   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0000      0.0716      0.0000
  **************************************************************************
-     freq (    1) =       0.218369 [THz] =       7.283990 [cm-1]
- ( -0.000000   0.000000     0.015994  -0.068679    -0.470792  -0.153008   )
- (  0.000000   0.000000     0.008244   0.070033    -0.484907   0.099609   )
- ( -0.000000   0.000000     0.013036  -0.069316    -0.491890  -0.055141   )
- (  0.000000   0.000000     0.005233   0.070336    -0.494971   0.000000   )
-     freq (    2) =       0.884757 [THz] =      29.512320 [cm-1]
- ( -0.075639   0.494245    -0.000000  -0.000000     0.000000   0.000000   )
- (  0.095634   0.490768    -0.000000   0.000000     0.000000  -0.000000   )
- ( -0.060699   0.496302    -0.000000  -0.000000     0.000000  -0.000000   )
- (  0.080789   0.493430    -0.000000   0.000000     0.000000   0.000000   )
-     freq (    3) =       0.890820 [THz] =      29.714548 [cm-1]
- ( -0.000000  -0.000000    -0.392695   0.307991    -0.028643  -0.009939   )
- ( -0.000000  -0.000000    -0.274775   0.416613     0.012252   0.027732   )
- ( -0.000000  -0.000000    -0.389999   0.311392    -0.002524  -0.030703   )
- ( -0.000000  -0.000000    -0.278386   0.414204     0.030807   0.000000   )
-     freq (    4) =       4.273849 [THz] =     142.560241 [cm-1]
- (  0.000000   0.000000    -0.020907  -0.013045     0.474937   0.154320   )
- ( -0.000000   0.000000    -0.018908   0.015804     0.449117  -0.218343   )
- (  0.000000   0.000000    -0.022859   0.009170    -0.494635   0.068872   )
- ( -0.000000   0.000000    -0.023905  -0.005930    -0.499406   0.000000   )
-     freq (    5) =       5.528357 [THz] =     184.406147 [cm-1]
- ( -0.499943   0.007968     0.000000  -0.000000     0.000000   0.000000   )
- (  0.479421  -0.141993     0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.499822  -0.013102     0.000000   0.000000    -0.000000   0.000000   )
- (  0.473001  -0.162061     0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    6) =       6.673648 [THz] =     222.608929 [cm-1]
- (  0.000000  -0.000000     0.183564  -0.459544     0.068043   0.022118   )
- (  0.000000  -0.000000    -0.039547   0.493267     0.070789   0.010391   )
- ( -0.000000  -0.000000     0.190047  -0.456908     0.064124   0.031773   )
- (  0.000000  -0.000000    -0.032568   0.493784     0.071564   0.000000   )
-     freq (    7) =      10.431258 [THz] =     347.949322 [cm-1]
- ( -0.000000   0.000000     0.178876  -0.005002    -0.444048  -0.144272   )
- ( -0.000000   0.000000    -0.177413   0.023373     0.415615  -0.212736   )
- (  0.000000   0.000000    -0.175962  -0.032597    -0.460977   0.073894   )
- (  0.000000  -0.000000     0.168585  -0.060037     0.466862   0.000000   )
-     freq (    8) =      12.449402 [THz] =     415.267364 [cm-1]
- (  0.489816   0.100403     0.000000   0.000000     0.000000   0.000000   )
- (  0.498783  -0.034874    -0.000000   0.000000    -0.000000   0.000000   )
- ( -0.485150  -0.120950    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.496870   0.055857     0.000000  -0.000000     0.000000   0.000000   )
-     freq (    9) =      12.663008 [THz] =     422.392466 [cm-1]
- (  0.219745  -0.449117    -0.000000  -0.000000     0.000000   0.000000   )
- ( -0.055259   0.496931     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.206105   0.455551    -0.000000   0.000000    -0.000000  -0.000000   )
- (  0.070222  -0.495051    -0.000000   0.000000     0.000000   0.000000   )
-     freq (   10) =      12.807495 [THz] =     427.212047 [cm-1]
- ( -0.000000   0.000000    -0.014265   0.008104     0.475259   0.154417   )
- ( -0.000000  -0.000000     0.013208   0.009732    -0.490169   0.097210   )
- (  0.000000   0.000000    -0.009571  -0.013342    -0.496249  -0.059018   )
- (  0.000000   0.000000     0.011079  -0.012119     0.499746   0.000000   )
-     freq (   11) =      13.564348 [THz] =     452.457956 [cm-1]
- ( -0.000000  -0.000000     0.460855   0.076944     0.169320   0.055015   )
- ( -0.000000   0.000000    -0.458691   0.088938    -0.167827   0.059413   )
- (  0.000000   0.000000    -0.463723  -0.057098     0.177976  -0.004643   )
- (  0.000000  -0.000000     0.462076  -0.069173    -0.178036   0.000000   )
-     freq (   12) =      13.752566 [THz] =     458.736212 [cm-1]
- ( -0.000000   0.000000     0.189808  -0.462439     0.010527   0.003408   )
- ( -0.000000  -0.000000     0.044685  -0.497876    -0.010913  -0.001827   )
- (  0.000000  -0.000000    -0.196299   0.459722    -0.009837  -0.005109   )
- ( -0.000000   0.000000    -0.037672   0.498456     0.011085   0.000000   )
+     freq (    1) =       0.126315 [THz] =       4.213402 [cm-1]
+ (  0.000000  -0.000000     0.016480  -0.069318    -0.470684  -0.152941   )
+ ( -0.000000  -0.000000     0.008671   0.070721    -0.484770   0.099662   )
+ (  0.000000  -0.000000     0.013503  -0.069962    -0.491817  -0.055022   )
+ ( -0.000000  -0.000000     0.005641   0.071030    -0.494886   0.000000   )
+     freq (    2) =       0.879353 [THz] =      29.332074 [cm-1]
+ (  0.033029   0.498909     0.000000  -0.000000    -0.000000   0.000000   )
+ (  0.199500   0.458476     0.000000  -0.000000    -0.000000  -0.000000   )
+ (  0.048070   0.497683     0.000000  -0.000000    -0.000000   0.000000   )
+ (  0.185572   0.464287     0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    3) =       0.889585 [THz] =      29.673347 [cm-1]
+ ( -0.000000  -0.000000     0.394775  -0.305257     0.029500   0.009671   )
+ ( -0.000000  -0.000000     0.277566  -0.414712    -0.011664  -0.028770   )
+ ( -0.000000  -0.000000     0.392131  -0.308663     0.002126   0.031040   )
+ ( -0.000000  -0.000000     0.281145  -0.412307    -0.031113   0.000000   )
+     freq (    4) =       4.221521 [THz] =     140.814799 [cm-1]
+ (  0.000000  -0.000000    -0.021585  -0.013055     0.474914   0.154310   )
+ ( -0.000000  -0.000000    -0.019602   0.015877     0.449419  -0.217664   )
+ (  0.000000  -0.000000    -0.023547   0.009032    -0.494702   0.068134   )
+ ( -0.000000  -0.000000    -0.024559  -0.005735    -0.499372   0.000000   )
+     freq (    5) =       5.528145 [THz] =     184.399058 [cm-1]
+ (  0.500002  -0.002814    -0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.480868   0.137024    -0.000000  -0.000000    -0.000000   0.000000   )
+ (  0.499656   0.018267    -0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.474645   0.157169    -0.000000   0.000000     0.000000   0.000000   )
+     freq (    6) =       6.674041 [THz] =     222.622031 [cm-1]
+ ( -0.000000   0.000000     0.182710  -0.459749     0.068741   0.022322   )
+ (  0.000000   0.000000    -0.038687   0.493209     0.071541   0.010269   )
+ (  0.000000   0.000000     0.189219  -0.457161     0.064875   0.031864   )
+ ( -0.000000   0.000000    -0.031704   0.493756     0.072278   0.000000   )
+     freq (    7) =      10.431219 [THz] =     347.948028 [cm-1]
+ ( -0.000000   0.000000     0.178924  -0.004896    -0.444030  -0.144267   )
+ ( -0.000000  -0.000000    -0.177477   0.023225     0.415910  -0.212119   )
+ (  0.000000   0.000000    -0.175941  -0.032752    -0.461083   0.073218   )
+ ( -0.000000  -0.000000     0.168627  -0.059940     0.466860   0.000000   )
+     freq (    8) =      12.449626 [THz] =     415.274836 [cm-1]
+ (  0.481246   0.135653    -0.000000  -0.000000    -0.000000  -0.000000   )
+ (  0.499997   0.001402     0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.475101  -0.155821     0.000000  -0.000000    -0.000000  -0.000000   )
+ ( -0.499613   0.019679    -0.000000  -0.000000     0.000000   0.000000   )
+     freq (    9) =      12.663220 [THz] =     422.399546 [cm-1]
+ ( -0.117896   0.485891     0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.053031  -0.497170    -0.000000  -0.000000    -0.000000   0.000000   )
+ (  0.103183  -0.489248     0.000000   0.000000    -0.000000  -0.000000   )
+ (  0.038004   0.498564    -0.000000   0.000000     0.000000   0.000000   )
+     freq (   10) =      12.807883 [THz] =     427.224989 [cm-1]
+ ( -0.000000   0.000000     0.014243  -0.007988    -0.475272  -0.154423   )
+ ( -0.000000  -0.000000    -0.013201  -0.009614     0.490176  -0.097250   )
+ (  0.000000  -0.000000     0.009623   0.013231     0.496243   0.058981   )
+ (  0.000000   0.000000    -0.011117   0.012003    -0.499736   0.000000   )
+     freq (   11) =      13.564368 [THz] =     452.458597 [cm-1]
+ ( -0.000000  -0.000000    -0.460836  -0.077111    -0.169321  -0.055023   )
+ ( -0.000000   0.000000     0.458729  -0.088788     0.167870  -0.059305   )
+ (  0.000000  -0.000000     0.463682   0.057243    -0.178012   0.004522   )
+ (  0.000000   0.000000    -0.462079   0.068998     0.178070   0.000000   )
+     freq (   12) =      13.752494 [THz] =     458.733811 [cm-1]
+ (  0.000000   0.000000    -0.191406   0.461790    -0.010417  -0.003377   )
+ (  0.000000  -0.000000    -0.046399   0.497728     0.010788   0.001878   )
+ (  0.000000  -0.000000     0.197875  -0.459041     0.009701   0.005123   )
+ (  0.000000   0.000000     0.039395  -0.498319    -0.010971   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0000      0.0537      0.0000
  **************************************************************************
-     freq (    1) =       0.157772 [THz] =       5.262712 [cm-1]
- ( -0.000000   0.000000     0.008857  -0.052210    -0.483461  -0.116097   )
- (  0.000000   0.000000     0.004468   0.052767    -0.491466   0.075330   )
- ( -0.000000   0.000000     0.007150  -0.052482    -0.495433  -0.041507   )
- (  0.000000   0.000000     0.002743   0.052896    -0.497169   0.000000   )
-     freq (    2) =       0.665930 [THz] =      22.213041 [cm-1]
- ( -0.073731   0.494534    -0.000000   0.000000     0.000000   0.000000   )
- (  0.055084   0.496956    -0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.062448   0.496085    -0.000000   0.000000     0.000000   0.000000   )
- (  0.043750   0.498083    -0.000000  -0.000000     0.000000   0.000000   )
-     freq (    3) =       0.674235 [THz] =      22.490053 [cm-1]
- ( -0.000000  -0.000000    -0.335685   0.370003    -0.019400  -0.005376   )
- ( -0.000000  -0.000000    -0.236979   0.439804     0.011534   0.016499   )
- ( -0.000000  -0.000000    -0.333038   0.372385    -0.006855  -0.019394   )
- ( -0.000000  -0.000000    -0.240106   0.438102     0.020570   0.000000   )
-     freq (    4) =       4.241212 [THz] =     141.471599 [cm-1]
- (  0.000000   0.000000    -0.011746  -0.009091     0.485962   0.116670   )
- ( -0.000000   0.000000    -0.010722   0.010279     0.470946  -0.167275   )
- (  0.000000   0.000000    -0.012818   0.007481    -0.497001   0.052714   )
- ( -0.000000   0.000000    -0.013536  -0.006088    -0.499788   0.000000   )
-     freq (    5) =       5.569670 [THz] =     185.784197 [cm-1]
- ( -0.499939   0.008197     0.000000  -0.000000     0.000000   0.000000   )
- (  0.487980  -0.109003     0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.499931  -0.007923     0.000000   0.000000    -0.000000   0.000000   )
- (  0.484201  -0.124674     0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    6) =       6.674425 [THz] =     222.634851 [cm-1]
- (  0.000000  -0.000000     0.186676  -0.460644     0.052855   0.012701   )
- (  0.000000  -0.000000    -0.078802   0.490745     0.051795   0.016501   )
- (  0.000000  -0.000000     0.191195  -0.458794     0.046518   0.028153   )
- (  0.000000  -0.000000    -0.073978   0.491503     0.054374   0.000000   )
-     freq (    7) =      10.394099 [THz] =     346.709807 [cm-1]
- ( -0.000000   0.000000     0.178689  -0.004081    -0.454074  -0.109009   )
- ( -0.000000   0.000000    -0.177894   0.017318     0.437779  -0.162530   )
- (  0.000000   0.000000    -0.177033  -0.024691    -0.463593   0.055843   )
- (  0.000000  -0.000000     0.172809  -0.045685     0.466944   0.000000   )
-     freq (    8) =      12.446920 [THz] =     415.184550 [cm-1]
- (  0.494307   0.075238     0.000000   0.000000     0.000000   0.000000   )
- (  0.499316  -0.026146    -0.000000   0.000000    -0.000000   0.000000   )
- ( -0.491624  -0.091133    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.498213   0.042229     0.000000  -0.000000     0.000000   0.000000   )
-     freq (    9) =      12.665798 [THz] =     422.485556 [cm-1]
- (  0.210117  -0.453701     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.087211   0.492329     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.199733   0.458381    -0.000000   0.000000    -0.000000  -0.000000   )
- (  0.098406  -0.490227    -0.000000   0.000000     0.000000   0.000000   )
-     freq (   10) =      12.797965 [THz] =     426.894156 [cm-1]
- ( -0.000000   0.000000    -0.013422   0.005882     0.485962   0.116665   )
- ( -0.000000  -0.000000     0.012849   0.007048    -0.494386   0.073155   )
- (  0.000000  -0.000000    -0.010853  -0.009855    -0.497836  -0.044278   )
- (  0.000000   0.000000     0.011684  -0.008855     0.499801   0.000000   )
-     freq (   11) =      13.563950 [THz] =     452.444659 [cm-1]
- ( -0.000000  -0.000000     0.463600   0.057662     0.173278   0.041600   )
- ( -0.000000   0.000000    -0.462311   0.067224    -0.172382   0.045170   )
- (  0.000000   0.000000    -0.465224  -0.042511     0.178157  -0.003680   )
- (  0.000000  -0.000000     0.464247  -0.052110    -0.178195   0.000000   )
-     freq (   12) =      13.762070 [THz] =     459.053238 [cm-1]
- (  0.000000  -0.000000    -0.146251   0.478066    -0.007765  -0.001854   )
- (  0.000000   0.000000    -0.035703   0.498660     0.007912   0.001066   )
- ( -0.000000   0.000000     0.151086  -0.476560     0.007463   0.002880   )
- (  0.000000  -0.000000     0.030650  -0.498996    -0.007999   0.000000   )
+     freq (    1) =       0.071769 [THz] =       2.393941 [cm-1]
+ (  0.000000  -0.000000     0.009347  -0.052802    -0.483386  -0.116054   )
+ ( -0.000000  -0.000000     0.004913   0.053398    -0.491378   0.075355   )
+ (  0.000000  -0.000000     0.007627  -0.053079    -0.495380  -0.041438   )
+ ( -0.000000  -0.000000     0.003176   0.053530    -0.497110   0.000000   )
+     freq (    2) =       0.661340 [THz] =      22.059938 [cm-1]
+ (  0.000284  -0.500001    -0.000000   0.000000     0.000000  -0.000000   )
+ ( -0.127491  -0.483474    -0.000000   0.000000     0.000000   0.000000   )
+ ( -0.011113  -0.499876    -0.000000   0.000000     0.000000  -0.000000   )
+ ( -0.116438  -0.486253    -0.000000   0.000000     0.000000   0.000000   )
+     freq (    3) =       0.673413 [THz] =      22.462650 [cm-1]
+ (  0.000000   0.000000    -0.336868   0.368902    -0.020076  -0.004874   )
+ (  0.000000   0.000000    -0.238341   0.439047     0.011175   0.017376   )
+ (  0.000000   0.000000    -0.334247   0.371288    -0.006772  -0.019554   )
+ (  0.000000   0.000000    -0.241453   0.437351     0.020694   0.000000   )
+     freq (    4) =       4.170236 [THz] =     139.104102 [cm-1]
+ ( -0.000000   0.000000     0.012241   0.009064    -0.485954  -0.116667   )
+ (  0.000000   0.000000     0.011231  -0.010289    -0.471178   0.166597   )
+ ( -0.000000   0.000000     0.013320  -0.007374     0.497061  -0.052001   )
+ (  0.000000   0.000000     0.014015   0.005948     0.499773   0.000000   )
+     freq (    5) =       5.569262 [THz] =     185.770574 [cm-1]
+ (  0.500008   0.001488    -0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.490008   0.099510    -0.000000  -0.000000    -0.000000   0.000000   )
+ (  0.499679   0.017620    -0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.486523   0.115264    -0.000000   0.000000     0.000000   0.000000   )
+     freq (    6) =       6.673970 [THz] =     222.619678 [cm-1]
+ ( -0.000000   0.000000     0.185472  -0.461030     0.053500   0.012832   )
+ (  0.000000   0.000000    -0.077551   0.490851     0.052498   0.016458   )
+ (  0.000000   0.000000     0.190011  -0.459231     0.047215   0.028250   )
+ ( -0.000000   0.000000    -0.072731   0.491638     0.055021   0.000000   )
+     freq (    7) =      10.394080 [THz] =     346.709189 [cm-1]
+ (  0.000000   0.000000     0.178714  -0.003977    -0.454065  -0.109007   )
+ ( -0.000000  -0.000000    -0.177932   0.017163     0.438009  -0.161883   )
+ ( -0.000000   0.000000    -0.176995  -0.024846    -0.463682   0.055162   )
+ ( -0.000000  -0.000000     0.172821  -0.045581     0.466951   0.000000   )
+     freq (    8) =      12.447157 [THz] =     415.192452 [cm-1]
+ ( -0.449774   0.218409    -0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.396405   0.304733     0.000000   0.000000     0.000000  -0.000000   )
+ (  0.456588  -0.203784     0.000000   0.000000    -0.000000   0.000000   )
+ (  0.386367  -0.317365    -0.000000   0.000000     0.000000   0.000000   )
+     freq (    9) =      12.666020 [THz] =     422.492961 [cm-1]
+ (  0.088132  -0.492161    -0.000000   0.000000    -0.000000  -0.000000   )
+ (  0.040556   0.498342     0.000000   0.000000     0.000000  -0.000000   )
+ ( -0.076895   0.494062    -0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.029188  -0.499157     0.000000  -0.000000    -0.000000   0.000000   )
+     freq (   10) =      12.798284 [THz] =     426.904810 [cm-1]
+ (  0.000000  -0.000000    -0.013417   0.005765     0.485975   0.116670   )
+ (  0.000000   0.000000     0.012854   0.006931    -0.494400   0.073157   )
+ ( -0.000000   0.000000    -0.010909  -0.009746    -0.497824  -0.044278   )
+ (  0.000000  -0.000000     0.011730  -0.008741     0.499789   0.000000   )
+     freq (   11) =      13.563875 [THz] =     452.442164 [cm-1]
+ ( -0.000000   0.000000     0.463596   0.057831     0.173260   0.041601   )
+ ( -0.000000  -0.000000    -0.462348   0.067078    -0.172395   0.045054   )
+ (  0.000000   0.000000    -0.465195  -0.042660     0.178172  -0.003559   )
+ (  0.000000  -0.000000     0.464251  -0.051942    -0.178208   0.000000   )
+     freq (   12) =      13.761995 [THz] =     459.050725 [cm-1]
+ ( -0.000000  -0.000000     0.147959  -0.477546     0.007654   0.001833   )
+ ( -0.000000   0.000000     0.037473  -0.498535    -0.007793  -0.001102   )
+ ( -0.000000   0.000000    -0.152777   0.476018    -0.007335  -0.002891   )
+ ( -0.000000  -0.000000    -0.032430   0.498881     0.007884   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0000      0.0358      0.0000
  **************************************************************************
-     freq (    1) =       0.102150 [THz] =       3.407368 [cm-1]
- ( -0.000000   0.000000     0.003704  -0.035141    -0.492615  -0.078041   )
- (  0.000000   0.000000     0.001744   0.035292    -0.496193   0.050519   )
- ( -0.000000   0.000000     0.002930  -0.035221    -0.497969  -0.027742   )
- (  0.000000   0.000000     0.000967   0.035330    -0.498741   0.000000   )
-     freq (    2) =       0.445107 [THz] =      14.847164 [cm-1]
- ( -0.054100   0.497064    -0.000000   0.000000     0.000000   0.000000   )
- (  0.031941   0.498979    -0.000000   0.000000     0.000000  -0.000000   )
- ( -0.046508   0.497832    -0.000000   0.000000     0.000000   0.000000   )
- (  0.024322   0.499408    -0.000000   0.000000     0.000000   0.000000   )
-     freq (    3) =       0.452318 [THz] =      15.087717 [cm-1]
- (  0.000000   0.000000     0.258131  -0.428041     0.011761   0.002664   )
- (  0.000000   0.000000     0.185711  -0.464072    -0.009218  -0.007774   )
- (  0.000000   0.000000     0.255971  -0.429335     0.007479   0.009890   )
- (  0.000000   0.000000     0.188045  -0.463129    -0.012399   0.000000   )
-     freq (    4) =       4.211845 [THz] =     140.492013 [cm-1]
- ( -0.000000  -0.000000     0.005230   0.005729    -0.493780  -0.078207   )
- (  0.000000  -0.000000     0.004809  -0.006087    -0.486956   0.113179   )
- ( -0.000000  -0.000000     0.005695  -0.005254     0.498674  -0.035610   )
- (  0.000000  -0.000000     0.006054   0.004835     0.499944   0.000000   )
-     freq (    5) =       5.599693 [THz] =     186.785651 [cm-1]
- (  0.499962  -0.006659    -0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.494497   0.074021    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.499976   0.004246    -0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.492753   0.084785    -0.000000   0.000000     0.000000   0.000000   )
-     freq (    6) =       6.674026 [THz] =     222.621541 [cm-1]
- ( -0.000000   0.000000    -0.212423   0.451079    -0.036954  -0.005866   )
- ( -0.000000   0.000000     0.142187  -0.477890    -0.031463  -0.020251   )
- ( -0.000000   0.000000    -0.215202   0.449768    -0.027908  -0.024941   )
- ( -0.000000   0.000000     0.139241  -0.478764    -0.037429   0.000000   )
-     freq (    7) =      10.367783 [THz] =     345.832013 [cm-1]
- ( -0.000000   0.000000     0.178523  -0.002872    -0.461297  -0.073059   )
- ( -0.000000   0.000000    -0.178180   0.011429     0.453967  -0.109755   )
- (  0.000000   0.000000    -0.177787  -0.016586    -0.465519   0.037388   )
- (  0.000000  -0.000000     0.175888  -0.030766     0.467018   0.000000   )
-     freq (    8) =      12.445052 [THz] =     415.122243 [cm-1]
- (  0.497481   0.050124     0.000000   0.000000     0.000000   0.000000   )
- (  0.499697  -0.017421    -0.000000   0.000000    -0.000000   0.000000   )
- ( -0.496270  -0.060962    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.499198   0.028315     0.000000  -0.000000     0.000000   0.000000   )
-     freq (    9) =      12.667773 [THz] =     422.551430 [cm-1]
- (  0.224465  -0.446776     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.144523   0.478651     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.217626   0.450162    -0.000000   0.000000    -0.000000  -0.000000   )
- (  0.151815  -0.476402    -0.000000   0.000000     0.000000   0.000000   )
-     freq (   10) =      12.790567 [THz] =     426.647407 [cm-1]
- (  0.000000  -0.000000     0.012803  -0.003808    -0.493653  -0.078184   )
- (  0.000000   0.000000    -0.012556  -0.004558     0.497408  -0.048897   )
- ( -0.000000   0.000000     0.011684   0.006466     0.498965   0.029516   )
- ( -0.000000  -0.000000    -0.012046   0.005765    -0.499838   0.000000   )
-     freq (   11) =      13.563607 [THz] =     452.433219 [cm-1]
- ( -0.000000  -0.000000     0.465551   0.038416     0.176115   0.027893   )
- ( -0.000000   0.000000    -0.464954   0.045072    -0.175698   0.030410   )
- (  0.000000   0.000000    -0.466271  -0.028186     0.178276  -0.002551   )
- (  0.000000  -0.000000     0.465820  -0.034854    -0.178294   0.000000   )
-     freq (   12) =      13.769027 [THz] =     459.285316 [cm-1]
- ( -0.000000   0.000000     0.099579  -0.489957     0.005085   0.000797   )
- ( -0.000000  -0.000000     0.024996  -0.499348    -0.005124  -0.000489   )
- (  0.000000  -0.000000    -0.102776   0.489296    -0.004997  -0.001279   )
- ( -0.000000   0.000000    -0.021736   0.499501     0.005158   0.000000   )
+     freq (    1) =       0.032128 [THz] =       1.071681 [cm-1]
+ (  0.000000  -0.000000     0.004179  -0.035596    -0.492576  -0.078017   )
+ ( -0.000000  -0.000000     0.002195   0.035774    -0.496150   0.050528   )
+ (  0.000000  -0.000000     0.003400  -0.035680    -0.497941  -0.027709   )
+ ( -0.000000  -0.000000     0.001412   0.035814    -0.498711   0.000000   )
+     freq (    2) =       0.441771 [THz] =      14.735907 [cm-1]
+ (  0.007799  -0.499939    -0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.078049  -0.493871    -0.000000   0.000000     0.000000  -0.000000   )
+ (  0.000163  -0.500000    -0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.070498  -0.495005    -0.000000   0.000000     0.000000   0.000000   )
+     freq (    3) =       0.451868 [THz] =      15.072709 [cm-1]
+ (  0.000000   0.000000    -0.252374   0.431455    -0.012195  -0.001958   )
+ (  0.000000   0.000000    -0.179434   0.466529     0.009144   0.008303   )
+ (  0.000000   0.000000    -0.250205   0.432720    -0.007719  -0.009657   )
+ (  0.000000   0.000000    -0.181777   0.465624     0.012363   0.000000   )
+     freq (    4) =       4.129730 [THz] =     137.752950 [cm-1]
+ (  0.000000  -0.000000    -0.005478  -0.005691     0.493780   0.078206   )
+ ( -0.000000  -0.000000    -0.005065   0.006061     0.487076  -0.112658   )
+ (  0.000000  -0.000000    -0.005948   0.005188    -0.498708   0.035077   )
+ ( -0.000000  -0.000000    -0.006298  -0.004758    -0.499940   0.000000   )
+     freq (    5) =       5.599139 [THz] =     186.767175 [cm-1]
+ ( -0.500005  -0.002165     0.000000  -0.000000     0.000000   0.000000   )
+ (  0.495732  -0.065267     0.000000   0.000000     0.000000  -0.000000   )
+ ( -0.499819  -0.013080     0.000000   0.000000    -0.000000   0.000000   )
+ (  0.494169  -0.076071     0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    6) =       6.672787 [THz] =     222.580227 [cm-1]
+ ( -0.000000   0.000000     0.210643  -0.451849     0.037445   0.005919   )
+ (  0.000000   0.000000    -0.140315   0.478382     0.032023   0.020290   )
+ (  0.000000   0.000000     0.213443  -0.450588     0.028464   0.025042   )
+ ( -0.000000   0.000000    -0.137380   0.479285     0.037911   0.000000   )
+     freq (    7) =      10.367820 [THz] =     345.833259 [cm-1]
+ ( -0.000000  -0.000000    -0.178527   0.002794     0.461295   0.073059   )
+ ( -0.000000   0.000000     0.178191  -0.011307    -0.454089   0.109243   )
+ (  0.000000  -0.000000     0.177739   0.016705     0.465575  -0.036865   )
+ (  0.000000   0.000000    -0.175865   0.030683    -0.467032   0.000000   )
+     freq (    8) =      12.445300 [THz] =     415.130526 [cm-1]
+ ( -0.497738   0.047499    -0.000000   0.000000    -0.000000  -0.000000   )
+ ( -0.486789   0.114174     0.000000   0.000000     0.000000  -0.000000   )
+ (  0.498657  -0.036621     0.000000   0.000000    -0.000000   0.000000   )
+ (  0.484181  -0.124774    -0.000000   0.000000     0.000000   0.000000   )
+     freq (    9) =      12.668005 [THz] =     422.559151 [cm-1]
+ (  0.060119  -0.496362    -0.000000   0.000000    -0.000000  -0.000000   )
+ (  0.025895   0.499319     0.000000   0.000000     0.000000  -0.000000   )
+ ( -0.052533   0.497243    -0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.018267  -0.499676     0.000000  -0.000000    -0.000000   0.000000   )
+     freq (   10) =      12.790798 [THz] =     426.655089 [cm-1]
+ (  0.000000   0.000000     0.012815  -0.003714    -0.493665  -0.078187   )
+ (  0.000000  -0.000000    -0.012573  -0.004465     0.497422  -0.048882   )
+ ( -0.000000  -0.000000     0.011739   0.006379     0.498952   0.029533   )
+ ( -0.000000   0.000000    -0.012096   0.005674    -0.499825   0.000000   )
+     freq (   11) =      13.563448 [THz] =     452.427918 [cm-1]
+ (  0.000000  -0.000000    -0.465563  -0.038548    -0.176079  -0.027892   )
+ (  0.000000   0.000000     0.464988  -0.044961     0.175678  -0.030316   )
+ ( -0.000000  -0.000000     0.466256   0.028303    -0.178273   0.002457   )
+ ( -0.000000   0.000000    -0.465821   0.034726     0.178290   0.000000   )
+     freq (   12) =      13.768951 [THz] =     459.282762 [cm-1]
+ ( -0.000000  -0.000000     0.101097  -0.489648     0.004996   0.000788   )
+ ( -0.000000   0.000000     0.026532  -0.499272    -0.005032  -0.000506   )
+ ( -0.000000   0.000000    -0.104282   0.488976    -0.004900  -0.001286   )
+ ( -0.000000  -0.000000    -0.023279   0.499430     0.005065   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0000      0.0179      0.0000
  **************************************************************************
-     freq (    1) =       0.050127 [THz] =       1.672047 [cm-1]
- ( -0.000000   0.000000     0.000590  -0.017670    -0.498148  -0.039214   )
- (  0.000000   0.000000     0.000098   0.017680    -0.499046   0.025350   )
- ( -0.000000   0.000000     0.000393  -0.017680    -0.499492  -0.013892   )
- (  0.000000   0.000000    -0.000098   0.017684    -0.499685   0.000000   )
-     freq (    2) =       0.222905 [THz] =       7.435321 [cm-1]
- ( -0.022837   0.499478    -0.000000  -0.000000     0.000000   0.000000   )
- (  0.020246   0.499590    -0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.019013   0.499638    -0.000000  -0.000000     0.000000   0.000000   )
- (  0.016421   0.499730    -0.000000  -0.000000     0.000000   0.000000   )
-     freq (    3) =       0.226991 [THz] =       7.571621 [cm-1]
- ( -0.000000   0.000000    -0.168805   0.470609    -0.005446  -0.001290   )
- ( -0.000000   0.000000    -0.130133   0.482735     0.005208   0.002050   )
- ( -0.000000   0.000000    -0.167579   0.471046    -0.004751  -0.003304   )
- ( -0.000000   0.000000    -0.131389   0.482394     0.005787   0.000000   )
-     freq (    4) =       4.179748 [THz] =     139.421388 [cm-1]
- ( -0.000000  -0.000000     0.001323   0.002760    -0.498448  -0.039228   )
- (  0.000000  -0.000000     0.001224  -0.002806    -0.496724   0.057051   )
- ( -0.000000  -0.000000     0.001433  -0.002698     0.499671  -0.017903   )
- (  0.000000  -0.000000     0.001529   0.002645     0.499992   0.000000   )
-     freq (    5) =       5.617920 [THz] =     187.393625 [cm-1]
- (  0.499992  -0.003774    -0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.498598   0.037507    -0.000000   0.000000    -0.000000   0.000000   )
- (  0.499991   0.001727    -0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.498142   0.042990    -0.000000   0.000000     0.000000   0.000000   )
-     freq (    6) =       6.673388 [THz] =     222.600273 [cm-1]
- ( -0.000000   0.000000    -0.306517   0.394436    -0.021465  -0.001702   )
- ( -0.000000   0.000000     0.275859  -0.416455    -0.008469  -0.019797   )
- ( -0.000000   0.000000    -0.307689   0.393532    -0.006882  -0.020416   )
- ( -0.000000   0.000000     0.274627  -0.417276    -0.021545   0.000000   )
-     freq (    7) =      10.352112 [THz] =     345.309298 [cm-1]
- ( -0.000000   0.000000     0.178411  -0.001474    -0.465655  -0.036647   )
- ( -0.000000   0.000000    -0.178327   0.005670     0.463814  -0.055259   )
- (  0.000000   0.000000    -0.178235  -0.008340    -0.466694   0.018698   )
- (  0.000000  -0.000000     0.177758  -0.015468     0.467068   0.000000   )
-     freq (    8) =      12.443889 [THz] =     415.083464 [cm-1]
- (  0.499372   0.025055     0.000000   0.000000     0.000000   0.000000   )
- (  0.499924  -0.008703    -0.000000   0.000000    -0.000000   0.000000   )
- ( -0.499066  -0.030547    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.499798   0.014203     0.000000  -0.000000     0.000000   0.000000   )
-     freq (    9) =      12.668949 [THz] =     422.590641 [cm-1]
- (  0.300762  -0.399419     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.265261   0.423828     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.297704   0.401720    -0.000000   0.000000    -0.000000  -0.000000   )
- (  0.268504  -0.421796    -0.000000   0.000000     0.000000   0.000000   )
-     freq (   10) =      12.785897 [THz] =     426.491630 [cm-1]
- (  0.000000  -0.000000     0.012428  -0.001866    -0.498285  -0.039215   )
- (  0.000000   0.000000    -0.012367  -0.002232     0.499226  -0.024489   )
- ( -0.000000   0.000000     0.012143   0.003196     0.499640   0.014755   )
- ( -0.000000  -0.000000    -0.012232   0.002836    -0.499858   0.000000   )
-     freq (   11) =      13.563379 [THz] =     452.425611 [cm-1]
- ( -0.000000  -0.000000     0.466717   0.019204     0.177821   0.013994   )
- ( -0.000000   0.000000    -0.466564   0.022610    -0.177714   0.015292   )
- (  0.000000   0.000000    -0.466888  -0.014050     0.178344  -0.001302   )
- (  0.000000  -0.000000     0.466773  -0.017457    -0.178349   0.000000   )
-     freq (   12) =      13.773274 [THz] =     459.426963 [cm-1]
- ( -0.000000   0.000000     0.050105  -0.497477     0.002509   0.000190   )
- ( -0.000000  -0.000000     0.012530  -0.499837    -0.002513  -0.000125   )
- (  0.000000  -0.000000    -0.051693   0.497314    -0.002502  -0.000316   )
- ( -0.000000   0.000000    -0.010934   0.499874     0.002522   0.000000   )
+     freq (    1) =       0.008067 [THz] =       0.269089 [cm-1]
+ (  0.000000  -0.000000     0.001049  -0.017918    -0.498138  -0.039204   )
+ ( -0.000000  -0.000000     0.000550   0.017941    -0.499035   0.025352   )
+ (  0.000000  -0.000000     0.000852  -0.017929    -0.499484  -0.013880   )
+ ( -0.000000  -0.000000     0.000353   0.017946    -0.499677   0.000000   )
+     freq (    2) =       0.221151 [THz] =       7.376798 [cm-1]
+ (  0.005664  -0.499968    -0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.037397  -0.498600    -0.000000   0.000000     0.000000  -0.000000   )
+ (  0.001835  -0.499997    -0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.033577  -0.498871    -0.000000   0.000000     0.000000   0.000000   )
+     freq (    3) =       0.226805 [THz] =       7.565411 [cm-1]
+ (  0.000000   0.000000    -0.137426   0.480709    -0.005682  -0.000454   )
+ (  0.000000   0.000000    -0.098013   0.490266     0.005259   0.002199   )
+ (  0.000000   0.000000    -0.136176   0.481066    -0.005069  -0.002612   )
+ (  0.000000   0.000000    -0.099287   0.490010     0.005702   0.000000   )
+     freq (    4) =       4.103686 [THz] =     136.884227 [cm-1]
+ (  0.000000  -0.000000    -0.001377  -0.002738     0.498449   0.039228   )
+ ( -0.000000  -0.000000    -0.001279   0.002785     0.496752  -0.056806   )
+ (  0.000000  -0.000000    -0.001491   0.002673    -0.499679   0.017657   )
+ ( -0.000000  -0.000000    -0.001584  -0.002619    -0.499991   0.000000   )
+     freq (    5) =       5.617277 [THz] =     187.372178 [cm-1]
+ ( -0.500008  -0.001370     0.000000  -0.000000     0.000000   0.000000   )
+ (  0.498961  -0.032367     0.000000   0.000000     0.000000  -0.000000   )
+ ( -0.499943  -0.006877     0.000000   0.000000    -0.000000   0.000000   )
+ (  0.498554  -0.037860     0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    6) =       6.671600 [THz] =     222.540606 [cm-1]
+ ( -0.000000  -0.000000     0.304043  -0.396306     0.021720   0.001700   )
+ (  0.000000   0.000000    -0.273250   0.418133     0.008797   0.019931   )
+ (  0.000000   0.000000     0.305244  -0.395445     0.007214   0.020553   )
+ ( -0.000000  -0.000000    -0.272039   0.418981     0.021783   0.000000   )
+     freq (    7) =      10.352197 [THz] =     345.312110 [cm-1]
+ (  0.000000   0.000000     0.178400  -0.001439    -0.465659  -0.036647   )
+ (  0.000000  -0.000000    -0.178318   0.005610     0.463847  -0.055015   )
+ ( -0.000000   0.000000    -0.178181  -0.008397    -0.466723   0.018453   )
+ ( -0.000000  -0.000000     0.177710  -0.015430     0.467088   0.000000   )
+     freq (    8) =      12.444145 [THz] =     415.092009 [cm-1]
+ (  0.499716  -0.016838     0.000000  -0.000000     0.000000   0.000000   )
+ (  0.497441  -0.050516    -0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.499872   0.011333    -0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.496855   0.055993     0.000000  -0.000000    -0.000000   0.000000   )
+     freq (    9) =      12.669187 [THz] =     422.598590 [cm-1]
+ (  0.034305  -0.498812    -0.000000   0.000000    -0.000000  -0.000000   )
+ (  0.008766   0.499913     0.000000   0.000000     0.000000  -0.000000   )
+ ( -0.030485   0.499080    -0.000000  -0.000000     0.000000   0.000000   )
+ ( -0.004937  -0.499986     0.000000  -0.000000    -0.000000   0.000000   )
+     freq (   10) =      12.786055 [THz] =     426.496898 [cm-1]
+ ( -0.000000  -0.000000    -0.012451   0.001814     0.498297   0.039216   )
+ ( -0.000000   0.000000     0.012392   0.002181    -0.499239   0.024475   )
+ (  0.000000   0.000000    -0.012197  -0.003148    -0.499626  -0.014769   )
+ (  0.000000  -0.000000     0.012284  -0.002786     0.499845   0.000000   )
+     freq (   11) =      13.563162 [THz] =     452.418370 [cm-1]
+ (  0.000000  -0.000000    -0.466742  -0.019271    -0.177773  -0.013993   )
+ (  0.000000   0.000000     0.466595  -0.022555     0.177670  -0.015243   )
+ ( -0.000000  -0.000000     0.466883   0.014109    -0.178328   0.001255   )
+ ( -0.000000   0.000000    -0.466773   0.017393     0.178333   0.000000   )
+     freq (   12) =      13.773197 [THz] =     459.424403 [cm-1]
+ ( -0.000000  -0.000000     0.051211  -0.497365     0.002459   0.000191   )
+ ( -0.000000   0.000000     0.013634  -0.499808    -0.002463  -0.000129   )
+ ( -0.000000   0.000000    -0.052794   0.497198    -0.002449  -0.000320   )
+ ( -0.000000  -0.000000    -0.012043   0.499848     0.002470   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0000      0.0000      0.0000
  **************************************************************************
-     freq (    1) =      -0.000058 [THz] =      -0.001922 [cm-1]
- ( -0.000000  -0.000000    -0.500000  -0.000000    -0.000006  -0.000000   )
- ( -0.000000  -0.000000    -0.500000  -0.000000    -0.000006  -0.000000   )
- ( -0.000000  -0.000000    -0.500000  -0.000000     0.000008  -0.000000   )
- ( -0.000000  -0.000000    -0.500000  -0.000000     0.000008   0.000000   )
-     freq (    2) =      -0.000017 [THz] =      -0.000571 [cm-1]
- ( -0.000000   0.000000    -0.000000   0.000000     0.500000   0.000000   )
- ( -0.000000   0.000000    -0.000000   0.000000     0.500000  -0.000000   )
- ( -0.000000   0.000000     0.000001   0.000000     0.500000  -0.000000   )
- ( -0.000000   0.000000     0.000001   0.000000     0.500000   0.000000   )
-     freq (    3) =      -0.000000 [THz] =      -0.000007 [cm-1]
- ( -0.500000   0.000000     0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.500000   0.000000     0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.500000   0.000000     0.000000  -0.000000    -0.000000   0.000000   )
- ( -0.500000   0.000000     0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    4) =       4.092807 [THz] =     136.521338 [cm-1]
- ( -0.000000   0.000000     0.000011   0.000000    -0.500000   0.000000   )
- (  0.000000  -0.000000     0.000011  -0.000000    -0.500000   0.000000   )
- ( -0.000000   0.000000     0.000003  -0.000000     0.500000  -0.000000   )
- (  0.000000  -0.000000     0.000003   0.000000     0.500000   0.000000   )
-     freq (    5) =       5.624031 [THz] =     187.597492 [cm-1]
- ( -0.500007   0.000000     0.000000  -0.000000     0.000000   0.000000   )
- (  0.500007  -0.000000     0.000000  -0.000000     0.000000   0.000000   )
- ( -0.499993   0.000000     0.000000  -0.000000    -0.000000   0.000000   )
- (  0.499993  -0.000000     0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    6) =       6.673108 [THz] =     222.590912 [cm-1]
- (  0.000000  -0.000000     0.499845  -0.000000     0.012287  -0.000000   )
- (  0.000000  -0.000000    -0.499845   0.000000    -0.012287   0.000000   )
- (  0.000000  -0.000000     0.499852  -0.000000    -0.012304   0.000000   )
- (  0.000000  -0.000000    -0.499852   0.000000     0.012304   0.000000   )
-     freq (    7) =      10.346919 [THz] =     345.136079 [cm-1]
- (  0.000000   0.000000    -0.178371   0.000000     0.467112  -0.000000   )
- (  0.000000   0.000000     0.178371  -0.000000    -0.467112   0.000000   )
- ( -0.000000  -0.000000     0.178385  -0.000000     0.467086  -0.000000   )
- ( -0.000000  -0.000000    -0.178385   0.000000    -0.467086   0.000000   )
-     freq (    8) =      12.443494 [THz] =     415.070292 [cm-1]
- ( -0.500000  -0.000000    -0.000000  -0.000000    -0.000000  -0.000000   )
- ( -0.500000  -0.000000     0.000000   0.000000     0.000000   0.000000   )
- (  0.500000   0.000000     0.000000   0.000000     0.000000  -0.000000   )
- (  0.500000   0.000000    -0.000000  -0.000000    -0.000000   0.000000   )
-     freq (    9) =      12.669339 [THz] =     422.603653 [cm-1]
- ( -0.499993   0.000000    -0.000000   0.000000     0.000000   0.000000   )
- (  0.499993  -0.000000    -0.000000   0.000000     0.000000   0.000000   )
- (  0.500007  -0.000000     0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.500007   0.000000     0.000000  -0.000000    -0.000000   0.000000   )
-     freq (   10) =      12.784303 [THz] =     426.438435 [cm-1]
- ( -0.000000  -0.000000    -0.012302   0.000000     0.499833  -0.000000   )
- ( -0.000000  -0.000000     0.012302  -0.000000    -0.499833   0.000000   )
- (  0.000000   0.000000    -0.012289  -0.000000    -0.499865   0.000000   )
- (  0.000000   0.000000     0.012289   0.000000     0.499865   0.000000   )
-     freq (   11) =      13.563299 [THz] =     452.422962 [cm-1]
- ( -0.000000  -0.000000     0.467105   0.000000     0.178390   0.000000   )
- ( -0.000000  -0.000000    -0.467105  -0.000000    -0.178390  -0.000000   )
- (  0.000000   0.000000    -0.467093  -0.000000     0.178366  -0.000000   )
- (  0.000000   0.000000     0.467093   0.000000    -0.178366   0.000000   )
-     freq (   12) =      13.774702 [THz] =     459.474593 [cm-1]
- (  0.000000  -0.000000    -0.500000   0.000000    -0.000004   0.000000   )
- ( -0.000000   0.000000    -0.500000   0.000000    -0.000004   0.000000   )
- ( -0.000000   0.000000     0.500000  -0.000000     0.000003  -0.000000   )
- (  0.000000  -0.000000     0.500000  -0.000000     0.000003   0.000000   )
+     freq (    1) =      -0.000000 [THz] =      -0.000007 [cm-1]
+ (  0.139703   0.000000     0.444818   0.000000     0.180609   0.000000   )
+ (  0.139703   0.000000     0.444818   0.000000     0.180609   0.000000   )
+ (  0.139703   0.000000     0.444818   0.000000     0.180609   0.000000   )
+ (  0.139703   0.000000     0.444818   0.000000     0.180609   0.000000   )
+     freq (    2) =      -0.000000 [THz] =      -0.000005 [cm-1]
+ ( -0.434566   0.000000     0.037221   0.000000     0.244473   0.000000   )
+ ( -0.434566   0.000000     0.037221   0.000000     0.244473   0.000000   )
+ ( -0.434566   0.000000     0.037221   0.000000     0.244473   0.000000   )
+ ( -0.434566   0.000000     0.037221   0.000000     0.244473   0.000000   )
+     freq (    3) =      -0.000000 [THz] =      -0.000004 [cm-1]
+ ( -0.204047   0.000000     0.225280   0.000000    -0.397006   0.000000   )
+ ( -0.204047   0.000000     0.225280   0.000000    -0.397006   0.000000   )
+ ( -0.204047   0.000000     0.225280   0.000000    -0.397006   0.000000   )
+ ( -0.204047   0.000000     0.225280   0.000000    -0.397006   0.000000   )
+     freq (    4) =       4.094694 [THz] =     136.584289 [cm-1]
+ ( -0.000000   0.000000     0.000001   0.000000    -0.500000   0.000000   )
+ (  0.000000   0.000000     0.000001   0.000000    -0.500000   0.000000   )
+ ( -0.000000   0.000000    -0.000001   0.000000     0.500000   0.000000   )
+ (  0.000000   0.000000    -0.000001   0.000000     0.500000   0.000000   )
+     freq (    5) =       5.623358 [THz] =     187.575047 [cm-1]
+ ( -0.500010   0.000000    -0.000000   0.000000     0.000000   0.000000   )
+ (  0.500010   0.000000    -0.000000   0.000000     0.000000   0.000000   )
+ ( -0.499990   0.000000     0.000000   0.000000    -0.000000   0.000000   )
+ (  0.499990   0.000000     0.000000   0.000000    -0.000000   0.000000   )
+     freq (    6) =       6.671121 [THz] =     222.524652 [cm-1]
+ ( -0.000000   0.000000    -0.499823   0.000000    -0.012341   0.000000   )
+ ( -0.000000   0.000000     0.499823   0.000000     0.012341   0.000000   )
+ (  0.000000   0.000000    -0.499873   0.000000     0.012331   0.000000   )
+ (  0.000000   0.000000     0.499873   0.000000    -0.012331   0.000000   )
+     freq (    7) =      10.347013 [THz] =     345.139219 [cm-1]
+ (  0.000000   0.000000     0.178355   0.000000    -0.467118   0.000000   )
+ (  0.000000   0.000000    -0.178355   0.000000     0.467118   0.000000   )
+ ( -0.000000   0.000000    -0.178328   0.000000    -0.467108   0.000000   )
+ ( -0.000000   0.000000     0.178328   0.000000     0.467108   0.000000   )
+     freq (    8) =      12.443753 [THz] =     415.078930 [cm-1]
+ (  0.500000   0.000000     0.000000   0.000000     0.000000   0.000000   )
+ (  0.500000   0.000000    -0.000000   0.000000    -0.000000   0.000000   )
+ ( -0.500000   0.000000    -0.000000   0.000000     0.000000   0.000000   )
+ ( -0.500000   0.000000     0.000000   0.000000    -0.000000   0.000000   )
+     freq (    9) =      12.669580 [THz] =     422.611685 [cm-1]
+ (  0.499990   0.000000    -0.000000   0.000000     0.000000   0.000000   )
+ ( -0.499990   0.000000    -0.000000   0.000000     0.000000   0.000000   )
+ ( -0.500010   0.000000     0.000000   0.000000    -0.000000   0.000000   )
+ (  0.500010   0.000000     0.000000   0.000000    -0.000000   0.000000   )
+     freq (   10) =      12.784433 [THz] =     426.442782 [cm-1]
+ ( -0.000000   0.000000    -0.012330   0.000000     0.499845   0.000000   )
+ ( -0.000000   0.000000     0.012330   0.000000    -0.499845   0.000000   )
+ (  0.000000   0.000000    -0.012342   0.000000    -0.499851   0.000000   )
+ (  0.000000   0.000000     0.012342   0.000000     0.499851   0.000000   )
+     freq (   11) =      13.563061 [THz] =     452.415022 [cm-1]
+ ( -0.000000   0.000000     0.467134   0.000000     0.178338   0.000000   )
+ ( -0.000000   0.000000    -0.467134   0.000000    -0.178338   0.000000   )
+ (  0.000000   0.000000    -0.467091   0.000000     0.178346   0.000000   )
+ (  0.000000   0.000000     0.467091   0.000000    -0.178346   0.000000   )
+     freq (   12) =      13.774625 [THz] =     459.472035 [cm-1]
+ ( -0.000000   0.000000    -0.500000   0.000000    -0.000001   0.000000   )
+ (  0.000000   0.000000    -0.500000   0.000000    -0.000001   0.000000   )
+ (  0.000000   0.000000     0.500000   0.000000     0.000001   0.000000   )
+ ( -0.000000   0.000000     0.500000   0.000000     0.000001   0.000000   )
  **************************************************************************
diff --git a/user_static/data/P/q2r.in b/user_static/data/P/q2r.in
old mode 100644
new mode 100755
index f62e1c9..3adcee6
--- a/user_static/data/P/q2r.in
+++ b/user_static/data/P/q2r.in
@@ -3,4 +3,5 @@
   fildyn = 'DYN_MAT/dynamical-matrix-'
   flfrc = 'real_space_force_constants.dat'
   zasr = 'simple'
+  prt_lr = .true.
 /
diff --git a/user_static/data/P/real_space_force_constants.dat b/user_static/data/P/real_space_force_constants.dat
old mode 100644
new mode 100755
index d4019fb..03d6d2d
--- a/user_static/data/P/real_space_force_constants.dat
+++ b/user_static/data/P/real_space_force_constants.dat
@@ -7,7080 +7,7061 @@
     2    1      0.5000000000      0.1234301352      3.6747473333
     3    1      1.0000000000      0.8214168301      3.0363525203
     4    1      1.0000000000      0.5745567150      3.6747473347
- T
-          3.726048376954          0.000000000000          0.000000000000
-          0.000000000000          5.335245262560          0.000004310664
-          0.000000000000          0.000004686321          1.204856403802
-    1
-      0.0000025      0.0000000      0.0000000
-      0.0000000      0.0000065     -0.5311116
-      0.0000000     -0.0100501     -0.0004281
-    2
-      0.0000025      0.0000000      0.0000000
-      0.0000000      0.0000065     -0.5311116
-      0.0000000     -0.0100501     -0.0004281
-    3
-     -0.0000025      0.0000000      0.0000000
-      0.0000000     -0.0000065      0.5311116
-      0.0000000      0.0100501      0.0004281
-    4
-     -0.0000025      0.0000000      0.0000000
-      0.0000000     -0.0000065      0.5311116
-      0.0000000      0.0100501      0.0004281
+ F
    8   6   1
    1   1   1   1
-   1   1   1   2.53041528333E-01
-   2   1   1  -1.30180773275E-02
-   3   1   1  -7.59949166665E-04
-   4   1   1  -2.87826725327E-05
-   5   1   1  -3.76383333327E-05
-   6   1   1  -2.87826725327E-05
-   7   1   1  -7.59949166665E-04
-   8   1   1  -1.30180773275E-02
-   1   2   1  -1.17761750000E-03
-   2   2   1   8.78821994982E-04
-   3   2   1  -9.47016666660E-05
-   4   2   1   5.00300501839E-06
-   5   2   1   6.54083333386E-06
-   6   2   1   5.00300501839E-06
-   7   2   1  -9.47016666660E-05
-   8   2   1   8.78821994982E-04
-   1   3   1   2.52270833327E-05
-   2   3   1   6.57172512583E-05
-   3   3   1  -6.52629166665E-05
-   4   3   1   1.32652487417E-05
-   5   3   1  -6.52958333294E-06
-   6   3   1   1.32652487417E-05
-   7   3   1  -6.52629166665E-05
-   8   3   1   6.57172512583E-05
-   1   4   1   9.58999999965E-06
-   2   4   1  -1.06941135711E-05
-   3   4   1  -4.00416666662E-06
-   4   4   1  -2.54588642881E-06
-   5   4   1   5.35333333364E-06
-   6   4   1  -2.54588642881E-06
-   7   4   1  -4.00416666662E-06
-   8   4   1  -1.06941135711E-05
-   1   5   1   2.52270833327E-05
-   2   5   1   6.57172512583E-05
-   3   5   1  -6.52629166665E-05
-   4   5   1   1.32652487417E-05
-   5   5   1  -6.52958333294E-06
-   6   5   1   1.32652487417E-05
-   7   5   1  -6.52629166665E-05
-   8   5   1   6.57172512583E-05
-   1   6   1  -1.17761750000E-03
-   2   6   1   8.78821994982E-04
-   3   6   1  -9.47016666660E-05
-   4   6   1   5.00300501839E-06
-   5   6   1   6.54083333386E-06
-   6   6   1   5.00300501839E-06
-   7   6   1  -9.47016666660E-05
-   8   6   1   8.78821994982E-04
+   1   1   1   2.53041528333E-01   0.00000000000E+00
+   2   1   1  -1.30180773275E-02   0.00000000000E+00
+   3   1   1  -7.59949166667E-04   0.00000000000E+00
+   4   1   1  -2.87826725335E-05   0.00000000000E+00
+   5   1   1  -3.76383333333E-05   0.00000000000E+00
+   6   1   1  -2.87826725335E-05   0.00000000000E+00
+   7   1   1  -7.59949166667E-04   0.00000000000E+00
+   8   1   1  -1.30180773275E-02   0.00000000000E+00
+   1   2   1  -1.17761750000E-03   0.00000000000E+00
+   2   2   1   8.78821994982E-04   0.00000000000E+00
+   3   2   1  -9.47016666667E-05   0.00000000000E+00
+   4   2   1   5.00300501785E-06   0.00000000000E+00
+   5   2   1   6.54083333333E-06   0.00000000000E+00
+   6   2   1   5.00300501785E-06   0.00000000000E+00
+   7   2   1  -9.47016666667E-05   0.00000000000E+00
+   8   2   1   8.78821994982E-04   0.00000000000E+00
+   1   3   1   2.52270833333E-05   0.00000000000E+00
+   2   3   1   6.57172512586E-05   0.00000000000E+00
+   3   3   1  -6.52629166667E-05   0.00000000000E+00
+   4   3   1   1.32652487414E-05   0.00000000000E+00
+   5   3   1  -6.52958333334E-06   0.00000000000E+00
+   6   3   1   1.32652487414E-05   0.00000000000E+00
+   7   3   1  -6.52629166667E-05   0.00000000000E+00
+   8   3   1   6.57172512586E-05   0.00000000000E+00
+   1   4   1   9.59000000000E-06   0.00000000000E+00
+   2   4   1  -1.06941135709E-05   0.00000000000E+00
+   3   4   1  -4.00416666666E-06   0.00000000000E+00
+   4   4   1  -2.54588642906E-06   0.00000000000E+00
+   5   4   1   5.35333333332E-06   0.00000000000E+00
+   6   4   1  -2.54588642906E-06   0.00000000000E+00
+   7   4   1  -4.00416666666E-06   0.00000000000E+00
+   8   4   1  -1.06941135709E-05   0.00000000000E+00
+   1   5   1   2.52270833333E-05   0.00000000000E+00
+   2   5   1   6.57172512586E-05   0.00000000000E+00
+   3   5   1  -6.52629166667E-05   0.00000000000E+00
+   4   5   1   1.32652487414E-05   0.00000000000E+00
+   5   5   1  -6.52958333334E-06   0.00000000000E+00
+   6   5   1   1.32652487414E-05   0.00000000000E+00
+   7   5   1  -6.52629166667E-05   0.00000000000E+00
+   8   5   1   6.57172512586E-05   0.00000000000E+00
+   1   6   1  -1.17761750000E-03   0.00000000000E+00
+   2   6   1   8.78821994982E-04   0.00000000000E+00
+   3   6   1  -9.47016666667E-05   0.00000000000E+00
+   4   6   1   5.00300501785E-06   0.00000000000E+00
+   5   6   1   6.54083333333E-06   0.00000000000E+00
+   6   6   1   5.00300501785E-06   0.00000000000E+00
+   7   6   1  -9.47016666667E-05   0.00000000000E+00
+   8   6   1   8.78821994982E-04   0.00000000000E+00
    1   1   1   2
-   1   1   1  -6.07654375005E-04
-   2   1   1  -1.06842695665E-03
-   3   1   1   3.75537291667E-04
-   4   1   1  -1.43676266774E-05
-   5   1   1   1.69939583339E-05
-   6   1   1  -1.43676266774E-05
-   7   1   1   3.75537291667E-04
-   8   1   1  -1.06842695665E-03
-   1   2   1  -9.36117766422E-05
-   2   2   1  -1.98449165252E-04
-   3   2   1   2.35103223394E-04
-   4   2   1   1.40817853683E-05
-   5   2   1   4.13619075374E-07
-   6   2   1   1.40817853683E-05
-   7   2   1   2.35103223394E-04
-   8   2   1  -1.98449165252E-04
-   1   3   1   1.98718780615E-06
-   2   3   1   8.38796456828E-06
-   3   3   1   3.10830530621E-06
-   4   3   1  -4.94121703856E-06
-   5   3   1  -2.06772043384E-06
-   6   3   1  -4.94121703856E-06
-   7   3   1   3.10830530621E-06
-   8   3   1   8.38796456828E-06
-   1   4   1  -7.42312500056E-06
-   2   4   1  -2.58518979782E-05
-   3   4   1   9.38541666775E-07
-   4   4   1   4.74814797820E-06
-   5   4   1  -3.17812499968E-06
-   6   4   1   4.74814797820E-06
-   7   4   1   9.38541666775E-07
-   8   4   1  -2.58518979782E-05
-   1   5   1   6.26275312191E-04
-   2   5   1  -6.55070958396E-04
-   3   5   1   1.51437528028E-04
-   4   5   1  -2.64174557998E-05
-   5   5   1  -2.66311289874E-06
-   6   5   1  -2.64174557998E-05
-   7   5   1   1.51437528028E-04
-   8   5   1  -6.55070958396E-04
-   1   6   1  -2.40995682234E-02
-   2   6   1   1.51945234224E-03
-   3   6   1  -3.62789890060E-04
-   4   6   1  -2.73749623489E-05
-   5   6   1  -9.69361907441E-06
-   6   6   1  -2.73749623489E-05
-   7   6   1  -3.62789890060E-04
-   8   6   1   1.51945234224E-03
+   1   1   1  -6.07654375000E-04   0.00000000000E+00
+   2   1   1  -1.06842695666E-03   0.00000000000E+00
+   3   1   1   3.75537291667E-04   0.00000000000E+00
+   4   1   1  -1.43676266779E-05   0.00000000000E+00
+   5   1   1   1.69939583333E-05   0.00000000000E+00
+   6   1   1  -1.43676266779E-05   0.00000000000E+00
+   7   1   1   3.75537291667E-04   0.00000000000E+00
+   8   1   1  -1.06842695666E-03   0.00000000000E+00
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diff --git a/user_static/data/P/scf.in b/user_static/data/P/scf.in
old mode 100644
new mode 100755
diff --git a/user_static/data/P/scf.out b/user_static/data/P/scf.out
old mode 100644
new mode 100755
diff --git a/user_static/data/P/uuids.json b/user_static/data/P/uuids.json
old mode 100644
new mode 100755
diff --git a/user_static/data/PbI2.json b/user_static/data/PbI2.json
index 3c1bad1..9545159 100644
--- a/user_static/data/PbI2.json
+++ b/user_static/data/PbI2.json
@@ -1 +1 @@
-{"name": "PbI<sub>2</sub> [CdI<sub>2</sub>]", "natoms": 3, "lattice": [[4.6448345541, 0.0, 0.0], [-2.3224172771, 4.0225447202, 0.0], [0.0, 0.0, 23.9017857947]], "atom_types": ["I", "Pb", "I"], "atom_numbers": [53, 82, 53], "formula": "I2Pb", "qpoints": [[0.0, 0.0, 0.0], [0.024999900996334392, -2.923407008327683e-05, 0.0], [0.049999801992668784, 2.813405725256362e-05, 0.0], [0.07499970298900319, -1.1000128307157723e-06, 0.0], [0.09999960398533757, -3.0334082913985595e-05, 0.0], [0.12499950498167196, 2.703404442185229e-05, 0.0], [0.14999940597800637, -2.2000256614315446e-06, 0.0], [0.17499930697434077, -3.143409574469761e-05, 0.0], [0.19999920797067514, 2.5934031591150536e-05, 0.0], [0.22499910896700953, -3.3000384921510718e-06, 0.0], [0.24999900996334393, -3.253410857539937e-05, 0.0], [0.2749989109596784, 2.483401876040023e-05, 0.0], [0.29999881195601275, -4.400051322863089e-06, 0.0], [0.3249987129523471, -3.3634121406146926e-05, 0.0], [0.34999861394868154, 2.373400592969096e-05, 0.0], [0.37499851494501585, -5.500064153572358e-06, 0.0], [0.39999841594135027, -3.473413423685619e-05, 0.0], [0.42499831693768464, 2.2633993099017228e-05, 0.0], [0.44999821793401906, -6.6000769843021435e-06, 0.0], [0.47499811893035343, -3.583414706755044e-05, 0.0], [0.49999801992668785, 2.1533980268287443e-05, 0.0], [0.49169805279590484, 0.016642233974102173, 0.0], [0.48329808606113644, 0.03331293376992981, 0.0], [0.47499811893035343, 0.05002023596118282, 0.0], [0.4666981517995704, 0.0666409359550167, 0.0], [0.4582981850648021, 0.08331163575084433, 0.0], [0.44999821793401906, 0.10001893794209733, 0.0], [0.44169825080323605, 0.11663963793593123, 0.0], [0.43329828406846765, 0.13331033773175885, 0.0], [0.42499831693768464, 0.15001763992301187, 0.0], [0.4166983498069016, 0.16663833991684573, 0.0], [0.4082983830721333, 0.18330903971267337, 0.0], [0.39999841594135027, 0.20001634190392645, 0.0], [0.39169844881056726, 0.21663704189776034, 0.0], [0.38329848207579886, 0.23330774169358798, 0.0], 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\ No newline at end of file
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0.070687], [9.7e-05, 0.122433], [0.687226, 0.0]]], [[[0.01825, 0.352649], [-0.010538, 0.610929], [0.039757, -0.0]], [[0.010964, 0.001152], [-0.006332, -0.000666], [0.024315, 0.002556]], [[0.01825, -0.352649], [-0.010539, -0.610929], [0.039757, 0.0]]], [[[-0.463655, 0.003199], [0.267691, 0.005565], [-0.001377, -0.0]], [[0.56257, 0.059142], [-0.3248, -0.034145], [0.001037, 0.000109]], [[-0.463655, -0.00322], [0.267692, -0.005553], [-0.001377, 0.0]]], [[[-0.611982, -0.015745], [0.352564, 0.027085], [9e-05, 7e-06]], [[-0.00141, 0.009781], [-0.002442, 0.016939], [-0.0, 2e-06]], [[0.611382, 0.031335], [-0.353603, -9.1e-05], [-9e-05, 0.0]]], [[[-0.000898, -0.0058], [0.000518, -0.010046], [0.534524, -0.0]], [[0.001313, 0.000138], [-0.000758, -8e-05], [-0.650857, -0.068408]], [[-0.000898, 0.0058], [0.000518, 0.010046], [0.534524, 0.0]]], [[[0.002813, -0.25436], [-0.001624, -0.440565], [-0.19851, -0.0]], [[-0.033202, 0.315897], [-0.057508, 0.54715], [0.0, -0.0]], [[-0.002813, -0.25436], [0.001624, -0.440565], [0.19851, 0.0]]]], [[[[-0.382353, 0.0], [-0.432596, 0.0], [-4e-05, -0.0]], [[-0.382353, 0.0], [-0.432596, 0.0], [-4e-05, -0.0]], [[-0.382353, 0.0], [-0.432596, 0.0], [-4e-05, 0.0]]], [[[-4.9e-05, 0.0], [-1.1e-05, 0.0], [0.57735, 0.0]], [[-4.9e-05, 0.0], [-1.1e-05, 0.0], [0.57735, -0.0]], [[-4.9e-05, 0.0], [-1.1e-05, 0.0], [0.57735, 0.0]]], [[[-0.432596, 0.0], [0.382353, -0.0], [-2.9e-05, 0.0]], [[-0.432596, 0.0], [0.382353, -0.0], [-2.9e-05, 0.0]], [[-0.432596, 0.0], [0.382353, -0.0], [-2.9e-05, 0.0]]], [[[0.0, 0.0], [-0.0, 0.0], [-0.707107, 0.0]], [[0.0, -0.0], [-0.0, 0.0], [0.0, -0.0]], [[-0.0, 0.0], [0.0, 0.0], [0.707107, 0.0]]], [[[-0.575058, -0.0], [-0.411471, 0.0], [-0.0, -0.0]], [[0.0, 0.0], [0.0, -0.0], [0.0, 0.0]], [[0.575058, 0.0], [0.411471, 0.0], [-0.0, 0.0]]], [[[-0.453805, 0.0], [0.282374, -0.0], [0.0, -0.0]], [[0.555887, -0.0], [-0.345893, 0.0], [0.0, 0.0]], [[-0.453805, 0.0], [0.282374, -0.0], [-0.0, 0.0]]], [[[0.411471, 0.0], [-0.575058, 0.0], [-0.0, 0.0]], [[-0.0, -0.0], [-0.0, -0.0], [0.0, -0.0]], [[-0.411471, 0.0], [0.575058, 0.0], [-0.0, 0.0]]], [[[-0.0, 0.0], [-0.0, 0.0], [0.534485, -0.0]], [[0.0, 0.0], [-0.0, -0.0], [-0.654715, 0.0]], [[0.0, 0.0], [0.0, 0.0], [0.534485, 0.0]]], [[[0.282374, -0.0], [0.453805, -0.0], [0.0, -0.0]], [[-0.345893, 0.0], [-0.555887, 0.0], [0.0, 0.0]], [[0.282374, -0.0], [0.453805, -0.0], [-0.0, 0.0]]]]]}
\ No newline at end of file
diff --git a/user_static/data/PbI2/DYN_MAT/dynamical-matrix-0 b/user_static/data/PbI2/DYN_MAT/dynamical-matrix-0
old mode 100644
new mode 100755
diff --git a/user_static/data/PbI2/DYN_MAT/dynamical-matrix-1 b/user_static/data/PbI2/DYN_MAT/dynamical-matrix-1
old mode 100644
new mode 100755
diff --git a/user_static/data/PbI2/DYN_MAT/dynamical-matrix-2 b/user_static/data/PbI2/DYN_MAT/dynamical-matrix-2
old mode 100644
new mode 100755
diff --git a/user_static/data/PbI2/DYN_MAT/dynamical-matrix-3 b/user_static/data/PbI2/DYN_MAT/dynamical-matrix-3
old mode 100644
new mode 100755
diff --git a/user_static/data/PbI2/DYN_MAT/dynamical-matrix-4 b/user_static/data/PbI2/DYN_MAT/dynamical-matrix-4
old mode 100644
new mode 100755
diff --git a/user_static/data/PbI2/DYN_MAT/dynamical-matrix-5 b/user_static/data/PbI2/DYN_MAT/dynamical-matrix-5
old mode 100644
new mode 100755
diff --git a/user_static/data/PbI2/DYN_MAT/dynamical-matrix-6 b/user_static/data/PbI2/DYN_MAT/dynamical-matrix-6
old mode 100644
new mode 100755
diff --git a/user_static/data/PbI2/DYN_MAT/dynamical-matrix-7 b/user_static/data/PbI2/DYN_MAT/dynamical-matrix-7
old mode 100644
new mode 100755
diff --git a/user_static/data/PbI2/matdyn.frq b/user_static/data/PbI2/matdyn.frq
new file mode 100755
index 0000000..049e10a
--- /dev/null
+++ b/user_static/data/PbI2/matdyn.frq
@@ -0,0 +1,184 @@
+ &plot nbnd=   9, nks=  61 /
+            0.000000  0.000000  0.000000
+   -0.0001    0.0000    0.0000   54.9831   54.9831   69.9566
+   69.9566   84.2366  116.6312
+            0.025000  0.014434  0.000000
+    0.1651    2.3436    3.9979   54.9958   69.9006   69.9136
+   83.8221   85.3467  116.3451
+            0.050000  0.028868  0.000000
+    0.6776    4.6740    7.9524   55.0337   69.7400   69.7861
+   83.9776   93.9712  115.4989
+            0.075000  0.043301  0.000000
+    1.4949    6.9774   11.8198   55.0860   69.5039   69.5719
+   83.7759   97.7173  114.1338
+            0.100000  0.057735  0.000000
+    2.5633    9.2376   15.5543   55.1101   69.2521   69.2589
+   83.4962   99.2835  112.3265
+            0.125000  0.072169  0.000000
+    3.8155   11.4327   19.1098   55.0343   68.8251   69.0663
+   83.1563   99.7033  110.2052
+            0.150000  0.086603  0.000000
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+   82.7801   99.3782  107.9886
+            0.175000  0.101036  0.000000
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+   82.3995   98.3243  106.0376
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+   82.0465   96.3989  104.7235
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+            0.275000  0.158771  0.000000
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+   81.3374   87.5678  103.6034
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+   81.2266   84.6118  103.4675
+            0.325000  0.187639  0.000000
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+   81.0202   82.1192  103.2894
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+   79.3881   81.5062  103.0547
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+   74.8386   82.0594  102.2287
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+            0.475000  0.274241  0.000000
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+            0.500000  0.288675  0.000000
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+   73.4076   82.4828  101.8441
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+   73.4927   82.3897  101.5713
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+   73.6020   82.2765  101.2340
+            0.466667  0.346410  0.000000
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+   73.7604   82.1237  100.7684
+            0.458333  0.360844  0.000000
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+   73.9731   81.9367  100.1809
+            0.450000  0.375278  0.000000
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+   74.2471   81.7221   99.4798
+            0.441667  0.389711  0.000000
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+   74.5902   81.4872   98.6747
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+   75.0104   81.2402   97.7766
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+   75.5147   80.9890   96.7977
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+   76.1067   80.7420   95.7512
+            0.408333  0.447446  0.000000
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+            0.391667  0.476314  0.000000
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+   78.3484   80.1133   92.3496
+            0.383333  0.490748  0.000000
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+   79.1454   80.0216   91.1785
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+   22.0089   39.3968   42.2789   50.9286   65.1313   67.7787
+   79.5498   80.3818   90.0143
+            0.366667  0.519615  0.000000
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+   79.5232   81.2156   88.8720
+            0.358333  0.534049  0.000000
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+   79.4527   82.1216   87.7664
+            0.350000  0.548483  0.000000
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+   79.3956   83.0313   86.7117
+            0.341667  0.562917  0.000000
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+   79.3603   83.9288   85.7214
+            0.333333  0.577350  0.000000
+   22.0132   41.6819   41.6819   50.4298   66.8782   66.8782
+   79.3485   84.8085   84.8085
+            0.316667  0.548483  0.000000
+   21.9878   41.1269   41.9537   50.5528   66.4021   67.2377
+   79.3937   83.2613   86.5147
+            0.300000  0.519615  0.000000
+   21.8650   40.2956   41.9425   50.9516   65.8353   67.4724
+   79.5194   82.1542   88.1737
+            0.283333  0.490748  0.000000
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+   79.7017   81.5513   89.8244
+            0.266667  0.461880  0.000000
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+   79.9063   81.4912   91.4911
+            0.250000  0.433013  0.000000
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+   80.0974   81.9825   93.1603
+            0.233333  0.404145  0.000000
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+   80.2522   83.0064   94.7720
+            0.216667  0.375278  0.000000
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+   80.3695   84.5258   96.2335
+            0.200000  0.346410  0.000000
+   16.1927   30.5134   37.8231   54.3629   64.4494   67.6766
+   80.4688   86.4967   97.4505
+            0.183333  0.317543  0.000000
+   14.5268   28.4685   36.4445   54.5755   64.9546   67.6956
+   80.5837   88.8756   98.3623
+            0.166667  0.288675  0.000000
+   12.7981   26.3477   34.7875   54.8747   65.4617   67.7559
+   80.7523   91.6187   98.9658
+            0.150000  0.259808  0.000000
+   11.0644   24.1254   32.8137   55.2212   65.9578   67.8647
+   81.0070   94.6726   99.3212
+            0.133333  0.230940  0.000000
+    9.3634   21.7718   30.4926   55.5113   66.4837   68.0208
+   81.3641   97.9607   99.5334
+            0.116667  0.202073  0.000000
+    7.7088   19.2700   27.8043   55.6557   67.0764   68.2191
+   81.8136   99.7095  101.3741
+            0.100000  0.173205  0.000000
+    6.1029   16.6270   24.7422   55.6350   67.7254   68.4575
+   82.3178   99.8980  104.7734
+            0.083333  0.144338  0.000000
+    4.5590   13.8758   21.3131   55.4987   68.3734   68.7371
+   82.8229  100.0199  108.0002
+            0.066667  0.115470  0.000000
+    3.1176   11.0660   17.5387   55.3218   68.9506   69.0527
+   83.2787   99.8005  110.8943
+            0.050000  0.086603  0.000000
+    1.8496    8.2487   13.4565   55.1652   69.3803   69.4063
+   83.6522   98.6727  113.3094
+            0.033333  0.057735  0.000000
+    0.8458    5.4614    9.1221   55.0576   69.6747   69.7207
+   83.9247   95.4795  115.1245
+            0.016667  0.028868  0.000000
+    0.1966    2.7162    4.6081   55.0003   69.8817   69.8994
+   84.0073   87.1371  116.2499
+            0.000000  0.000000  0.000000
+   -0.0001    0.0000    0.0000   54.9831   54.9831   69.9566
+   69.9566   84.2366  116.6312
diff --git a/user_static/data/PbI2/matdyn.frq.gp b/user_static/data/PbI2/matdyn.frq.gp
new file mode 100755
index 0000000..306261c
--- /dev/null
+++ b/user_static/data/PbI2/matdyn.frq.gp
@@ -0,0 +1,61 @@
+  0.000000      -0.0001    0.0000    0.0000   54.9831   54.9831   69.9566   69.9566   84.2366  116.6312
+  0.028868       0.1651    2.3436    3.9979   54.9958   69.9006   69.9136   83.8221   85.3467  116.3451
+  0.057735       0.6776    4.6740    7.9524   55.0337   69.7400   69.7861   83.9776   93.9712  115.4989
+  0.086603       1.4949    6.9774   11.8198   55.0860   69.5039   69.5719   83.7759   97.7173  114.1338
+  0.115470       2.5633    9.2376   15.5543   55.1101   69.2521   69.2589   83.4962   99.2835  112.3265
+  0.144338       3.8155   11.4327   19.1098   55.0343   68.8251   69.0663   83.1563   99.7033  110.2052
+  0.173205       5.1862   13.5350   22.4466   54.7983   68.2512   69.0099   82.7801   99.3782  107.9886
+  0.202073       6.6318   15.5142   25.5375   54.4081   67.5367   69.0804   82.3995   98.3243  106.0376
+  0.230940       8.1411   17.3457   28.3742   53.9459   66.7039   69.2036   82.0465   96.3989  104.7235
+  0.259808       9.7295   19.0165   30.9679   53.5244   65.7812   69.2782   81.7449   93.7310  104.0534
+  0.288675      11.4132   20.5259   33.3404   53.2287   64.7775   69.2294   81.5072   90.6834  103.7560
+  0.317543      13.1814   21.8824   35.5098   53.0854   63.6717   69.0367   81.3374   87.5678  103.6034
+  0.346410      14.9866   23.0958   37.4749   53.0652   62.4282   68.7347   81.2266   84.6118  103.4675
+  0.375278      16.7561   24.1736   39.2092   53.1052   61.0302   68.3951   81.0202   82.1192  103.2894
+  0.404145      18.4126   25.1196   40.6673   53.1378   59.5098   68.0987   79.3881   81.5062  103.0547
+  0.433013      19.8882   25.9355   41.8032   53.1131   57.9553   67.9077   77.5117   81.6158  102.7784
+  0.461880      21.1314   26.6205   42.5950   53.0139   56.4899   67.8454   75.9915   81.8225  102.4913
+  0.490748      22.1091   27.1703   43.0661   52.8578   55.2360   67.8917   74.8386   82.0594  102.2287
+  0.519615      22.8054   27.5757   43.2887   52.6886   54.2878   67.9937   74.0355   82.2764  102.0211
+  0.548483      23.2191   27.8253   43.3631   52.5590   53.7021   68.0883   73.5632   82.4283  101.8892
+  0.577350      23.3560   27.9097   43.3763   52.5105   53.5046   68.1260   73.4076   82.4828  101.8441
+  0.594017      23.3356   27.9995   43.3628   52.6428   53.4803   68.1373   73.4287   82.4593  101.7757
+  0.610684      23.2761   28.2660   43.3232   53.0324   53.4088   68.1693   73.4927   82.3897  101.5713
+  0.627350      23.1821   28.7007   43.2603   53.2947   53.6587   68.2170   73.6020   82.2765  101.2340
+  0.644017      23.0607   29.2899   43.1780   53.1445   54.4892   68.2726   73.7604   82.1237  100.7684
+  0.660684      22.9208   30.0155   43.0818   52.9660   55.4824   68.3275   73.9731   81.9367  100.1809
+  0.677350      22.7719   30.8558   42.9776   52.7672   56.5910   68.3729   74.2471   81.7221   99.4798
+  0.694017      22.6234   31.7865   42.8711   52.5555   57.7654   68.4014   74.5902   81.4872   98.6747
+  0.710684      22.4836   32.7811   42.7678   52.3373   58.9564   68.4072   75.0104   81.2402   97.7766
+  0.727350      22.3586   33.8127   42.6718   52.1178   60.1194   68.3872   75.5147   80.9890   96.7977
+  0.744017      22.2527   34.8542   42.5860   51.9006   61.2166   68.3404   76.1067   80.7420   95.7512
+  0.760684      22.1676   35.8799   42.5113   51.6887   62.2205   68.2677   76.7847   80.5071   94.6512
+  0.777350      22.1028   36.8658   42.4467   51.4838   63.1148   68.1717   77.5391   80.2930   93.5123
+  0.794017      22.0567   37.7913   42.3896   51.2876   63.8943   68.0559   78.3484   80.1133   92.3496
+  0.810684      22.0263   38.6392   42.3356   51.1017   64.5632   67.9239   79.1454   80.0216   91.1785
+  0.827350      22.0089   39.3968   42.2789   50.9286   65.1313   67.7787   79.5498   80.3818   90.0143
+  0.844017      22.0012   40.0557   42.2126   50.7716   65.6111   67.6224   79.5232   81.2156   88.8720
+  0.860684      22.0007   40.6120   42.1288   50.6358   66.0152   67.4555   79.4527   82.1216   87.7664
+  0.877350      22.0047   41.0659   42.0187   50.5278   66.3550   67.2774   79.3956   83.0313   86.7117
+  0.894017      22.0102   41.4206   41.8729   50.4560   66.6401   67.0860   79.3603   83.9288   85.7214
+  0.910684      22.0132   41.6819   41.6819   50.4298   66.8782   66.8782   79.3485   84.8085   84.8085
+  0.944017      21.9878   41.1269   41.9537   50.5528   66.4021   67.2377   79.3937   83.2613   86.5147
+  0.977350      21.8650   40.2956   41.9425   50.9516   65.8353   67.4724   79.5194   82.1542   88.1737
+  1.010684      21.5648   39.1701   41.7019   51.6124   65.1984   67.6122   79.7017   81.5513   89.8244
+  1.044017      21.0176   37.7753   41.2702   52.4290   64.5688   67.6827   79.9063   81.4912   91.4911
+  1.077350      20.1877   36.1615   40.6691   53.2229   64.0836   67.7055   80.0974   81.9825   93.1603
+  1.110684      19.0803   34.3838   39.9040   53.8189   63.8908   67.6999   80.2522   83.0064   94.7720
+  1.144017      17.7311   32.4900   38.9641   54.1629   64.0441   67.6841   80.3695   84.5258   96.2335
+  1.177350      16.1927   30.5134   37.8231   54.3629   64.4494   67.6766   80.4688   86.4967   97.4505
+  1.210684      14.5268   28.4685   36.4445   54.5755   64.9546   67.6956   80.5837   88.8756   98.3623
+  1.244017      12.7981   26.3477   34.7875   54.8747   65.4617   67.7559   80.7523   91.6187   98.9658
+  1.277350      11.0644   24.1254   32.8137   55.2212   65.9578   67.8647   81.0070   94.6726   99.3212
+  1.310684       9.3634   21.7718   30.4926   55.5113   66.4837   68.0208   81.3641   97.9607   99.5334
+  1.344017       7.7088   19.2700   27.8043   55.6557   67.0764   68.2191   81.8136   99.7095  101.3741
+  1.377350       6.1029   16.6270   24.7422   55.6350   67.7254   68.4575   82.3178   99.8980  104.7734
+  1.410684       4.5590   13.8758   21.3131   55.4987   68.3734   68.7371   82.8229  100.0199  108.0002
+  1.444017       3.1176   11.0660   17.5387   55.3218   68.9506   69.0527   83.2787   99.8005  110.8943
+  1.477350       1.8496    8.2487   13.4565   55.1652   69.3803   69.4063   83.6522   98.6727  113.3094
+  1.510684       0.8458    5.4614    9.1221   55.0576   69.6747   69.7207   83.9247   95.4795  115.1245
+  1.544017       0.1966    2.7162    4.6081   55.0003   69.8817   69.8994   84.0073   87.1371  116.2499
+  1.577350      -0.0001    0.0000    0.0000   54.9831   54.9831   69.9566   69.9566   84.2366  116.6312
diff --git a/user_static/data/PbI2/matdyn.in b/user_static/data/PbI2/matdyn.in
old mode 100644
new mode 100755
index c6f5410..461f5fe
--- a/user_static/data/PbI2/matdyn.in
+++ b/user_static/data/PbI2/matdyn.in
@@ -1,9 +1,10 @@
 &INPUT
-asr = 'simple'
+asr = 'all'
+read_lr = .true.
 loto_2d = .true.
 fldos = ''
 flfrc = 'real_space_force_constants.dat'
-flfrq = ''
+flfrq = 'matdyn.frq'
 flvec = 'matdyn.modes'
 q_in_cryst_coord = .true.
 q_in_band_form = .true.
diff --git a/user_static/data/PbI2/matdyn.modes b/user_static/data/PbI2/matdyn.modes
old mode 100644
new mode 100755
index c3d98ac..93659c6
--- a/user_static/data/PbI2/matdyn.modes
+++ b/user_static/data/PbI2/matdyn.modes
@@ -2,2500 +2,2500 @@
 
  q =       0.0000      0.0000      0.0000
  **************************************************************************
-     freq (    1) =      -0.000000 [THz] =      -0.000001 [cm-1]
- ( -0.576114  -0.000000    -0.004645  -0.000000    -0.037480   0.000000   )
- ( -0.576114  -0.000000    -0.004645  -0.000000    -0.037480  -0.000000   )
- ( -0.576114  -0.000000    -0.004645  -0.000000    -0.037480   0.000000   )
-     freq (    2) =       0.000000 [THz] =       0.000001 [cm-1]
- (  0.006790  -0.000000    -0.576370   0.000000    -0.032936  -0.000000   )
- (  0.006790  -0.000000    -0.576370   0.000000    -0.032936  -0.000000   )
- (  0.006790  -0.000000    -0.576370   0.000000    -0.032936   0.000000   )
-     freq (    3) =       0.000000 [THz] =       0.000001 [cm-1]
- (  0.037151   0.000000     0.033306  -0.000000    -0.575190   0.000000   )
- (  0.037151   0.000000     0.033306  -0.000000    -0.575190   0.000000   )
- (  0.037151   0.000000     0.033306  -0.000000    -0.575190   0.000000   )
-     freq (    4) =       1.648096 [THz] =      54.974581 [cm-1]
- ( -0.296744  -0.000000    -0.444541  -0.000000    -0.000000  -0.000000   )
- (  0.363496   0.000000     0.544539   0.000000    -0.000000  -0.000000   )
- ( -0.296744  -0.000000    -0.444541  -0.000000     0.000000   0.000000   )
-     freq (    5) =       1.648096 [THz] =      54.974581 [cm-1]
- (  0.444541  -0.000000    -0.296744   0.000000    -0.000000  -0.000000   )
- ( -0.544539   0.000000     0.363496  -0.000000    -0.000000   0.000000   )
- (  0.444541  -0.000000    -0.296744  -0.000000     0.000000   0.000000   )
-     freq (    6) =       2.091775 [THz] =      69.774100 [cm-1]
- ( -0.541784  -0.000000     0.454389   0.000000     0.000000  -0.000000   )
- (  0.000000   0.000000     0.000000   0.000000    -0.000000  -0.000000   )
- (  0.541784   0.000000    -0.454389  -0.000000    -0.000000   0.000000   )
-     freq (    7) =       2.091775 [THz] =      69.774100 [cm-1]
- ( -0.454389   0.000000    -0.541784  -0.000000     0.000000   0.000000   )
- (  0.000000   0.000000    -0.000000  -0.000000     0.000000   0.000000   )
- (  0.454389  -0.000000     0.541784   0.000000    -0.000000   0.000000   )
-     freq (    8) =       2.524316 [THz] =      84.202124 [cm-1]
- ( -0.000000   0.000000     0.000000   0.000000    -0.707107  -0.000000   )
- (  0.000000   0.000000    -0.000000   0.000000    -0.000000  -0.000000   )
- (  0.000000   0.000000     0.000000  -0.000000     0.707107   0.000000   )
-     freq (    9) =       3.496306 [THz] =     116.624200 [cm-1]
- ( -0.000000   0.000000     0.000000   0.000000     0.534485   0.000000   )
- (  0.000000   0.000000    -0.000000   0.000000    -0.654715  -0.000000   )
- (  0.000000   0.000000     0.000000  -0.000000     0.534485   0.000000   )
+     freq (    1) =      -0.000003 [THz] =      -0.000115 [cm-1]
+ ( -0.432596   0.000000     0.382353  -0.000000    -0.000029   0.000000   )
+ ( -0.432596   0.000000     0.382353  -0.000000    -0.000029   0.000000   )
+ ( -0.432596   0.000000     0.382353  -0.000000    -0.000029   0.000000   )
+     freq (    2) =       0.000000 [THz] =       0.000002 [cm-1]
+ ( -0.000049   0.000000    -0.000011   0.000000     0.577350   0.000000   )
+ ( -0.000049   0.000000    -0.000011   0.000000     0.577350  -0.000000   )
+ ( -0.000049   0.000000    -0.000011   0.000000     0.577350   0.000000   )
+     freq (    3) =       0.000001 [THz] =       0.000040 [cm-1]
+ ( -0.382353   0.000000    -0.432596   0.000000    -0.000040  -0.000000   )
+ ( -0.382353   0.000000    -0.432596   0.000000    -0.000040  -0.000000   )
+ ( -0.382353   0.000000    -0.432596   0.000000    -0.000040   0.000000   )
+     freq (    4) =       1.648353 [THz] =      54.983123 [cm-1]
+ (  0.282374  -0.000000     0.453805  -0.000000     0.000000  -0.000000   )
+ ( -0.345893   0.000000    -0.555887   0.000000     0.000000   0.000000   )
+ (  0.282374  -0.000000     0.453805  -0.000000    -0.000000   0.000000   )
+     freq (    5) =       1.648353 [THz] =      54.983123 [cm-1]
+ ( -0.453805   0.000000     0.282374  -0.000000     0.000000  -0.000000   )
+ (  0.555887  -0.000000    -0.345893   0.000000     0.000000   0.000000   )
+ ( -0.453805   0.000000     0.282374  -0.000000    -0.000000   0.000000   )
+     freq (    6) =       2.097247 [THz] =      69.956627 [cm-1]
+ ( -0.575058  -0.000000    -0.411471   0.000000    -0.000000  -0.000000   )
+ (  0.000000   0.000000     0.000000  -0.000000     0.000000   0.000000   )
+ (  0.575058   0.000000     0.411471   0.000000    -0.000000   0.000000   )
+     freq (    7) =       2.097247 [THz] =      69.956631 [cm-1]
+ (  0.411471   0.000000    -0.575058   0.000000    -0.000000   0.000000   )
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.411471   0.000000     0.575058   0.000000    -0.000000   0.000000   )
+     freq (    8) =       2.525351 [THz] =      84.236627 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000    -0.707107   0.000000   )
+ (  0.000000  -0.000000    -0.000000   0.000000     0.000000  -0.000000   )
+ ( -0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
+     freq (    9) =       3.496516 [THz] =     116.631220 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000     0.534485  -0.000000   )
+ (  0.000000   0.000000    -0.000000  -0.000000    -0.654715   0.000000   )
+ (  0.000000   0.000000     0.000000   0.000000     0.534485   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0250      0.0144      0.0000
  **************************************************************************
-     freq (    1) =      -0.024349 [THz] =      -0.812202 [cm-1]
- (  0.006681  -0.037569     0.003857  -0.021694     0.575120   0.029568   )
- (  0.005039   0.000527     0.002909   0.000301     0.573765   0.060017   )
- (  0.004744   0.037863     0.002738   0.021857     0.575880   0.000000   )
-     freq (    2) =       0.068811 [THz] =       2.295294 [cm-1]
- (  0.022731   0.287541    -0.039367  -0.498034    -0.000003  -0.000000   )
- (  0.018954   0.288528    -0.032826  -0.499746    -0.000003  -0.000000   )
- (  0.059955   0.282138    -0.103841  -0.488677    -0.000003   0.000000   )
-     freq (    3) =       0.118991 [THz] =       3.969129 [cm-1]
- (  0.108495   0.487406     0.062638   0.281405     0.027019  -0.011875   )
- (  0.064084   0.495868     0.036997   0.286290    -0.000799  -0.006195   )
- (  0.096805   0.489862     0.055888   0.282823    -0.029510   0.000000   )
-     freq (    4) =       1.648447 [THz] =      54.986258 [cm-1]
- ( -0.175366  -0.202088     0.303742   0.350026     0.000000  -0.000000   )
- (  0.203971   0.255364    -0.353289  -0.442303     0.000000  -0.000000   )
- ( -0.190127  -0.188267     0.329309   0.326088     0.000000   0.000000   )
-     freq (    5) =       2.090240 [THz] =      69.722905 [cm-1]
- (  0.016648  -0.353137    -0.028836   0.611661     0.000000   0.000000   )
- (  0.005332   0.000389    -0.009234  -0.000673     0.000000   0.000000   )
- (  0.020720   0.352921    -0.035887  -0.611287     0.000000   0.000000   )
-     freq (    6) =       2.090811 [THz] =      69.741946 [cm-1]
- ( -0.019246   0.611072    -0.011111   0.352797     0.035171   0.001722   )
- (  0.014763   0.001526     0.008524   0.000881     0.022022   0.002276   )
- (  0.010664  -0.611282     0.006157  -0.352918     0.035214   0.000000   )
-     freq (    7) =       2.512085 [THz] =      83.794144 [cm-1]
- ( -0.012032   0.224668    -0.006946   0.129712    -0.626501  -0.031403   )
- (  0.025013  -0.240620     0.014441  -0.138922     0.000064  -0.000611   )
- (  0.000769   0.224989     0.000444   0.129897     0.627288   0.000000   )
-     freq (    8) =       2.558251 [THz] =      85.334066 [cm-1]
- (  0.023706  -0.380190     0.013687  -0.219503    -0.385451  -0.023267   )
- ( -0.052708   0.483050    -0.030431   0.278889    -0.000138   0.001262   )
- ( -0.000756  -0.380928    -0.000436  -0.219929     0.386153   0.000000   )
-     freq (    9) =       3.487717 [THz] =     116.337706 [cm-1]
- ( -0.000709  -0.008638    -0.000409  -0.004987     0.533767   0.028175   )
- (  0.001583   0.000167     0.000914   0.000096    -0.650919  -0.068538   )
- ( -0.001163   0.008589    -0.000672   0.004959     0.534510   0.000000   )
+     freq (    1) =       0.004951 [THz] =       0.165138 [cm-1]
+ (  0.005901   0.036649     0.003407   0.021159    -0.575098  -0.031013   )
+ (  0.007474   0.000791     0.004315   0.000457    -0.573725  -0.060740   )
+ (  0.007866  -0.036278     0.004541  -0.020945    -0.575934   0.000000   )
+     freq (    2) =       0.070258 [THz] =       2.343563 [cm-1]
+ (  0.055069   0.283115    -0.095382  -0.490370    -0.000000  -0.000000   )
+ (  0.051356   0.284586    -0.088952  -0.492918    -0.000000  -0.000000   )
+ (  0.091287   0.273593    -0.158115  -0.473877    -0.000000   0.000000   )
+     freq (    3) =       0.119853 [THz] =       3.997851 [cm-1]
+ ( -0.135672   0.480533    -0.078330   0.277436     0.024895   0.016220   )
+ ( -0.179530   0.466642    -0.103651   0.269416    -0.002985   0.007760   )
+ ( -0.148650   0.476679    -0.085823   0.275211    -0.029712   0.000000   )
+     freq (    4) =       1.648731 [THz] =      54.995753 [cm-1]
+ (  0.158615  -0.215509    -0.274729   0.373273     0.000000   0.000000   )
+ ( -0.204321   0.255044     0.353894  -0.441748    -0.000000   0.000000   )
+ (  0.141977  -0.226816    -0.245912   0.392856    -0.000000   0.000000   )
+     freq (    5) =       2.095567 [THz] =      69.900585 [cm-1]
+ (  0.028625  -0.352351    -0.049582   0.610339     0.000001   0.000000   )
+ (  0.005300   0.000569    -0.009178  -0.000986     0.000001   0.000000   )
+ (  0.008553   0.353408    -0.014814  -0.612171     0.000001   0.000000   )
+     freq (    6) =       2.095957 [THz] =      69.913601 [cm-1]
+ ( -0.019499   0.611120    -0.011255   0.352802     0.034419   0.001703   )
+ (  0.014671   0.001520     0.008471   0.000878     0.021053   0.002182   )
+ (  0.010727  -0.611337     0.006194  -0.352927     0.034462   0.000000   )
+     freq (    7) =       2.512924 [THz] =      83.822136 [cm-1]
+ ( -0.012190   0.227599    -0.007038   0.131404    -0.624126  -0.031250   )
+ (  0.025391  -0.244316     0.014659  -0.141056     0.000064  -0.000620   )
+ (  0.000793   0.227924     0.000458   0.131592     0.624908   0.000000   )
+     freq (    8) =       2.558629 [THz] =      85.346663 [cm-1]
+ (  0.023556  -0.378010     0.013600  -0.218244    -0.390334  -0.023513   )
+ ( -0.052412   0.480613    -0.030260   0.277482    -0.000137   0.001257   )
+ ( -0.000784  -0.378743    -0.000453  -0.218667     0.391042   0.000000   )
+     freq (    9) =       3.487937 [THz] =     116.345056 [cm-1]
+ ( -0.000704  -0.008783    -0.000406  -0.005071     0.533768   0.028176   )
+ (  0.001584   0.000167     0.000914   0.000096    -0.650913  -0.068538   )
+ ( -0.001166   0.008733    -0.000673   0.005042     0.534511   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0500      0.0289      0.0000
  **************************************************************************
-     freq (    1) =      -0.043057 [THz] =      -1.436240 [cm-1]
- ( -0.008823   0.074424    -0.005093   0.042971    -0.568576  -0.059283   )
- ( -0.002333  -0.000495    -0.001347  -0.000284    -0.563167  -0.119461   )
- ( -0.001057  -0.074938    -0.000609  -0.043264    -0.571658   0.000000   )
-     freq (    2) =       0.137387 [THz] =       4.582734 [cm-1]
- (  0.045201   0.284215    -0.078288  -0.492274    -0.000002  -0.000000   )
- (  0.038152   0.287929    -0.066079  -0.498707    -0.000002  -0.000000   )
- (  0.117326   0.262784    -0.203213  -0.455156    -0.000002   0.000000   )
-     freq (    3) =       0.236768 [THz] =       7.897740 [cm-1]
- ( -0.042824  -0.495780    -0.024724  -0.286239    -0.057704   0.007164   )
- (  0.047554  -0.497383     0.027456  -0.287164    -0.000409   0.004273   )
- ( -0.018587  -0.497279    -0.010730  -0.287105     0.058145   0.000000   )
-     freq (    4) =       1.649500 [THz] =      55.021390 [cm-1]
- (  0.201826   0.176925    -0.349572  -0.306442    -0.000000   0.000000   )
- ( -0.229498  -0.230779     0.397502   0.399721    -0.000000   0.000000   )
- (  0.229865   0.138557    -0.398137  -0.239988    -0.000000   0.000000   )
-     freq (    5) =       2.085840 [THz] =      69.576117 [cm-1]
- (  0.039135  -0.351328    -0.067785   0.608527     0.000000   0.000000   )
- (  0.008173   0.001287    -0.014156  -0.002229     0.000000   0.000000   )
- (  0.039755   0.351258    -0.068857  -0.608407     0.000000   0.000000   )
-     freq (    6) =       2.087882 [THz] =      69.644241 [cm-1]
- ( -0.039798   0.607225    -0.022977   0.350576     0.069072   0.007880   )
- (  0.025112   0.005454     0.014499   0.003149     0.043457   0.009439   )
- (  0.029289  -0.607823     0.016911  -0.350921     0.069520   0.000000   )
-     freq (    7) =       2.516554 [THz] =      83.943209 [cm-1]
- ( -0.006053   0.086029    -0.003495   0.049669    -0.695795  -0.072934   )
- (  0.006401  -0.030137     0.003696  -0.017400     0.000099  -0.000466   )
- ( -0.002948   0.086191    -0.001702   0.049762     0.699607   0.000000   )
-     freq (    8) =       2.816975 [THz] =      93.964155 [cm-1]
- (  0.084714  -0.447605     0.048910  -0.258425    -0.098507  -0.027536   )
- ( -0.163379   0.540835    -0.094327   0.312251    -0.002557   0.008464   )
- (  0.038918  -0.453886     0.022469  -0.262051     0.102283   0.000000   )
-     freq (    9) =       3.462322 [THz] =     115.490647 [cm-1]
- ( -0.004623  -0.017174    -0.002669  -0.009915     0.531469   0.057746   )
- (  0.008463   0.001815     0.004886   0.001048    -0.639285  -0.137057   )
- ( -0.006451   0.016574    -0.003725   0.009569     0.534597   0.000000   )
+     freq (    1) =       0.020313 [THz] =       0.677573 [cm-1]
+ (  0.002954   0.072761     0.001705   0.042009    -0.568519  -0.062013   )
+ (  0.009183   0.001971     0.005302   0.001138    -0.563047  -0.120836   )
+ (  0.010826  -0.072011     0.006251  -0.041576    -0.571891   0.000000   )
+     freq (    2) =       0.140122 [THz] =       4.673969 [cm-1]
+ (  0.086904   0.274284    -0.150522  -0.475074    -0.000000  -0.000000   )
+ (  0.080398   0.279228    -0.139254  -0.483637    -0.000000  -0.000000   )
+ (  0.154784   0.242540    -0.268094  -0.420093    -0.000000   0.000000   )
+     freq (    3) =       0.238408 [THz] =       7.952439 [cm-1]
+ (  0.072103  -0.492352     0.041629  -0.284259    -0.054711  -0.019706   )
+ (  0.161875  -0.472694     0.093459  -0.272910     0.003054  -0.008919   )
+ (  0.099004  -0.487655     0.057160  -0.281548     0.058152   0.000000   )
+     freq (    4) =       1.649870 [THz] =      55.033728 [cm-1]
+ ( -0.250150   0.097473     0.433272  -0.168829    -0.000000  -0.000000   )
+ (  0.310557  -0.096966    -0.537900   0.167950     0.000000  -0.000000   )
+ ( -0.229174   0.139840     0.396941  -0.242210     0.000000   0.000000   )
+     freq (    5) =       2.090753 [THz] =      69.740005 [cm-1]
+ (  0.048461  -0.350160    -0.083937   0.606513     0.000001   0.000000   )
+ (  0.008132   0.001507    -0.014084  -0.002611     0.000001   0.000000   )
+ (  0.030043   0.352218    -0.052036  -0.610078     0.000001   0.000000   )
+     freq (    6) =       2.092135 [THz] =      69.786099 [cm-1]
+ (  0.040335  -0.607360     0.023286  -0.350649    -0.067705  -0.007811   )
+ ( -0.024939  -0.005433    -0.014399  -0.003137    -0.041706  -0.009086   )
+ ( -0.029539   0.607981    -0.017055   0.351007    -0.068154   0.000000   )
+     freq (    7) =       2.517586 [THz] =      83.977621 [cm-1]
+ ( -0.006039   0.086096    -0.003487   0.049707    -0.695783  -0.072915   )
+ (  0.006423  -0.030240     0.003708  -0.017459     0.000097  -0.000459   )
+ ( -0.002967   0.086256    -0.001713   0.049800     0.699593   0.000000   )
+     freq (    8) =       2.817187 [THz] =      93.971228 [cm-1]
+ (  0.084694  -0.447630     0.048898  -0.258439    -0.098652  -0.027581   )
+ ( -0.163367   0.540760    -0.094320   0.312208    -0.002556   0.008462   )
+ (  0.038958  -0.453903     0.022493  -0.262061     0.102435   0.000000   )
+     freq (    9) =       3.462570 [THz] =     115.498915 [cm-1]
+ ( -0.004602  -0.017444    -0.002657  -0.010071     0.531473   0.057747   )
+ (  0.008468   0.001815     0.004889   0.001048    -0.639260  -0.137052   )
+ ( -0.006460   0.016844    -0.003730   0.009725     0.534601   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0750      0.0433      0.0000
  **************************************************************************
-     freq (    1) =      -0.049098 [THz] =      -1.637723 [cm-1]
- (  0.012401  -0.109985     0.007159  -0.063501     0.557731   0.089198   )
- ( -0.001412  -0.000460    -0.000815  -0.000267     0.545617   0.177737   )
- ( -0.005123   0.110564    -0.002959   0.063833     0.564819   0.000000   )
-     freq (    2) =       0.205438 [THz] =       6.852679 [cm-1]
- ( -0.063489  -0.279778     0.109965   0.484589     0.000001   0.000000   )
- ( -0.053886  -0.287199     0.093333   0.497443     0.000001   0.000001   )
- ( -0.166468  -0.233656     0.288330   0.404704     0.000001   0.000000   )
-     freq (    3) =       0.352084 [THz] =      11.744257 [cm-1]
- (  0.017142   0.494371     0.009896   0.285426     0.087732   0.000552   )
- ( -0.118027   0.484900    -0.068144   0.279958     0.000297  -0.001216   )
- ( -0.020248   0.494254    -0.011691   0.285358    -0.087732   0.000000   )
-     freq (    4) =       1.650927 [THz] =      55.069014 [cm-1]
- (  0.192104   0.188876    -0.332733  -0.327142    -0.000000   0.000000   )
- ( -0.213772  -0.243199     0.370264   0.421233    -0.000000  -0.000000   )
- (  0.242437   0.117483    -0.419913  -0.203487    -0.000000   0.000000   )
-     freq (    5) =       2.079379 [THz] =      69.360603 [cm-1]
- (  0.067181  -0.347074    -0.116361   0.601160     0.000001   0.000000   )
- (  0.006642   0.001660    -0.011503  -0.002876     0.000000   0.000000   )
- (  0.060675   0.348270    -0.105091  -0.603232     0.000001   0.000000   )
-     freq (    6) =       2.082695 [THz] =      69.471221 [cm-1]
- (  0.060823  -0.601009     0.035115  -0.346987    -0.100315  -0.019232   )
- ( -0.032031  -0.010983    -0.018493  -0.006341    -0.063577  -0.021800   )
- ( -0.053425   0.601712    -0.030846   0.347392    -0.102142   0.000000   )
-     freq (    7) =       2.510497 [THz] =      83.741165 [cm-1]
- ( -0.008658   0.106546    -0.004999   0.061514    -0.687345  -0.110061   )
- (  0.005451  -0.016729     0.003147  -0.009658     0.000321  -0.000984   )
- ( -0.008297   0.106575    -0.004790   0.061531     0.696101   0.000000   )
-     freq (    8) =       2.929228 [THz] =      97.708533 [cm-1]
- (  0.156043  -0.425939     0.090091  -0.245916    -0.092628  -0.060710   )
- ( -0.283676   0.488959    -0.163780   0.282301    -0.012985   0.022382   )
- (  0.102977  -0.441779     0.059454  -0.255061     0.110750   0.000000   )
-     freq (    9) =       3.421357 [THz] =     114.124182 [cm-1]
- ( -0.014123  -0.025896    -0.008154  -0.014951     0.526850   0.090893   )
- (  0.023243   0.007729     0.013419   0.004463    -0.618768  -0.205767   )
- ( -0.018320   0.023118    -0.010577   0.013347     0.534633   0.000000   )
+     freq (    1) =       0.044816 [THz] =       1.494915 [cm-1]
+ (  0.001903  -0.107878     0.001098  -0.062284     0.557591   0.092906   )
+ ( -0.011417  -0.003760    -0.006592  -0.002171     0.545364   0.179621   )
+ ( -0.015853   0.106723    -0.009153   0.061617     0.565278   0.000000   )
+     freq (    2) =       0.209179 [THz] =       6.977448 [cm-1]
+ (  0.100836   0.268440    -0.174654  -0.464952    -0.000000  -0.000000   )
+ (  0.092287   0.277537    -0.159846  -0.480708    -0.000000  -0.000000   )
+ (  0.196290   0.209041    -0.339985  -0.362071    -0.000000   0.000000   )
+     freq (    3) =       0.354348 [THz] =      11.819785 [cm-1]
+ ( -0.049362   0.492171    -0.028499   0.284155     0.084096   0.024540   )
+ ( -0.183990   0.463902    -0.106227   0.267834    -0.004105   0.010351   )
+ ( -0.090486   0.486294    -0.052242   0.280762    -0.087603   0.000000   )
+     freq (    4) =       1.651436 [THz] =      55.085967 [cm-1]
+ ( -0.268388  -0.025121     0.464861   0.043511     0.000000  -0.000000   )
+ (  0.319035   0.053768    -0.552584  -0.093129     0.000000   0.000000   )
+ ( -0.262423   0.061622     0.454530  -0.106732     0.000000   0.000000   )
+     freq (    5) =       2.083674 [THz] =      69.503891 [cm-1]
+ (  0.065127  -0.347463    -0.112805   0.601837     0.000001   0.000000   )
+ (  0.006693   0.001637    -0.011592  -0.002835     0.000001   0.000000   )
+ (  0.062205   0.347998    -0.107740  -0.602765     0.000001   0.000000   )
+     freq (    6) =       2.085713 [THz] =      69.571893 [cm-1]
+ ( -0.061491   0.601263    -0.035500   0.347131     0.098574   0.019063   )
+ (  0.031839   0.010946     0.018382   0.006320     0.061368   0.021098   )
+ (  0.053788  -0.602001     0.031056  -0.347557     0.100400   0.000000   )
+     freq (    7) =       2.511538 [THz] =      83.775901 [cm-1]
+ ( -0.008624   0.106563    -0.004979   0.061524    -0.687350  -0.110009   )
+ (  0.005460  -0.016757     0.003152  -0.009675     0.000311  -0.000955   )
+ ( -0.008325   0.106587    -0.004806   0.061538     0.696098   0.000000   )
+     freq (    8) =       2.929490 [THz] =      97.717270 [cm-1]
+ (  0.156081  -0.426002     0.090113  -0.245952    -0.092653  -0.060773   )
+ ( -0.283697   0.488795    -0.163792   0.282206    -0.012979   0.022362   )
+ (  0.103136  -0.441816     0.059546  -0.255083     0.110805   0.000000   )
+     freq (    9) =       3.421644 [THz] =     114.133766 [cm-1]
+ ( -0.014078  -0.026257    -0.008128  -0.015160     0.526859   0.090897   )
+ (  0.023248   0.007731     0.013422   0.004463    -0.618720  -0.205753   )
+ ( -0.018337   0.023482    -0.010587   0.013557     0.534642   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1000      0.0577      0.0000
  **************************************************************************
-     freq (    1) =      -0.022760 [THz] =      -0.759193 [cm-1]
- (  0.017483  -0.143903     0.010093  -0.083084     0.542643   0.119167   )
- ( -0.005248  -0.002358    -0.003030  -0.001363     0.521292   0.234200   )
- ( -0.013790   0.144304    -0.007963   0.083313     0.555574   0.000000   )
-     freq (    2) =       0.272538 [THz] =       9.090904 [cm-1]
- ( -0.072479  -0.276644     0.125536   0.479161     0.000001   0.000001   )
- ( -0.060701  -0.287655     0.105136   0.498233     0.000001   0.000001   )
- ( -0.202749  -0.201688     0.351171   0.349334     0.000001   0.000000   )
-     freq (    3) =       0.463625 [THz] =      15.464854 [cm-1]
- (  0.004643   0.490150     0.002680   0.282989     0.117942   0.010219   )
- ( -0.174359   0.466941    -0.100667   0.269589    -0.000888   0.002379   )
- ( -0.046936   0.487920    -0.027099   0.281701    -0.118383   0.000000   )
-     freq (    4) =       1.651474 [THz] =      55.087256 [cm-1]
- (  0.168278   0.211624    -0.291467  -0.366544    -0.000000   0.000000   )
- ( -0.187983  -0.261643     0.325597   0.453180    -0.000000  -0.000000   )
- (  0.252250   0.097327    -0.436909  -0.168576    -0.000000   0.000000   )
-     freq (    5) =       2.072556 [THz] =      69.133023 [cm-1]
- (  0.105803  -0.337341    -0.183259   0.584314     0.000002   0.000001   )
- (  0.000094   0.000035    -0.000162  -0.000060     0.000001   0.000001   )
- (  0.079708   0.344442    -0.138055  -0.596613     0.000002   0.000000   )
-     freq (    6) =       2.074589 [THz] =      69.200835 [cm-1]
- ( -0.082116   0.592669    -0.047405   0.342165     0.127367   0.036564   )
- (  0.034945   0.017051     0.020176   0.009844     0.081472   0.039752   )
- (  0.084607  -0.592318     0.048851  -0.341962     0.132512   0.000000   )
-     freq (    7) =       2.502095 [THz] =      83.460912 [cm-1]
- ( -0.011462   0.134241    -0.006618   0.077504    -0.673674  -0.147857   )
- (  0.004933  -0.010982     0.002848  -0.006341     0.000902  -0.002008   )
- ( -0.017582   0.133577    -0.010151   0.077121     0.689709   0.000000   )
-     freq (    8) =       2.976116 [THz] =      99.272532 [cm-1]
- (  0.228170  -0.386008     0.131734  -0.222862    -0.079483  -0.110691   )
- ( -0.399600   0.397378    -0.230709   0.229426    -0.040348   0.040124   )
- (  0.180465  -0.410483     0.104191  -0.236992     0.136272   0.000000   )
-     freq (    9) =       3.367133 [THz] =     112.315480 [cm-1]
- ( -0.031728  -0.035518    -0.018318  -0.020506     0.517719   0.130978   )
- (  0.048027   0.022496     0.027729   0.012988    -0.586760  -0.274842   )
- ( -0.039470   0.026651    -0.022788   0.015387     0.534030   0.000000   )
+     freq (    1) =       0.076847 [THz] =       2.563349 [cm-1]
+ (  0.008631  -0.141684     0.004983  -0.081802     0.542366   0.123434   )
+ ( -0.013417  -0.006089    -0.007746  -0.003516     0.520870   0.236394   )
+ ( -0.023025   0.140067    -0.013294   0.080868     0.556234   0.000000   )
+     freq (    2) =       0.276937 [THz] =       9.237610 [cm-1]
+ ( -0.099400  -0.267912     0.172166   0.464037     0.000000   0.000000   )
+ ( -0.088796  -0.280714     0.153800   0.486211     0.000000   0.000000   )
+ ( -0.221292  -0.180797     0.383288   0.313149     0.000001   0.000000   )
+     freq (    3) =       0.466305 [THz] =      15.554268 [cm-1]
+ ( -0.035591   0.488846    -0.020549   0.282236     0.114135   0.030447   )
+ ( -0.214344   0.450022    -0.123752   0.259820    -0.005679   0.011922   )
+ ( -0.091612   0.481503    -0.052893   0.277996    -0.118126   0.000000   )
+     freq (    4) =       1.652160 [THz] =      55.110123 [cm-1]
+ (  0.241448   0.122239    -0.418200  -0.211724    -0.000000   0.000000   )
+ ( -0.279438  -0.159486     0.484000   0.276237    -0.000000  -0.000000   )
+ (  0.270145  -0.016153    -0.467906   0.027977    -0.000000   0.000000   )
+     freq (    5) =       2.076126 [THz] =      69.252108 [cm-1]
+ (  0.080984  -0.344092    -0.140288   0.596122     0.000013   0.000004   )
+ (  0.000202   0.000059    -0.000342  -0.000098     0.000008   0.000004   )
+ (  0.103942   0.337872    -0.180014  -0.585349     0.000013   0.000000   )
+     freq (    6) =       2.076329 [THz] =      69.258864 [cm-1]
+ (  0.082699  -0.593072     0.047727  -0.342330    -0.125546  -0.036221   )
+ ( -0.034805  -0.017010    -0.020094  -0.009821    -0.079189  -0.038703   )
+ ( -0.084930   0.592754    -0.049059   0.342147    -0.130667   0.000000   )
+     freq (    7) =       2.503154 [THz] =      83.496223 [cm-1]
+ ( -0.011430   0.134238    -0.006599   0.077502    -0.673701  -0.147743   )
+ (  0.004920  -0.010955     0.002841  -0.006325     0.000869  -0.001936   )
+ ( -0.017590   0.133570    -0.010156   0.077117     0.689711   0.000000   )
+     freq (    8) =       2.976443 [THz] =      99.283453 [cm-1]
+ (  0.228264  -0.386101     0.131789  -0.222916    -0.079424  -0.110748   )
+ ( -0.399574   0.397115    -0.230694   0.229275    -0.040310   0.040062   )
+ (  0.180729  -0.410507     0.104344  -0.237006     0.136284   0.000000   )
+     freq (    9) =       3.367463 [THz] =     112.326485 [cm-1]
+ ( -0.031649  -0.035923    -0.018273  -0.020740     0.517734   0.130984   )
+ (  0.048018   0.022492     0.027723   0.012986    -0.586691  -0.274812   )
+ ( -0.039493   0.027063    -0.022801   0.015625     0.534046   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1250      0.0722      0.0000
  **************************************************************************
-     freq (    1) =       0.073156 [THz] =       2.440231 [cm-1]
- (  0.024233  -0.176059     0.013990  -0.101649     0.523342   0.148830   )
- ( -0.008349  -0.004905    -0.004820  -0.002833     0.490442   0.288171   )
- ( -0.024849   0.175974    -0.014348   0.101598     0.544093   0.000000   )
-     freq (    2) =       0.338035 [THz] =      11.275645 [cm-1]
- ( -0.069860  -0.276584     0.121000   0.479057     0.000001   0.000001   )
- ( -0.055669  -0.290075     0.096421   0.502423     0.000001   0.000001   )
- ( -0.226478  -0.173455     0.392270   0.300434     0.000001   0.000000   )
-     freq (    3) =       0.570032 [THz] =      19.014206 [cm-1]
- (  0.000071   0.483794     0.000041   0.279319     0.148881   0.020826   )
- ( -0.222040   0.445703    -0.128195   0.257327    -0.002991   0.006004   )
- ( -0.067093   0.479119    -0.038736   0.276620    -0.150330   0.000000   )
-     freq (    4) =       1.649021 [THz] =      55.005433 [cm-1]
- (  0.137643   0.233869    -0.238404  -0.405073    -0.000000   0.000000   )
- ( -0.162728  -0.276114     0.281854   0.478244    -0.000000  -0.000000   )
- (  0.262780   0.067728    -0.455148  -0.117308    -0.000000   0.000000   )
-     freq (    5) =       2.062623 [THz] =      68.801694 [cm-1]
- ( -0.102656   0.582545    -0.059271   0.336337     0.148688   0.059820   )
- (  0.034539   0.022824     0.019941   0.013178     0.096129   0.063525   )
- (  0.122195  -0.578762     0.070548  -0.334153     0.160270   0.000000   )
-     freq (    6) =       2.067700 [THz] =      68.971049 [cm-1]
- ( -0.169169   0.310354     0.293007  -0.537540     0.000001   0.000000   )
- (  0.009844   0.005762    -0.017049  -0.009980     0.000001   0.000000   )
- ( -0.078960  -0.344532     0.136765   0.596739     0.000001   0.000000   )
-     freq (    7) =       2.491878 [THz] =      83.120101 [cm-1]
- ( -0.014032   0.165324    -0.008101   0.095450    -0.654526  -0.186616   )
- (  0.004601  -0.007824     0.002656  -0.004517     0.002217  -0.003770   )
- ( -0.031836   0.162835    -0.018381   0.094013     0.680610   0.000000   )
-     freq (    8) =       2.988631 [THz] =      99.689983 [cm-1]
- (  0.292565  -0.326540     0.168913  -0.188528    -0.035514  -0.172288   )
- ( -0.490342   0.264283    -0.283099   0.152584    -0.095660   0.051558   )
- (  0.260751  -0.352465     0.150545  -0.203496     0.175910   0.000000   )
-     freq (    9) =       3.303503 [THz] =     110.192995 [cm-1]
- ( -0.061151  -0.047827    -0.035305  -0.027613     0.498272   0.183072   )
- (  0.084691   0.054135     0.048897   0.031255    -0.537452  -0.343543   )
- ( -0.073893   0.023804    -0.042662   0.013743     0.530839   0.000000   )
+     freq (    1) =       0.114384 [THz] =       3.815451 [cm-1]
+ (  0.017247  -0.174014     0.009957  -0.100468     0.522896   0.153178   )
+ ( -0.014562  -0.008634    -0.008408  -0.004985     0.489852   0.290434   )
+ ( -0.032368   0.171845    -0.018689   0.099214     0.544871   0.000000   )
+     freq (    2) =       0.342742 [THz] =      11.432651 [cm-1]
+ (  0.086297   0.271578    -0.149471  -0.470385    -0.000001  -0.000000   )
+ (  0.073026   0.286818    -0.126484  -0.496783    -0.000001  -0.000000   )
+ (  0.236076   0.159592    -0.408895  -0.276422    -0.000001   0.000000   )
+     freq (    3) =       0.572896 [THz] =      19.109759 [cm-1]
+ ( -0.023741   0.483175    -0.013707   0.278961     0.145380   0.036828   )
+ ( -0.246059   0.433008    -0.142062   0.249997    -0.007607   0.013387   )
+ ( -0.095637   0.474210    -0.055216   0.273786    -0.149972   0.000000   )
+     freq (    4) =       1.649886 [THz] =      55.034284 [cm-1]
+ (  0.195746   0.188441    -0.339042  -0.326389    -0.000000   0.000000   )
+ ( -0.230312  -0.222044     0.398913   0.384591    -0.000000  -0.000000   )
+ (  0.271668  -0.004766    -0.470543   0.008255    -0.000000   0.000000   )
+     freq (    5) =       2.063324 [THz] =      68.825087 [cm-1]
+ ( -0.102918   0.583027    -0.059420   0.336612     0.147084   0.059224   )
+ (  0.034510   0.022812     0.019924   0.013171     0.094130   0.062224   )
+ (  0.122298  -0.579272     0.070608  -0.334444     0.158560   0.000000   )
+     freq (    6) =       2.070557 [THz] =      69.066335 [cm-1]
+ (  0.103946  -0.337835    -0.180039   0.585145    -0.000000  -0.000000   )
+ ( -0.010651  -0.003646     0.018448   0.006315    -0.000000  -0.000000   )
+ (  0.145482   0.322137    -0.251984  -0.557955    -0.000000   0.000000   )
+     freq (    7) =       2.492963 [THz] =      83.156301 [cm-1]
+ ( -0.014035   0.165301    -0.008103   0.095437    -0.654592  -0.186416   )
+ (  0.004548  -0.007738     0.002626  -0.004467     0.002138  -0.003636   )
+ ( -0.031777   0.162824    -0.018346   0.094007     0.680619   0.000000   )
+     freq (    8) =       2.989030 [THz] =      99.703315 [cm-1]
+ (  0.292716  -0.326669     0.169000  -0.188602    -0.035394  -0.172288   )
+ ( -0.490188   0.263989    -0.283010   0.152414    -0.095539   0.051452   )
+ (  0.261083  -0.352464     0.150736  -0.203495     0.175886   0.000000   )
+     freq (    9) =       3.303868 [THz] =     110.205162 [cm-1]
+ ( -0.061034  -0.048222    -0.035238  -0.027841     0.498300   0.183075   )
+ (  0.084646   0.054106     0.048870   0.031238    -0.537383  -0.343494   )
+ ( -0.073920   0.024216    -0.042678   0.013981     0.530867   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1500      0.0866      0.0000
  **************************************************************************
-     freq (    1) =       0.126955 [THz] =       4.234776 [cm-1]
- (  0.032920  -0.206448     0.019006  -0.119194     0.499823   0.177687   )
- ( -0.010266  -0.007676    -0.005928  -0.004433     0.453364   0.338977   )
- ( -0.038134   0.205549    -0.022018   0.118673     0.530467   0.000000   )
-     freq (    2) =       0.401053 [THz] =      13.377698 [cm-1]
- (  0.056051   0.279317    -0.097083  -0.483790    -0.000001  -0.000001   )
- (  0.038892   0.293546    -0.067363  -0.508435    -0.000001  -0.000001   )
- (  0.240929   0.152029    -0.417300  -0.263322    -0.000001   0.000000   )
-     freq (    3) =       0.670103 [THz] =      22.352215 [cm-1]
- (  0.001560   0.475190     0.000900   0.274352     0.181055   0.031456   )
- ( -0.263175   0.422347    -0.151944   0.243842    -0.005786   0.009286   )
- ( -0.082877   0.467910    -0.047849   0.270148    -0.183767   0.000000   )
-     freq (    4) =       1.641819 [THz] =      54.765188 [cm-1]
- (  0.105631   0.251240    -0.182959  -0.435160    -0.000000   0.000000   )
- ( -0.141779  -0.285201     0.245569   0.493983    -0.000000  -0.000000   )
- (  0.271080   0.028195    -0.469525  -0.048836    -0.000000   0.000000   )
-     freq (    5) =       2.046021 [THz] =      68.247918 [cm-1]
- ( -0.120642   0.571244    -0.069653   0.329809     0.163203   0.087297   )
- (  0.032442   0.028272     0.018730   0.016323     0.106669   0.092959   )
- (  0.163054  -0.560614     0.094139  -0.323671     0.185084   0.000000   )
-     freq (    6) =       2.066590 [THz] =      68.934018 [cm-1]
- ( -0.295628   0.193087     0.512041  -0.334435     0.000000   0.000000   )
- (  0.013766   0.021323    -0.023844  -0.036932     0.000000   0.000000   )
- (  0.021284  -0.352456    -0.036864   0.610471     0.000000   0.000000   )
-     freq (    7) =       2.480567 [THz] =      82.742819 [cm-1]
- ( -0.016829   0.198428    -0.009716   0.114562    -0.629256  -0.226050   )
- (  0.004087  -0.005448     0.002360  -0.003145     0.004775  -0.006364   )
- ( -0.051247   0.192434    -0.029587   0.111102     0.668627   0.000000   )
-     freq (    8) =       2.978809 [THz] =      99.362374 [cm-1]
- (  0.338746  -0.246163     0.195575  -0.142122     0.061908  -0.227343   )
- ( -0.528529   0.096846    -0.305146   0.055914    -0.187704   0.034394   )
- (  0.326518  -0.262166     0.188515  -0.151362     0.235621   0.000000   )
-     freq (    9) =       3.237035 [THz] =     107.975862 [cm-1]
- ( -0.107131  -0.067753    -0.061852  -0.039117     0.453820   0.252850   )
- (  0.131860   0.116916     0.076130   0.067502    -0.458792  -0.406797   )
- ( -0.126562   0.007044    -0.073071   0.004067     0.519505   0.000000   )
+     freq (    1) =       0.155479 [THz] =       5.186228 [cm-1]
+ (  0.027833  -0.204761     0.016069  -0.118220     0.499229   0.181647   )
+ ( -0.014607  -0.011006    -0.008433  -0.006355     0.452663   0.341070   )
+ ( -0.043857   0.201936    -0.025322   0.116588     0.531249   0.000000   )
+     freq (    2) =       0.405768 [THz] =      13.534956 [cm-1]
+ (  0.063836   0.277243    -0.110567  -0.480198    -0.000001  -0.000000   )
+ (  0.047168   0.293084    -0.081698  -0.507635    -0.000001  -0.000001   )
+ (  0.244673   0.145167    -0.423786  -0.251438    -0.000001   0.000000   )
+     freq (    3) =       0.672933 [THz] =      22.446643 [cm-1]
+ ( -0.011555   0.475007    -0.006672   0.274246     0.178211   0.043157   )
+ ( -0.276971   0.413632    -0.159909   0.238811    -0.009767   0.014587   )
+ ( -0.100569   0.464383    -0.058064   0.268112    -0.183362   0.000000   )
+     freq (    4) =       1.642813 [THz] =      54.798342 [cm-1]
+ (  0.147041   0.229969    -0.254682  -0.398317    -0.000000   0.000000   )
+ ( -0.187483  -0.256587     0.324731   0.444421    -0.000000  -0.000000   )
+ (  0.272385  -0.017687    -0.471785   0.030635    -0.000000   0.000000   )
+     freq (    5) =       2.046120 [THz] =      68.251228 [cm-1]
+ ( -0.120472   0.571805    -0.069554   0.330132     0.162053   0.086431   )
+ (  0.032549   0.028331     0.018792   0.016357     0.105209   0.091575   )
+ (  0.162794  -0.561224     0.093989  -0.324023     0.183661   0.000000   )
+     freq (    6) =       2.068866 [THz] =      69.009946 [cm-1]
+ ( -0.008177  -0.353008     0.014163   0.611428    -0.000000  -0.000000   )
+ ( -0.025229   0.000437     0.043698  -0.000757     0.000000  -0.000000   )
+ (  0.288034   0.204250    -0.498889  -0.353772     0.000000   0.000000   )
+     freq (    7) =       2.481685 [THz] =      82.780086 [cm-1]
+ ( -0.016895   0.198383    -0.009754   0.114536    -0.629376  -0.225771   )
+ (  0.003979  -0.005305     0.002297  -0.003063     0.004621  -0.006162   )
+ ( -0.051082   0.192436    -0.029492   0.111103     0.668645   0.000000   )
+     freq (    8) =       2.979284 [THz] =      99.378224 [cm-1]
+ (  0.338980  -0.246312     0.195710  -0.142208     0.062047  -0.227243   )
+ ( -0.528244   0.096608    -0.304982   0.055777    -0.187459   0.034284   )
+ (  0.326902  -0.262131     0.188737  -0.151341     0.235562   0.000000   )
+     freq (    9) =       3.237416 [THz] =     107.988561 [cm-1]
+ ( -0.106996  -0.068089    -0.061774  -0.039311     0.453873   0.252848   )
+ (  0.131770   0.116830     0.076077   0.067452    -0.458753  -0.406740   )
+ ( -0.126607   0.007410    -0.073096   0.004278     0.519551   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1750      0.1010      0.0000
  **************************************************************************
-     freq (    1) =       0.179203 [THz] =       5.977563 [cm-1]
- (  0.043845  -0.234981     0.025313  -0.135668     0.472022   0.205314   )
- ( -0.011065  -0.010410    -0.006389  -0.006011     0.410330   0.386050   )
- ( -0.053520   0.232968    -0.030901   0.134504     0.514741   0.000000   )
-     freq (    2) =       0.460609 [THz] =      15.364255 [cm-1]
- (  0.032137   0.282997    -0.055664  -0.490163    -0.000001  -0.000001   )
- (  0.011652   0.296015    -0.020182  -0.512713    -0.000001  -0.000001   )
- (  0.249177   0.137953    -0.431585  -0.238941    -0.000001   0.000000   )
-     freq (    3) =       0.762962 [THz] =      25.449664 [cm-1]
- (  0.007695   0.464024     0.004442   0.267905     0.214762   0.041639   )
- ( -0.299176   0.397217    -0.172730   0.229333    -0.009127   0.012118   )
- ( -0.095877   0.454076    -0.055355   0.262161    -0.218761   0.000000   )
-     freq (    4) =       1.630072 [THz] =      54.373338 [cm-1]
- (  0.075743   0.263155    -0.131190  -0.455797    -0.000000   0.000000   )
- ( -0.124140  -0.290886     0.215017   0.503829    -0.000000  -0.000000   )
- (  0.273420  -0.015120    -0.473578   0.026187    -0.000000   0.000000   )
-     freq (    5) =       2.024702 [THz] =      67.536791 [cm-1]
- ( -0.134312   0.559566    -0.077545   0.323066     0.170896   0.115633   )
- (  0.030458   0.034477     0.017585   0.019905     0.112647   0.127511   )
- (  0.202340  -0.538714     0.116821  -0.311027     0.206341   0.000000   )
-     freq (    6) =       2.069073 [THz] =      69.016851 [cm-1]
- ( -0.302974  -0.180165     0.524766   0.312056    -0.000000   0.000000   )
- ( -0.019106   0.033607     0.033093  -0.058209    -0.000000   0.000000   )
- (  0.290503  -0.199652    -0.503165   0.345807     0.000000   0.000000   )
-     freq (    7) =       2.469126 [THz] =      82.361163 [cm-1]
- ( -0.021282   0.232372    -0.012287   0.134160    -0.597573  -0.264972   )
- (  0.002713  -0.002863     0.001566  -0.001653     0.009052  -0.009553   )
- ( -0.074737   0.221052    -0.043150   0.127624     0.653685   0.000000   )
-     freq (    8) =       2.947138 [THz] =      98.305931 [cm-1]
- (  0.346470  -0.156356     0.200034  -0.090272     0.213296  -0.237989   )
- ( -0.484650  -0.063238    -0.279813  -0.036511    -0.300627  -0.039226   )
- (  0.347676  -0.153655     0.200731  -0.088713     0.319584   0.000000   )
-     freq (    9) =       3.178552 [THz] =     106.025067 [cm-1]
- ( -0.165773  -0.105083    -0.095709  -0.060670     0.357409   0.334838   )
- (  0.169386   0.225324     0.097795   0.130091    -0.335429  -0.446201   )
- ( -0.192821  -0.036650    -0.111325  -0.021160     0.489752   0.000000   )
+     freq (    1) =       0.198815 [THz] =       6.631767 [cm-1]
+ (  0.040500  -0.233726     0.023382  -0.134943     0.471361   0.208503   )
+ ( -0.013781  -0.013046    -0.007957  -0.007533     0.409621   0.387778   )
+ ( -0.057512   0.230132    -0.033205   0.132866     0.515417   0.000000   )
+     freq (    2) =       0.465104 [THz] =      15.514189 [cm-1]
+ (  0.032918   0.282461    -0.057016  -0.489235    -0.000001  -0.000001   )
+ (  0.012480   0.296833    -0.021617  -0.514128    -0.000000  -0.000001   )
+ (  0.249121   0.137137    -0.431489  -0.237528    -0.000001   0.000000   )
+     freq (    3) =       0.765595 [THz] =      25.537511 [cm-1]
+ (  0.001375   0.464021     0.000793   0.267903     0.212738   0.049344   )
+ ( -0.306509   0.391900    -0.176963   0.226264    -0.012184   0.015578   )
+ ( -0.106183   0.451710    -0.061305   0.260795    -0.218386   0.000000   )
+     freq (    4) =       1.631113 [THz] =      54.408076 [cm-1]
+ (  0.101961   0.254654    -0.176601  -0.441073    -0.000000   0.000000   )
+ ( -0.152072  -0.276379     0.263396   0.478702    -0.000000  -0.000000   )
+ (  0.271063  -0.042065    -0.469494   0.072858    -0.000000   0.000000   )
+     freq (    5) =       2.024699 [THz] =      67.536683 [cm-1]
+ ( -0.133791   0.560148    -0.077244   0.323402     0.170282   0.114603   )
+ (  0.030671   0.034632     0.017708   0.019995     0.111819   0.126258   )
+ (  0.201761  -0.539406     0.116487  -0.311426     0.205255   0.000000   )
+     freq (    6) =       2.070978 [THz] =      69.080406 [cm-1]
+ ( -0.034005   0.350858     0.058897  -0.607704    -0.000000   0.000000   )
+ (  0.038418   0.002974    -0.066542  -0.005150    -0.000000   0.000000   )
+ ( -0.304299  -0.177932     0.527061   0.308188    -0.000000   0.000000   )
+     freq (    7) =       2.470274 [THz] =      82.399481 [cm-1]
+ ( -0.021406   0.232300    -0.012359   0.134118    -0.597738  -0.264681   )
+ (  0.002538  -0.002680     0.001465  -0.001547     0.008809  -0.009301   )
+ ( -0.074482   0.221074    -0.043002   0.127637     0.653718   0.000000   )
+     freq (    8) =       2.947688 [THz] =      98.324297 [cm-1]
+ (  0.346813  -0.156453     0.200232  -0.090328     0.213459  -0.237761   )
+ ( -0.484281  -0.063401    -0.279600  -0.036604    -0.300304  -0.039315   )
+ (  0.348108  -0.153548     0.200980  -0.088651     0.319523   0.000000   )
+     freq (    9) =       3.178926 [THz] =     106.037554 [cm-1]
+ ( -0.165691  -0.105342    -0.095662  -0.060819     0.357474   0.334847   )
+ (  0.169287   0.225175     0.097738   0.130005    -0.335422  -0.446156   )
+ ( -0.192941  -0.036391    -0.111394  -0.021010     0.489806   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2000      0.1155      0.0000
  **************************************************************************
-     freq (    1) =       0.231262 [THz] =       7.714079 [cm-1]
- (  0.057318  -0.261307     0.033092  -0.150867     0.439760   0.231613   )
- ( -0.011183  -0.013274    -0.006457  -0.007665     0.361428   0.429019   )
- ( -0.071055   0.257911    -0.041025   0.148904     0.497024   0.000000   )
-     freq (    2) =       0.515882 [THz] =      17.207978 [cm-1]
- ( -0.001541   0.284910     0.002669  -0.493477    -0.000001  -0.000001   )
- ( -0.025196   0.294982     0.043641  -0.510923    -0.000000  -0.000001   )
- (  0.252826   0.131357    -0.437907  -0.227518    -0.000001   0.000000   )
-     freq (    3) =       0.848285 [THz] =      28.295751 [cm-1]
- (  0.016974   0.449988     0.009800   0.259801     0.249896   0.051595   )
- ( -0.331129   0.369921    -0.191178   0.213574    -0.013151   0.014691   )
- ( -0.107612   0.437261    -0.062130   0.252453    -0.255166   0.000000   )
-     freq (    4) =       1.616231 [THz] =      53.911673 [cm-1]
- ( -0.048477  -0.270670     0.083964   0.468813     0.000000  -0.000000   )
- (  0.106229   0.295789    -0.183995  -0.512322     0.000000   0.000000   )
- ( -0.269593   0.054146     0.466948  -0.093783     0.000000   0.000000   )
-     freq (    5) =       1.999416 [THz] =      66.693325 [cm-1]
- ( -0.143301   0.548199    -0.082735   0.316503     0.172732   0.140972   )
- (  0.029578   0.043213     0.017077   0.024949     0.114052   0.166627   )
- (  0.235598  -0.515316     0.136023  -0.297518     0.222956   0.000000   )
-     freq (    6) =       2.072925 [THz] =      69.145349 [cm-1]
- ( -0.150684  -0.317973     0.260992   0.550745    -0.000000  -0.000000   )
- ( -0.043219   0.022528     0.074858  -0.039020     0.000000   0.000000   )
- (  0.344551  -0.071395    -0.596779   0.123659     0.000000   0.000000   )
-     freq (    7) =       2.458515 [THz] =      82.007220 [cm-1]
- ( -0.029330   0.266183    -0.016934   0.153681    -0.559836  -0.301274   )
- ( -0.000077   0.000064    -0.000045   0.000037     0.015312  -0.012783   )
- ( -0.100312   0.248296    -0.057915   0.143354     0.635754   0.000000   )
-     freq (    8) =       2.889355 [THz] =      96.378493 [cm-1]
- (  0.312325  -0.085919     0.180321  -0.049605     0.359349  -0.189723   )
- ( -0.380179  -0.154250    -0.219496  -0.089056    -0.376968  -0.152947   )
- (  0.316309  -0.069840     0.182621  -0.040322     0.406358   0.000000   )
-     freq (    9) =       3.139170 [THz] =     104.711424 [cm-1]
- ( -0.206429  -0.162112    -0.119182  -0.093595     0.205092   0.393348   )
- (  0.149292   0.355694     0.086194   0.205360    -0.183293  -0.436702   )
- ( -0.239184  -0.108093    -0.138093  -0.062408     0.443605   0.000000   )
+     freq (    1) =       0.244064 [THz] =       8.141100 [cm-1]
+ (  0.055400  -0.260462     0.031985  -0.150379     0.439155   0.233809   )
+ ( -0.012637  -0.015069    -0.007296  -0.008701     0.360843   0.430274   )
+ ( -0.073503   0.255943    -0.042438   0.147769     0.497518   0.000000   )
+     freq (    2) =       0.520012 [THz] =      17.345737 [cm-1]
+ ( -0.006879   0.284355     0.011914  -0.492515    -0.000000  -0.000001   )
+ ( -0.030863   0.295362     0.053456  -0.511581    -0.000000  -0.000001   )
+ (  0.249862   0.135917    -0.432773  -0.235416    -0.000001   0.000000   )
+     freq (    3) =       0.850638 [THz] =      28.374217 [cm-1]
+ (  0.014603   0.449968     0.008431   0.259790     0.248672   0.055944   )
+ ( -0.334596   0.367209    -0.193179   0.212008    -0.015187   0.016667   )
+ ( -0.113008   0.435791    -0.065245   0.251605    -0.254887   0.000000   )
+     freq (    4) =       1.617256 [THz] =      53.945858 [cm-1]
+ (  0.060930   0.268652    -0.105534  -0.465319    -0.000000   0.000000   )
+ ( -0.119113  -0.289895     0.206310   0.502113    -0.000000  -0.000000   )
+ (  0.267413  -0.066155    -0.463174   0.114584    -0.000000   0.000000   )
+     freq (    5) =       1.999732 [THz] =      66.703863 [cm-1]
+ ( -0.142694   0.548709    -0.082384   0.316797     0.172522   0.139984   )
+ (  0.029831   0.043449     0.017223   0.025085     0.113762   0.165697   )
+ (  0.234921  -0.515999     0.135632  -0.297912     0.222170   0.000000   )
+     freq (    6) =       2.074670 [THz] =      69.203558 [cm-1]
+ ( -0.020630   0.351272     0.035732  -0.608422    -0.000000   0.000000   )
+ (  0.048614   0.000998    -0.084202  -0.001729    -0.000000  -0.000000   )
+ ( -0.336516  -0.102833     0.582863   0.178112    -0.000000   0.000000   )
+     freq (    7) =       2.459694 [THz] =      82.046544 [cm-1]
+ ( -0.029477   0.266084    -0.017019   0.153624    -0.559994  -0.301092   )
+ ( -0.000319   0.000267    -0.000184   0.000154     0.014993  -0.012522   )
+ ( -0.100045   0.248316    -0.057761   0.143365     0.635806   0.000000   )
+     freq (    8) =       2.889966 [THz] =      96.398883 [cm-1]
+ (  0.312728  -0.085893     0.180554  -0.049590     0.359555  -0.189297   )
+ ( -0.379742  -0.154329    -0.219244  -0.089102    -0.376625  -0.153063   )
+ (  0.316735  -0.069684     0.182867  -0.040232     0.406341   0.000000   )
+     freq (    9) =       3.139532 [THz] =     104.723530 [cm-1]
+ ( -0.206459  -0.162339    -0.119199  -0.093726     0.205102   0.393367   )
+ (  0.149217   0.355516     0.086151   0.205257    -0.183265  -0.436636   )
+ ( -0.239399  -0.108014    -0.138217  -0.062362     0.443626   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2250      0.1299      0.0000
  **************************************************************************
-     freq (    1) =       0.283852 [THz] =       9.468292 [cm-1]
- (  0.073723  -0.284725     0.042564  -0.164387     0.402606   0.256908   )
- ( -0.011060  -0.016883    -0.006386  -0.009748     0.306377   0.467681   )
- ( -0.091012   0.279679    -0.052547   0.161473     0.477592   0.000000   )
-     freq (    2) =       0.566402 [THz] =      18.893121 [cm-1]
- ( -0.046298   0.281153     0.080190  -0.486969    -0.000000  -0.000001   )
- ( -0.072467   0.286999     0.125517  -0.497097    -0.000000  -0.000001   )
- (  0.251608   0.133730    -0.435796  -0.231628    -0.000001   0.000000   )
-     freq (    3) =       0.926328 [THz] =      30.898962 [cm-1]
- ( -0.028041  -0.432908    -0.016189  -0.249940    -0.285883  -0.062137   )
- (  0.359634  -0.339716     0.207635  -0.196136     0.018392  -0.017373   )
- (  0.119348  -0.417075     0.068905  -0.240799     0.292558   0.000000   )
-     freq (    4) =       1.603632 [THz] =      53.491414 [cm-1]
- ( -0.018650  -0.275155     0.032302   0.476583     0.000000  -0.000000   )
- (  0.080368   0.302365    -0.139201  -0.523712     0.000000   0.000000   )
- ( -0.263887   0.080136     0.457066  -0.138799     0.000000   0.000000   )
-     freq (    5) =       1.971196 [THz] =      65.752037 [cm-1]
- (  0.149267  -0.537288     0.086179  -0.310204    -0.169672  -0.160370   )
- ( -0.029513  -0.055960    -0.017039  -0.032308    -0.110810  -0.210106   )
- ( -0.260586   0.493006    -0.150450   0.284637    -0.233468   0.000000   )
-     freq (    6) =       2.075168 [THz] =      69.220152 [cm-1]
- (  0.079771   0.342270    -0.138167  -0.592830     0.000000   0.000000   )
- (  0.052467  -0.014909    -0.090876   0.025823    -0.000000  -0.000000   )
- ( -0.346516   0.058647     0.600182  -0.101579    -0.000000   0.000000   )
-     freq (    7) =       2.449437 [THz] =      81.704414 [cm-1]
- ( -0.042582   0.299339    -0.024585   0.172823    -0.517088  -0.332137   )
- ( -0.004204   0.002745    -0.002427   0.001585     0.023640  -0.015436   )
- ( -0.125947   0.274871    -0.072716   0.158697     0.614569   0.000000   )
-     freq (    8) =       2.809334 [THz] =      93.709294 [cm-1]
- (  0.269453  -0.043154     0.155569  -0.024915     0.451494  -0.126426   )
- ( -0.280761  -0.180096    -0.162098  -0.103979    -0.388843  -0.249426   )
- (  0.271108  -0.031101     0.156525  -0.017956     0.468861   0.000000   )
-     freq (    9) =       3.119083 [THz] =     104.041396 [cm-1]
- ( -0.205623  -0.218107    -0.118717  -0.125924     0.050242   0.403331   )
- (  0.063536   0.449217     0.036682   0.259355    -0.055233  -0.390514   )
- ( -0.241852  -0.177086    -0.139633  -0.102241     0.406449   0.000000   )
+     freq (    1) =       0.291684 [THz] =       9.729542 [cm-1]
+ (  0.072828  -0.284202     0.042047  -0.164085     0.402192   0.258090   )
+ ( -0.011661  -0.017850    -0.006732  -0.010306     0.306040   0.468468   )
+ ( -0.092196   0.278522    -0.053231   0.160805     0.477880   0.000000   )
+     freq (    2) =       0.570101 [THz] =      19.016513 [cm-1]
+ ( -0.057660   0.278543     0.099869  -0.482450    -0.000000  -0.000000   )
+ ( -0.084425   0.284694     0.146228  -0.493105    -0.000000  -0.000001   )
+ (  0.245492   0.143682    -0.425204  -0.248865    -0.000001   0.000000   )
+     freq (    3) =       0.928393 [THz] =      30.967864 [cm-1]
+ ( -0.027580  -0.432777    -0.015923  -0.249864    -0.285318  -0.064007   )
+ (  0.361022  -0.338761     0.208436  -0.195584     0.019488  -0.018286   )
+ (  0.121644  -0.416245     0.070231  -0.240319     0.292409   0.000000   )
+     freq (    4) =       1.604622 [THz] =      53.524443 [cm-1]
+ ( -0.015846  -0.275839     0.027446   0.477767     0.000000  -0.000000   )
+ (  0.076814   0.302362    -0.133046  -0.523707     0.000000   0.000000   )
+ ( -0.265296   0.077180     0.459505  -0.133679     0.000000   0.000000   )
+     freq (    5) =       1.972070 [THz] =      65.781189 [cm-1]
+ (  0.148914  -0.537630     0.085976  -0.310401    -0.169566  -0.159633   )
+ ( -0.029724  -0.056224    -0.017161  -0.032461    -0.110811  -0.209602   )
+ ( -0.260098   0.493529    -0.150168   0.284939    -0.232885   0.000000   )
+     freq (    6) =       2.076910 [THz] =      69.278244 [cm-1]
+ ( -0.000934   0.351452     0.001618  -0.608732    -0.000000   0.000000   )
+ (  0.054363  -0.002477    -0.094160   0.004290    -0.000000  -0.000000   )
+ ( -0.350748  -0.022256     0.607513   0.038549    -0.000000   0.000000   )
+     freq (    7) =       2.450650 [THz] =      81.744896 [cm-1]
+ ( -0.042711   0.299214    -0.024659   0.172751    -0.517145  -0.332191   )
+ ( -0.004512   0.002946    -0.002605   0.001701     0.023287  -0.015205   )
+ ( -0.125777   0.274833    -0.072617   0.158675     0.614646   0.000000   )
+     freq (    8) =       2.809986 [THz] =      93.731043 [cm-1]
+ (  0.269887  -0.042983     0.155820  -0.024816     0.451680  -0.125781   )
+ ( -0.280298  -0.180082    -0.161830  -0.103971    -0.388443  -0.249562   )
+ (  0.271526  -0.030994     0.156765  -0.017894     0.468866   0.000000   )
+     freq (    9) =       3.119443 [THz] =     104.053405 [cm-1]
+ ( -0.205725  -0.218336    -0.118776  -0.126056     0.050217   0.403329   )
+ (  0.063490   0.448997     0.036656   0.259228    -0.055203  -0.390391   )
+ ( -0.242081  -0.177174    -0.139765  -0.102291     0.406444   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2500      0.1443      0.0000
  **************************************************************************
-     freq (    1) =       0.337546 [THz] =      11.259335 [cm-1]
- (  0.093616  -0.304223     0.054049  -0.175644     0.359751   0.281674   )
- ( -0.010718  -0.022004    -0.006188  -0.012705     0.244404   0.501767   )
- ( -0.113839   0.297248    -0.065726   0.171616     0.456904   0.000000   )
-     freq (    2) =       0.612078 [THz] =      20.416729 [cm-1]
- ( -0.106723   0.263881     0.184849  -0.457054    -0.000000  -0.000000   )
- ( -0.134433   0.264353     0.232844  -0.457873    -0.000000  -0.000001   )
- (  0.241683   0.150373    -0.418606  -0.260454    -0.000001   0.000000   )
-     freq (    3) =       0.997695 [THz] =      33.279532 [cm-1]
- (  0.040122   0.412728     0.023164   0.238289     0.321825   0.074142   )
- ( -0.384667   0.306124    -0.222088   0.176741    -0.025699   0.020452   )
- ( -0.131755   0.393185    -0.076069   0.227006    -0.330255   0.000000   )
-     freq (    4) =       1.594782 [THz] =      53.196189 [cm-1]
- ( -0.084491   0.263109     0.146343  -0.455717    -0.000000   0.000000   )
- (  0.035139  -0.309896    -0.060862   0.536755     0.000000  -0.000000   )
- (  0.275347  -0.023437    -0.476914   0.040593    -0.000000   0.000000   )
-     freq (    5) =       1.940527 [THz] =      64.729000 [cm-1]
- (  0.155295  -0.526334     0.089659  -0.303879    -0.161737  -0.172330   )
- ( -0.028945  -0.073138    -0.016712  -0.042226    -0.102105  -0.257994   )
- ( -0.277507   0.473428    -0.160219   0.273334    -0.236340   0.000000   )
-     freq (    6) =       2.073620 [THz] =      69.168506 [cm-1]
- ( -0.037116  -0.349354     0.064286   0.605099    -0.000000  -0.000000   )
- ( -0.055427   0.008716     0.096003  -0.015097    -0.000000   0.000000   )
- (  0.343884  -0.071901    -0.595624   0.124536     0.000000   0.000000   )
-     freq (    7) =       2.442263 [THz] =      81.465129 [cm-1]
- ( -0.061561   0.331942    -0.035542   0.191647    -0.471267  -0.353751   )
- ( -0.008743   0.004369    -0.005048   0.002523     0.034343  -0.017163   )
- ( -0.150040   0.302429    -0.086625   0.174607     0.589264   0.000000   )
-     freq (    8) =       2.717930 [THz] =      90.660373 [cm-1]
- (  0.237343  -0.014373     0.137030  -0.008298     0.504816  -0.080690   )
- ( -0.209889  -0.179005    -0.121179  -0.103348    -0.360966  -0.307851   )
- (  0.236637  -0.023269     0.136622  -0.013434     0.511224   0.000000   )
-     freq (    9) =       3.110169 [THz] =     103.744072 [cm-1]
- ( -0.177833  -0.256257    -0.102672  -0.147950    -0.071350   0.382647   )
- ( -0.045238   0.489403    -0.026118   0.282557     0.031275  -0.338342   )
- ( -0.219318  -0.221793    -0.126623  -0.128052     0.389242   0.000000   )
+     freq (    1) =       0.342160 [THz] =      11.413244 [cm-1]
+ (  0.093335  -0.303905     0.053887  -0.175461     0.359626   0.282015   )
+ ( -0.010846  -0.022288    -0.006262  -0.012868     0.244383   0.502206   )
+ ( -0.114089   0.296739    -0.065870   0.171322     0.457016   0.000000   )
+     freq (    2) =       0.615352 [THz] =      20.525938 [cm-1]
+ ( -0.124360   0.255492     0.215398  -0.442524    -0.000000  -0.000000   )
+ ( -0.152743   0.255316     0.264559  -0.442221    -0.000000  -0.000001   )
+ (  0.230390   0.166319    -0.399047  -0.288073    -0.000001   0.000000   )
+     freq (    3) =       0.999521 [THz] =      33.340418 [cm-1]
+ (  0.040247   0.412483     0.023237   0.238147     0.321720   0.074482   )
+ ( -0.385139   0.306162    -0.222360   0.176763    -0.026070   0.020724   )
+ ( -0.132244   0.392777    -0.076351   0.226770    -0.330229   0.000000   )
+     freq (    4) =       1.595757 [THz] =      53.228713 [cm-1]
+ ( -0.114367   0.252119     0.198089  -0.436682    -0.000000   0.000000   )
+ (  0.070551  -0.302879    -0.122198   0.524602     0.000000  -0.000000   )
+ (  0.276705   0.008815    -0.479267  -0.015268    -0.000000   0.000000   )
+     freq (    5) =       1.941982 [THz] =      64.777544 [cm-1]
+ (  0.155501  -0.526443     0.089778  -0.303942    -0.161394  -0.171963   )
+ ( -0.029035  -0.073364    -0.016763  -0.042357    -0.102071  -0.257907   )
+ ( -0.277443   0.473653    -0.160182   0.273464    -0.235838   0.000000   )
+     freq (    6) =       2.075446 [THz] =      69.229413 [cm-1]
+ ( -0.014710  -0.351024     0.025479   0.607992     0.000000  -0.000000   )
+ ( -0.055720   0.005158     0.096509  -0.008934    -0.000000   0.000000   )
+ (  0.347760  -0.049975    -0.602338   0.086560     0.000000   0.000000   )
+     freq (    7) =       2.443524 [THz] =      81.507185 [cm-1]
+ ( -0.061662   0.331789    -0.035601   0.191558    -0.471131  -0.354113   )
+ ( -0.009111   0.004550    -0.005260   0.002627     0.034008  -0.016982   )
+ ( -0.150057   0.302273    -0.086635   0.174517     0.589373   0.000000   )
+     freq (    8) =       2.718619 [THz] =      90.683354 [cm-1]
+ (  0.237825  -0.014047     0.137308  -0.008110     0.504944  -0.079853   )
+ ( -0.209444  -0.178925    -0.120922  -0.103302    -0.360481  -0.307953   )
+ (  0.237100  -0.023274     0.136890  -0.013437     0.511219   0.000000   )
+     freq (    9) =       3.110528 [THz] =     103.756035 [cm-1]
+ ( -0.177980  -0.256483    -0.102757  -0.148080    -0.071340   0.382651   )
+ ( -0.045207   0.489140    -0.026100   0.282405     0.031256  -0.338189   )
+ ( -0.219518  -0.221973    -0.126739  -0.128156     0.389244   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2750      0.1588      0.0000
  **************************************************************************
-     freq (    1) =       0.392255 [THz] =      13.084220 [cm-1]
- ( -0.117710   0.318561    -0.067960   0.183922    -0.309988  -0.305912   )
- (  0.009544   0.029046     0.005510   0.016770    -0.174319  -0.530520   )
- (  0.139979  -0.309423     0.080817  -0.178645    -0.435517   0.000000   )
-     freq (    2) =       0.653107 [THz] =      21.785303 [cm-1]
- ( -0.194118   0.207143     0.336222  -0.358782    -0.000000  -0.000000   )
- ( -0.221524   0.199368     0.383691  -0.345315    -0.000000  -0.000000   )
- (  0.204602   0.196794    -0.354380  -0.340859    -0.000000   0.000000   )
-     freq (    3) =       1.062907 [THz] =      35.454777 [cm-1]
- ( -0.053246  -0.389373    -0.030741  -0.224805    -0.356772  -0.087788   )
- (  0.405732  -0.269447     0.234250  -0.155566     0.035949  -0.023874   )
- (  0.144738  -0.365373     0.083564  -0.210948     0.367414   0.000000   )
-     freq (    4) =       1.590468 [THz] =      53.052309 [cm-1]
- (  0.069488   0.267969    -0.120357  -0.464136     0.000000   0.000000   )
- ( -0.133069  -0.281106     0.230482   0.486890     0.000000  -0.000000   )
- (  0.195318  -0.196181    -0.338301   0.339794     0.000000   0.000000   )
-     freq (    5) =       1.906943 [THz] =      63.608778 [cm-1]
- (  0.164827  -0.514313     0.095163  -0.296939    -0.147971  -0.176482   )
- ( -0.026037  -0.093956    -0.015032  -0.054245    -0.085879  -0.309900   )
- ( -0.288213   0.456749    -0.166400   0.263704    -0.230307   0.000000   )
-     freq (    6) =       2.067728 [THz] =      68.971988 [cm-1]
- (  0.011170  -0.351308    -0.019347   0.608483     0.000000  -0.000000   )
- ( -0.053996   0.000823     0.093523  -0.001425    -0.000000   0.000000   )
- (  0.343065  -0.076474    -0.594206   0.132457     0.000000   0.000000   )
-     freq (    7) =       2.437108 [THz] =      81.293182 [cm-1]
- ( -0.084697   0.365400    -0.048900   0.210964    -0.426889  -0.358745   )
- ( -0.011705   0.004371    -0.006758   0.002524     0.049134  -0.018350   )
- ( -0.170243   0.334228    -0.098290   0.192967     0.557613   0.000000   )
-     freq (    8) =       2.624482 [THz] =      87.543306 [cm-1]
- (  0.212422   0.009389     0.122642   0.005421     0.542563  -0.061481   )
- ( -0.161104  -0.168395    -0.093014  -0.097223    -0.317326  -0.331686   )
- (  0.210014  -0.033247     0.121252  -0.019195     0.546036   0.000000   )
-     freq (    9) =       3.105599 [THz] =     103.591632 [cm-1]
- ( -0.140426  -0.275682    -0.081075  -0.159165    -0.162299   0.351070   )
- ( -0.149446   0.491717    -0.086283   0.283893     0.088873  -0.292413   )
- ( -0.191309  -0.243148    -0.110452  -0.140382     0.386770   0.000000   )
+     freq (    1) =       0.395169 [THz] =      13.181434 [cm-1]
+ ( -0.117705   0.318339    -0.067957   0.183794    -0.310176  -0.305719   )
+ (  0.009496   0.028870     0.005482   0.016668    -0.174594  -0.530804   )
+ (  0.139635  -0.309349     0.080619  -0.178602    -0.435516   0.000000   )
+     freq (    2) =       0.656017 [THz] =      21.882355 [cm-1]
+ ( -0.214455   0.185250     0.371446  -0.320861    -0.000000  -0.000000   )
+ ( -0.242039   0.175502     0.419224  -0.303978    -0.000000  -0.000000   )
+ (  0.182425   0.216862    -0.315969  -0.375617    -0.000000   0.000000   )
+     freq (    3) =       1.064556 [THz] =      35.509772 [cm-1]
+ ( -0.053245  -0.389057    -0.030741  -0.224622    -0.356922  -0.087444   )
+ (  0.405961  -0.269893     0.234382  -0.155823     0.035892  -0.023862   )
+ (  0.144295  -0.365211     0.083309  -0.210855     0.367478   0.000000   )
+     freq (    4) =       1.591461 [THz] =      53.085410 [cm-1]
+ (  0.105057   0.256661    -0.181964  -0.444550     0.000000   0.000000   )
+ ( -0.168902  -0.260093     0.292546   0.450495     0.000000  -0.000000   )
+ (  0.167912  -0.220720    -0.290832   0.382298     0.000000   0.000000   )
+     freq (    5) =       1.908831 [THz] =      63.671748 [cm-1]
+ (  0.165796  -0.514150     0.095723  -0.296845    -0.147150  -0.176478   )
+ ( -0.025934  -0.094084    -0.014973  -0.054319    -0.085480  -0.310101   )
+ ( -0.288710   0.456602    -0.166687   0.263619    -0.229777   0.000000   )
+     freq (    6) =       2.069667 [THz] =      69.036670 [cm-1]
+ ( -0.005493  -0.351456     0.009513   0.608740     0.000000  -0.000000   )
+ ( -0.053718   0.003378     0.093043  -0.005851    -0.000000   0.000000   )
+ (  0.339038  -0.092761    -0.587231   0.160667     0.000000   0.000000   )
+     freq (    7) =       2.438433 [THz] =      81.337376 [cm-1]
+ ( -0.084802   0.365216    -0.048960   0.210857    -0.426531  -0.359400   )
+ ( -0.012119   0.004517    -0.006997   0.002608     0.048859  -0.018211   )
+ ( -0.170482   0.333931    -0.098428   0.192795     0.557761   0.000000   )
+     freq (    8) =       2.625217 [THz] =      87.567814 [cm-1]
+ (  0.212957   0.009857     0.122951   0.005691     0.542643  -0.060502   )
+ ( -0.160703  -0.168278    -0.092782  -0.097156    -0.316772  -0.331704   )
+ (  0.210553  -0.033393     0.121563  -0.019280     0.546005   0.000000   )
+     freq (    9) =       3.105951 [THz] =     103.603380 [cm-1]
+ ( -0.140610  -0.275908    -0.081181  -0.159295    -0.162237   0.351121   )
+ ( -0.149311   0.491449    -0.086205   0.283738     0.088798  -0.292273   )
+ ( -0.191486  -0.243371    -0.110554  -0.140510     0.386790   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3000      0.1732      0.0000
  **************************************************************************
-     freq (    1) =       0.446960 [THz] =      14.908992 [cm-1]
- ( -0.146664   0.326337    -0.084677   0.188411    -0.251961  -0.328444   )
- (  0.006461   0.037616     0.003730   0.021717    -0.094861  -0.552258   )
- (  0.169655  -0.314998     0.097950  -0.181864    -0.413956   0.000000   )
-     freq (    2) =       0.689757 [THz] =      23.007820 [cm-1]
- ( -0.282662  -0.003104     0.489585   0.005376    -0.000000  -0.000000   )
- ( -0.299064  -0.027310     0.517994   0.047302     0.000000  -0.000000   )
- (  0.040289   0.279793    -0.069781  -0.484617    -0.000000   0.000000   )
-     freq (    3) =       1.121939 [THz] =      37.423854 [cm-1]
- ( -0.068010  -0.362586    -0.039265  -0.209339    -0.389998  -0.102021   )
- (  0.422289  -0.230911     0.243808  -0.133316     0.049678  -0.027164   )
- (  0.157558  -0.333571     0.090966  -0.192587     0.403121   0.000000   )
-     freq (    4) =       1.589819 [THz] =      53.030657 [cm-1]
- (  0.038198   0.274752    -0.066161  -0.475884     0.000000   0.000000   )
- ( -0.093606  -0.295538     0.162131   0.511886     0.000000   0.000000   )
- (  0.195343  -0.196949    -0.338344   0.341125     0.000000   0.000000   )
-     freq (    5) =       1.869460 [THz] =      62.358484 [cm-1]
- (  0.180970  -0.499727     0.104483  -0.288518    -0.127211  -0.173154   )
- ( -0.018775  -0.116542    -0.010840  -0.067286    -0.058615  -0.363843   )
- ( -0.295581   0.441712    -0.170654   0.255023    -0.214860   0.000000   )
-     freq (    6) =       2.058574 [THz] =      68.666648 [cm-1]
- ( -0.092124   0.339574     0.159563  -0.588160    -0.000000   0.000000   )
- (  0.047816   0.010885    -0.082820  -0.018853     0.000000  -0.000000   )
- ( -0.348815   0.046108     0.604165  -0.079862    -0.000000   0.000000   )
-     freq (    7) =       2.433709 [THz] =      81.179787 [cm-1]
- ( -0.101657   0.407008    -0.058692   0.234986    -0.399988  -0.319558   )
- ( -0.007781   0.002333    -0.004493   0.001347     0.076576  -0.022958   )
- ( -0.174624   0.381440    -0.100819   0.220224     0.511964   0.000000   )
-     freq (    8) =       2.535807 [THz] =      84.585430 [cm-1]
- (  0.177485   0.028973     0.102471   0.016727     0.577383  -0.091453   )
- ( -0.129012  -0.151053    -0.074485  -0.087210    -0.273753  -0.320521   )
- (  0.170767  -0.056382     0.098592  -0.032552     0.584581   0.000000   )
-     freq (    9) =       3.101540 [THz] =     103.456243 [cm-1]
- ( -0.101518  -0.279844    -0.058611  -0.161568    -0.233081   0.316727   )
- ( -0.241674   0.470757    -0.139531   0.271791     0.130014  -0.253254   )
- ( -0.165220  -0.247630    -0.095390  -0.142969     0.393246   0.000000   )
+     freq (    1) =       0.449286 [THz] =      14.986575 [cm-1]
+ ( -0.146707   0.326127    -0.084702   0.188290    -0.252386  -0.328059   )
+ (  0.006420   0.037219     0.003706   0.021489    -0.095310  -0.552587   )
+ (  0.169027  -0.315138     0.097588  -0.181944    -0.413910   0.000000   )
+     freq (    2) =       0.692394 [THz] =      23.095781 [cm-1]
+ (  0.281195   0.023504    -0.487044  -0.040710     0.000000   0.000000   )
+ (  0.297232   0.049064    -0.514821  -0.084981    -0.000000   0.000000   )
+ ( -0.019839  -0.281477     0.034362   0.487533     0.000000   0.000000   )
+     freq (    3) =       1.123468 [THz] =      37.474865 [cm-1]
+ ( -0.067634  -0.362253    -0.039049  -0.209147    -0.390216  -0.101602   )
+ (  0.422588  -0.231387     0.243981  -0.133591     0.049508  -0.027108   )
+ (  0.156730  -0.333523     0.090488  -0.192559     0.403226   0.000000   )
+     freq (    4) =       1.590854 [THz] =      53.065187 [cm-1]
+ (  0.045274   0.274180    -0.078416  -0.474892     0.000000   0.000000   )
+ ( -0.100497  -0.292322     0.174066   0.506317     0.000000   0.000000   )
+ (  0.191047  -0.201805    -0.330903   0.349535     0.000000   0.000000   )
+     freq (    5) =       1.871551 [THz] =      62.428231 [cm-1]
+ (  0.182798  -0.499243     0.105539  -0.288238    -0.125838  -0.173400   )
+ ( -0.018421  -0.116515    -0.010636  -0.067270    -0.057566  -0.364100   )
+ ( -0.296692   0.441172    -0.171296   0.254711    -0.214250   0.000000   )
+     freq (    6) =       2.060614 [THz] =      68.734695 [cm-1]
+ (  0.061812  -0.346390    -0.107061   0.599966     0.000000  -0.000000   )
+ ( -0.048398  -0.006598     0.083828   0.011429    -0.000000   0.000000   )
+ (  0.343401  -0.076700    -0.594788   0.132848     0.000000   0.000000   )
+     freq (    7) =       2.435113 [THz] =      81.226618 [cm-1]
+ ( -0.101799   0.406844    -0.058774   0.234892    -0.399595  -0.320279   )
+ ( -0.008192   0.002449    -0.004729   0.001414     0.076437  -0.022850   )
+ ( -0.175012   0.381125    -0.101043   0.220042     0.512109   0.000000   )
+     freq (    8) =       2.536599 [THz] =      84.611822 [cm-1]
+ (  0.178003   0.029496     0.102770   0.017029     0.577503  -0.090598   )
+ ( -0.128704  -0.150917    -0.074307  -0.087132    -0.273225  -0.320382   )
+ (  0.171281  -0.056727     0.098889  -0.032751     0.584567   0.000000   )
+     freq (    9) =       3.101879 [THz] =     103.467545 [cm-1]
+ ( -0.101720  -0.280084    -0.058728  -0.161706    -0.232988   0.316837   )
+ ( -0.241448   0.470522    -0.139400   0.271656     0.129904  -0.253151   )
+ ( -0.165382  -0.247876    -0.095483  -0.143111     0.393280   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3250      0.1876      0.0000
  **************************************************************************
-     freq (    1) =       0.499956 [THz] =      16.676745 [cm-1]
- (  0.180714  -0.326013     0.104335  -0.188224     0.184682   0.346497   )
- ( -0.000428  -0.046392    -0.000247  -0.026784     0.005206   0.564141   )
- ( -0.202699   0.312819    -0.117028   0.180605     0.392642   0.000000   )
-     freq (    2) =       0.722245 [THz] =      24.091496 [cm-1]
- (  0.111526   0.258186    -0.193168  -0.447191    -0.000000   0.000000   )
- (  0.100148   0.285962    -0.173461  -0.495302    -0.000000   0.000000   )
- (  0.208216  -0.189061    -0.360642   0.327463     0.000000   0.000000   )
-     freq (    3) =       1.174011 [THz] =      39.160800 [cm-1]
- ( -0.085036  -0.331881    -0.049096  -0.191611    -0.421111  -0.114567   )
- (  0.434232  -0.192337     0.250704  -0.111046     0.066834  -0.029603   )
- (  0.169178  -0.297917     0.097675  -0.172003     0.436417   0.000000   )
-     freq (    4) =       1.590967 [THz] =      53.068950 [cm-1]
- ( -0.048184  -0.273814     0.083457   0.474259    -0.000000  -0.000000   )
- (  0.096469   0.293432    -0.167090  -0.508240    -0.000000  -0.000000   )
- ( -0.165695   0.223250     0.286993  -0.386681    -0.000000   0.000000   )
-     freq (    5) =       1.827557 [THz] =      60.960739 [cm-1]
- (  0.206407  -0.480471     0.119169  -0.277400    -0.099098  -0.163198   )
- ( -0.005142  -0.138021    -0.002969  -0.079686    -0.015460  -0.414971   )
- ( -0.303554   0.425806    -0.175258   0.245840    -0.190930   0.000000   )
-     freq (    6) =       2.048326 [THz] =      68.324791 [cm-1]
- ( -0.192226   0.295228     0.332944  -0.511350    -0.000000   0.000000   )
- (  0.036127   0.021780    -0.062573  -0.037724     0.000000   0.000000   )
- ( -0.352056  -0.012916     0.609779   0.022372    -0.000000   0.000000   )
-     freq (    7) =       2.427517 [THz] =      80.973241 [cm-1]
- (  0.064285   0.480474     0.037115   0.277402    -0.393904   0.094677   )
- (  0.034927  -0.027542     0.020165  -0.015901     0.161843  -0.127621   )
- (  0.049782   0.482192     0.028742   0.278394     0.405122   0.000000   )
-     freq (    8) =       2.460938 [THz] =      82.088043 [cm-1]
- (  0.003439   0.069685     0.001986   0.040233     0.536569  -0.372577   )
- ( -0.120488  -0.105155    -0.069564  -0.060711    -0.237629  -0.207389   )
- ( -0.036921  -0.059201    -0.021316  -0.034179     0.653239   0.000000   )
-     freq (    9) =       3.096220 [THz] =     103.278769 [cm-1]
- ( -0.064660  -0.271485    -0.037332  -0.156742    -0.291090   0.281773   )
- ( -0.321468   0.434981    -0.185600   0.251137     0.161657  -0.218739   )
- ( -0.142362  -0.240037    -0.082193  -0.138585     0.405130   0.000000   )
+     freq (    1) =       0.502337 [THz] =      16.756149 [cm-1]
+ (  0.180684  -0.325758     0.104318  -0.188077     0.185176   0.346196   )
+ ( -0.000458  -0.045974    -0.000264  -0.026543     0.005626   0.564646   )
+ ( -0.202028   0.312970    -0.116641   0.180693     0.392609   0.000000   )
+     freq (    2) =       0.724705 [THz] =      24.173551 [cm-1]
+ (  0.131674   0.247929    -0.228066  -0.429425    -0.000000   0.000001   )
+ (  0.123146   0.277888    -0.213295  -0.481316    -0.000000   0.000000   )
+ (  0.192068  -0.204735    -0.332673   0.354611     0.000000   0.000000   )
+     freq (    3) =       1.175463 [THz] =      39.209218 [cm-1]
+ ( -0.084318  -0.331576    -0.048681  -0.191436    -0.421257  -0.114392   )
+ (  0.434690  -0.192663     0.250968  -0.111234     0.066823  -0.029617   )
+ (  0.168264  -0.297892     0.097147  -0.171988     0.436512   0.000000   )
+     freq (    4) =       1.592055 [THz] =      53.105247 [cm-1]
+ ( -0.037785  -0.275954     0.065445   0.477965    -0.000000  -0.000000   )
+ (  0.084618   0.296114    -0.146563  -0.512885    -0.000000  -0.000000   )
+ ( -0.174909   0.216760     0.302951  -0.375439    -0.000000   0.000000   )
+     freq (    5) =       1.829639 [THz] =      61.030195 [cm-1]
+ (  0.209103  -0.479570     0.120726  -0.276880    -0.097260  -0.163535   )
+ ( -0.004500  -0.137765    -0.002598  -0.079538    -0.013553  -0.414946   )
+ ( -0.305296   0.424860    -0.176263   0.245293    -0.190271   0.000000   )
+     freq (    6) =       2.050433 [THz] =      68.395069 [cm-1]
+ ( -0.175945   0.305224     0.304746  -0.528664    -0.000000   0.000000   )
+ (  0.037080   0.019704    -0.064224  -0.034128     0.000000   0.000000   )
+ ( -0.352252   0.006082     0.610118  -0.010535    -0.000000   0.000000   )
+     freq (    7) =       2.428925 [THz] =      81.020208 [cm-1]
+ (  0.068069   0.479995     0.039300   0.277125    -0.391647   0.101425   )
+ (  0.035093  -0.028175     0.020261  -0.016267     0.162091  -0.130136   )
+ (  0.054440   0.481731     0.031431   0.278128     0.404566   0.000000   )
+     freq (    8) =       2.461871 [THz] =      82.119174 [cm-1]
+ (  0.001327   0.070968     0.000767   0.040973     0.534356  -0.376337   )
+ ( -0.120519  -0.104477    -0.069582  -0.060320    -0.236918  -0.205383   )
+ ( -0.039779  -0.058786    -0.022966  -0.033940     0.653580   0.000000   )
+     freq (    9) =       3.096539 [THz] =     103.289407 [cm-1]
+ ( -0.064852  -0.271749    -0.037442  -0.156895    -0.291001   0.281931   )
+ ( -0.321185   0.434795    -0.185436   0.251029     0.161540  -0.218679   )
+ ( -0.142512  -0.240299    -0.082279  -0.138737     0.405175   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3500      0.2021      0.0000
  **************************************************************************
-     freq (    1) =       0.549321 [THz] =      18.323375 [cm-1]
- (  0.219322  -0.315974     0.126626  -0.182428     0.108194   0.355805   )
- (  0.008977  -0.053398     0.005183  -0.030829    -0.094511   0.562175   )
- ( -0.238500   0.301761    -0.137698   0.174221     0.371892   0.000000   )
-     freq (    2) =       0.750707 [THz] =      25.040889 [cm-1]
- (  0.048298  -0.275717    -0.083656   0.477557     0.000000  -0.000000   )
- (  0.070048  -0.297300    -0.121327   0.514939     0.000000  -0.000000   )
- ( -0.263990   0.093070     0.457245  -0.161202    -0.000000   0.000000   )
-     freq (    3) =       1.217777 [THz] =      40.620672 [cm-1]
- (  0.104385   0.296649     0.060267   0.171270     0.449944   0.122437   )
- ( -0.442141   0.155605    -0.255270   0.089838    -0.086755   0.030532   )
- ( -0.178613   0.258832    -0.103122   0.149437    -0.466305   0.000000   )
-     freq (    4) =       1.591895 [THz] =      53.099889 [cm-1]
- (  0.211424   0.181374    -0.366196  -0.314149     0.000000  -0.000000   )
- ( -0.255580  -0.171714     0.442678   0.297418     0.000000   0.000000   )
- ( -0.042781  -0.275257     0.074098   0.476758     0.000000   0.000000   )
-     freq (    5) =       1.782113 [THz] =      59.444900 [cm-1]
- (  0.243713  -0.453390     0.140708  -0.261765    -0.064770  -0.147872   )
- (  0.016712  -0.154515     0.009649  -0.089209     0.049173  -0.454640   )
- ( -0.317517   0.405144    -0.183319   0.233910    -0.161436   0.000000   )
-     freq (    6) =       2.039412 [THz] =      68.027459 [cm-1]
- (  0.260531  -0.237760    -0.451252   0.411813     0.000000  -0.000000   )
- ( -0.023964  -0.024768     0.041507   0.042900    -0.000000  -0.000000   )
- (  0.349042   0.050755    -0.604558  -0.087910     0.000000   0.000000   )
-     freq (    7) =       2.378974 [THz] =      79.354043 [cm-1]
- (  0.316590   0.147600     0.182783   0.085217     0.453687   0.262181   )
- ( -0.024850  -0.117028    -0.014347  -0.067566    -0.067755  -0.319079   )
- (  0.347962   0.030610     0.200896   0.017673     0.523995   0.000000   )
-     freq (    8) =       2.442037 [THz] =      81.457579 [cm-1]
- ( -0.253070   0.297690    -0.146110   0.171871     0.043912  -0.538427   )
- ( -0.066210  -0.024533    -0.038227  -0.014164    -0.047668  -0.017663   )
- ( -0.317276   0.228035    -0.183179   0.131656     0.540215   0.000000   )
-     freq (    9) =       3.089209 [THz] =     103.044925 [cm-1]
- ( -0.031788  -0.252468    -0.018353  -0.145762    -0.340359   0.246343   )
- ( -0.389734   0.389027    -0.225013   0.224605     0.187201  -0.186862   )
- ( -0.122275  -0.223158    -0.070596  -0.128840     0.420153   0.000000   )
+     freq (    1) =       0.551996 [THz] =      18.412597 [cm-1]
+ ( -0.219178   0.315639    -0.126543   0.182234    -0.108558  -0.355716   )
+ ( -0.008896   0.053079    -0.005136   0.030645     0.094337  -0.562870   )
+ (  0.237918  -0.301766     0.137362  -0.174224    -0.371912   0.000000   )
+     freq (    2) =       0.753066 [THz] =      25.119579 [cm-1]
+ (  0.028639  -0.277905    -0.049605   0.481346     0.000000  -0.000000   )
+ (  0.049092  -0.302468    -0.085030   0.523890     0.000000  -0.000000   )
+ ( -0.256310   0.111159     0.443943  -0.192533    -0.000000   0.000000   )
+     freq (    3) =       1.219176 [THz] =      40.667327 [cm-1]
+ ( -0.103472  -0.296398    -0.059740  -0.171125    -0.449953  -0.122561   )
+ (  0.442737  -0.155752     0.255614  -0.089923     0.087080  -0.030635   )
+ (  0.177731  -0.258785     0.102613  -0.149409     0.466346   0.000000   )
+     freq (    4) =       1.593030 [THz] =      53.137770 [cm-1]
+ (  0.226054   0.163675    -0.391536  -0.283494     0.000000  -0.000000   )
+ ( -0.267839  -0.149943     0.463911   0.259709     0.000000   0.000000   )
+ ( -0.064793  -0.271462     0.112225   0.470186     0.000000   0.000000   )
+     freq (    5) =       1.784059 [THz] =      59.509796 [cm-1]
+ (  0.247218  -0.451889     0.142731  -0.260898    -0.062653  -0.148144   )
+ (  0.017641  -0.153928     0.010185  -0.088870     0.052018  -0.453897   )
+ ( -0.319903   0.403711    -0.184696   0.233083    -0.160848   0.000000   )
+     freq (    6) =       2.041548 [THz] =      68.098710 [cm-1]
+ (  0.258131  -0.240375    -0.447096   0.416343     0.000000  -0.000000   )
+ ( -0.024083  -0.024406     0.041713   0.042273    -0.000000  -0.000000   )
+ (  0.349521   0.047403    -0.605389  -0.082104     0.000000   0.000000   )
+     freq (    7) =       2.379995 [THz] =      79.388086 [cm-1]
+ (  0.315696   0.146875     0.182268   0.084798     0.456140   0.260063   )
+ ( -0.025177  -0.116890    -0.014536  -0.067487    -0.068635  -0.318647   )
+ (  0.347000   0.028768     0.200341   0.016609     0.525068   0.000000   )
+     freq (    8) =       2.443493 [THz] =      81.506157 [cm-1]
+ ( -0.253029   0.299018    -0.146086   0.172638     0.041223  -0.537764   )
+ ( -0.066105  -0.024311    -0.038166  -0.014036    -0.046427  -0.017074   )
+ ( -0.317483   0.229434    -0.183299   0.132464     0.539341   0.000000   )
+     freq (    9) =       3.089503 [THz] =     103.054738 [cm-1]
+ ( -0.031943  -0.252755    -0.018443  -0.145928    -0.340303   0.246520   )
+ ( -0.389428   0.388885    -0.224836   0.224523     0.187099  -0.186838   )
+ ( -0.122412  -0.223430    -0.070674  -0.128997     0.420212   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3750      0.2165      0.0000
  **************************************************************************
-     freq (    1) =       0.593292 [THz] =      19.790107 [cm-1]
- ( -0.261023   0.294657    -0.150702   0.170120    -0.024211  -0.351146   )
- ( -0.021187   0.056583    -0.012232   0.032667     0.202700  -0.541342   )
- (  0.276005  -0.280673     0.159351  -0.162046    -0.351979   0.000000   )
-     freq (    2) =       0.775221 [THz] =      25.858590 [cm-1]
- (  0.142118  -0.240136    -0.246157   0.415927     0.000000  -0.000000   )
- (  0.167595  -0.257267    -0.290283   0.445599     0.000000  -0.000000   )
- ( -0.275249   0.045835     0.476745  -0.079388    -0.000000   0.000000   )
-     freq (    3) =       1.251874 [THz] =      41.758021 [cm-1]
- ( -0.125159  -0.256406    -0.072261  -0.148036    -0.476297  -0.122709   )
- (  0.447153  -0.122130     0.258164  -0.070512     0.108263  -0.029570   )
- (  0.185171  -0.217073     0.106908  -0.125327     0.491850   0.000000   )
-     freq (    4) =       1.591126 [THz] =      53.074237 [cm-1]
- ( -0.204131   0.189894     0.353566  -0.328906     0.000000   0.000000   )
- (  0.204557  -0.229560    -0.354303   0.397609    -0.000000   0.000000   )
- (  0.275620  -0.041989    -0.477388   0.072726    -0.000000   0.000000   )
-     freq (    5) =       1.735678 [THz] =      57.895970 [cm-1]
- (  0.295232  -0.413122     0.170453  -0.238516    -0.026858  -0.128258   )
- (  0.047994  -0.161131     0.027709  -0.093029     0.139969  -0.469920   )
- ( -0.343842   0.373637    -0.198518   0.215719    -0.131041   0.000000   )
-     freq (    6) =       2.033683 [THz] =      67.836372 [cm-1]
- (  0.292602  -0.197547    -0.506802   0.342161     0.000000  -0.000000   )
- ( -0.015553  -0.021828     0.026938   0.037806    -0.000000  -0.000000   )
- (  0.349538   0.049637    -0.605418  -0.085973     0.000000   0.000000   )
-     freq (    7) =       2.322711 [THz] =      77.477305 [cm-1]
- (  0.287059   0.116619     0.165734   0.067330     0.549843   0.160661   )
- ( -0.024853  -0.097106    -0.014349  -0.056064    -0.067593  -0.264101   )
- (  0.308245  -0.031428     0.177966  -0.018145     0.572834   0.000000   )
-     freq (    8) =       2.445222 [THz] =      81.563840 [cm-1]
- ( -0.308170   0.332801    -0.177922   0.192143     0.034821  -0.471779   )
- ( -0.048309  -0.022128    -0.027891  -0.012776    -0.007010  -0.003211   )
- ( -0.354582   0.282838    -0.204718   0.163296     0.473062   0.000000   )
-     freq (    9) =       3.080951 [THz] =     102.769463 [cm-1]
- ( -0.004026  -0.224317    -0.002325  -0.129509    -0.382723   0.209951   )
- ( -0.447325   0.335544    -0.258263   0.193726     0.208210  -0.156181   )
- ( -0.104357  -0.198605    -0.060250  -0.114665     0.436527   0.000000   )
+     freq (    1) =       0.596232 [THz] =      19.888153 [cm-1]
+ ( -0.260758   0.294229    -0.150549   0.169873    -0.024301  -0.351236   )
+ ( -0.021108   0.056392    -0.012187   0.032558     0.202920  -0.542125   )
+ (  0.275529  -0.280445     0.159077  -0.161914    -0.352076   0.000000   )
+     freq (    2) =       0.777525 [THz] =      25.935454 [cm-1]
+ ( -0.131385   0.245536     0.227566  -0.425281    -0.000000   0.000000   )
+ ( -0.156944   0.265082     0.271835  -0.459136    -0.000000   0.000000   )
+ (  0.272498  -0.057400    -0.471981   0.099419     0.000000   0.000000   )
+     freq (    3) =       1.253227 [THz] =      41.803163 [cm-1]
+ ( -0.124189  -0.256208    -0.071701  -0.147922    -0.476175  -0.123010   )
+ (  0.447842  -0.122161     0.258561  -0.070529     0.108994  -0.029731   )
+ (  0.184324  -0.217002     0.106420  -0.125286     0.491807   0.000000   )
+     freq (    4) =       1.592291 [THz] =      53.113108 [cm-1]
+ ( -0.171386   0.220597     0.296849  -0.382085     0.000000   0.000000   )
+ (  0.164821  -0.258384    -0.285478   0.447534    -0.000000   0.000000   )
+ (  0.266010  -0.085291    -0.460743   0.147728    -0.000000   0.000000   )
+     freq (    5) =       1.737457 [THz] =      57.955328 [cm-1]
+ (  0.299358  -0.410740     0.172835  -0.237141    -0.024676  -0.128335   )
+ (  0.049119  -0.160081     0.028359  -0.092422     0.143586  -0.467954   )
+ ( -0.346827   0.371529    -0.200241   0.214502    -0.130686   0.000000   )
+     freq (    6) =       2.035821 [THz] =      67.907688 [cm-1]
+ ( -0.295008   0.193946     0.510969  -0.335924    -0.000000   0.000000   )
+ (  0.015197   0.021902    -0.026322  -0.037936     0.000000   0.000000   )
+ ( -0.348883  -0.054084     0.604284   0.093676    -0.000000   0.000000   )
+     freq (    7) =       2.323744 [THz] =      77.511745 [cm-1]
+ (  0.286585   0.116637     0.165460   0.067340     0.550499   0.159914   )
+ ( -0.024886  -0.096919    -0.014368  -0.055956    -0.067707  -0.263684   )
+ (  0.307745  -0.032062     0.177677  -0.018511     0.573255   0.000000   )
+     freq (    8) =       2.446780 [THz] =      81.615811 [cm-1]
+ ( -0.308008   0.333382    -0.177828   0.192478     0.033759  -0.471446   )
+ ( -0.048438  -0.022123    -0.027965  -0.012773    -0.006512  -0.002974   )
+ ( -0.354530   0.283409    -0.204688   0.163626     0.472653   0.000000   )
+     freq (    9) =       3.081218 [THz] =     102.778371 [cm-1]
+ ( -0.004130  -0.224611    -0.002384  -0.129679    -0.382722   0.210120   )
+ ( -0.447020   0.335434    -0.258087   0.193663     0.208133  -0.156178   )
+ ( -0.104475  -0.198877    -0.060319  -0.114821     0.436608   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4000      0.2309      0.0000
  **************************************************************************
-     freq (    1) =       0.630455 [THz] =      21.029706 [cm-1]
- ( -0.303463   0.260731    -0.175205   0.150533     0.063379  -0.327180   )
- ( -0.034684   0.054483    -0.020025   0.031455     0.315640  -0.495809   )
- (  0.313684  -0.248340     0.181105  -0.143379    -0.333263   0.000000   )
-     freq (    2) =       0.795794 [THz] =      26.544843 [cm-1]
- (  0.208540  -0.185065    -0.361202   0.320542     0.000001  -0.000000   )
- (  0.235640  -0.197478    -0.408141   0.342043     0.000000   0.000000   )
- ( -0.278582   0.011397     0.482519  -0.019739    -0.000000   0.000000   )
-     freq (    3) =       1.275666 [THz] =      42.551633 [cm-1]
- ( -0.145494  -0.211118    -0.084001  -0.121889    -0.499673  -0.113411   )
- (  0.450551  -0.092535     0.260125  -0.053425     0.129756  -0.026650   )
- (  0.188614  -0.173677     0.108897  -0.100273     0.512382   0.000000   )
-     freq (    4) =       1.588146 [THz] =      52.974863 [cm-1]
- ( -0.180716   0.212007     0.313009  -0.367207     0.000000   0.000000   )
- (  0.182133  -0.248228    -0.315465   0.429943    -0.000000   0.000000   )
- (  0.258461  -0.103937    -0.447668   0.180023    -0.000000   0.000000   )
-     freq (    5) =       1.691870 [THz] =      56.434718 [cm-1]
- ( -0.359961   0.351344    -0.207824   0.202849    -0.010654   0.104345   )
- ( -0.087535   0.152136    -0.050538   0.087836    -0.255375   0.443844   )
- (  0.386090  -0.322412     0.222909  -0.186145     0.104888   0.000000   )
-     freq (    6) =       2.031826 [THz] =      67.774419 [cm-1]
- ( -0.305287   0.177774     0.528772  -0.307913    -0.000000   0.000000   )
- (  0.010354   0.016906    -0.017934  -0.029282     0.000000   0.000000   )
- ( -0.352711  -0.019967     0.610913   0.034584    -0.000000   0.000000   )
-     freq (    7) =       2.277076 [THz] =      75.955094 [cm-1]
- (  0.280225   0.103406     0.161788   0.059701     0.583650   0.116253   )
- ( -0.016517  -0.075326    -0.009536  -0.043490    -0.045852  -0.209111   )
- (  0.295026  -0.046673     0.170334  -0.026946     0.595115   0.000000   )
-     freq (    8) =       2.451381 [THz] =      81.769284 [cm-1]
- ( -0.367198   0.321625    -0.212002   0.185690     0.098550  -0.413826   )
- ( -0.037099  -0.024740    -0.021419  -0.014283     0.003232   0.002155   )
- ( -0.397943   0.282699    -0.229752   0.163216     0.425398   0.000000   )
-     freq (    9) =       3.072370 [THz] =     102.483242 [cm-1]
- (  0.018140  -0.188519     0.010473  -0.108842    -0.418667   0.171969   )
- ( -0.494769   0.276124    -0.285655   0.159420     0.225328  -0.125752   )
- ( -0.088408  -0.167490    -0.051042  -0.096700     0.452609   0.000000   )
+     freq (    1) =       0.633504 [THz] =      21.131426 [cm-1]
+ ( -0.303073   0.260233    -0.174979   0.150245     0.063576  -0.327320   )
+ ( -0.034642   0.054386    -0.020001   0.031399     0.316271  -0.496525   )
+ (  0.313245  -0.247895     0.180852  -0.143122    -0.333437   0.000000   )
+     freq (    2) =       0.798063 [THz] =      26.620520 [cm-1]
+ (  0.204562  -0.188597    -0.354313   0.326660     0.000000  -0.000000   )
+ (  0.232678  -0.202562    -0.403011   0.350847     0.000000   0.000000   )
+ ( -0.277743   0.016544     0.481065  -0.028655    -0.000000   0.000000   )
+     freq (    3) =       1.276966 [THz] =      42.594993 [cm-1]
+ ( -0.144530  -0.210950    -0.083445  -0.121792    -0.499474  -0.113708   )
+ (  0.451300  -0.092535     0.260557  -0.053425     0.130857  -0.026831   )
+ (  0.187750  -0.173604     0.108398  -0.100230     0.512254   0.000000   )
+     freq (    4) =       1.589317 [THz] =      53.013919 [cm-1]
+ ( -0.170695   0.220880     0.295652  -0.382575     0.000000   0.000000   )
+ (  0.169634  -0.255685    -0.293815   0.442860    -0.000000   0.000000   )
+ (  0.253869  -0.116082    -0.439715   0.201060    -0.000000   0.000000   )
+     freq (    5) =       1.693523 [THz] =      56.489856 [cm-1]
+ ( -0.364176   0.347869    -0.210257   0.200842    -0.012680   0.104135   )
+ ( -0.088570   0.150535    -0.051136   0.086911    -0.259047   0.440279   )
+ (  0.389338  -0.319457     0.224785  -0.184438     0.104905   0.000000   )
+     freq (    6) =       2.033955 [THz] =      67.845434 [cm-1]
+ ( -0.309237   0.170816     0.535614  -0.295862    -0.000000   0.000000   )
+ (  0.009913   0.017047    -0.017170  -0.029527     0.000000   0.000000   )
+ ( -0.352161  -0.028074     0.609961   0.048627    -0.000000   0.000000   )
+     freq (    7) =       2.278168 [THz] =      75.991521 [cm-1]
+ (  0.279819   0.103380     0.161554   0.059687     0.584085   0.115739   )
+ ( -0.016522  -0.075172    -0.009539  -0.043401    -0.045893  -0.208803   )
+ (  0.294576  -0.047019     0.170074  -0.027146     0.595441   0.000000   )
+     freq (    8) =       2.452978 [THz] =      81.822524 [cm-1]
+ ( -0.367088   0.322117    -0.211938   0.185974     0.097653  -0.413646   )
+ ( -0.037249  -0.024787    -0.021506  -0.014311     0.003502   0.002330   )
+ ( -0.397843   0.283257    -0.229694   0.163538     0.425017   0.000000   )
+     freq (    9) =       3.072611 [THz] =     102.491274 [cm-1]
+ (  0.018089  -0.188794     0.010444  -0.109000    -0.418731   0.172107   )
+ ( -0.494476   0.276035    -0.285486   0.159369     0.225273  -0.125756   )
+ ( -0.088504  -0.167743    -0.051098  -0.096846     0.452721   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4250      0.2454      0.0000
  **************************************************************************
-     freq (    1) =       0.659814 [THz] =      22.009026 [cm-1]
- ( -0.343511   0.213318    -0.198326   0.123159     0.148157  -0.279538   )
- ( -0.047458   0.046699    -0.027400   0.026961     0.426418  -0.419597   )
- (  0.349347  -0.203620     0.201695  -0.117560    -0.316373   0.000000   )
-     freq (    2) =       0.812308 [THz] =      27.095681 [cm-1]
- (  0.255553  -0.112465    -0.442632   0.194795     0.000000   0.000000   )
- (  0.282709  -0.119010    -0.489667   0.206132     0.000000   0.000000   )
- ( -0.278103  -0.024795     0.481688   0.042947    -0.000000   0.000000   )
-     freq (    3) =       1.289857 [THz] =      43.024994 [cm-1]
- ( -0.163094  -0.161464    -0.094163  -0.093221    -0.519219  -0.094299   )
- (  0.453255  -0.066553     0.261687  -0.038424     0.149262  -0.021917   )
- (  0.189321  -0.129721     0.109305  -0.074895     0.527712   0.000000   )
-     freq (    4) =       1.583483 [THz] =      52.819304 [cm-1]
- ( -0.188119   0.204553     0.325832  -0.354295     0.000000   0.000000   )
- (  0.196581  -0.238527    -0.340488   0.413141    -0.000000   0.000000   )
- (  0.248452  -0.124506    -0.430332   0.215650    -0.000000   0.000000   )
-     freq (    5) =       1.654344 [THz] =      55.182983 [cm-1]
- ( -0.426152   0.263127    -0.246040   0.151917    -0.041983   0.075880   )
- ( -0.128158   0.123858    -0.073992   0.071509    -0.376185   0.363563   )
- (  0.436547  -0.245497     0.252041  -0.141738     0.086720   0.000000   )
-     freq (    6) =       2.033220 [THz] =      67.820908 [cm-1]
- ( -0.303551   0.181003     0.525765  -0.313506    -0.000000   0.000000   )
- (  0.007282   0.011705    -0.012613  -0.020273     0.000000   0.000000   )
- ( -0.351504   0.036746     0.608822  -0.063646    -0.000000   0.000000   )
-     freq (    7) =       2.242424 [THz] =      74.799199 [cm-1]
- (  0.279576   0.085186     0.161413   0.049182     0.604071   0.082584   )
- ( -0.009244  -0.054607    -0.005337  -0.031527    -0.026220  -0.154896   )
- (  0.288538  -0.046532     0.166588  -0.026865     0.609690   0.000000   )
-     freq (    8) =       2.458480 [THz] =      82.006079 [cm-1]
- ( -0.428808   0.281334    -0.247573   0.162428     0.176621  -0.342381   )
- ( -0.025267  -0.025394    -0.014588  -0.014661     0.004964   0.004989   )
- ( -0.446615   0.252111    -0.257853   0.145557     0.385253   0.000000   )
-     freq (    9) =       3.064521 [THz] =     102.221419 [cm-1]
- (  0.034740  -0.146619     0.020057  -0.084650    -0.447858   0.131889   )
- ( -0.532204   0.211838    -0.307268   0.122305     0.238736  -0.095027   )
- ( -0.074743  -0.130833    -0.043153  -0.075537     0.466874   0.000000   )
+     freq (    1) =       0.662813 [THz] =      22.109075 [cm-1]
+ ( -0.342986   0.212816    -0.198023   0.122869     0.148528  -0.279609   )
+ ( -0.047445   0.046643    -0.027393   0.026929     0.427351  -0.420124   )
+ (  0.348847  -0.203067     0.201407  -0.117240    -0.316610   0.000000   )
+     freq (    2) =       0.814545 [THz] =      27.170308 [cm-1]
+ ( -0.255535   0.111028     0.442599  -0.192306    -0.000000  -0.000000   )
+ ( -0.284274   0.118058     0.492377  -0.204483    -0.000000  -0.000000   )
+ (  0.277386   0.026115    -0.480447  -0.045234     0.000000   0.000000   )
+     freq (    3) =       1.291089 [THz] =      43.066097 [cm-1]
+ ( -0.162118  -0.161307    -0.093599  -0.093131    -0.518996  -0.094468   )
+ (  0.454048  -0.066578     0.262145  -0.038439     0.150627  -0.022087   )
+ (  0.188384  -0.129668     0.108763  -0.074864     0.527523   0.000000   )
+     freq (    4) =       1.584637 [THz] =      52.857799 [cm-1]
+ ( -0.190395   0.203250     0.329774  -0.352038     0.000000   0.000000   )
+ (  0.198186  -0.235798    -0.343269   0.408415    -0.000000   0.000000   )
+ (  0.250234  -0.122244    -0.433418   0.211732    -0.000000   0.000000   )
+     freq (    5) =       1.655933 [THz] =      55.235964 [cm-1]
+ ( -0.429505   0.259034    -0.247975   0.149554    -0.043638   0.075436   )
+ ( -0.128598   0.121932    -0.074246   0.070397    -0.378512   0.358892   )
+ (  0.439287  -0.242074     0.253623  -0.139762     0.087149   0.000000   )
+     freq (    6) =       2.035342 [THz] =      67.891689 [cm-1]
+ (  0.308652  -0.172162    -0.534601   0.298194     0.000000  -0.000000   )
+ ( -0.006906  -0.011852     0.011961   0.020529    -0.000000  -0.000000   )
+ (  0.352425  -0.026509    -0.610418   0.045914     0.000000   0.000000   )
+     freq (    7) =       2.243606 [THz] =      74.838636 [cm-1]
+ (  0.279110   0.085060     0.161145   0.049109     0.604478   0.082124   )
+ ( -0.009247  -0.054488    -0.005339  -0.031459    -0.026251  -0.154689   )
+ (  0.288021  -0.046711     0.166289  -0.026968     0.610031   0.000000   )
+     freq (    8) =       2.460080 [THz] =      82.059433 [cm-1]
+ ( -0.428779   0.281859    -0.247556   0.162731     0.175689  -0.342322   )
+ ( -0.025386  -0.025461    -0.014657  -0.014700     0.005105   0.005120   )
+ ( -0.446543   0.252775    -0.257812   0.145940     0.384774   0.000000   )
+     freq (    9) =       3.064740 [THz] =     102.228715 [cm-1]
+ (  0.034731  -0.146848     0.020052  -0.084783    -0.447986   0.131986   )
+ ( -0.531923   0.211765    -0.307106   0.122262     0.238697  -0.095028   )
+ ( -0.074816  -0.131047    -0.043195  -0.075660     0.467024   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4500      0.2598      0.0000
  **************************************************************************
-     freq (    1) =       0.680829 [THz] =      22.710015 [cm-1]
- (  0.377293  -0.152410     0.217831  -0.087994    -0.221114   0.206319   )
- (  0.057657  -0.033975     0.033289  -0.019615    -0.523754   0.308623   )
- ( -0.379833   0.145965    -0.219297   0.084273     0.302422   0.000000   )
-     freq (    2) =       0.824491 [THz] =      27.502044 [cm-1]
- ( -0.278983   0.023080     0.483212  -0.039976    -0.000000  -0.000000   )
- ( -0.304549   0.022841     0.527495  -0.039562     0.000000  -0.000000   )
- (  0.271441   0.068438    -0.470149  -0.118538     0.000000   0.000000   )
-     freq (    3) =       1.296604 [THz] =      43.250068 [cm-1]
- (  0.176139   0.108799     0.101694   0.062815     0.533927   0.067085   )
- ( -0.455534   0.043216    -0.263002   0.024951    -0.164705   0.015625   )
- ( -0.188328   0.085992    -0.108731   0.049647    -0.538125   0.000000   )
-     freq (    4) =       1.578439 [THz] =      52.651067 [cm-1]
- ( -0.183931   0.207120     0.318578  -0.358742     0.000000   0.000000   )
- (  0.197715  -0.239687    -0.342454   0.415151    -0.000000   0.000001   )
- (  0.228095  -0.157169    -0.395072   0.272224    -0.000000   0.000000   )
-     freq (    5) =       1.625936 [THz] =      54.235377 [cm-1]
- ( -0.473731   0.162129    -0.273509   0.093605    -0.061664   0.046143   )
- ( -0.157996   0.081911    -0.091218   0.047291    -0.467549   0.242394   )
- (  0.476429  -0.154019     0.275067  -0.088923     0.077017   0.000000   )
-     freq (    6) =       2.036278 [THz] =      67.922922 [cm-1]
- (  0.239103  -0.260370    -0.414139   0.450974     0.000000  -0.000000   )
- ( -0.006440  -0.005749     0.011154   0.009958    -0.000000  -0.000000   )
- (  0.302849  -0.182333    -0.524550   0.315810     0.000000   0.000000   )
-     freq (    7) =       2.218240 [THz] =      73.992526 [cm-1]
- (  0.280432   0.060623     0.161907   0.035001     0.617530   0.052727   )
- ( -0.004063  -0.035334    -0.002346  -0.020400    -0.011737  -0.102064   )
- (  0.284573  -0.036546     0.164298  -0.021100     0.619777   0.000000   )
-     freq (    8) =       2.465003 [THz] =      82.223650 [cm-1]
- ( -0.485965   0.211873    -0.280572   0.122325     0.250621  -0.249009   )
- ( -0.013195  -0.021610    -0.007618  -0.012476     0.003308   0.005418   )
- ( -0.494068   0.192220    -0.285250   0.110978     0.353294   0.000000   )
-     freq (    9) =       3.058312 [THz] =     102.014298 [cm-1]
- (  0.046117  -0.100198     0.026626  -0.057849    -0.469558   0.089561   )
- ( -0.559418   0.143626    -0.322980   0.082923     0.248412  -0.063778   )
- ( -0.064073  -0.089784    -0.036993  -0.051837     0.478023   0.000000   )
+     freq (    1) =       0.683687 [THz] =      22.805353 [cm-1]
+ (  0.376641  -0.151999     0.217454  -0.087757    -0.221506   0.206299   )
+ (  0.057644  -0.033931     0.033281  -0.019590    -0.524833   0.308930   )
+ ( -0.379212   0.145466    -0.218938   0.083985     0.302695   0.000000   )
+     freq (    2) =       0.826698 [THz] =      27.575686 [cm-1]
+ ( -0.278979   0.014123     0.483206  -0.024462    -0.000000  -0.000000   )
+ ( -0.306218   0.013123     0.530386  -0.022730     0.000000  -0.000000   )
+ (  0.268529   0.076950    -0.465105  -0.133281     0.000000   0.000000   )
+     freq (    3) =       1.297764 [THz] =      43.288747 [cm-1]
+ (  0.175106   0.108661     0.101098   0.062736     0.533705   0.067117   )
+ ( -0.456362   0.043269    -0.263480   0.024981    -0.166206   0.015759   )
+ ( -0.187296   0.085963    -0.108135   0.049631    -0.537908   0.000000   )
+     freq (    4) =       1.579565 [THz] =      52.688602 [cm-1]
+ ( -0.199352   0.193200     0.345287  -0.334632     0.000000   0.000000   )
+ (  0.214402  -0.223377    -0.371355   0.386900    -0.000000   0.000001   )
+ (  0.239818  -0.139839    -0.415376   0.242208    -0.000000   0.000000   )
+     freq (    5) =       1.627508 [THz] =      54.287811 [cm-1]
+ ( -0.475710   0.158765    -0.274652   0.091663    -0.062907   0.045720   )
+ ( -0.157564   0.080299    -0.090969   0.046360    -0.467672   0.238337   )
+ (  0.478154  -0.151247     0.276063  -0.087323     0.077766   0.000000   )
+     freq (    6) =       2.038399 [THz] =      67.993679 [cm-1]
+ (  0.244875  -0.254950    -0.424136   0.441586     0.000000  -0.000000   )
+ ( -0.006282  -0.005866     0.010880   0.010161    -0.000000  -0.000000   )
+ (  0.306872  -0.175479    -0.531517   0.303939     0.000000   0.000000   )
+     freq (    7) =       2.219529 [THz] =      74.035533 [cm-1]
+ (  0.279866   0.060458     0.161581   0.034906     0.617938   0.052351   )
+ ( -0.004065  -0.035251    -0.002347  -0.020352    -0.011756  -0.101939   )
+ (  0.283971  -0.036618     0.163951  -0.021141     0.620152   0.000000   )
+     freq (    8) =       2.466586 [THz] =      82.276437 [cm-1]
+ ( -0.486075   0.212387    -0.280636   0.122622     0.249699  -0.249056   )
+ ( -0.013264  -0.021676    -0.007658  -0.012515     0.003368   0.005504   )
+ ( -0.494137   0.192889    -0.285290   0.111365     0.352674   0.000000   )
+     freq (    9) =       3.058515 [THz] =     102.021069 [cm-1]
+ (  0.046134  -0.100361     0.026636  -0.057943    -0.469736   0.089617   )
+ ( -0.559144   0.143570    -0.322822   0.082890     0.248377  -0.063775   )
+ ( -0.064125  -0.089937    -0.037023  -0.051925     0.478208   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4750      0.2742      0.0000
  **************************************************************************
-     freq (    1) =       0.693371 [THz] =      23.128368 [cm-1]
- (  0.400349  -0.079770     0.231142  -0.046055    -0.271488   0.110169   )
- (  0.064089  -0.017826     0.037002  -0.010292    -0.592357   0.164760   )
- ( -0.400964   0.076622    -0.231497   0.044238     0.292990   0.000000   )
-     freq (    2) =       0.831996 [THz] =      27.752396 [cm-1]
- (  0.273694   0.061902    -0.474052  -0.107217     0.000000   0.000000   )
- (  0.296489   0.067924    -0.513534  -0.117648    -0.000000  -0.000000   )
- ( -0.260059  -0.105402     0.450435   0.182562    -0.000000   0.000000   )
-     freq (    3) =       1.298891 [THz] =      43.326332 [cm-1]
- (  0.183891   0.054633     0.106170   0.031542     0.543005   0.034692   )
- ( -0.457141   0.021336    -0.263930   0.012318    -0.174469   0.008143   )
- ( -0.187000   0.042797    -0.107965   0.024709    -0.544112   0.000000   )
-     freq (    4) =       1.574579 [THz] =      52.522305 [cm-1]
- ( -0.076437   0.265443     0.132393  -0.459759     0.000000   0.000000   )
- (  0.080828  -0.301434    -0.139999   0.522099    -0.000000   0.000001   )
- (  0.107739  -0.254352    -0.186609   0.440549    -0.000000   0.000000   )
-     freq (    5) =       1.608372 [THz] =      53.649505 [cm-1]
- ( -0.496064   0.072858    -0.286403   0.042065    -0.070161   0.020674   )
- ( -0.172456   0.038894    -0.099567   0.022455    -0.513654   0.115845   )
- (  0.496429  -0.070327     0.286614  -0.040603     0.073144   0.000000   )
-     freq (    6) =       2.039112 [THz] =      68.017450 [cm-1]
- ( -0.323873  -0.141766     0.560965   0.245546     0.000000   0.000000   )
- ( -0.001632   0.003807     0.002827  -0.006594    -0.000000   0.000000   )
- ( -0.300568  -0.186146     0.520599   0.322414     0.000000   0.000000   )
-     freq (    7) =       2.203991 [THz] =      73.517239 [cm-1]
- (  0.281190   0.031457     0.162345   0.018162     0.625395   0.025528   )
- ( -0.001008  -0.017311    -0.000582  -0.009994    -0.002946  -0.050616   )
- (  0.282239  -0.019963     0.162951  -0.011526     0.625916   0.000000   )
-     freq (    8) =       2.469576 [THz] =      82.376194 [cm-1]
- ( -0.528092   0.114860    -0.304894   0.066315     0.304844  -0.132347   )
- ( -0.003675  -0.012621    -0.002122  -0.007287     0.001015   0.003485   )
- ( -0.530152   0.104945    -0.306083   0.060590     0.332334   0.000000   )
-     freq (    9) =       3.054367 [THz] =     101.882719 [cm-1]
- (  0.052710  -0.050823     0.030432  -0.029343    -0.482970   0.045327   )
- ( -0.576004   0.072570    -0.332556   0.041898     0.254266  -0.032035   )
- ( -0.057229  -0.045676    -0.033041  -0.026371     0.485092   0.000000   )
+     freq (    1) =       0.696092 [THz] =      23.219135 [cm-1]
+ (  0.399605  -0.079540     0.230712  -0.045922    -0.271814   0.110122   )
+ (  0.064055  -0.017797     0.036983  -0.010275    -0.593468   0.164889   )
+ ( -0.400231   0.076329    -0.231073   0.044069     0.293274   0.000000   )
+     freq (    2) =       0.834182 [THz] =      27.825300 [cm-1]
+ (  0.268551   0.079270    -0.465144  -0.137299     0.000000   0.000000   )
+ (  0.292543   0.087246    -0.506699  -0.151114    -0.000000  -0.000000   )
+ ( -0.252165  -0.121723     0.436762   0.210830    -0.000000   0.000000   )
+     freq (    3) =       1.299993 [THz] =      43.363112 [cm-1]
+ (  0.182788   0.054548     0.105533   0.031494     0.542786   0.034668   )
+ ( -0.457990   0.021380    -0.264420   0.012344    -0.176011   0.008217   )
+ ( -0.185894   0.042787    -0.107326   0.024703    -0.543892   0.000000   )
+     freq (    4) =       1.575678 [THz] =      52.558976 [cm-1]
+ ( -0.158346   0.227094     0.274262  -0.393337     0.000000   0.000000   )
+ (  0.173177  -0.258302    -0.299952   0.447393    -0.000000   0.000001   )
+ (  0.184501  -0.206408    -0.319565   0.357508    -0.000000   0.000000   )
+     freq (    5) =       1.609948 [THz] =      53.702096 [cm-1]
+ ( -0.497149   0.071140    -0.287030   0.041073    -0.071181   0.020456   )
+ ( -0.171435   0.038059    -0.098977   0.021973    -0.512249   0.113720   )
+ (  0.497459  -0.068939     0.287209  -0.039802     0.074062   0.000000   )
+     freq (    6) =       2.041236 [THz] =      68.088303 [cm-1]
+ ( -0.331740  -0.122230     0.574590   0.211709     0.000000   0.000000   )
+ ( -0.001397   0.003882     0.002420  -0.006723    -0.000000   0.000000   )
+ ( -0.311115  -0.167926     0.538867   0.290856     0.000000   0.000000   )
+     freq (    7) =       2.205370 [THz] =      73.563236 [cm-1]
+ (  0.280538   0.031344     0.161969   0.018097     0.625805   0.025312   )
+ ( -0.001008  -0.017268    -0.000582  -0.009970    -0.002952  -0.050558   )
+ (  0.281576  -0.019981     0.162568  -0.011536     0.626317   0.000000   )
+     freq (    8) =       2.471138 [THz] =      82.428301 [cm-1]
+ ( -0.528368   0.115200    -0.305053   0.066511     0.304003  -0.132419   )
+ ( -0.003696  -0.012664    -0.002134  -0.007311     0.001029   0.003527   )
+ ( -0.530412   0.105386    -0.306234   0.060845     0.331591   0.000000   )
+     freq (    9) =       3.054561 [THz] =     101.889193 [cm-1]
+ (  0.052740  -0.050907     0.030450  -0.029391    -0.483180   0.045351   )
+ ( -0.575733   0.072539    -0.332400   0.041880     0.254229  -0.032031   )
+ ( -0.057267  -0.045756    -0.033063  -0.026417     0.485304   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.5000      0.2887      0.0000
  **************************************************************************
-     freq (    1) =       0.697528 [THz] =      23.267038 [cm-1]
- ( -0.408613  -0.000000    -0.235913   0.000000     0.289623  -0.000000   )
- ( -0.066265  -0.000000    -0.038259   0.000000     0.617368  -0.000000   )
- (  0.408613   0.000000     0.235913  -0.000000    -0.289623   0.000000   )
-     freq (    2) =       0.834534 [THz] =      27.837065 [cm-1]
- ( -0.280876  -0.000000     0.486491   0.000000    -0.000000   0.000000   )
- ( -0.303674  -0.000000     0.525978   0.000000     0.000000   0.000000   )
- (  0.280876   0.000000    -0.486491  -0.000000     0.000000   0.000000   )
-     freq (    3) =       1.299308 [THz] =      43.340264 [cm-1]
- ( -0.186425   0.000000    -0.107633  -0.000000    -0.546062   0.000000   )
- (  0.457726   0.000000     0.264268  -0.000000     0.177779   0.000000   )
- (  0.186425  -0.000000     0.107633   0.000000     0.546062   0.000000   )
-     freq (    4) =       1.573137 [THz] =      52.474188 [cm-1]
- ( -0.275926   0.000000     0.477916  -0.000000    -0.000000  -0.000000   )
- (  0.312619  -0.000000    -0.541472   0.000000    -0.000001   0.000000   )
- (  0.275926  -0.000000    -0.477916   0.000000     0.000000   0.000000   )
-     freq (    5) =       1.602446 [THz] =      53.451855 [cm-1]
- ( -0.501758  -0.000000    -0.289691   0.000000    -0.072211  -0.000000   )
- ( -0.176216   0.000000    -0.101737  -0.000000    -0.526121  -0.000000   )
- (  0.501758   0.000000     0.289691  -0.000000     0.072211   0.000000   )
-     freq (    6) =       2.040241 [THz] =      68.055117 [cm-1]
+     freq (    1) =       0.700194 [THz] =      23.355954 [cm-1]
+ ( -0.407835  -0.000000    -0.235464   0.000000     0.289909  -0.000000   )
+ ( -0.066219  -0.000000    -0.038232   0.000000     0.618477  -0.000000   )
+ (  0.407835   0.000000     0.235464  -0.000000    -0.289909   0.000000   )
+     freq (    2) =       0.836712 [THz] =      27.909693 [cm-1]
+ ( -0.280275  -0.000000     0.485450   0.000000    -0.000000   0.000000   )
+ ( -0.304782  -0.000000     0.527899   0.000000     0.000000   0.000000   )
+ (  0.280275   0.000000    -0.485450  -0.000000     0.000000   0.000000   )
+     freq (    3) =       1.300389 [THz] =      43.376323 [cm-1]
+ ( -0.185292   0.000000    -0.106978  -0.000000    -0.545844   0.000000   )
+ (  0.458582   0.000000     0.264762  -0.000000     0.179324  -0.000000   )
+ (  0.185292  -0.000000     0.106978   0.000000     0.545844   0.000000   )
+     freq (    4) =       1.574226 [THz] =      52.510517 [cm-1]
+ ( -0.276548   0.000000     0.478995  -0.000000    -0.000000  -0.000000   )
+ (  0.311516  -0.000000    -0.539563   0.000000    -0.000001   0.000000   )
+ (  0.276548  -0.000000    -0.478995   0.000000     0.000000   0.000000   )
+     freq (    5) =       1.604027 [THz] =      53.504584 [cm-1]
+ ( -0.502592  -0.000000    -0.290172   0.000000    -0.073176  -0.000000   )
+ ( -0.175020   0.000000    -0.101047  -0.000000    -0.524262   0.000000   )
+ (  0.502592   0.000000     0.290172  -0.000000     0.073176   0.000000   )
+     freq (    6) =       2.042367 [THz] =      68.126025 [cm-1]
  ( -0.353553   0.000000     0.612372  -0.000000     0.000000  -0.000000   )
  ( -0.000000  -0.000000     0.000000   0.000000    -0.000000   0.000000   )
  ( -0.353553   0.000000     0.612372  -0.000000     0.000000   0.000000   )
-     freq (    7) =       2.199289 [THz] =      73.360392 [cm-1]
- (  0.281454   0.000000     0.162497   0.000000     0.627996  -0.000000   )
+     freq (    7) =       2.200703 [THz] =      73.407562 [cm-1]
+ (  0.280768   0.000000     0.162101   0.000000     0.628405  -0.000000   )
  (  0.000000  -0.000000     0.000000   0.000000     0.000000   0.000000   )
- (  0.281454  -0.000000     0.162497  -0.000000     0.627996   0.000000   )
-     freq (    8) =       2.471218 [THz] =      82.430969 [cm-1]
- ( -0.543860  -0.000000    -0.313998  -0.000000     0.324995   0.000000   )
- ( -0.000000   0.000000     0.000000  -0.000000     0.000000  -0.000000   )
- ( -0.543860  -0.000000    -0.313998  -0.000000     0.324995   0.000000   )
-     freq (    9) =       3.053018 [THz] =     101.837718 [cm-1]
- (  0.054865   0.000000     0.031676   0.000000    -0.487511  -0.000000   )
- ( -0.581584   0.000000    -0.335778   0.000000     0.256226  -0.000000   )
- ( -0.054865   0.000000    -0.031676   0.000000     0.487511   0.000000   )
+ (  0.280768  -0.000000     0.162101  -0.000000     0.628405   0.000000   )
+     freq (    8) =       2.472772 [THz] =      82.482783 [cm-1]
+ ( -0.544214  -0.000000    -0.314202  -0.000000     0.324203   0.000000   )
+ (  0.000000   0.000000     0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.544214  -0.000000    -0.314202  -0.000000     0.324203   0.000000   )
+     freq (    9) =       3.053209 [THz] =     101.844098 [cm-1]
+ (  0.054898   0.000000     0.031695   0.000000    -0.487732  -0.000000   )
+ ( -0.581313   0.000000    -0.335621   0.000000     0.256188  -0.000000   )
+ ( -0.054898   0.000000    -0.031695   0.000000     0.487732   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4917      0.3031      0.0000
  **************************************************************************
-     freq (    1) =       0.696884 [THz] =      23.245560 [cm-1]
- ( -0.407339   0.035794    -0.236921  -0.012604     0.288267  -0.015107   )
- ( -0.066086   0.000000    -0.038155  -0.000000     0.616872   0.000000   )
- (  0.408654   0.014426     0.235937  -0.024987    -0.288663   0.000000   )
-     freq (    2) =       0.837245 [THz] =      27.927485 [cm-1]
- (  0.024045   0.279715    -0.020032  -0.485614    -0.019822   0.001039   )
- (  0.000000   0.303780    -0.000001  -0.526164    -0.000000  -0.000000   )
- (  0.009372  -0.280590     0.005412   0.485996    -0.019849   0.000000   )
-     freq (    3) =       1.298920 [THz] =      43.327312 [cm-1]
- (  0.186547  -0.001983     0.106762  -0.019095     0.545113  -0.028568   )
- ( -0.457793   0.000000    -0.264306  -0.000000    -0.177502  -0.000000   )
- ( -0.186395   0.007783    -0.107615  -0.013481    -0.545861   0.000000   )
-     freq (    4) =       1.577100 [THz] =      52.606390 [cm-1]
- ( -0.034134  -0.274475     0.013637   0.477787    -0.015161   0.000794   )
- ( -0.000000   0.312090     0.000001  -0.540557    -0.000000  -0.000001   )
- ( -0.019723   0.275886    -0.011386  -0.477846    -0.015181   0.000000   )
-     freq (    5) =       1.601736 [THz] =      53.428156 [cm-1]
- ( -0.499409   0.040932    -0.290116  -0.010361    -0.072693   0.003810   )
- ( -0.175393  -0.000000    -0.101262   0.000000    -0.526941  -0.000000   )
- (  0.500867   0.014740     0.289176  -0.025529     0.072792   0.000000   )
-     freq (    6) =       2.040573 [THz] =      68.066179 [cm-1]
- ( -0.046143  -0.351075     0.016023   0.611429     0.019788  -0.001037   )
- ( -0.013355  -0.000000    -0.007711  -0.000000    -0.002794  -0.000000   )
- (  0.027708  -0.353009     0.015995   0.611429    -0.019815   0.000000   )
-     freq (    7) =       2.199921 [THz] =      73.381468 [cm-1]
- (  0.280488  -0.018129     0.162353  -0.002570     0.627073  -0.032864   )
- ( -0.000000   0.012899    -0.000000  -0.022341    -0.000000  -0.000000   )
- (  0.281052   0.003424     0.162265  -0.005931     0.627933   0.000000   )
-     freq (    8) =       2.470517 [THz] =      82.407573 [cm-1]
- ( -0.542470   0.038623    -0.314426  -0.001177     0.324151  -0.016988   )
- ( -0.000000   0.001827     0.000000  -0.003165    -0.000000  -0.000000   )
- ( -0.543748  -0.010179    -0.313933   0.017631     0.324596   0.000000   )
-     freq (    9) =       3.050968 [THz] =     101.769328 [cm-1]
- (  0.054250  -0.005541     0.031647   0.003014    -0.487008   0.025523   )
- ( -0.581586  -0.000000    -0.335779  -0.000000     0.255705   0.000000   )
- ( -0.054466  -0.002694    -0.031446   0.004666     0.487676   0.000000   )
+     freq (    1) =       0.699584 [THz] =      23.335594 [cm-1]
+ (  0.406562  -0.035717     0.236468   0.012566    -0.288561   0.015123   )
+ (  0.066046  -0.000000     0.038132   0.000000    -0.617983  -0.000000   )
+ ( -0.407875  -0.014390    -0.235487   0.024924     0.288957   0.000000   )
+     freq (    2) =       0.839404 [THz] =      27.999488 [cm-1]
+ (  0.023975   0.279120    -0.020000  -0.484577    -0.019894   0.001043   )
+ (  0.000000   0.304881    -0.000001  -0.528070    -0.000000  -0.000000   )
+ (  0.009334  -0.279992     0.005390   0.484960    -0.019921   0.000000   )
+     freq (    3) =       1.299985 [THz] =      43.362816 [cm-1]
+ (  0.185428  -0.001838     0.106106  -0.019209     0.544889  -0.028556   )
+ ( -0.458643   0.000000    -0.264798  -0.000000    -0.179058  -0.000000   )
+ ( -0.185270   0.007869    -0.106966  -0.013629    -0.545636   0.000000   )
+     freq (    4) =       1.578191 [THz] =      52.642771 [cm-1]
+ ( -0.034156  -0.275094     0.013699   0.478858    -0.014966   0.000784   )
+ ( -0.000000   0.310998     0.000000  -0.538665    -0.000000  -0.000001   )
+ ( -0.019712   0.276505    -0.011380  -0.478918    -0.014987   0.000000   )
+     freq (    5) =       1.603298 [THz] =      53.480254 [cm-1]
+ ( -0.500237   0.041025    -0.290601  -0.010420    -0.073659   0.003860   )
+ ( -0.174191  -0.000000    -0.100568   0.000000    -0.525078  -0.000000   )
+ (  0.501699   0.014789     0.289657  -0.025614     0.073760   0.000000   )
+     freq (    6) =       2.042705 [THz] =      68.137312 [cm-1]
+ ( -0.046166  -0.351072     0.016009   0.611427     0.019777  -0.001036   )
+ ( -0.013488  -0.000000    -0.007788  -0.000000    -0.002882  -0.000000   )
+ (  0.027732  -0.353007     0.016008   0.611427    -0.019804   0.000000   )
+     freq (    7) =       2.201336 [THz] =      73.428666 [cm-1]
+ (  0.279798  -0.018038     0.161949  -0.002643     0.627488  -0.032885   )
+ ( -0.000000   0.012859    -0.000000  -0.022272    -0.000000  -0.000000   )
+ (  0.280359   0.003369     0.161865  -0.005836     0.628349   0.000000   )
+     freq (    8) =       2.472068 [THz] =      82.459302 [cm-1]
+ ( -0.542827   0.038663    -0.314634  -0.001203     0.323349  -0.016946   )
+ ( -0.000000   0.001806     0.000000  -0.003128    -0.000000  -0.000000   )
+ ( -0.544106  -0.010200    -0.314140   0.017668     0.323793   0.000000   )
+     freq (    9) =       3.051158 [THz] =     101.775668 [cm-1]
+ (  0.054287  -0.005500     0.031663   0.002940    -0.487229   0.025535   )
+ ( -0.581315  -0.000000    -0.335622  -0.000000     0.255666   0.000000   )
+ ( -0.054501  -0.002652    -0.031466   0.004593     0.487898   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4833      0.3175      0.0000
  **************************************************************************
-     freq (    1) =       0.695003 [THz] =      23.182804 [cm-1]
- (  0.403522  -0.071316     0.239913   0.024848    -0.284230   0.029874   )
- (  0.065545  -0.000000     0.037843   0.000000    -0.615411  -0.000000   )
- ( -0.408766  -0.028746    -0.236001   0.049790     0.285796   0.000000   )
-     freq (    2) =       0.845289 [THz] =      28.195795 [cm-1]
- (  0.047960   0.276236    -0.039838  -0.482999    -0.039608   0.004163   )
- ( -0.000000   0.304082     0.000000  -0.526686    -0.000000  -0.000000   )
- (  0.018823  -0.279736     0.010867   0.484517    -0.039826   0.000000   )
-     freq (    3) =       1.297780 [THz] =      43.289297 [cm-1]
- (  0.186914  -0.004004     0.104159  -0.038040     0.542273  -0.056995   )
- ( -0.457992   0.000000    -0.264421  -0.000000    -0.176663  -0.000000   )
- ( -0.186308   0.015556    -0.107565  -0.026944    -0.545260   0.000000   )
-     freq (    4) =       1.588776 [THz] =      52.995851 [cm-1]
- ( -0.068254  -0.270091     0.027155   0.477379    -0.030585   0.003214   )
- ( -0.000001   0.310497     0.000002  -0.537798    -0.000001  -0.000002   )
- ( -0.039648   0.275746    -0.022889  -0.477603    -0.030754   0.000000   )
-     freq (    5) =       1.599649 [THz] =      53.358557 [cm-1]
- ( -0.492479   0.081020    -0.291359  -0.020055    -0.074065   0.007784   )
- ( -0.172955  -0.000001    -0.099853   0.000001    -0.529377  -0.000001   )
- (  0.498250   0.029098     0.287666  -0.050398     0.074473   0.000000   )
-     freq (    6) =       2.041514 [THz] =      68.097587 [cm-1]
- ( -0.091389  -0.343731     0.032063   0.608627     0.039267  -0.004127   )
- ( -0.026495  -0.000000    -0.015297  -0.000000    -0.005419  -0.000000   )
- (  0.054960  -0.351401     0.031730   0.608645    -0.039483   0.000000   )
-     freq (    7) =       2.201840 [THz] =      73.445467 [cm-1]
- (  0.277562  -0.036222     0.161942  -0.004812     0.624292  -0.065616   )
- ( -0.000000   0.026004    -0.000000  -0.045041    -0.000000  -0.000000   )
- (  0.279827   0.007010     0.161558  -0.012142     0.627731   0.000000   )
-     freq (    8) =       2.468437 [THz] =      82.338211 [cm-1]
- ( -0.538294   0.077111    -0.315714  -0.002384     0.321624  -0.033804   )
- ( -0.000000   0.003692     0.000000  -0.006396    -0.000000  -0.000000   )
- ( -0.543406  -0.020422    -0.313735   0.035372     0.323396   0.000000   )
-     freq (    9) =       3.044846 [THz] =     101.565116 [cm-1]
- (  0.052424  -0.010897     0.031560   0.006014    -0.485497   0.051028   )
- ( -0.581589  -0.000000    -0.335780  -0.000000     0.254135   0.000000   )
- ( -0.053276  -0.005358    -0.030759   0.009280     0.488172   0.000000   )
+     freq (    1) =       0.697800 [THz] =      23.276113 [cm-1]
+ (  0.402750  -0.071165     0.239451   0.024775    -0.284548   0.029907   )
+ (  0.065521  -0.000000     0.037829   0.000000    -0.616528  -0.000000   )
+ ( -0.407983  -0.028676    -0.235549   0.049669     0.286115   0.000000   )
+     freq (    2) =       0.847393 [THz] =      28.265978 [cm-1]
+ (  0.047825   0.275657    -0.039773  -0.481977    -0.039749   0.004178   )
+ ( -0.000000   0.305160     0.000000  -0.528552    -0.000000  -0.000000   )
+ (  0.018749  -0.279146     0.010824   0.483494    -0.039968   0.000000   )
+     freq (    3) =       1.298797 [THz] =      43.323217 [cm-1]
+ (  0.185838  -0.003729     0.103500  -0.038251     0.542030  -0.056970   )
+ ( -0.458825   0.000000    -0.264903  -0.000000    -0.178246  -0.000000   )
+ ( -0.185210   0.015717    -0.106931  -0.027223    -0.545016   0.000000   )
+     freq (    4) =       1.589871 [THz] =      53.032401 [cm-1]
+ ( -0.068294  -0.270698     0.027280   0.478426    -0.030199   0.003174   )
+ ( -0.000001   0.309435     0.000002  -0.535959    -0.000001  -0.000002   )
+ ( -0.039624   0.276354    -0.022875  -0.478657    -0.030365   0.000000   )
+     freq (    5) =       1.601156 [THz] =      53.408828 [cm-1]
+ ( -0.493293   0.081197    -0.291851  -0.020162    -0.075032   0.007886   )
+ ( -0.171740  -0.000001    -0.099152   0.000001    -0.527504  -0.000001   )
+ (  0.499078   0.029190     0.288145  -0.050556     0.075445   0.000000   )
+     freq (    6) =       2.043665 [THz] =      68.169342 [cm-1]
+ ( -0.091432  -0.343722     0.032037   0.608621     0.039241  -0.004124   )
+ ( -0.026746  -0.000000    -0.015442  -0.000000    -0.005583  -0.000000   )
+ (  0.055003  -0.351396     0.031755   0.608636    -0.039457   0.000000   )
+     freq (    7) =       2.203257 [THz] =      73.492727 [cm-1]
+ (  0.276860  -0.036036     0.161511  -0.004960     0.624727  -0.065662   )
+ ( -0.000000   0.025924    -0.000000  -0.044901    -0.000000  -0.000000   )
+ (  0.279110   0.006899     0.161144  -0.011949     0.628168   0.000000   )
+     freq (    8) =       2.469981 [THz] =      82.389700 [cm-1]
+ ( -0.538657   0.077192    -0.315934  -0.002434     0.320790  -0.033716   )
+ ( -0.000000   0.003649     0.000000  -0.006320    -0.000000  -0.000000   )
+ ( -0.543775  -0.020464    -0.313949   0.035444     0.322557   0.000000   )
+     freq (    9) =       3.045032 [THz] =     101.571342 [cm-1]
+ (  0.052473  -0.010820     0.031569   0.005870    -0.485721   0.051051   )
+ ( -0.581316  -0.000000    -0.335623  -0.000000     0.254092   0.000000   )
+ ( -0.053316  -0.005276    -0.030782   0.009138     0.488397   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4750      0.3320      0.0000
  **************************************************************************
-     freq (    1) =       0.692030 [THz] =      23.083633 [cm-1]
- ( -0.397177   0.106302    -0.244795  -0.036391     0.277603  -0.043968   )
- ( -0.064635   0.000000    -0.037317  -0.000000     0.613057   0.000000   )
- (  0.408917   0.042861     0.236089  -0.074237    -0.281063   0.000000   )
-     freq (    2) =       0.858406 [THz] =      28.633338 [cm-1]
- ( -0.071621  -0.270444     0.059197   0.478694     0.059314  -0.009394   )
- (  0.000000  -0.304525    -0.000001   0.527453     0.000000   0.000001   )
- ( -0.028433   0.278319    -0.016415  -0.482061     0.060053   0.000000   )
-     freq (    3) =       1.295964 [THz] =      43.228709 [cm-1]
- (  0.187531  -0.006101     0.099850  -0.056693     0.537562  -0.085141   )
- ( -0.458314   0.000000    -0.264607  -0.000000    -0.175243  -0.000000   )
- ( -0.186177   0.023310    -0.107489  -0.040375    -0.544262   0.000000   )
-     freq (    4) =       1.596314 [THz] =      53.247298 [cm-1]
- ( -0.481300   0.119513    -0.293322  -0.028510    -0.076125   0.012057   )
- ( -0.168993   0.000001    -0.097569  -0.000001    -0.533360   0.000000   )
- (  0.494070   0.042751     0.285250  -0.074047     0.077074   0.000000   )
-     freq (    5) =       1.607542 [THz] =      53.621826 [cm-1]
- ( -0.102318  -0.262675     0.040441   0.476633    -0.046530   0.007370   )
- (  0.000002   0.307814    -0.000003  -0.533149     0.000001   0.000001   )
- ( -0.059967   0.275448    -0.034625  -0.477091    -0.047111   0.000000   )
-     freq (    6) =       2.042916 [THz] =      68.144347 [cm-1]
- ( -0.134927  -0.331779     0.048110   0.604053     0.058147  -0.009209   )
- ( -0.039235  -0.000000    -0.022652  -0.000000    -0.007730  -0.000000   )
- (  0.081365  -0.348802     0.046975   0.604143    -0.058872   0.000000   )
-     freq (    7) =       2.205115 [THz] =      73.554729 [cm-1]
- (  0.272593  -0.054231     0.161327  -0.006401     0.619620  -0.098138   )
- ( -0.000000   0.039524    -0.000000  -0.068458    -0.000000  -0.000000   )
- (  0.277721   0.010921     0.160342  -0.018915     0.627344   0.000000   )
-     freq (    8) =       2.465054 [THz] =      82.225351 [cm-1]
- ( -0.531311   0.115324    -0.317876  -0.003646     0.317426  -0.050275   )
- ( -0.000000   0.005633     0.000000  -0.009757    -0.000000  -0.000000   )
- ( -0.542811  -0.030789    -0.313392   0.053327     0.321383   0.000000   )
-     freq (    9) =       3.034738 [THz] =     101.227950 [cm-1]
- (  0.049437  -0.015889     0.031418   0.008982    -0.482982   0.076497   )
- ( -0.581577  -0.000000    -0.335774  -0.000000     0.251494   0.000000   )
- ( -0.051314  -0.007959    -0.029626   0.013786     0.489003   0.000000   )
+     freq (    1) =       0.694983 [THz] =      23.182125 [cm-1]
+ ( -0.396416   0.106080    -0.244319  -0.036291     0.277953  -0.044023   )
+ ( -0.064634   0.000000    -0.037317  -0.000000     0.614185   0.000000   )
+ (  0.408130   0.042761     0.235634  -0.074064    -0.281418   0.000000   )
+     freq (    2) =       0.860424 [THz] =      28.700660 [cm-1]
+ ( -0.071424  -0.269890     0.059101   0.477695     0.059516  -0.009426   )
+ (  0.000000  -0.305566    -0.000001   0.529256     0.000000   0.000001   )
+ ( -0.028326   0.277740    -0.016353  -0.481060     0.060258   0.000000   )
+     freq (    3) =       1.296910 [THz] =      43.260255 [cm-1]
+ (  0.186522  -0.005720     0.099188  -0.056971     0.537294  -0.085099   )
+ ( -0.459120   0.000000    -0.265073  -0.000000    -0.176858  -0.000000   )
+ ( -0.185121   0.023529    -0.106879  -0.040753    -0.543991   0.000000   )
+     freq (    4) =       1.597736 [THz] =      53.294733 [cm-1]
+ ( -0.482095   0.119761    -0.293825  -0.028642    -0.077084   0.012209   )
+ ( -0.167766   0.000001    -0.096861  -0.000001    -0.531476   0.000000   )
+ (  0.494895   0.042871     0.285726  -0.074256     0.078045   0.000000   )
+     freq (    5) =       1.608647 [THz] =      53.658697 [cm-1]
+ ( -0.102371  -0.263266     0.040624   0.477642    -0.045957   0.007279   )
+ (  0.000002   0.306801    -0.000003  -0.531395     0.000001   0.000001   )
+ ( -0.059926   0.276040    -0.034602  -0.478116    -0.046530   0.000000   )
+     freq (    6) =       2.045093 [THz] =      68.216974 [cm-1]
+ ( -0.134982  -0.331761     0.048075   0.604043     0.058097  -0.009202   )
+ ( -0.039576  -0.000000    -0.022849  -0.000000    -0.007950  -0.000000   )
+ (  0.081422  -0.348792     0.047008   0.604127    -0.058821   0.000000   )
+     freq (    7) =       2.206533 [THz] =      73.602023 [cm-1]
+ (  0.271873  -0.053945     0.160850  -0.006624     0.620087  -0.098212   )
+ ( -0.000000   0.039400    -0.000000  -0.068243    -0.000000  -0.000000   )
+ (  0.276965   0.010750     0.159906  -0.018620     0.627817   0.000000   )
+     freq (    8) =       2.466587 [THz] =      82.276492 [cm-1]
+ ( -0.531685   0.115447    -0.318114  -0.003718     0.316540  -0.050135   )
+ ( -0.000000   0.005564     0.000000  -0.009638    -0.000000  -0.000000   )
+ ( -0.543199  -0.030852    -0.313616   0.053436     0.320486   0.000000   )
+     freq (    9) =       3.034919 [THz] =     101.234012 [cm-1]
+ (  0.049504  -0.015783     0.031415   0.008781    -0.483209   0.076533   )
+ ( -0.581303  -0.000000    -0.335615  -0.000000     0.251446   0.000000   )
+ ( -0.051363  -0.007845    -0.029655   0.013587     0.489232   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4667      0.3464      0.0000
  **************************************************************************
-     freq (    1) =       0.688190 [THz] =      22.955558 [cm-1]
- ( -0.388332   0.140492    -0.251421  -0.046930     0.268531  -0.057078   )
- ( -0.063346   0.000000    -0.036573  -0.000000     0.609923   0.000000   )
- (  0.409056   0.056683     0.236169  -0.098178    -0.274531   0.000000   )
-     freq (    2) =       0.876180 [THz] =      29.226213 [cm-1]
- ( -0.094901  -0.262341     0.077892   0.472769     0.078878  -0.016766   )
- (  0.000001  -0.305033    -0.000001   0.528333     0.000000   0.000001   )
- ( -0.038284   0.276339    -0.022102  -0.478633     0.080640   0.000000   )
-     freq (    3) =       1.293583 [THz] =      43.149279 [cm-1]
- (  0.188411  -0.008312     0.093874  -0.074923     0.531006  -0.112869   )
- ( -0.458746   0.000000    -0.264857  -0.000000    -0.173213  -0.000000   )
- ( -0.186022   0.031043    -0.107400  -0.053768    -0.542869   0.000000   )
-     freq (    4) =       1.591918 [THz] =      53.100663 [cm-1]
- ( -0.466348   0.155827    -0.295877  -0.035321    -0.078574   0.016702   )
- ( -0.163641   0.000000    -0.094478  -0.000001    -0.538779  -0.000001   )
- (  0.488556   0.055464     0.282068  -0.096066     0.080330   0.000000   )
-     freq (    5) =       1.632423 [THz] =      54.451760 [cm-1]
- ( -0.136229  -0.252094     0.053347   0.475455    -0.063225   0.013439   )
- (  0.000001   0.303981    -0.000001  -0.526511     0.000000  -0.000000   )
- ( -0.080839   0.274909    -0.046674  -0.476156    -0.064638   0.000000   )
-     freq (    6) =       2.044557 [THz] =      68.199069 [cm-1]
- ( -0.176102  -0.315595     0.064129   0.597829     0.076169  -0.016190   )
- ( -0.051453  -0.000000    -0.029706  -0.000000    -0.009627  -0.000000   )
- (  0.106638  -0.345312     0.061567   0.598099    -0.077871   0.000000   )
-     freq (    7) =       2.209865 [THz] =      73.713159 [cm-1]
- (  0.265453  -0.072085     0.160614  -0.007015     0.612990  -0.130295   )
- ( -0.000000   0.053660    -0.000000  -0.092942    -0.000000  -0.000000   )
- (  0.274640   0.015318     0.158563  -0.026532     0.626684   0.000000   )
-     freq (    8) =       2.460484 [THz] =      82.072921 [cm-1]
- ( -0.521486   0.153104    -0.320928  -0.004980     0.311588  -0.066230   )
- ( -0.000000   0.007690     0.000000  -0.013319    -0.000000  -0.000000   )
- ( -0.541923  -0.041336    -0.312879   0.071596     0.318549   0.000000   )
-     freq (    9) =       3.020783 [THz] =     100.762485 [cm-1]
- (  0.045372  -0.020347     0.031222   0.011902    -0.479465   0.101913   )
- ( -0.581526  -0.000000    -0.335744  -0.000000     0.247748   0.000000   )
- ( -0.048611  -0.010469    -0.028066   0.018134     0.490177   0.000000   )
+     freq (    1) =       0.691344 [THz] =      23.060742 [cm-1]
+ ( -0.387586   0.140205    -0.250930  -0.046812     0.268914  -0.057159   )
+ ( -0.063370   0.000000    -0.036587  -0.000000     0.611069   0.000000   )
+ (  0.408267   0.056557     0.235714  -0.097960    -0.274922   0.000000   )
+     freq (    2) =       0.878088 [THz] =      29.289862 [cm-1]
+ ( -0.094650  -0.261819     0.077767   0.471800     0.079133  -0.016820   )
+ (  0.000001  -0.306026    -0.000001   0.530053     0.000000   0.000001   )
+ ( -0.038148   0.275777    -0.022023  -0.477659     0.080901   0.000000   )
+     freq (    3) =       1.294445 [THz] =      43.178022 [cm-1]
+ (  0.187483  -0.007858     0.093218  -0.075228     0.530715  -0.112807   )
+ ( -0.459516   0.000000    -0.265301  -0.000000    -0.174849  -0.000000   )
+ ( -0.185020   0.031294    -0.106821  -0.054203    -0.542571   0.000000   )
+     freq (    4) =       1.593233 [THz] =      53.144543 [cm-1]
+ ( -0.467123   0.156130    -0.296389  -0.035452    -0.079510   0.016900   )
+ ( -0.162412   0.000000    -0.093769  -0.000001    -0.536888  -0.000000   )
+ (  0.489376   0.055599     0.282541  -0.096300     0.081286   0.000000   )
+     freq (    5) =       1.633544 [THz] =      54.489162 [cm-1]
+ ( -0.136289  -0.252666     0.053588   0.476417    -0.062473   0.013279   )
+ (  0.000001   0.303035    -0.000001  -0.524872     0.000000  -0.000000   )
+ ( -0.080778   0.275481    -0.046639  -0.477148    -0.063869   0.000000   )
+     freq (    6) =       2.046761 [THz] =      68.272607 [cm-1]
+ ( -0.176160  -0.315570     0.064089   0.597816     0.076086  -0.016172   )
+ ( -0.051845  -0.000000    -0.029932  -0.000000    -0.009876  -0.000000   )
+ (  0.106701  -0.345300     0.061603   0.598077    -0.077786   0.000000   )
+     freq (    7) =       2.211280 [THz] =      73.760359 [cm-1]
+ (  0.264709  -0.071686     0.160072  -0.007315     0.613503  -0.130404   )
+ ( -0.000000   0.053490    -0.000000  -0.092647    -0.000000   0.000000   )
+ (  0.273829   0.015084     0.158095  -0.026125     0.627209   0.000000   )
+     freq (    8) =       2.462006 [THz] =      82.123675 [cm-1]
+ ( -0.521873   0.153273    -0.321191  -0.005072     0.310630  -0.066026   )
+ ( -0.000000   0.007591     0.000000  -0.013149    -0.000000  -0.000000   )
+ ( -0.542336  -0.041420    -0.313118   0.071741     0.317570   0.000000   )
+     freq (    9) =       3.020960 [THz] =     100.768369 [cm-1]
+ (  0.045460  -0.020223     0.031206   0.011658    -0.479696   0.101963   )
+ ( -0.581249  -0.000000    -0.335584  -0.000000     0.247695   0.000000   )
+ ( -0.048671  -0.010330    -0.028100   0.017892     0.490413   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4583      0.3608      0.0000
  **************************************************************************
-     freq (    1) =       0.683765 [THz] =      22.807958 [cm-1]
- ( -0.377023   0.173638    -0.259599  -0.056213     0.257211  -0.068919   )
- ( -0.061672   0.000000    -0.035607  -0.000000     0.606150   0.000000   )
- (  0.409117   0.070140     0.236204  -0.121486    -0.266284   0.000000   )
-     freq (    2) =       0.898060 [THz] =      29.956055 [cm-1]
- ( -0.117669  -0.251921     0.095712   0.465304     0.098220  -0.026317   )
- (  0.000001  -0.305517    -0.000002   0.529172     0.000000   0.000001   )
- ( -0.048459   0.273792    -0.027976  -0.474221     0.101684   0.000000   )
-     freq (    3) =       1.290783 [THz] =      43.055884 [cm-1]
- (  0.189569  -0.010674     0.086284  -0.092611     0.522639  -0.140041   )
- ( -0.459275  -0.000000    -0.265162  -0.000000    -0.170545  -0.000000   )
- ( -0.185872   0.038754    -0.107313  -0.067123    -0.541076   0.000000   )
-     freq (    4) =       1.586684 [THz] =      52.926067 [cm-1]
- ( -0.448171   0.189568    -0.298867  -0.040265    -0.081070   0.021722   )
- ( -0.157040  -0.000000    -0.090667  -0.000000    -0.545489  -0.000001   )
- (  0.481963   0.067115     0.278262  -0.116245     0.083929   0.000000   )
-     freq (    5) =       1.662174 [THz] =      55.444151 [cm-1]
- ( -0.169809  -0.238182     0.065746   0.473736    -0.080837   0.021660   )
- (  0.000001   0.298900    -0.000001  -0.517710     0.000000  -0.000000   )
- ( -0.102376   0.274016    -0.059108  -0.474610    -0.083688   0.000000   )
-     freq (    6) =       2.046181 [THz] =      68.253235 [cm-1]
- ( -0.214436  -0.295617     0.080042   0.590096     0.093114  -0.024950   )
- ( -0.063090  -0.000000    -0.036425  -0.000000    -0.011058  -0.000000   )
- (  0.130619  -0.341044     0.075412   0.590706    -0.096398   0.000000   )
-     freq (    7) =       2.216254 [THz] =      73.926262 [cm-1]
- (  0.255971  -0.089667     0.159955  -0.006349     0.604303  -0.161922   )
- ( -0.000000   0.068601    -0.000000  -0.118821    -0.000000   0.000000   )
- (  0.270456   0.020361     0.156148  -0.035266     0.625620   0.000000   )
-     freq (    8) =       2.454889 [THz] =      81.886270 [cm-1]
- ( -0.508773   0.190276    -0.324889  -0.006392     0.304159  -0.081499   )
- ( -0.000000   0.009904     0.000000  -0.017155    -0.000000  -0.000000   )
- ( -0.540684  -0.052113    -0.312164   0.090262     0.314889   0.000000   )
-     freq (    9) =       3.003177 [THz] =     100.175189 [cm-1]
- (  0.040342  -0.024120     0.030976   0.014754    -0.474950   0.127262   )
- ( -0.581401  -0.000000    -0.335672  -0.000000     0.242853   0.000000   )
- ( -0.045210  -0.012857    -0.026102   0.022269     0.491704   0.000000   )
+     freq (    1) =       0.687148 [THz] =      22.920805 [cm-1]
+ ( -0.376302   0.173293    -0.259095  -0.056087     0.257617  -0.069028   )
+ ( -0.061717   0.000000    -0.035633  -0.000000     0.607322   0.000000   )
+ (  0.408331   0.069995     0.235751  -0.121234    -0.266704   0.000000   )
+     freq (    2) =       0.899842 [THz] =      30.015493 [cm-1]
+ ( -0.117372  -0.251438     0.095559   0.464370     0.098516  -0.026397   )
+ (  0.000001  -0.306456    -0.000002   0.530796     0.000000   0.000001   )
+ ( -0.048297   0.273248    -0.027882  -0.473279     0.101991   0.000000   )
+     freq (    3) =       1.291561 [THz] =      43.081843 [cm-1]
+ (  0.188729  -0.010184     0.085646  -0.092899     0.522336  -0.139959   )
+ ( -0.460001   0.000000    -0.265582  -0.000000    -0.172172  -0.000000   )
+ ( -0.184934   0.039010    -0.106772  -0.067567    -0.540762   0.000000   )
+     freq (    4) =       1.587882 [THz] =      52.966026 [cm-1]
+ ( -0.448925   0.189911    -0.299384  -0.040371    -0.081956   0.021960   )
+ ( -0.155833  -0.000000    -0.089970  -0.000000    -0.543601  -0.000001   )
+ (  0.482781   0.067251     0.278734  -0.116482     0.084847   0.000000   )
+     freq (    5) =       1.663319 [THz] =      55.482361 [cm-1]
+ ( -0.169869  -0.238738     0.066041   0.474647    -0.079917   0.021414   )
+ (  0.000001   0.298037    -0.000001  -0.516215     0.000000  -0.000000   )
+ ( -0.102290   0.274569    -0.059058  -0.475566    -0.082736   0.000000   )
+     freq (    6) =       2.048406 [THz] =      68.327484 [cm-1]
+ ( -0.214492  -0.295590     0.080003   0.590085     0.092987  -0.024916   )
+ ( -0.063491  -0.000000    -0.036656  -0.000000    -0.011307  -0.000000   )
+ (  0.130680  -0.341032     0.075447   0.590685    -0.096267   0.000000   )
+     freq (    7) =       2.217658 [THz] =      73.973116 [cm-1]
+ (  0.255200  -0.089144     0.159327  -0.006728     0.604876  -0.162076   )
+ ( -0.000000   0.068381    -0.000000  -0.118440    -0.000000   0.000000   )
+ (  0.269576   0.020056     0.155640  -0.034738     0.626214   0.000000   )
+     freq (    8) =       2.456400 [THz] =      81.936680 [cm-1]
+ ( -0.509177   0.190493    -0.325185  -0.006502     0.303112  -0.081218   )
+ ( -0.000000   0.009771     0.000000  -0.016923    -0.000000  -0.000000   )
+ ( -0.541130  -0.052218    -0.312422   0.090444     0.313804   0.000000   )
+     freq (    9) =       3.003348 [THz] =     100.180922 [cm-1]
+ (  0.040451  -0.023990     0.030947   0.014487    -0.475185   0.127325   )
+ ( -0.581121  -0.000000    -0.335510  -0.000000     0.242793   0.000000   )
+ ( -0.045281  -0.012703    -0.026143   0.022003     0.491947   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4500      0.3753      0.0000
  **************************************************************************
-     freq (    1) =       0.679062 [THz] =      22.651081 [cm-1]
- (  0.363300  -0.205502     0.269112   0.064044    -0.243875   0.079240   )
- (  0.059614  -0.000000     0.034419   0.000000    -0.601890  -0.000000   )
- ( -0.409023  -0.083178    -0.236150   0.144069     0.256425   0.000000   )
-     freq (    2) =       0.923386 [THz] =      30.800857 [cm-1]
- ( -0.139778  -0.239169     0.112450   0.456379     0.117230  -0.038090   )
- (  0.000001  -0.305892    -0.000002   0.529820     0.000000   0.000000   )
- ( -0.059031   0.270657    -0.034080  -0.468791     0.123263   0.000000   )
-     freq (    3) =       1.287726 [THz] =      42.953920 [cm-1]
- ( -0.191028   0.013232    -0.077143   0.109654    -0.512497   0.166520   )
- (  0.459884   0.000000     0.265514   0.000000     0.167218   0.000000   )
- (  0.185767  -0.046447     0.107253   0.080448     0.538871   0.000000   )
-     freq (    4) =       1.580839 [THz] =      52.731128 [cm-1]
- ( -0.427308   0.220519    -0.302143  -0.043300    -0.083267   0.027055   )
- ( -0.149329  -0.000000    -0.086215  -0.000000    -0.553323  -0.000001   )
- (  0.474538   0.077682     0.273975  -0.134548     0.087551   0.000000   )
-     freq (    5) =       1.695376 [THz] =      56.551653 [cm-1]
- (  0.202764   0.220795    -0.077507  -0.471356     0.099410  -0.032300   )
- ( -0.000000  -0.292427     0.000001   0.506498    -0.000000   0.000000   )
- (  0.124611  -0.272646     0.071945   0.472237     0.104526   0.000000   )
-     freq (    6) =       2.047534 [THz] =      68.298381 [cm-1]
- ( -0.249621  -0.272292     0.095738   0.580996     0.108797  -0.035350   )
- ( -0.074155  -0.000000    -0.042813  -0.000000    -0.012014  -0.000000   )
- (  0.153261  -0.336101     0.088485   0.582145    -0.114396   0.000000   )
-     freq (    7) =       2.224489 [THz] =      74.200977 [cm-1]
- (  0.243966  -0.106808     0.159545  -0.004141     0.593417  -0.192813   )
- ( -0.000000   0.084501    -0.000000  -0.146360    -0.000000   0.000000   )
- (  0.265031   0.026191     0.153016  -0.045364     0.623955   0.000000   )
-     freq (    8) =       2.448461 [THz] =      81.671871 [cm-1]
- ( -0.493115   0.226630    -0.329772  -0.007872     0.295228  -0.095925   )
- ( -0.000000   0.012325     0.000000  -0.021348    -0.000000  -0.000000   )
- ( -0.539012  -0.063157    -0.311199   0.109392     0.310421   0.000000   )
-     freq (    9) =       2.982160 [THz] =      99.474156 [cm-1]
- (  0.034485  -0.027074     0.030681   0.017518    -0.469441   0.152531   )
- ( -0.581159  -0.000000    -0.335532  -0.000000     0.236752   0.000000   )
- ( -0.041163  -0.015093    -0.023766   0.026141     0.493599   0.000000   )
+     freq (    1) =       0.682685 [THz] =      22.771915 [cm-1]
+ (  0.362611  -0.205109     0.268599   0.063917    -0.244286   0.079373   )
+ (  0.059670  -0.000000     0.034451   0.000000    -0.603097  -0.000000   )
+ ( -0.408246  -0.083017    -0.235702   0.143790     0.256857   0.000000   )
+     freq (    2) =       0.925035 [THz] =      30.855837 [cm-1]
+ ( -0.139443  -0.238728     0.112270   0.455484     0.117556  -0.038195   )
+ (  0.000001  -0.306771    -0.000002   0.531342     0.000000   0.000001   )
+ ( -0.058849   0.270133    -0.033974  -0.467885     0.123605   0.000000   )
+     freq (    3) =       1.288436 [THz] =      42.977584 [cm-1]
+ ( -0.190274   0.012742    -0.076541   0.109883    -0.512198   0.166423   )
+ (  0.460564   0.000000     0.265907   0.000000     0.168787   0.000000   )
+ (  0.184899  -0.046680     0.106751   0.080852     0.538557   0.000000   )
+     freq (    4) =       1.581920 [THz] =      52.767184 [cm-1]
+ ( -0.428045   0.220891    -0.302659  -0.043363    -0.084072   0.027317   )
+ ( -0.148178  -0.000000    -0.085550  -0.000000    -0.551452  -0.000001   )
+ (  0.475354   0.077809     0.274446  -0.134767     0.088399   0.000000   )
+     freq (    5) =       1.696556 [THz] =      56.591022 [cm-1]
+ (  0.202822   0.221339    -0.077856  -0.472216     0.098341  -0.031953   )
+ ( -0.000000  -0.291660     0.000001   0.505170    -0.000000   0.000000   )
+ (  0.124497  -0.273181     0.071879   0.473163     0.103402   0.000000   )
+     freq (    6) =       2.049769 [THz] =      68.372919 [cm-1]
+ ( -0.249671  -0.272268     0.095704   0.580994     0.108621  -0.035293   )
+ ( -0.074521  -0.000000    -0.043024  -0.000000    -0.012234  -0.000000   )
+ (  0.153316  -0.336094     0.088517   0.582133    -0.114210   0.000000   )
+     freq (    7) =       2.225872 [THz] =      74.247104 [cm-1]
+ (  0.243166  -0.106147     0.158810  -0.004597     0.594066  -0.193024   )
+ ( -0.000000   0.084230    -0.000000  -0.145890    -0.000000   0.000000   )
+ (  0.264065   0.025809     0.152458  -0.044703     0.624638   0.000000   )
+     freq (    8) =       2.449966 [THz] =      81.722062 [cm-1]
+ ( -0.493537   0.226901    -0.330106  -0.007995     0.294073  -0.095550   )
+ ( -0.000000   0.012148     0.000000  -0.021042    -0.000000  -0.000000   )
+ ( -0.539497  -0.063284    -0.311479   0.109612     0.309206   0.000000   )
+     freq (    9) =       2.982330 [THz] =      99.479815 [cm-1]
+ (  0.034611  -0.026952     0.030642   0.017247    -0.469678   0.152608   )
+ ( -0.580872  -0.000000    -0.335367   0.000000     0.236688   0.000000   )
+ ( -0.041246  -0.014937    -0.023813   0.025872     0.493849   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4417      0.3897      0.0000
  **************************************************************************
-     freq (    1) =       0.674383 [THz] =      22.494995 [cm-1]
- (  0.347226  -0.235860     0.279723   0.070285    -0.228789   0.087824   )
- (  0.057183  -0.000000     0.033015   0.000000    -0.597297  -0.000000   )
- ( -0.408688  -0.095760    -0.235957   0.165860     0.245066   0.000000   )
-     freq (    2) =       0.951418 [THz] =      31.735895 [cm-1]
- (  0.161058   0.224061    -0.127899  -0.446071    -0.135771   0.052117   )
- ( -0.000001   0.306080     0.000002  -0.530145    -0.000000  -0.000000   )
- (  0.070066  -0.266897     0.040450   0.462279    -0.145430   0.000000   )
-     freq (    3) =       1.284576 [THz] =      42.848827 [cm-1]
- (  0.192821  -0.016039     0.066528  -0.125959     0.500613  -0.192167   )
- ( -0.460559  -0.000000    -0.265904  -0.000000    -0.163217  -0.000000   )
- ( -0.185761   0.054127    -0.107249  -0.093752    -0.536229   0.000000   )
-     freq (    4) =       1.574598 [THz] =      52.522919 [cm-1]
- ( -0.404246   0.248602    -0.305578  -0.044521    -0.084854   0.032572   )
- ( -0.140627  -0.000000    -0.081191  -0.000000    -0.562098  -0.000001   )
- (  0.466487   0.087223     0.269327  -0.151073     0.090891   0.000000   )
-     freq (    5) =       1.730535 [THz] =      57.724442 [cm-1]
- ( -0.234669  -0.199853     0.088530   0.468197    -0.118791   0.045600   )
- (  0.000000   0.284388    -0.000000  -0.492574     0.000000  -0.000000   )
- ( -0.147462   0.270677    -0.085138  -0.468825    -0.127242   0.000000   )
-     freq (    6) =       2.048397 [THz] =      68.327161 [cm-1]
- ( -0.281478  -0.246041     0.111074   0.570664     0.123070  -0.047242   )
- ( -0.084703  -0.000000    -0.048903  -0.000000    -0.012519  -0.000000   )
- (  0.174609  -0.330571     0.100811   0.572566    -0.131826   0.000000   )
-     freq (    7) =       2.234811 [THz] =      74.545275 [cm-1]
- (  0.229295  -0.123278     0.159627  -0.000203     0.580147  -0.222697   )
- ( -0.000000   0.101443    -0.000000  -0.175704    -0.000000   0.000000   )
- (  0.258244   0.032918     0.149097  -0.057015     0.621421   0.000000   )
-     freq (    8) =       2.441422 [THz] =      81.437071 [cm-1]
- ( -0.474446   0.261913    -0.335571  -0.009388     0.284941  -0.109379   )
- ( -0.000000   0.015017     0.000000  -0.026010    -0.000000  -0.000000   )
- ( -0.536795  -0.074491    -0.309919   0.129022     0.305213   0.000000   )
-     freq (    9) =       2.958022 [THz] =      98.668998 [cm-1]
- (  0.027960  -0.029102     0.030336   0.020171    -0.462941   0.177706   )
- ( -0.580742  -0.000000    -0.335292  -0.000000     0.229386   0.000000   )
- ( -0.036532  -0.017149    -0.021092   0.029703     0.495877   0.000000   )
+     freq (    1) =       0.678233 [THz] =      22.623434 [cm-1]
+ (  0.346579  -0.235427     0.279208   0.070164    -0.229180   0.087974   )
+ (  0.057235  -0.000000     0.033045   0.000000    -0.598548  -0.000000   )
+ ( -0.407929  -0.095588    -0.235519   0.165562     0.245485   0.000000   )
+     freq (    2) =       0.952934 [THz] =      31.786454 [cm-1]
+ (  0.160691   0.223664    -0.127695  -0.445217    -0.136112   0.052248   )
+ ( -0.000001   0.306898     0.000002  -0.531562    -0.000000  -0.000000   )
+ (  0.069866  -0.266394     0.040335   0.461408    -0.145796   0.000000   )
+     freq (    3) =       1.285244 [THz] =      42.871129 [cm-1]
+ (  0.192140  -0.015578     0.065981  -0.126094     0.500340  -0.192063   )
+ ( -0.461194  -0.000000    -0.266270  -0.000000    -0.164668  -0.000000   )
+ ( -0.184961   0.054313    -0.106787  -0.094073    -0.535937   0.000000   )
+     freq (    4) =       1.575574 [THz] =      52.555475 [cm-1]
+ ( -0.404968   0.248998    -0.306086  -0.044532    -0.085546   0.032838   )
+ ( -0.139571  -0.000000    -0.080581  -0.000000    -0.560261  -0.000001   )
+ (  0.467303   0.087334     0.269798  -0.151265     0.091632   0.000000   )
+     freq (    5) =       1.731762 [THz] =      57.765375 [cm-1]
+ ( -0.234723  -0.200390     0.088931   0.469010    -0.117599   0.045142   )
+ (  0.000000   0.283728    -0.000000  -0.491431     0.000000  -0.000000   )
+ ( -0.147319   0.271198    -0.085055  -0.469728    -0.125966   0.000000   )
+     freq (    6) =       2.050622 [THz] =      68.401385 [cm-1]
+ ( -0.281523  -0.246026     0.111050   0.570678     0.122841  -0.047154   )
+ ( -0.084994  -0.000000    -0.049071  -0.000000    -0.012684  -0.000000   )
+ (  0.174657  -0.330574     0.100838   0.572571    -0.131581   0.000000   )
+     freq (    7) =       2.236157 [THz] =      74.590183 [cm-1]
+ (  0.228463  -0.122460     0.158761  -0.000735     0.580888  -0.222982   )
+ ( -0.000000   0.101122    -0.000000  -0.175148    -0.000000   0.000000   )
+ (  0.257174   0.032452     0.148479  -0.056209     0.622215   0.000000   )
+     freq (    8) =       2.442926 [THz] =      81.487235 [cm-1]
+ ( -0.474888   0.262243    -0.335950  -0.009519     0.283661  -0.108887   )
+ ( -0.000000   0.014785     0.000000  -0.025609    -0.000000  -0.000000   )
+ ( -0.537325  -0.074640    -0.310225   0.129281     0.303842   0.000000   )
+     freq (    9) =       2.958193 [THz] =      98.674697 [cm-1]
+ (  0.028097  -0.028999     0.030295   0.019919    -0.463180   0.177798   )
+ ( -0.580448  -0.000000    -0.335122   0.000000     0.229319   0.000000   )
+ ( -0.036623  -0.017004    -0.021144   0.029452     0.496133   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4333      0.4041      0.0000
  **************************************************************************
-     freq (    1) =       0.669994 [THz] =      22.348608 [cm-1]
- ( -0.328879   0.264495    -0.291195  -0.074853     0.212236  -0.094493   )
- ( -0.054400   0.000000    -0.031408  -0.000000     0.592516   0.000000   )
- (  0.408026   0.107861     0.235574  -0.186821    -0.232321   0.000000   )
-     freq (    2) =       0.981360 [THz] =      32.734643 [cm-1]
- ( -0.181302  -0.206574     0.141853   0.434451     0.153670  -0.068417   )
- (  0.000001  -0.306016    -0.000002   0.530035     0.000000   0.000000   )
- ( -0.081608   0.262456    -0.047114  -0.454588     0.168212   0.000000   )
-     freq (    3) =       1.281480 [THz] =      42.745565 [cm-1]
- ( -0.194983   0.019165    -0.054524   0.141444    -0.487023   0.216836   )
- (  0.461291   0.000000     0.266327   0.000000     0.158533   0.000000   )
- (  0.185921  -0.061798     0.107341   0.107038     0.533113   0.000000   )
-     freq (    4) =       1.568139 [THz] =      52.307485 [cm-1]
- ( -0.379394   0.273834    -0.309074  -0.044116    -0.085574   0.038100   )
- ( -0.131032  -0.000000    -0.075651  -0.000000    -0.571632  -0.000001   )
- (  0.457971   0.095849     0.264410  -0.166013     0.093672   0.000000   )
-     freq (    5) =       1.766182 [THz] =      58.913498 [cm-1]
- ( -0.264953  -0.175407     0.098775   0.464157    -0.138540   0.061682   )
- (  0.000000   0.274624    -0.000000  -0.475663     0.000000  -0.000000   )
- ( -0.170702   0.268008    -0.098555  -0.464203    -0.151650   0.000000   )
-     freq (    6) =       2.048603 [THz] =      68.334050 [cm-1]
- ( -0.309922  -0.217242     0.125891   0.559223     0.135811  -0.060467   )
- ( -0.094827  -0.000000    -0.054748  -0.000000    -0.012615  -0.000000   )
- (  0.194768  -0.324517     0.112449   0.562080    -0.148664   0.000000   )
-     freq (    7) =       2.247463 [THz] =      74.967280 [cm-1]
- (  0.211942  -0.138800     0.160497   0.005509     0.564269  -0.251229   )
- ( -0.000000   0.119393    -0.000000  -0.206795    -0.000000   0.000000   )
- (  0.250074   0.040595     0.144380  -0.070313     0.617670   0.000000   )
-     freq (    8) =       2.434009 [THz] =      81.189792 [cm-1]
- ( -0.452697   0.295810    -0.342247  -0.010879     0.273541  -0.121788   )
- ( -0.000000   0.018073     0.000000  -0.031303    -0.000000  -0.000000   )
- ( -0.533876  -0.086108    -0.308233   0.149143     0.299428   0.000000   )
-     freq (    9) =       2.931092 [THz] =      97.770689 [cm-1]
- (  0.020943  -0.030124     0.029940   0.022697    -0.455454   0.202781   )
- ( -0.580085  -0.000000    -0.334912   0.000000     0.220689   0.000000   )
- ( -0.031385  -0.019002    -0.018120   0.032912     0.498556   0.000000   )
+     freq (    1) =       0.674040 [THz] =      22.483555 [cm-1]
+ ( -0.328284   0.264032    -0.290681  -0.074739     0.212581  -0.094647   )
+ ( -0.054431   0.000000    -0.031426  -0.000000     0.593821   0.000000   )
+ (  0.407294   0.107681     0.235152  -0.186508    -0.232699   0.000000   )
+     freq (    2) =       0.982752 [THz] =      32.781078 [cm-1]
+ ( -0.180909  -0.206222     0.141628   0.433638     0.154013  -0.068570   )
+ (  0.000001  -0.306775    -0.000002   0.531350     0.000000   0.000000   )
+ ( -0.081392   0.261975    -0.046989  -0.453754     0.168588   0.000000   )
+     freq (    3) =       1.282146 [THz] =      42.767789 [cm-1]
+ ( -0.194360   0.018757    -0.054053   0.141460    -0.486798   0.216736   )
+ (  0.461885   0.000000     0.266670   0.000000     0.159798   0.000000   )
+ (  0.185186  -0.061917     0.106916   0.107244     0.532867   0.000000   )
+     freq (    4) =       1.569033 [THz] =      52.337298 [cm-1]
+ ( -0.380099   0.274252    -0.309571  -0.044075    -0.086121   0.038343   )
+ ( -0.130112  -0.000000    -0.075120  -0.000000    -0.569844  -0.000001   )
+ (  0.458786   0.095944     0.264881  -0.166177     0.094270   0.000000   )
+     freq (    5) =       1.767469 [THz] =      58.956412 [cm-1]
+ ( -0.265007  -0.175944     0.099225   0.464928    -0.137263   0.061114   )
+ (  0.000000   0.274076    -0.000000  -0.474715     0.000000  -0.000000   )
+ ( -0.170533   0.268521    -0.098458  -0.465091    -0.150253   0.000000   )
+     freq (    6) =       2.050798 [THz] =      68.407242 [cm-1]
+ ( -0.309966  -0.217242     0.125882   0.559261     0.135531  -0.060342   )
+ ( -0.095010  -0.000000    -0.054854  -0.000000    -0.012705  -0.000000   )
+ (  0.194808  -0.324535     0.112472   0.562111    -0.148357   0.000000   )
+     freq (    7) =       2.248756 [THz] =      75.010416 [cm-1]
+ (  0.211071  -0.137804     0.159472   0.004912     0.565121  -0.251608   )
+ ( -0.000000   0.119029    -0.000000  -0.206164    -0.000000   0.000000   )
+ (  0.248873   0.040040     0.143687  -0.069351     0.618602   0.000000   )
+     freq (    8) =       2.435519 [THz] =      81.240156 [cm-1]
+ ( -0.453160   0.296207    -0.342679  -0.011017     0.272116  -0.121154   )
+ ( -0.000000   0.017771     0.000000  -0.030781    -0.000000  -0.000000   )
+ ( -0.534461  -0.086282    -0.308571   0.149445     0.297868   0.000000   )
+     freq (    9) =       2.931268 [THz] =      97.776579 [cm-1]
+ (  0.021079  -0.030052     0.029905   0.022482    -0.455692   0.202887   )
+ ( -0.579781  -0.000000    -0.334737   0.000000     0.220621   0.000000   )
+ ( -0.031480  -0.018880    -0.018175   0.032701     0.498817   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4250      0.4186      0.0000
  **************************************************************************
-     freq (    1) =       0.666106 [THz] =      22.218904 [cm-1]
- ( -0.308361   0.291201    -0.303290  -0.077707     0.194512  -0.099108   )
- ( -0.051296   0.000000    -0.029616  -0.000000     0.587675   0.000000   )
- (  0.406954   0.119470     0.234955  -0.206928    -0.218305   0.000000   )
-     freq (    2) =       1.012394 [THz] =      33.769818 [cm-1]
- ( -0.200261  -0.186700     0.154108   0.421586     0.170714  -0.086982   )
- (  0.000001  -0.305652    -0.000002   0.529403     0.000000   0.000000   )
- ( -0.093676   0.257267    -0.054081  -0.445600     0.191596   0.000000   )
-     freq (    3) =       1.278560 [THz] =      42.648185 [cm-1]
- ( -0.197551   0.022707    -0.041237   0.156026    -0.471767   0.240377   )
- (  0.462073   0.000000     0.266778   0.000000     0.153152   0.000000   )
- (  0.186328  -0.069454     0.107576   0.120299     0.529476   0.000000   )
-     freq (    4) =       1.561608 [THz] =      52.089629 [cm-1]
- ( -0.353074   0.296284    -0.312570  -0.042322    -0.085219   0.043421   )
- ( -0.120628  -0.000000    -0.069644  -0.000000    -0.581747  -0.000001   )
- (  0.449101   0.103700     0.259289  -0.179612     0.095644   0.000000   )
-     freq (    5) =       1.800977 [THz] =      60.074140 [cm-1]
- ( -0.292938  -0.147701     0.108285   0.459177    -0.157884   0.080446   )
- (  0.000000   0.263062    -0.000000  -0.455638     0.000000  -0.000000   )
- ( -0.193955   0.264594    -0.111980  -0.458289    -0.177197   0.000000   )
-     freq (    6) =       2.048057 [THz] =      68.315830 [cm-1]
- ( -0.334918  -0.186231     0.140022   0.546790     0.146916  -0.074857   )
- ( -0.104632  -0.000000    -0.060409  -0.000000    -0.012353  -0.000000   )
- (  0.213868  -0.317983     0.123476   0.550762    -0.164888   0.000000   )
-     freq (    7) =       2.262649 [THz] =      75.473860 [cm-1]
- (  0.192157  -0.153137     0.162534   0.012842     0.545537  -0.277965   )
- ( -0.000000   0.138144    -0.000000  -0.239272    -0.000000   0.000000   )
- (  0.240736   0.049208     0.138989  -0.085232     0.612270   0.000000   )
-     freq (    8) =       2.426467 [THz] =      80.938234 [cm-1]
- ( -0.427794   0.327916    -0.349693  -0.012250     0.261431  -0.133206   )
- ( -0.000000   0.021652     0.000000  -0.037502    -0.000000  -0.000000   )
- ( -0.530038  -0.097961    -0.306018   0.169672     0.293411   0.000000   )
-     freq (    9) =       2.901734 [THz] =      96.791416 [cm-1]
- (  0.013616  -0.030092     0.029491   0.025078    -0.446977   0.227746   )
- ( -0.579109  -0.000000    -0.334349   0.000000     0.210595   0.000000   )
- ( -0.025793  -0.020631    -0.014892   0.035733     0.501654   0.000000   )
+     freq (    1) =       0.670295 [THz] =      22.358619 [cm-1]
+ ( -0.307823   0.290716    -0.302782  -0.077600     0.194786  -0.099248   )
+ ( -0.051289   0.000000    -0.029612  -0.000000     0.589042   0.000000   )
+ (  0.406254   0.119282     0.234552  -0.206602    -0.218613   0.000000   )
+     freq (    2) =       1.013678 [THz] =      33.812661 [cm-1]
+ ( -0.199847  -0.186394     0.153865   0.420815     0.171047  -0.087151   )
+ (  0.000001  -0.306355    -0.000002   0.530622     0.000000   0.000000   )
+ ( -0.093445   0.256806    -0.053948  -0.444803     0.191969   0.000000   )
+     freq (    3) =       1.279269 [THz] =      42.671832 [cm-1]
+ ( -0.196967   0.022364    -0.040857   0.155910    -0.471607   0.240296   )
+ (  0.462635   0.000000     0.267103   0.000000     0.154167   0.000000   )
+ (  0.185652  -0.069494     0.107185   0.120368     0.529297   0.000000   )
+     freq (    4) =       1.562451 [THz] =      52.117755 [cm-1]
+ ( -0.353759   0.296727    -0.313054  -0.042238    -0.085597   0.043614   )
+ ( -0.119883  -0.000000    -0.069214  -0.000000    -0.580019  -0.000001   )
+ (  0.449912   0.103784     0.259758  -0.179757     0.096068   0.000000   )
+     freq (    5) =       1.802334 [THz] =      60.119390 [cm-1]
+ ( -0.293002  -0.148239     0.108780   0.459911    -0.156569   0.079776   )
+ (  0.000000   0.262627    -0.000000  -0.454883     0.000000  -0.000000   )
+ ( -0.193767   0.265102    -0.111872  -0.459169    -0.175722   0.000000   )
+     freq (    6) =       2.050198 [THz] =      68.387240 [cm-1]
+ ( -0.334966  -0.186248     0.140033   0.546855     0.146591  -0.074692   )
+ ( -0.104682  -0.000000    -0.060438  -0.000000    -0.012353  -0.000000   )
+ (  0.213902  -0.318019     0.123496   0.550826    -0.164523   0.000000   )
+     freq (    7) =       2.263874 [THz] =      75.514700 [cm-1]
+ (  0.191228  -0.151931     0.161313   0.012196     0.546520  -0.278466   )
+ ( -0.000000   0.137751    -0.000000  -0.238592    -0.000000   0.000000   )
+ (  0.239360   0.048556     0.138195  -0.084101     0.613374   0.000000   )
+     freq (    8) =       2.427990 [THz] =      80.989017 [cm-1]
+ ( -0.428283   0.328393    -0.350189  -0.012393     0.259835  -0.132392   )
+ ( -0.000000   0.021257     0.000000  -0.036819    -0.000000  -0.000000   )
+ ( -0.530690  -0.098164    -0.306394   0.170025     0.291620   0.000000   )
+     freq (    9) =       2.901921 [THz] =      96.797665 [cm-1]
+ (  0.013740  -0.030057     0.029471   0.024919    -0.447213   0.227866   )
+ ( -0.578793  -0.000000    -0.334166   0.000000     0.210530   0.000000   )
+ ( -0.025888  -0.020544    -0.014946   0.035582     0.501919   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4167      0.4330      0.0000
  **************************************************************************
-     freq (    1) =       0.662855 [THz] =      22.110450 [cm-1]
- ( -0.285795   0.315782    -0.315782  -0.078839     0.175913  -0.101563   )
- ( -0.047907   0.000000    -0.027659  -0.000000     0.582887   0.000000   )
- (  0.405397   0.130578     0.234056  -0.226167    -0.203127   0.000000   )
-     freq (    2) =       1.043704 [THz] =      34.814226 [cm-1]
- ( -0.217646  -0.164461     0.164459   0.407550     0.186651  -0.107761   )
- (  0.000001  -0.304950    -0.000002   0.528187     0.000000   0.000000   )
- ( -0.106258   0.251250    -0.061346  -0.435179     0.215525   0.000000   )
-     freq (    3) =       1.275898 [THz] =      42.559377 [cm-1]
- ( -0.200559   0.026789    -0.026788   0.169626    -0.454893   0.262632   )
- (  0.462903   0.000000     0.267258   0.000000     0.147042   0.000000   )
- (  0.187084  -0.077080     0.108012   0.133506     0.525265   0.000000   )
-     freq (    4) =       1.555111 [THz] =      51.872935 [cm-1]
- ( -0.325534   0.316037    -0.316038  -0.039396    -0.083639   0.048289   )
- ( -0.109496  -0.000000    -0.063218  -0.000000    -0.592276  -0.000001   )
- (  0.439939   0.110931     0.254000  -0.192136     0.096578   0.000000   )
-     freq (    5) =       1.833796 [THz] =      61.168855 [cm-1]
- ( -0.317931  -0.117215     0.117215   0.453279    -0.175744   0.101466   )
- (  0.000000   0.249798    -0.000000  -0.432663     0.000000  -0.000000   )
- ( -0.216729   0.260477    -0.125129  -0.451158    -0.202931   0.000000   )
-     freq (    6) =       2.046726 [THz] =      68.271427 [cm-1]
- ( -0.356452  -0.153307     0.153307   0.533476     0.156297  -0.090238   )
- ( -0.114228  -0.000000    -0.065949  -0.000000    -0.011783  -0.000000   )
- (  0.232043  -0.310994     0.133970   0.538657    -0.180477   0.000000   )
-     freq (    7) =       2.280478 [THz] =      76.068546 [cm-1]
- (  0.170660  -0.166320     0.166320   0.021389     0.523662  -0.302337   )
- ( -0.000000   0.157263    -0.000000  -0.272387    -0.000000   0.000000   )
- (  0.230956   0.058707     0.133343  -0.101684     0.604673   0.000000   )
-     freq (    8) =       2.419044 [THz] =      80.690609 [cm-1]
- ( -0.399657   0.357669    -0.357669  -0.013344     0.249326  -0.143948   )
- ( -0.000000   0.026059     0.000000  -0.045136    -0.000000  -0.000000   )
- ( -0.524947  -0.109922    -0.303078   0.190390     0.287897   0.000000   )
-     freq (    9) =       2.870345 [THz] =      95.744390 [cm-1]
- (  0.006166  -0.028988     0.028989   0.027307    -0.437506   0.252595   )
- ( -0.577724   0.000000    -0.333549   0.000000     0.199044   0.000000   )
- ( -0.019834  -0.022022    -0.011451   0.038143     0.505189   0.000000   )
+     freq (    1) =       0.667119 [THz] =      22.252686 [cm-1]
+ ( -0.285319   0.315280    -0.315281  -0.078736     0.176098  -0.101670   )
+ ( -0.047849   0.000000    -0.027626  -0.000000     0.584322   0.000000   )
+ (  0.404733   0.130382     0.233673  -0.225828    -0.203341   0.000000   )
+     freq (    2) =       1.044903 [THz] =      34.854203 [cm-1]
+ ( -0.217212  -0.164204     0.164202   0.406819     0.186962  -0.107941   )
+ (  0.000001  -0.305604    -0.000002   0.529320     0.000000   0.000000   )
+ ( -0.106012   0.250810    -0.061203  -0.434417     0.215884   0.000000   )
+     freq (    3) =       1.276696 [THz] =      42.585990 [cm-1]
+ ( -0.199996   0.026514    -0.026514   0.169380    -0.454809   0.262584   )
+ (  0.463447   0.000000     0.267572   0.000000     0.147753   0.000000   )
+ (  0.186459  -0.077036     0.107651   0.133430     0.525168   0.000000   )
+     freq (    4) =       1.555942 [THz] =      51.900648 [cm-1]
+ ( -0.326192   0.316511    -0.316512  -0.039286    -0.083834   0.048401   )
+ ( -0.108959  -0.000000    -0.062907  -0.000000    -0.590612  -0.000001   )
+ (  0.440745   0.111013     0.254465  -0.192278     0.096803   0.000000   )
+     freq (    5) =       1.835229 [THz] =      61.216649 [cm-1]
+ ( -0.318015  -0.117749     0.117749   0.453980    -0.174445   0.100716   )
+ (  0.000000   0.249464    -0.000000  -0.432084     0.000000  -0.000000   )
+ ( -0.216534   0.260981    -0.125016  -0.452032    -0.201432   0.000000   )
+     freq (    6) =       2.048792 [THz] =      68.340356 [cm-1]
+ ( -0.356510  -0.153341     0.153341   0.533573     0.155937  -0.090030   )
+ ( -0.114132  -0.000000    -0.065894  -0.000000    -0.011686  -0.000000   )
+ (  0.232076  -0.311052     0.133989   0.538758    -0.180060   0.000000   )
+     freq (    7) =       2.281622 [THz] =      76.106708 [cm-1]
+ (  0.169632  -0.164847     0.164847   0.020717     0.524808  -0.302998   )
+ ( -0.000000   0.156868    -0.000000  -0.271703    -0.000000   0.000000   )
+ (  0.229329   0.057946     0.132403  -0.100365     0.605996   0.000000   )
+     freq (    8) =       2.420583 [THz] =      80.741964 [cm-1]
+ ( -0.400178   0.358251    -0.358251  -0.013495     0.247513  -0.142901   )
+ ( -0.000000   0.025535     0.000000  -0.044228    -0.000000  -0.000000   )
+ ( -0.525690  -0.110166    -0.303507   0.190812     0.285803   0.000000   )
+     freq (    9) =       2.870548 [THz] =      95.751169 [cm-1]
+ (  0.006264  -0.028994     0.028994   0.027216    -0.437736   0.252727   )
+ ( -0.577395   0.000000    -0.333359   0.000000     0.198986   0.000000   )
+ ( -0.019922  -0.021978    -0.011502   0.038067     0.505454   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4083      0.4474      0.0000
  **************************************************************************
-     freq (    1) =       0.660304 [THz] =      22.025359 [cm-1]
- (  0.261339  -0.338049     0.328455   0.078261    -0.156731   0.101782   )
- (  0.044268  -0.000000     0.025558   0.000000    -0.578250  -0.000000   )
- ( -0.403292  -0.141176    -0.232841   0.244525     0.186880   0.000000   )
-     freq (    2) =       1.074512 [THz] =      35.841877 [cm-1]
- (  0.233129   0.139931    -0.172713  -0.392430    -0.201187   0.130650   )
- ( -0.000001   0.303887     0.000002  -0.526346    -0.000000  -0.000000   )
- (  0.119308  -0.244326     0.068880   0.423186    -0.239886   0.000000   )
-     freq (    3) =       1.273527 [THz] =      42.480282 [cm-1]
- ( -0.204024   0.031568    -0.011328   0.182167    -0.436467   0.283444   )
- (  0.463792   0.000000     0.267772   0.000000     0.140131   0.000000   )
- (  0.188302  -0.084644     0.108715   0.146609     0.520426   0.000000   )
-     freq (    4) =       1.548729 [THz] =      51.660023 [cm-1]
- ( -0.296954   0.333180    -0.319483  -0.035596    -0.080721   0.052421   )
- ( -0.097736  -0.000000    -0.056428  -0.000000    -0.603060  -0.000001   )
- (  0.430509   0.117697     0.248555  -0.203856     0.096249   0.000000   )
-     freq (    5) =       1.863816 [THz] =      62.170201 [cm-1]
- (  0.339361   0.084633    -0.125823  -0.446593     0.190886  -0.123963   )
- ( -0.000000  -0.235150     0.000000   0.407292    -0.000000   0.000000   )
- (  0.238518  -0.255808     0.137708   0.443072     0.227606   0.000000   )
-     freq (    6) =       2.044638 [THz] =      68.201770 [cm-1]
- (  0.374512   0.118750    -0.165597  -0.519394    -0.163880   0.106425   )
- (  0.123715   0.000000     0.071427   0.000000     0.010953   0.000000   )
- ( -0.249417   0.303566    -0.144001  -0.525791     0.195404   0.000000   )
-     freq (    7) =       2.300886 [THz] =      76.749285 [cm-1]
- (  0.148959  -0.179221     0.173014   0.030513     0.498171  -0.323516   )
- (  0.000000   0.176052    -0.000000  -0.304931    -0.000000   0.000000   )
- (  0.222538   0.069178     0.128483  -0.119821     0.594001   0.000000   )
-     freq (    8) =       2.411984 [THz] =      80.455127 [cm-1]
- ( -0.368153   0.384188    -0.365622  -0.013894     0.238612  -0.154956   )
- ( -0.000000   0.031963     0.000000  -0.055362    -0.000000  -0.000000   )
- ( -0.518003  -0.121697    -0.299069   0.210785     0.284512   0.000000   )
-     freq (    9) =       2.837346 [THz] =      94.643691 [cm-1]
- ( -0.001227  -0.026829     0.028433   0.029384    -0.427029   0.277316   )
- ( -0.575832   0.000000    -0.332456   0.000000     0.185983  -0.000000   )
- ( -0.013583  -0.023168    -0.007842   0.040129     0.509173   0.000000   )
+     freq (    1) =       0.664567 [THz] =      22.167562 [cm-1]
+ (  0.260926  -0.337536     0.327958   0.078160    -0.156819   0.101840   )
+ (  0.044150  -0.000000     0.025490   0.000000    -0.579757  -0.000000   )
+ ( -0.402666  -0.140971    -0.232480   0.244169     0.186986   0.000000   )
+     freq (    2) =       1.075652 [THz] =      35.879872 [cm-1]
+ (  0.232678   0.139723    -0.172445  -0.391737    -0.201467   0.130832   )
+ ( -0.000001   0.304498     0.000002  -0.527405    -0.000000  -0.000000   )
+ (  0.119044  -0.243906     0.068727   0.422459    -0.240220   0.000000   )
+     freq (    3) =       1.274455 [THz] =      42.511250 [cm-1]
+ ( -0.203469   0.031358    -0.011166   0.181802    -0.436458   0.283438   )
+ (  0.464334   0.000000     0.268084   0.000000     0.140501   0.000000   )
+ (  0.187722  -0.084518     0.108380   0.146391     0.520416   0.000000   )
+     freq (    4) =       1.549589 [THz] =      51.688715 [cm-1]
+ ( -0.297572   0.333691    -0.319956  -0.035480    -0.080732   0.052428   )
+ ( -0.097427  -0.000000    -0.056250  -0.000000    -0.601457  -0.000001   )
+ (  0.431306   0.117790     0.249015  -0.204016     0.096261   0.000000   )
+     freq (    5) =       1.865324 [THz] =      62.220518 [cm-1]
+ (  0.339474   0.085154    -0.126385  -0.447258     0.189657  -0.123165   )
+ ( -0.000000  -0.234898     0.000000   0.406856    -0.000000   0.000000   )
+ (  0.238328  -0.256307     0.137599   0.443936     0.226140   0.000000   )
+     freq (    6) =       2.046613 [THz] =      68.267655 [cm-1]
+ (  0.374586   0.118798    -0.165656  -0.519523    -0.163496   0.106175   )
+ (  0.123471   0.000000     0.071286   0.000000     0.010759   0.000000   )
+ ( -0.249453   0.303647    -0.144021  -0.525932     0.194947   0.000000   )
+     freq (    7) =       2.301947 [THz] =      76.784674 [cm-1]
+ (  0.147746  -0.177360     0.171181   0.029844     0.499543  -0.324407   )
+ (  0.000000   0.175696    -0.000000  -0.304315    -0.000000   0.000000   )
+ (  0.220507   0.068278     0.127310  -0.118261     0.595636   0.000000   )
+     freq (    8) =       2.413541 [THz] =      80.507058 [cm-1]
+ ( -0.368727   0.384931    -0.366344  -0.014066     0.236486  -0.153576   )
+ ( -0.000000   0.031241     0.000000  -0.054111    -0.000000  -0.000000   )
+ ( -0.518889  -0.122007    -0.299581   0.211322     0.281977   0.000000   )
+     freq (    9) =       2.837570 [THz] =      94.651160 [cm-1]
+ ( -0.001166  -0.026874     0.028474   0.029368    -0.427251   0.277460   )
+ ( -0.575487   0.000000    -0.332257   0.000000     0.185935  -0.000000   )
+ ( -0.013658  -0.023174    -0.007886   0.040138     0.509438   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4000      0.4619      0.0000
  **************************************************************************
-     freq (    1) =       0.658442 [THz] =      21.963245 [cm-1]
- ( -0.235187   0.357831    -0.341100  -0.075997     0.137248  -0.099717   )
- ( -0.040411   0.000000    -0.023331  -0.000000     0.573847   0.000000   )
- (  0.400598   0.151252     0.231286  -0.261976    -0.169648   0.000000   )
-     freq (    2) =       1.104100 [THz] =      36.828819 [cm-1]
- (  0.246360   0.113245    -0.178692  -0.376340    -0.213994   0.155473   )
- ( -0.000001   0.302452     0.000002  -0.523861    -0.000000   0.000000   )
- (  0.132747  -0.236423     0.076639   0.409499    -0.264509   0.000000   )
-     freq (    3) =       1.271429 [THz] =      42.410309 [cm-1]
- ( -0.207935   0.037232     0.004969   0.193571    -0.416568   0.302653   )
- (  0.464763   0.000000     0.268332   0.000000     0.132294   0.000000   )
- (  0.190108  -0.092100     0.109758   0.159523     0.514906   0.000000   )
-     freq (    4) =       1.542514 [THz] =      51.452740 [cm-1]
- ( -0.267460   0.347778    -0.322943  -0.031166    -0.076394   0.055503   )
- ( -0.085474  -0.000000    -0.049349  -0.000000    -0.613946  -0.000001   )
- (  0.420798   0.124151     0.242948  -0.215034     0.094428   0.000000   )
-     freq (    5) =       1.890558 [THz] =      63.062218 [cm-1]
- (  0.356910   0.050733    -0.134423  -0.439347     0.202179  -0.146892   )
- ( -0.000000  -0.219650     0.000000   0.380445    -0.000000   0.000000   )
- (  0.258926  -0.250830     0.149491   0.434451     0.249908   0.000000   )
-     freq (    6) =       2.041862 [THz] =      68.109199 [cm-1]
- ( -0.389081  -0.082834     0.176770   0.504664     0.169599  -0.123221   )
- ( -0.133180  -0.000000    -0.076892   0.000000    -0.009904  -0.000000   )
- (  0.266085  -0.295710     0.153624   0.512185    -0.209636   0.000000   )
-     freq (    7) =       2.323575 [THz] =      77.506111 [cm-1]
- (  0.130074  -0.195156     0.185632   0.039463     0.467685  -0.339793   )
- (  0.000000   0.193378    -0.000000  -0.334941    -0.000000   0.000000   )
- (  0.219942   0.081428     0.126983  -0.141038     0.578090   0.000000   )
-     freq (    8) =       2.405558 [THz] =      80.240773 [cm-1]
- ( -0.332920   0.405676    -0.372089  -0.013363     0.232496  -0.168918   )
- ( -0.000000   0.041081     0.000000  -0.071155    -0.000000  -0.000000   )
- ( -0.507788  -0.132513    -0.293171   0.229520     0.287380   0.000000   )
-     freq (    9) =       2.803179 [THz] =      93.503977 [cm-1]
- ( -0.008389  -0.023659     0.027832   0.031314    -0.415523   0.301895   )
- ( -0.573319   0.000000    -0.331006   0.000000     0.171371  -0.000000   )
- ( -0.007119  -0.024071    -0.004110   0.041693     0.513615   0.000000   )
+     freq (    1) =       0.662626 [THz] =      22.102809 [cm-1]
+ ( -0.234835   0.357307    -0.340602  -0.075894     0.137242  -0.099712   )
+ ( -0.040232   0.000000    -0.023228  -0.000000     0.575427   0.000000   )
+ (  0.400005   0.151035     0.230943  -0.261600    -0.169640   0.000000   )
+     freq (    2) =       1.105210 [THz] =      36.865824 [cm-1]
+ (  0.245894   0.113089    -0.178418  -0.375683    -0.214237   0.155650   )
+ ( -0.000001   0.303029     0.000002  -0.524859    -0.000000   0.000000   )
+ (  0.132462  -0.236023     0.076474   0.408806    -0.264810   0.000000   )
+     freq (    3) =       1.272520 [THz] =      42.446687 [cm-1]
+ ( -0.207381   0.037077     0.005017   0.193106    -0.416626   0.302695   )
+ (  0.465319   0.000000     0.268653   0.000000     0.132312   0.000000   )
+ (  0.189568  -0.091899     0.109446   0.159175     0.514978   0.000000   )
+     freq (    4) =       1.543446 [THz] =      51.483807 [cm-1]
+ ( -0.268025   0.348334    -0.323429  -0.031064    -0.076233   0.055387   )
+ ( -0.085402  -0.000000    -0.049307  -0.000000    -0.612394  -0.000001   )
+ (  0.421582   0.124268     0.243401  -0.215237     0.094230   0.000000   )
+     freq (    5) =       1.892133 [THz] =      63.114769 [cm-1]
+ (  0.357058   0.051228    -0.134999  -0.439971     0.201062  -0.146080   )
+ ( -0.000000  -0.219455     0.000000   0.380107    -0.000000   0.000000   )
+ (  0.258755  -0.251317     0.149392   0.435294     0.248527   0.000000   )
+     freq (    6) =       2.043735 [THz] =      68.171678 [cm-1]
+ ( -0.389177  -0.082892     0.176855   0.504824     0.169204  -0.122934   )
+ ( -0.132797  -0.000000    -0.076671   0.000000    -0.009621  -0.000000   )
+ (  0.266128  -0.295813     0.153649   0.512364    -0.209148   0.000000   )
+     freq (    7) =       2.324564 [THz] =      77.539103 [cm-1]
+ (  0.128485  -0.192607     0.183183   0.038828     0.469454  -0.341078   )
+ (  0.000000   0.193145    -0.000000  -0.334537    -0.000000   0.000000   )
+ (  0.217158   0.080300     0.125376  -0.139085     0.580276   0.000000   )
+     freq (    8) =       2.407123 [THz] =      80.292969 [cm-1]
+ ( -0.333603   0.406727    -0.373093  -0.013595     0.229821  -0.166975   )
+ ( -0.000000   0.040006     0.000000  -0.069292    -0.000000  -0.000000   )
+ ( -0.508959  -0.132962    -0.293847   0.230297     0.284074   0.000000   )
+     freq (    9) =       2.803427 [THz] =      93.512266 [cm-1]
+ ( -0.008377  -0.023737     0.027915   0.031374    -0.415737   0.302050   )
+ ( -0.572957   0.000000    -0.330797   0.000000     0.171337  -0.000000   )
+ ( -0.007176  -0.024127    -0.004143   0.041790     0.513879   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3917      0.4763      0.0000
  **************************************************************************
-     freq (    1) =       0.657209 [THz] =      21.922124 [cm-1]
- ( -0.207572   0.374974    -0.353513  -0.072068     0.117730  -0.095336   )
- ( -0.036351   0.000000    -0.020987  -0.000000     0.569759   0.000000   )
- (  0.397293   0.160781     0.229378  -0.278480    -0.151491   0.000000   )
-     freq (    2) =       1.131843 [THz] =      37.754229 [cm-1]
- ( -0.256988  -0.084621     0.182250   0.359431     0.224723  -0.181974   )
- (  0.000001  -0.300647    -0.000002   0.520734     0.000000  -0.000000   )
- ( -0.146465   0.227489    -0.084559  -0.394025     0.289162   0.000000   )
-     freq (    3) =       1.269538 [THz] =      42.347242 [cm-1]
- (  0.212248  -0.043994    -0.021897  -0.203765     0.395300  -0.320106   )
- ( -0.465856  -0.000001    -0.268963  -0.000000    -0.123324  -0.000000   )
- ( -0.192634   0.099382    -0.111216  -0.172136    -0.508655   0.000000   )
-     freq (    4) =       1.536521 [THz] =      51.252830 [cm-1]
- ( -0.237127   0.359875    -0.326491  -0.026346    -0.070613   0.057181   )
- ( -0.072891  -0.000000    -0.042084  -0.000000    -0.624776  -0.000001   )
- (  0.410758   0.130448     0.237152  -0.225941     0.090862   0.000000   )
-     freq (    5) =       1.913878 [THz] =      63.840083 [cm-1]
- (  0.370571   0.016232    -0.143318  -0.431816     0.208846  -0.169120   )
- (  0.000000  -0.203949    -0.000000   0.353250    -0.000000  -0.000000   )
- (  0.277773  -0.245822     0.160372   0.425777     0.268734   0.000000   )
-     freq (    6) =       2.038496 [THz] =      67.996915 [cm-1]
- ( -0.400137  -0.045838     0.186729   0.489411     0.173403  -0.140419   )
- ( -0.142695  -0.000000    -0.082385   0.000000    -0.008675  -0.000000   )
- (  0.282118  -0.287437     0.162881   0.497856    -0.223127   0.000000   )
-     freq (    7) =       2.347867 [THz] =      78.316400 [cm-1]
- (  0.121475  -0.226031     0.214324   0.047562     0.426189  -0.345121   )
- (  0.000000   0.206411    -0.000000  -0.357514    -0.000000   0.000000   )
- (  0.236649   0.099212     0.136629  -0.171841     0.548403   0.000000   )
-     freq (    8) =       2.400199 [THz] =      80.062028 [cm-1]
- ( -0.292280   0.416352    -0.371677  -0.010215     0.240766  -0.194969   )
- ( -0.000000   0.059135     0.000000  -0.102424    -0.000000  -0.000000   )
- ( -0.489163  -0.139628    -0.282419   0.241843     0.309808   0.000000   )
-     freq (    9) =       2.768296 [THz] =      92.340405 [cm-1]
- ( -0.015166  -0.019553     0.027200   0.033113    -0.402961   0.326312   )
- ( -0.570071   0.000000    -0.329130   0.000000     0.155182  -0.000000   )
- ( -0.000519  -0.024740    -0.000300   0.042851     0.518514   0.000000   )
+     freq (    1) =       0.661242 [THz] =      22.056653 [cm-1]
+ ( -0.207278   0.374439    -0.353007  -0.071963     0.117642  -0.095265   )
+ ( -0.036119   0.000000    -0.020854  -0.000000     0.571409   0.000000   )
+ (  0.396727   0.160550     0.229051  -0.278080    -0.151378   0.000000   )
+     freq (    2) =       1.132954 [THz] =      37.791287 [cm-1]
+ ( -0.256507  -0.084520     0.181974   0.358806     0.224926  -0.182139   )
+ (  0.000001  -0.301197    -0.000002   0.521686     0.000000  -0.000000   )
+ ( -0.146156   0.227108    -0.084380  -0.393365     0.289423   0.000000   )
+     freq (    3) =       1.270808 [THz] =      42.389590 [cm-1]
+ (  0.211692  -0.043883    -0.021835  -0.203228     0.395407  -0.320193   )
+ ( -0.466443  -0.000001    -0.269302  -0.000000    -0.123008  -0.000000   )
+ ( -0.192132   0.099118    -0.110926  -0.171679    -0.508793   0.000000   )
+     freq (    4) =       1.537562 [THz] =      51.287554 [cm-1]
+ ( -0.237624   0.360479    -0.327006  -0.026279    -0.070310   0.056936   )
+ ( -0.073044  -0.000000    -0.042172  -0.000000    -0.623256  -0.000001   )
+ (  0.411525   0.130605     0.237594  -0.226213     0.090472   0.000000   )
+     freq (    5) =       1.915504 [THz] =      63.894338 [cm-1]
+ (  0.370753   0.016686    -0.143892  -0.432392     0.207865  -0.168326   )
+ (  0.000000  -0.203782    -0.000000   0.352961    -0.000000  -0.000000   )
+ (  0.277628  -0.246290     0.160288   0.426586     0.267473   0.000000   )
+     freq (    6) =       2.040264 [THz] =      68.055881 [cm-1]
+ ( -0.400258  -0.045898     0.186837   0.489597     0.173008  -0.140099   )
+ ( -0.142193  -0.000000    -0.082095   0.000000    -0.008320  -0.000000   )
+ (  0.282174  -0.287560     0.162913   0.498069    -0.222620   0.000000   )
+     freq (    7) =       2.348827 [THz] =      78.348421 [cm-1]
+ (  0.118981  -0.221887     0.210485   0.046991     0.429019  -0.347413   )
+ (  0.000000   0.206572    -0.000000  -0.357794    -0.000000   0.000000   )
+ (  0.232104   0.097561     0.134005  -0.168981     0.552044   0.000000   )
+     freq (    8) =       2.401735 [THz] =      80.113261 [cm-1]
+ ( -0.293300   0.418274    -0.373504  -0.010635     0.236811  -0.191765   )
+ ( -0.000000   0.057232     0.000000  -0.099128    -0.000000  -0.000000   )
+ ( -0.491165  -0.140480    -0.283574   0.243319     0.304718   0.000000   )
+     freq (    9) =       2.768572 [THz] =      92.349609 [cm-1]
+ ( -0.015207  -0.019654     0.027328   0.033242    -0.403165   0.326476   )
+ ( -0.569690   0.000000    -0.328910   0.000000     0.155163  -0.000000   )
+ ( -0.000551  -0.024845    -0.000318   0.043032     0.518776   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3833      0.4907      0.0000
  **************************************************************************
-     freq (    1) =       0.656509 [THz] =      21.898789 [cm-1]
- ( -0.178769   0.389354    -0.365489  -0.066494     0.098429  -0.088626   )
- ( -0.032087   0.000000    -0.018526  -0.000000     0.566061   0.000000   )
- (  0.393380   0.169726     0.227118  -0.293974    -0.132449   0.000000   )
-     freq (    2) =       1.157231 [THz] =      38.601055 [cm-1]
- ( -0.264680  -0.054353     0.183283   0.341893     0.233024  -0.209812   )
- (  0.000001  -0.298485    -0.000002   0.516989     0.000000  -0.000000   )
- ( -0.160328   0.217496    -0.092563  -0.376717     0.313562   0.000000   )
-     freq (    3) =       1.267742 [THz] =      42.287308 [cm-1]
- ( -0.216869   0.052083     0.039223   0.212690    -0.372779   0.335650   )
- (  0.467136   0.000001     0.269703   0.000001     0.112927   0.000000   )
- (  0.196015  -0.106408     0.113168   0.184305     0.501623   0.000000   )
-     freq (    4) =       1.530808 [THz] =      51.062260 [cm-1]
- ( -0.205982   0.369481    -0.330242  -0.021373    -0.063377   0.057065   )
- ( -0.060222  -0.000000    -0.034769  -0.000000    -0.635370  -0.000001   )
- (  0.400306   0.136750     0.231117  -0.236857     0.085283   0.000000   )
-     freq (    5) =       1.933900 [THz] =      64.507950 [cm-1]
- (  0.380580  -0.018347    -0.152723  -0.424241     0.210606  -0.189630   )
- (  0.000000  -0.188685    -0.000000   0.326812    -0.000000  -0.000000   )
- (  0.295102  -0.241023     0.170377   0.417464     0.283398   0.000000   )
-     freq (    6) =       2.034638 [THz] =      67.868229 [cm-1]
- ( -0.407660  -0.008053     0.195406   0.473768     0.175255  -0.157801   )
- ( -0.152316  -0.000000    -0.087940   0.000000    -0.007305  -0.000000   )
- (  0.297562  -0.278762     0.171798   0.482830    -0.235829   0.000000   )
-     freq (    7) =       2.371586 [THz] =      79.107596 [cm-1]
- (  0.151454  -0.325242     0.304339   0.053109     0.331323  -0.298324   )
- (  0.000000   0.196296    -0.000000  -0.339996    -0.000000   0.000000   )
- (  0.330182   0.140360     0.190630  -0.243110     0.445839   0.000000   )
-     freq (    8) =       2.397674 [THz] =      79.977805 [cm-1]
- ( -0.232069   0.377347    -0.327360   0.003097     0.306804  -0.276247   )
- ( -0.000000   0.114320     0.000000  -0.198008    -0.000000  -0.000000   )
- ( -0.424955  -0.125138    -0.245348   0.216746     0.412845   0.000000   )
-     freq (    9) =       2.733158 [THz] =      91.168321 [cm-1]
- ( -0.021422  -0.014611     0.026562   0.034800    -0.389303   0.350530   )
- ( -0.565963   0.000000    -0.326759   0.000000     0.137411  -0.000000   )
- (  0.006142  -0.025192     0.003546   0.043634     0.523859   0.000000   )
+     freq (    1) =       0.660333 [THz] =      22.026349 [cm-1]
+ ( -0.178528   0.388804    -0.364969  -0.066388     0.098282  -0.088493   )
+ ( -0.031818   0.000000    -0.018370  -0.000000     0.567775   0.000000   )
+ (  0.392833   0.169480     0.226802  -0.293547    -0.132251   0.000000   )
+     freq (    2) =       1.158374 [THz] =      38.639197 [cm-1]
+ ( -0.264187  -0.054310     0.183008   0.341297     0.233187  -0.209960   )
+ (  0.000001  -0.299017    -0.000002   0.517910     0.000000  -0.000000   )
+ ( -0.159991   0.217134    -0.092368  -0.376090     0.313782   0.000000   )
+     freq (    3) =       1.269189 [THz] =      42.335589 [cm-1]
+ ( -0.216313   0.052003     0.039061   0.212108    -0.372915   0.335772   )
+ (  0.467768   0.000001     0.270067   0.000001     0.112328   0.000000   )
+ (  0.195549  -0.106095     0.112899   0.183764     0.501805   0.000000   )
+     freq (    4) =       1.531990 [THz] =      51.101681 [cm-1]
+ ( -0.206396   0.370135    -0.330803  -0.021353    -0.062972   0.056700   )
+ ( -0.060572  -0.000000    -0.034971  -0.000000    -0.633857  -0.000001   )
+ (  0.401050   0.136959     0.231547  -0.237219     0.084737   0.000000   )
+     freq (    5) =       1.935557 [THz] =      64.563227 [cm-1]
+ (  0.380792  -0.017947    -0.153279  -0.424764     0.209767  -0.188875   )
+ (  0.000000  -0.188521    -0.000000   0.326529    -0.000000  -0.000000   )
+ (  0.294992  -0.241462     0.170314   0.418225     0.282270   0.000000   )
+     freq (    6) =       2.036306 [THz] =      67.923853 [cm-1]
+ ( -0.407808  -0.008105     0.195534   0.473974     0.174871  -0.157454   )
+ ( -0.151723  -0.000000    -0.087597   0.000000    -0.006900  -0.000000   )
+ (  0.297637  -0.278900     0.171841   0.483070    -0.235311   0.000000   )
+     freq (    7) =       2.372718 [THz] =      79.145358 [cm-1]
+ (  0.146572  -0.316841     0.296920   0.052851     0.339084  -0.305313   )
+ (  0.000000   0.198721    -0.000000  -0.344194    -0.000000   0.000000   )
+ (  0.320933   0.137383     0.185290  -0.237954     0.456282   0.000000   )
+     freq (    8) =       2.398988 [THz] =      80.021627 [cm-1]
+ ( -0.234985   0.383834    -0.333479   0.001916     0.299232  -0.269430   )
+ ( -0.000000   0.109794     0.000000  -0.190169    -0.000000  -0.000000   )
+ ( -0.431463  -0.128008    -0.249105   0.221717     0.402657   0.000000   )
+     freq (    9) =       2.733463 [THz] =      91.178497 [cm-1]
+ ( -0.021517  -0.014722     0.026732   0.034987    -0.389496   0.350704   )
+ ( -0.565562   0.000000    -0.326527   0.000000     0.137408  -0.000000   )
+ (  0.006140  -0.025339     0.003545   0.043888     0.524119   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3750      0.5052      0.0000
  **************************************************************************
-     freq (    1) =       0.656232 [THz] =      21.889543 [cm-1]
- ( -0.149092   0.400879    -0.376816  -0.059291     0.079581  -0.079581   )
- ( -0.027599   0.000000    -0.015934   0.000000     0.562829  -0.000000   )
- (  0.388888   0.178040     0.224525  -0.308374    -0.112544   0.000000   )
-     freq (    2) =       1.179881 [THz] =      39.356590 [cm-1]
- (  0.269151   0.022816    -0.181739  -0.323962    -0.238572   0.238568   )
- ( -0.000001   0.295996     0.000002  -0.512677     0.000000   0.000000   )
- (  0.174187  -0.206451     0.100565   0.357585    -0.337388   0.000000   )
-     freq (    3) =       1.265885 [THz] =      42.225375 [cm-1]
- ( -0.221649   0.061726     0.056694   0.220300    -0.349135   0.349133   )
- (  0.468699   0.000001     0.270605   0.000001     0.100732   0.000000   )
- (  0.200376  -0.113082     0.115686   0.195865     0.493750   0.000000   )
-     freq (    4) =       1.525456 [THz] =      50.883750 [cm-1]
- ( -0.174011   0.376566    -0.334356  -0.016481    -0.054742   0.054742   )
- ( -0.047766  -0.000000    -0.027578  -0.000000    -0.645505  -0.000000   )
- (  0.389316   0.143229     0.224772  -0.248079     0.077417   0.000000   )
-     freq (    5) =       1.950922 [THz] =      65.075766 [cm-1]
- ( -0.387284   0.052713     0.162731   0.416763    -0.207662   0.207662   )
- ( -0.000000   0.174374     0.000000  -0.302024     0.000000   0.000000   )
- ( -0.311125   0.236577    -0.179627  -0.409764    -0.293679   0.000000   )
-     freq (    6) =       2.030373 [THz] =      67.725955 [cm-1]
- (  0.411640  -0.030224    -0.202761  -0.457871    -0.175140   0.175140   )
- (  0.162092   0.000000     0.093584  -0.000000     0.005838   0.000000   )
- ( -0.312446   0.269702    -0.180390  -0.467137     0.247685   0.000000   )
-     freq (    7) =       2.383106 [THz] =      79.491843 [cm-1]
- (  0.209368  -0.486492     0.440873   0.039117     0.069472  -0.069472   )
- (  0.000000   0.083484    -0.000000  -0.144599    -0.000000   0.000000   )
- (  0.492048   0.195954     0.284083  -0.339405     0.098249   0.000000   )
-     freq (    8) =       2.409118 [THz] =      80.359530 [cm-1]
- ( -0.097308   0.127820    -0.091413   0.038565     0.423907  -0.423908   )
- (  0.000000   0.229079    -0.000000  -0.396777    -0.000000  -0.000000   )
- ( -0.159190  -0.021575    -0.091908   0.037370     0.599496   0.000000   )
-     freq (    9) =       2.698225 [THz] =      90.003091 [cm-1]
- ( -0.027041  -0.008954     0.025951   0.036393    -0.374501   0.374501   )
- ( -0.560872   0.000000    -0.323820   0.000000     0.118073  -0.000000   )
- (  0.012789  -0.025452     0.007384   0.044084     0.529624   0.000000   )
+     freq (    1) =       0.659810 [THz] =      22.008882 [cm-1]
+ ( -0.148898   0.400313    -0.376276  -0.059189     0.079402  -0.079402   )
+ ( -0.027314   0.000000    -0.015770  -0.000000     0.564597  -0.000000   )
+ (  0.388351   0.177778     0.224215  -0.307920    -0.112292   0.000000   )
+     freq (    2) =       1.181085 [THz] =      39.396756 [cm-1]
+ (  0.268648   0.022832    -0.181467  -0.323390    -0.238699   0.238696   )
+ ( -0.000001   0.296516     0.000002  -0.513579     0.000000   0.000000   )
+ (  0.173820  -0.206106     0.100353   0.356989    -0.337569   0.000000   )
+     freq (    3) =       1.267490 [THz] =      42.278931 [cm-1]
+ ( -0.221098   0.061665     0.056447   0.219699    -0.349276   0.349273   )
+ (  0.469384   0.000001     0.271000   0.000001     0.099929   0.000000   )
+ (  0.199943  -0.112735     0.115436   0.195265     0.493949   0.000000   )
+     freq (    4) =       1.526800 [THz] =      50.928559 [cm-1]
+ ( -0.174331   0.377264    -0.334978  -0.016514    -0.054286   0.054286   )
+ ( -0.048264  -0.000000    -0.027865  -0.000000    -0.643973  -0.000001   )
+ (  0.390037   0.143496     0.225188  -0.248542     0.076772   0.000000   )
+     freq (    5) =       1.952588 [THz] =      65.131340 [cm-1]
+ ( -0.387522   0.052378     0.163255   0.417231    -0.206958   0.206957   )
+ ( -0.000000   0.174194     0.000000  -0.301713     0.000000   0.000000   )
+ ( -0.311056   0.236982    -0.179588  -0.410465    -0.292682   0.000000   )
+     freq (    6) =       2.031954 [THz] =      67.778679 [cm-1]
+ (  0.411814  -0.030188    -0.202903  -0.458093    -0.174770   0.174770   )
+ (  0.161438   0.000000     0.093207  -0.000000     0.005414   0.000000   )
+ ( -0.312543   0.269850    -0.180447  -0.467395     0.247162   0.000000   )
+     freq (    7) =       2.384842 [THz] =      79.549767 [cm-1]
+ (  0.208649  -0.485378     0.440002   0.039305     0.074236  -0.074236   )
+ (  0.000000   0.085747    -0.000000  -0.148519    -0.000000   0.000000   )
+ (  0.490751   0.195676     0.283335  -0.338922     0.104986   0.000000   )
+     freq (    8) =       2.409785 [THz] =      80.381777 [cm-1]
+ ( -0.099557   0.133424    -0.096585   0.037927     0.423027  -0.423027   )
+ (  0.000000   0.227614    -0.000000  -0.394239    -0.000000  -0.000000   )
+ ( -0.164743  -0.023947    -0.095114   0.041478     0.598250   0.000000   )
+     freq (    9) =       2.698560 [THz] =      90.014258 [cm-1]
+ ( -0.027186  -0.009059     0.026156   0.036622    -0.374685   0.374686   )
+ ( -0.560451   0.000000    -0.323576   0.000000     0.118084  -0.000000   )
+ (  0.012818  -0.025629     0.007400   0.044390     0.529885   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3667      0.5196      0.0000
  **************************************************************************
-     freq (    1) =       0.656262 [THz] =      21.890537 [cm-1]
- ( -0.118885   0.409502    -0.387275  -0.050475     0.061412  -0.068205   )
- ( -0.022845   0.000000    -0.013190   0.000000     0.560131  -0.000000   )
- (  0.383869   0.185662     0.221627  -0.321576    -0.091778   0.000000   )
-     freq (    2) =       1.199550 [THz] =      40.012691 [cm-1]
- (  0.270185  -0.009557    -0.177627  -0.305910    -0.241095   0.267759   )
- ( -0.000001   0.293221     0.000002  -0.507870     0.000000   0.000000   )
- (  0.187893  -0.194391     0.108478   0.336697    -0.360307   0.000000   )
-     freq (    3) =       1.263776 [THz] =      42.155019 [cm-1]
- (  0.226377  -0.073127    -0.074045  -0.226572     0.324496  -0.360387   )
- ( -0.470670  -0.000001    -0.271743  -0.000001    -0.086307  -0.000000   )
- ( -0.205820   0.119298    -0.118829  -0.206633    -0.484951   0.000000   )
-     freq (    4) =       1.520583 [THz] =      50.721189 [cm-1]
- ( -0.141155   0.381040    -0.339044  -0.011904    -0.044845   0.049806   )
- ( -0.035869  -0.000000    -0.020709  -0.000000    -0.654893  -0.000000   )
- (  0.377618   0.150067     0.218018  -0.259924     0.067020   0.000000   )
-     freq (    5) =       1.965316 [THz] =      65.555883 [cm-1]
- (  0.391013  -0.086757    -0.173316  -0.409411     0.200575  -0.222761   )
- (  0.000000  -0.161359    -0.000000   0.279481    -0.000000  -0.000000   )
- (  0.326112  -0.232527     0.188280   0.402749     0.299755   0.000000   )
-     freq (    6) =       2.025753 [THz] =      67.571863 [cm-1]
- (  0.412086  -0.068692    -0.208772  -0.441861    -0.173061   0.192203   )
- (  0.172065   0.000000     0.099342  -0.000000     0.004333   0.000000   )
- ( -0.326788   0.260276    -0.188671  -0.450811     0.258635   0.000000   )
-     freq (    7) =       2.382246 [THz] =      79.463173 [cm-1]
- ( -0.177529   0.506192    -0.457375  -0.027286     0.017455  -0.019386   )
- (  0.000000  -0.028602    -0.000000   0.049541     0.000000  -0.000000   )
- ( -0.494963  -0.206781    -0.285768   0.358152     0.026086   0.000000   )
-     freq (    8) =       2.434215 [THz] =      81.196664 [cm-1]
- ( -0.049440   0.016343     0.015743   0.049312     0.401853  -0.446304   )
- (  0.000000   0.258782    -0.000000  -0.448223    -0.000000   0.000000   )
- ( -0.045227   0.025805    -0.026112  -0.044696     0.600561   0.000000   )
-     freq (    9) =       2.663950 [THz] =      88.859817 [cm-1]
- ( -0.031931  -0.002717     0.025410   0.037909    -0.358502   0.398156   )
- ( -0.554681   0.000000    -0.320245   0.000000     0.097207  -0.000000   )
- (  0.019347  -0.025547     0.011170   0.044249     0.535772   0.000000   )
+     freq (    1) =       0.659581 [THz] =      22.001241 [cm-1]
+ ( -0.118733   0.408919    -0.386711  -0.050384     0.061232  -0.068005   )
+ ( -0.022571   0.000000    -0.013031   0.000000     0.561943  -0.000000   )
+ (  0.383334   0.185385     0.221318  -0.321095    -0.091509   0.000000   )
+     freq (    2) =       1.200839 [THz] =      40.055663 [cm-1]
+ (  0.269675  -0.009481    -0.177358  -0.305358    -0.241192   0.267867   )
+ ( -0.000001   0.293736     0.000002  -0.508763     0.000000   0.000000   )
+ (  0.187495  -0.194062     0.108248   0.336128    -0.360452   0.000000   )
+     freq (    3) =       1.265503 [THz] =      42.212627 [cm-1]
+ (  0.225834  -0.073069    -0.073733  -0.225975     0.324622  -0.360526   )
+ ( -0.471411  -0.000001    -0.272171  -0.000001    -0.085410  -0.000000   )
+ ( -0.205414   0.118934    -0.118594  -0.206001    -0.485138   0.000000   )
+     freq (    4) =       1.522095 [THz] =      50.771623 [cm-1]
+ ( -0.141379   0.381775    -0.339732  -0.011983    -0.044395   0.049305   )
+ ( -0.036446  -0.000000    -0.021042  -0.000000    -0.653315  -0.000000   )
+ (  0.378315   0.150393     0.218421  -0.260488     0.066347   0.000000   )
+     freq (    5) =       1.966971 [THz] =      65.611087 [cm-1]
+ (  0.391270  -0.086500    -0.173792  -0.409825     0.199986  -0.222107   )
+ (  0.000000  -0.161152    -0.000000   0.279123    -0.000000  -0.000000   )
+ (  0.326093  -0.232891     0.188269   0.403379     0.298875   0.000000   )
+     freq (    6) =       2.027267 [THz] =      67.622357 [cm-1]
+ (  0.412284  -0.068681    -0.208923  -0.442094    -0.172708   0.191811   )
+ (  0.171385   0.000000     0.098949  -0.000000     0.003923   0.000000   )
+ ( -0.326912   0.260430    -0.188743  -0.451079     0.258107   0.000000   )
+     freq (    7) =       2.384045 [THz] =      79.523169 [cm-1]
+ ( -0.177663   0.506225    -0.457320  -0.027147     0.017009  -0.018890   )
+ (  0.000000  -0.028697    -0.000000   0.049705     0.000000  -0.000000   )
+ ( -0.495078  -0.206704    -0.285834   0.358019     0.025420   0.000000   )
+     freq (    8) =       2.434783 [THz] =      81.215629 [cm-1]
+ ( -0.049487   0.016753     0.015306   0.049179     0.402087  -0.446563   )
+ (  0.000000   0.258384    -0.000000  -0.447534    -0.000000   0.000000   )
+ ( -0.045563   0.025566    -0.026306  -0.044282     0.600910   0.000000   )
+     freq (    9) =       2.664315 [THz] =      88.871966 [cm-1]
+ ( -0.032115  -0.002801     0.025635   0.038159    -0.358678   0.398353   )
+ ( -0.554237   0.000000    -0.319989   0.000000     0.097229  -0.000000   )
+ (  0.019407  -0.025740     0.011205   0.044584     0.536037   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3583      0.5340      0.0000
  **************************************************************************
-     freq (    1) =       0.656491 [THz] =      21.898174 [cm-1]
- ( -0.088512   0.415227    -0.396633  -0.040074     0.044144  -0.054513   )
- ( -0.017771   0.000000    -0.010260   0.000000     0.558028  -0.000000   )
- (  0.378394   0.192524     0.218466  -0.333462    -0.070145   0.000000   )
-     freq (    2) =       1.216129 [THz] =      40.565691 [cm-1]
- (  0.267647  -0.042287    -0.171018  -0.288036    -0.240397   0.296862   )
- ( -0.000000   0.290215     0.000002  -0.502664     0.000000   0.000000   )
- (  0.201301  -0.181387     0.116219   0.314174    -0.381991   0.000000   )
-     freq (    3) =       1.261190 [THz] =      42.068764 [cm-1]
- (  0.230781  -0.086438    -0.091018  -0.231506     0.298986  -0.369214   )
- ( -0.473203  -0.000001    -0.273206  -0.000001    -0.069231  -0.000000   )
- ( -0.212410   0.124952    -0.122634  -0.216426    -0.475092   0.000000   )
-     freq (    4) =       1.516352 [THz] =      50.580057 [cm-1]
- ( -0.107339   0.382743    -0.344554  -0.007854    -0.033943   0.041916   )
- ( -0.024892  -0.000000    -0.014372   0.000000    -0.663151   0.000000   )
- (  0.364998   0.157450     0.210732  -0.272712     0.053936   0.000000   )
-     freq (    5) =       1.977457 [THz] =      65.960874 [cm-1]
- ( -0.391996   0.120461     0.184371   0.402118    -0.190099   0.234752   )
- ( -0.000000   0.149817     0.000000  -0.259490     0.000000   0.000000   )
- ( -0.340307   0.228829    -0.196476  -0.396344    -0.302070   0.000000   )
-     freq (    6) =       2.020795 [THz] =      67.406449 [cm-1]
- ( -0.409028   0.107059     0.213430   0.425875     0.169049  -0.208758   )
- ( -0.182279  -0.000000    -0.105239   0.000000    -0.002866  -0.000000   )
- (  0.340611  -0.250500     0.196651   0.433879    -0.268621   0.000000   )
-     freq (    7) =       2.380141 [THz] =      79.392965 [cm-1]
- (  0.133981  -0.510747     0.467353   0.020935    -0.028497   0.035191   )
- ( -0.000000   0.011819     0.000000  -0.020472    -0.000000   0.000000   )
- (  0.481242   0.217301     0.277845  -0.376376    -0.045282   0.000000   )
-     freq (    8) =       2.461399 [THz] =      82.103449 [cm-1]
- ( -0.043819  -0.004043     0.040385   0.050855     0.370113  -0.457052   )
- (  0.000000   0.271999    -0.000000  -0.471116    -0.000000   0.000000   )
- ( -0.024434   0.036598    -0.014107  -0.063390     0.588115   0.000000   )
-     freq (    9) =       2.630777 [THz] =      87.753266 [cm-1]
- ( -0.036023   0.003949     0.024986   0.039355    -0.341248   0.421407   )
- ( -0.547280   0.000000    -0.315972   0.000000     0.074874  -0.000000   )
- (  0.025739  -0.025510     0.014860   0.044185     0.542249   0.000000   )
+     freq (    1) =       0.659566 [THz] =      22.000748 [cm-1]
+ ( -0.088398   0.414625    -0.396047  -0.040000     0.043988  -0.054321   )
+ ( -0.017535   0.000000    -0.010124   0.000000     0.559871  -0.000000   )
+ (  0.377855   0.192234     0.218155  -0.332959    -0.069898   0.000000   )
+     freq (    2) =       1.217518 [THz] =      40.612020 [cm-1]
+ (  0.267133  -0.042153    -0.170750  -0.287501    -0.240470   0.296952   )
+ ( -0.000000   0.290728     0.000002  -0.503553     0.000000   0.000000   )
+ (  0.200873  -0.181072     0.115972   0.313629    -0.382107   0.000000   )
+     freq (    3) =       1.262989 [THz] =      42.128791 [cm-1]
+ (  0.230247  -0.086364    -0.090665  -0.230928     0.299084  -0.369335   )
+ ( -0.473998  -0.000001    -0.273664  -0.000001    -0.068369  -0.000000   )
+ ( -0.212016   0.124584    -0.122406  -0.215788    -0.475248   0.000000   )
+     freq (    4) =       1.518024 [THz] =      50.635827 [cm-1]
+ ( -0.107473   0.383507    -0.345307  -0.007960    -0.033553   0.041435   )
+ ( -0.025464  -0.000000    -0.014702   0.000000    -0.661509   0.000000   )
+ (  0.365676   0.157826     0.211123  -0.273363     0.053317   0.000000   )
+     freq (    5) =       1.979085 [THz] =      66.015170 [cm-1]
+ ( -0.392268   0.120291     0.184785   0.402482    -0.189605   0.234142   )
+ ( -0.000000   0.149576     0.000000  -0.259074     0.000000   0.000000   )
+ ( -0.340346   0.229147    -0.196498  -0.396895    -0.301285   0.000000   )
+     freq (    6) =       2.022266 [THz] =      67.455543 [cm-1]
+ ( -0.409246   0.107081     0.213584   0.426115     0.168712  -0.208341   )
+ ( -0.181601  -0.000000    -0.104848   0.000000    -0.002508  -0.000000   )
+ (  0.340765  -0.250656     0.196741   0.434149    -0.268085   0.000000   )
+     freq (    7) =       2.381933 [THz] =      79.452744 [cm-1]
+ (  0.134125  -0.510791     0.467285   0.020788    -0.028423   0.035099   )
+ ( -0.000000   0.011742     0.000000  -0.020338    -0.000000   0.000000   )
+ (  0.481367   0.217217     0.277917  -0.376231    -0.045164   0.000000   )
+     freq (    8) =       2.461942 [THz] =      82.121551 [cm-1]
+ ( -0.043783  -0.004095     0.040415   0.050832     0.370320  -0.457307   )
+ (  0.000000   0.271645    -0.000000  -0.470503    -0.000000   0.000000   )
+ ( -0.024371   0.036603    -0.014071  -0.063398     0.588444   0.000000   )
+     freq (    9) =       2.631170 [THz] =      87.766372 [cm-1]
+ ( -0.036230   0.003898     0.025212   0.039606    -0.341418   0.421617   )
+ ( -0.546812   0.000000    -0.315702   0.000000     0.074902  -0.000000   )
+ (  0.025830  -0.025703     0.014913   0.044519     0.542519   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3500      0.5485      0.0000
  **************************************************************************
-     freq (    1) =       0.656812 [THz] =      21.908880 [cm-1]
- (  0.058340  -0.418104     0.404656   0.028136    -0.027998   0.038537   )
- (  0.012313  -0.000000     0.007109  -0.000000    -0.556556   0.000000   )
- ( -0.372545  -0.198557    -0.215089   0.343911     0.047634   0.000000   )
-     freq (    2) =       1.229626 [THz] =      41.015898 [cm-1]
- ( -0.261489   0.074882     0.162041   0.270650     0.236379  -0.325344   )
- ( -0.000000  -0.287041    -0.000002   0.497167    -0.000000  -0.000000   )
- ( -0.214282   0.167534    -0.123714  -0.290179     0.402147   0.000000   )
-     freq (    3) =       1.257870 [THz] =      41.958031 [cm-1]
- ( -0.234528   0.101719     0.107384   0.235124    -0.272723   0.375367   )
- (  0.476467   0.000000     0.275090   0.000002     0.049179   0.000000   )
- (  0.220144  -0.129947     0.127099   0.225077     0.463983   0.000000   )
-     freq (    4) =       1.512980 [THz] =      50.467585 [cm-1]
- ( -0.072506   0.381437    -0.351156  -0.004493    -0.022438   0.030883   )
- ( -0.015156   0.000000    -0.008750   0.000000    -0.669788   0.000001   )
- (  0.351207   0.165544     0.202769  -0.286732     0.038174   0.000000   )
-     freq (    5) =       1.987683 [THz] =      66.301953 [cm-1]
- (  0.390357  -0.153804    -0.195756  -0.394766     0.177042  -0.243677   )
- (  0.000000  -0.139791     0.000000   0.242124    -0.000000  -0.000000   )
- (  0.353876  -0.225401     0.204310   0.390407     0.301202   0.000000   )
-     freq (    6) =       2.015470 [THz] =      67.228828 [cm-1]
- ( -0.402515   0.145056     0.216720   0.410047     0.163164  -0.224576   )
- ( -0.192778  -0.000000    -0.111301   0.000000    -0.001549  -0.000000   )
- (  0.353946  -0.240380     0.204350   0.416351    -0.277591   0.000000   )
-     freq (    7) =       2.378435 [THz] =      79.336040 [cm-1]
- ( -0.089032   0.511331    -0.478365  -0.014989     0.022867  -0.031474   )
- (  0.000000  -0.004647    -0.000000   0.008049     0.000000  -0.000000   )
- ( -0.466007  -0.228524    -0.269049   0.395816     0.038903   0.000000   )
-     freq (    8) =       2.488695 [THz] =      83.013915 [cm-1]
- ( -0.044804  -0.001385     0.043376   0.049508     0.339860  -0.467777   )
- ( -0.000000   0.282257    -0.000000  -0.488884     0.000000   0.000000   )
- ( -0.025214   0.037061    -0.014557  -0.064192     0.578204   0.000000   )
-     freq (    9) =       2.599130 [THz] =      86.697642 [cm-1]
- ( -0.039270   0.010884     0.024732   0.040725    -0.322685   0.444138   )
- ( -0.538577   0.000000    -0.310948   0.000000     0.051158  -0.000000   )
- (  0.031888  -0.025372     0.018410   0.043946     0.548984   0.000000   )
+     freq (    1) =       0.659686 [THz] =      22.004745 [cm-1]
+ (  0.058263  -0.417487     0.404051   0.028084    -0.027887   0.038384   )
+ (  0.012141  -0.000000     0.007009  -0.000000    -0.558418   0.000000   )
+ ( -0.372000  -0.198257    -0.214774   0.343391     0.047445   0.000000   )
+     freq (    2) =       1.231124 [THz] =      41.065863 [cm-1]
+ ( -0.260975   0.074692     0.161770   0.270128     0.236435  -0.325421   )
+ ( -0.000000  -0.287555    -0.000002   0.498057    -0.000000  -0.000000   )
+ ( -0.213826   0.167230    -0.123451  -0.289653     0.402242   0.000000   )
+     freq (    3) =       1.259687 [THz] =      42.018651 [cm-1]
+ ( -0.234003   0.101602     0.107021   0.234572    -0.272791   0.375461   )
+ (  0.477306   0.000000     0.275574   0.000002     0.048490   0.000000   )
+ (  0.219741  -0.129590     0.126866   0.224459     0.464098   0.000000   )
+     freq (    4) =       1.514786 [THz] =      50.527825 [cm-1]
+ ( -0.072568   0.382221    -0.351958  -0.004597    -0.022157   0.030496   )
+ ( -0.015628  -0.000000    -0.009023   0.000000    -0.668075   0.000000   )
+ (  0.351878   0.165954     0.203156  -0.287442     0.037695   0.000000   )
+     freq (    5) =       1.989272 [THz] =      66.354975 [cm-1]
+ (  0.390635  -0.153732    -0.196094  -0.395087     0.176624  -0.243102   )
+ (  0.000000  -0.139516     0.000000   0.241649    -0.000000  -0.000000   )
+ (  0.353981  -0.225668     0.204371   0.390869     0.300491   0.000000   )
+     freq (    6) =       2.016926 [THz] =      67.277422 [cm-1]
+ ( -0.402750   0.145117     0.216872   0.410292     0.162840  -0.224129   )
+ ( -0.192127  -0.000000    -0.110925   0.000000    -0.001278  -0.000000   )
+ (  0.354133  -0.240534     0.204459   0.416618    -0.277039   0.000000   )
+     freq (    7) =       2.380219 [THz] =      79.395559 [cm-1]
+ ( -0.089142   0.511373    -0.478308  -0.014878     0.022838  -0.031434   )
+ (  0.000000  -0.004586    -0.000000   0.007944     0.000000  -0.000000   )
+ ( -0.466105  -0.228460    -0.269106   0.395705     0.038855   0.000000   )
+     freq (    8) =       2.489215 [THz] =      83.031276 [cm-1]
+ ( -0.044845  -0.001426     0.043459   0.049562     0.340045  -0.468032   )
+ ( -0.000000   0.281920    -0.000000  -0.488300     0.000000   0.000000   )
+ ( -0.025205   0.037118    -0.014552  -0.064291     0.578519   0.000000   )
+     freq (    9) =       2.599551 [THz] =      86.711673 [cm-1]
+ ( -0.039480   0.010877     0.024936   0.040958    -0.322848   0.444363   )
+ ( -0.538086   0.000000    -0.310664   0.000000     0.051184  -0.000000   )
+ (  0.032006  -0.025547     0.018479   0.044248     0.549262   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3417      0.5629      0.0000
  **************************************************************************
-     freq (    1) =       0.657109 [THz] =      21.918813 [cm-1]
- (  0.028727  -0.418237     0.411109   0.014737    -0.013205   0.020333   )
- (  0.006408  -0.000000     0.003699  -0.000000    -0.555715   0.000000   )
- ( -0.366409  -0.203696    -0.211546   0.352812     0.024245   0.000000   )
-     freq (    2) =       1.240152 [THz] =      41.367003 [cm-1]
- (  0.251749  -0.106850    -0.150871  -0.254056    -0.229042   0.352690   )
- (  0.000002   0.283770     0.000003  -0.491501     0.000000   0.000000   )
- (  0.226727  -0.152940     0.130899   0.264903    -0.420531   0.000000   )
-     freq (    3) =       1.253536 [THz] =      41.813468 [cm-1]
- ( -0.237243   0.118895     0.122977   0.237457    -0.245834   0.378547   )
- (  0.480622  -0.000001     0.277489   0.000003     0.026033   0.000000   )
- (  0.228923  -0.134211     0.132168   0.232463     0.451372   0.000000   )
-     freq (    4) =       1.510735 [THz] =      50.392682 [cm-1]
- ( -0.036673   0.376814    -0.359093  -0.001894    -0.010891   0.016771   )
- ( -0.006862   0.000000    -0.003962   0.000000    -0.674217   0.000001   )
- (  0.335996   0.174470     0.193987  -0.302192     0.019997   0.000000   )
-     freq (    5) =       1.996274 [THz] =      66.588523 [cm-1]
- (  0.386142  -0.186710    -0.207339  -0.387223     0.162172  -0.249722   )
- (  0.000000  -0.131229     0.000000   0.227296    -0.000000  -0.000000   )
- (  0.366895  -0.222155     0.211827   0.384785     0.297761   0.000000   )
-     freq (    6) =       2.009719 [THz] =      67.036994 [cm-1]
- (  0.392608  -0.182445    -0.218609  -0.394504    -0.155495   0.239441   )
- (  0.203610   0.000000     0.117554  -0.000000     0.000528   0.000000   )
- ( -0.366842   0.229903    -0.211796  -0.398204     0.285499   0.000000   )
-     freq (    7) =       2.377383 [THz] =      79.300956 [cm-1]
- ( -0.044099   0.507813    -0.489505  -0.008168     0.012128  -0.018675   )
- (  0.000000  -0.001296    -0.000000   0.002245     0.000000  -0.000000   )
- ( -0.449906  -0.239590    -0.259753   0.414982     0.022268   0.000000   )
-     freq (    8) =       2.515623 [THz] =      83.912161 [cm-1]
- ( -0.045258   0.009879     0.036964   0.046678     0.310484  -0.478104   )
- ( -0.000000   0.290968    -0.000000  -0.503971     0.000000   0.000000   )
- ( -0.032935   0.032576    -0.019015  -0.056423     0.570074   0.000000   )
-     freq (    9) =       2.569417 [THz] =      85.706511 [cm-1]
- ( -0.041644   0.017926     0.024693   0.041999    -0.302760   0.466210   )
- ( -0.528508  -0.000000    -0.305134   0.000000     0.026161  -0.000000   )
- (  0.037715  -0.025163     0.021775   0.043583     0.555891   0.000000   )
+     freq (    1) =       0.659850 [THz] =      22.010216 [cm-1]
+ (  0.028687  -0.417610     0.410490   0.014712    -0.013149   0.020247   )
+ (  0.006317  -0.000000     0.003647  -0.000000    -0.557585   0.000000   )
+ ( -0.365861  -0.203388    -0.211230   0.352279     0.024142   0.000000   )
+     freq (    2) =       1.241758 [THz] =      41.420589 [cm-1]
+ (  0.251240  -0.106607    -0.150593  -0.253545    -0.229086   0.352758   )
+ (  0.000002   0.284283     0.000003  -0.492390     0.000000   0.000000   )
+ (  0.226247  -0.152645     0.130622   0.264391    -0.420612   0.000000   )
+     freq (    3) =       1.255319 [THz] =      41.872935 [cm-1]
+ ( -0.236728   0.118707     0.122635   0.236933    -0.245878   0.378617   )
+ (  0.481491  -0.000001     0.277990   0.000003     0.025641   0.000000   )
+ (  0.228485  -0.133881     0.131915   0.231891     0.451454   0.000000   )
+     freq (    4) =       1.512631 [THz] =      50.455955 [cm-1]
+ ( -0.036690   0.377614    -0.359919  -0.001962    -0.010748   0.016551   )
+ ( -0.007137  -0.000000    -0.004121   0.000000    -0.672448   0.000001   )
+ (  0.336677   0.174891     0.194380  -0.302922     0.019734   0.000000   )
+     freq (    5) =       1.997819 [THz] =      66.640081 [cm-1]
+ (  0.386416  -0.186746    -0.207588  -0.387508     0.161816  -0.249173   )
+ (  0.000000  -0.130924     0.000000   0.226767    -0.000000  -0.000000   )
+ (  0.367075  -0.222366     0.211930   0.385149     0.297106   0.000000   )
+     freq (    6) =       2.011186 [THz] =      67.085960 [cm-1]
+ (  0.392856  -0.182549    -0.218758  -0.394754    -0.155180   0.238956   )
+ (  0.202997   0.000000     0.117201  -0.000000     0.000379   0.000000   )
+ ( -0.367065   0.230054    -0.211925  -0.398466     0.284922   0.000000   )
+     freq (    7) =       2.379161 [THz] =      79.360276 [cm-1]
+ ( -0.044159   0.507841    -0.489473  -0.008108     0.012114  -0.018654   )
+ (  0.000000  -0.001268     0.000000   0.002197     0.000000  -0.000000   )
+ ( -0.449962  -0.239555    -0.259786   0.414922     0.022242   0.000000   )
+     freq (    8) =       2.516121 [THz] =      83.928772 [cm-1]
+ ( -0.045369   0.009905     0.037054   0.046792     0.310650  -0.478360   )
+ ( -0.000000   0.290645    -0.000000  -0.503412     0.000000   0.000000   )
+ ( -0.033017   0.032655    -0.019062  -0.056560     0.570379   0.000000   )
+     freq (    9) =       2.569864 [THz] =      85.721437 [cm-1]
+ ( -0.041838   0.017967     0.024852   0.042199    -0.302917   0.466451   )
+ ( -0.527993  -0.000000    -0.304837   0.000000     0.026177  -0.000000   )
+ (  0.037855  -0.025303     0.021856   0.043825     0.556178   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3333      0.5774      0.0000
  **************************************************************************
-     freq (    1) =       0.657245 [THz] =      21.923342 [cm-1]
- ( -0.324340   0.260137    -0.260137  -0.324340     0.000000   0.000000   )
- (  0.000000   0.000000    -0.000000  -0.000000     0.347532   0.433304   )
- (  0.063115   0.410955     0.410955  -0.063115    -0.000000   0.000000   )
-     freq (    2) =       1.247886 [THz] =      41.624982 [cm-1]
- (  0.000665  -0.000384    -0.000384  -0.000665     0.345901   0.512077   )
- (  0.328007  -0.221631    -0.222413  -0.329361    -0.000000  -0.000000   )
- ( -0.027434  -0.388566     0.388566  -0.027434    -0.001218   0.000000   )
-     freq (    3) =       1.247886 [THz] =      41.624988 [cm-1]
- (  0.337345  -0.194766    -0.194766  -0.337345    -0.000682  -0.001010   )
- ( -0.344152   0.198760    -0.197885  -0.342856    -0.000000  -0.000000   )
- (  0.000054   0.000766    -0.000766   0.000054    -0.617957   0.000000   )
-     freq (    4) =       1.509917 [THz] =      50.365412 [cm-1]
- ( -0.326132   0.171624    -0.171624  -0.326132    -0.000000  -0.000000   )
- ( -0.000000  -0.000000     0.000000   0.000000    -0.314727  -0.598064   )
- ( -0.014435   0.368250     0.368250   0.014435     0.000000   0.000000   )
-     freq (    5) =       2.003458 [THz] =      66.828164 [cm-1]
- ( -0.536506   0.309752     0.309752   0.536506    -0.000759  -0.000678   )
- ( -0.152181   0.088018    -0.087374  -0.151606    -0.000000  -0.000000   )
- ( -0.000477  -0.001448     0.001448  -0.000477    -0.413400   0.000000   )
-     freq (    6) =       2.003458 [THz] =      66.828166 [cm-1]
- (  0.001320  -0.000762    -0.000762  -0.001320    -0.308310  -0.275398   )
- ( -0.116469   0.130590     0.131021   0.117216     0.000000   0.000000   )
- ( -0.193772  -0.588419     0.588419  -0.193772     0.001017   0.000000   )
-     freq (    7) =       2.377033 [THz] =      79.289273 [cm-1]
- (  0.476313  -0.152072     0.152072   0.476313     0.000000   0.000000   )
- ( -0.000000   0.000000    -0.000000   0.000000    -0.000000  -0.000000   )
- ( -0.106458   0.488535     0.488535   0.106458     0.000000   0.000000   )
-     freq (    8) =       2.542020 [THz] =      84.792671 [cm-1]
- (  0.061011  -0.035225    -0.035225  -0.061011     0.000778   0.003274   )
- (  0.363860  -0.210665     0.211490   0.367332    -0.000000   0.000000   )
- (  0.000085  -0.000285     0.000285   0.000085    -0.796007   0.000000   )
-     freq (    9) =       2.542020 [THz] =      84.792672 [cm-1]
- (  0.000258  -0.000149    -0.000149  -0.000258    -0.184012  -0.774446   )
- (  0.412265  -0.098481    -0.096697  -0.409174    -0.000000  -0.000000   )
- ( -0.020167   0.067502    -0.067502  -0.020167    -0.003365   0.000000   )
+     freq (    1) =       0.659938 [THz] =      22.013160 [cm-1]
+ ( -0.050224  -0.412097     0.412097  -0.050224     0.000000  -0.000000   )
+ ( -0.000000   0.000000    -0.000000   0.000000    -0.553234   0.067425   )
+ ( -0.381999  -0.162553    -0.162553   0.381999    -0.000000   0.000000   )
+     freq (    2) =       1.249592 [THz] =      41.681892 [cm-1]
+ (  0.014758  -0.008521    -0.008521  -0.014758     0.361912   0.500284   )
+ (  0.306558  -0.223972    -0.241393  -0.336732    -0.000000   0.000000   )
+ ( -0.039801  -0.386298     0.386298  -0.039801    -0.027096   0.000000   )
+     freq (    3) =       1.249592 [THz] =      41.681897 [cm-1]
+ (  0.336315  -0.194171    -0.194171  -0.336315    -0.015882  -0.021954   )
+ ( -0.357913   0.208703    -0.188282  -0.329684     0.000000   0.000000   )
+ (  0.001747   0.016952    -0.016952   0.001747    -0.617466   0.000000   )
+     freq (    4) =       1.511847 [THz] =      50.429781 [cm-1]
+ ( -0.176798   0.324289    -0.324289  -0.176798     0.000000  -0.000000   )
+ ( -0.000000  -0.000000    -0.000000   0.000000    -0.591794  -0.322638   )
+ (  0.192444   0.315256     0.315256  -0.192444    -0.000000   0.000000   )
+     freq (    5) =       2.004959 [THz] =      66.878247 [cm-1]
+ ( -0.534191   0.308415     0.308415   0.534191    -0.024754   0.032902   )
+ ( -0.136782   0.097522    -0.076530  -0.164684     0.000000  -0.000000   )
+ ( -0.056936   0.024219    -0.024219  -0.056936    -0.410476   0.000000   )
+     freq (    6) =       2.004959 [THz] =      66.878249 [cm-1]
+ (  0.053584  -0.030937    -0.030937  -0.053584    -0.246782   0.328007   )
+ (  0.154203   0.095912     0.113371  -0.123963    -0.000000  -0.000000   )
+ ( -0.567613   0.241445    -0.241445  -0.567613     0.041174   0.000000   )
+     freq (    7) =       2.378809 [THz] =      79.348514 [cm-1]
+ ( -0.258486   0.428001    -0.428001  -0.258486     0.000000  -0.000000   )
+ ( -0.000000   0.000000     0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.241417  -0.437856    -0.437856   0.241417     0.000000   0.000000   )
+     freq (    8) =       2.542494 [THz] =      84.808467 [cm-1]
+ (  0.061232  -0.035353    -0.035353  -0.061232     0.006321  -0.003491   )
+ (  0.367053  -0.207504     0.214198   0.363356    -0.000000   0.000000   )
+ ( -0.000641  -0.000012     0.000012  -0.000641    -0.796401   0.000000   )
+     freq (    9) =       2.542494 [THz] =      84.808469 [cm-1]
+ (  0.000555  -0.000321    -0.000321  -0.000555    -0.697131   0.385049   )
+ ( -0.200576  -0.371049    -0.367226   0.207199     0.000000   0.000000   )
+ (  0.070692   0.001341    -0.001341   0.070692    -0.007221   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3167      0.5485      0.0000
  **************************************************************************
-     freq (    1) =       0.656290 [THz] =      21.891471 [cm-1]
- (  0.347057   0.213314    -0.200373   0.369470    -0.050763   0.000000   )
- ( -0.005872   0.013189     0.003390  -0.007615     0.226224  -0.508108   )
- (  0.347057  -0.213314    -0.200373  -0.369470    -0.050763   0.000000   )
-     freq (    2) =       1.231461 [THz] =      41.077102 [cm-1]
- (  0.258905  -0.142675    -0.149479  -0.247120    -0.401704  -0.000000   )
- ( -0.203056   0.456072     0.117236  -0.263312    -0.023564   0.052926   )
- (  0.258907   0.142676    -0.149480   0.247121    -0.401701   0.000000   )
-     freq (    3) =       1.255888 [THz] =      41.891922 [cm-1]
- ( -0.259972   0.105851     0.150095   0.183340    -0.463502  -0.000000   )
- (  0.250380   0.111474     0.433669   0.193083     0.000000  -0.000000   )
- (  0.259970   0.105850    -0.150094   0.183338     0.463505   0.000000   )
-     freq (    4) =       1.513743 [THz] =      50.493032 [cm-1]
- (  0.280247   0.206110    -0.161801   0.356992     0.041478   0.000000   )
- ( -0.004431   0.009952     0.002558  -0.005746    -0.271972   0.610858   )
- (  0.280247  -0.206109    -0.161800  -0.356992     0.041478   0.000000   )
-     freq (    5) =       1.989077 [THz] =      66.348465 [cm-1]
- ( -0.403661   0.195731     0.233054   0.339016    -0.302691   0.000000   )
- ( -0.096952   0.217757     0.055975  -0.125722     0.000601  -0.001350   )
- ( -0.403660  -0.195731     0.233053  -0.339016    -0.302692   0.000000   )
-     freq (    6) =       2.014306 [THz] =      67.190020 [cm-1]
- ( -0.402479   0.213044     0.232371   0.369003     0.277308  -0.000000   )
- ( -0.103281  -0.045984    -0.178887  -0.079646    -0.000000  -0.000000   )
- (  0.402480   0.213044    -0.232371   0.369004    -0.277308   0.000000   )
-     freq (    7) =       2.378375 [THz] =      79.334062 [cm-1]
- (  0.397382   0.267605    -0.229429   0.463506    -0.054755  -0.000000   )
- ( -0.000959  -0.000427    -0.001662  -0.000740    -0.000000  -0.000000   )
- ( -0.397382   0.267605     0.229429   0.463506     0.054755   0.000000   )
-     freq (    8) =       2.495587 [THz] =      83.243836 [cm-1]
- ( -0.052520   0.024347     0.030323   0.042170     0.576538  -0.000000   )
- ( -0.199276   0.447582     0.115052  -0.258412     0.022481  -0.050493   )
- ( -0.052520  -0.024347     0.030323  -0.042170     0.576538   0.000000   )
-     freq (    9) =       2.593229 [THz] =      86.500804 [cm-1]
- ( -0.064909   0.003062     0.037475   0.005303    -0.548776   0.000000   )
- ( -0.283927  -0.126413    -0.491776  -0.218953    -0.000000   0.000000   )
- (  0.064909   0.003062    -0.037475   0.005303     0.548776   0.000000   )
+     freq (    1) =       0.659179 [THz] =      21.987844 [cm-1]
+ (  0.346564   0.212983    -0.200089   0.368898    -0.050573   0.000000   )
+ ( -0.005807   0.013044     0.003353  -0.007531     0.226984  -0.509816   )
+ (  0.346564  -0.212983    -0.200089  -0.368897    -0.050573   0.000000   )
+     freq (    2) =       1.232954 [THz] =      41.126935 [cm-1]
+ (  0.258230  -0.142495    -0.149089  -0.246809    -0.401865  -0.000000   )
+ ( -0.203414   0.456878     0.117443  -0.263778    -0.023234   0.052185   )
+ (  0.258232   0.142496    -0.149090   0.246810    -0.401862   0.000000   )
+     freq (    3) =       1.257740 [THz] =      41.953695 [cm-1]
+ ( -0.259447   0.105573     0.149791   0.182858    -0.463566  -0.000000   )
+ (  0.250830   0.111675     0.434448   0.193430     0.000000  -0.000000   )
+ (  0.259445   0.105572    -0.149790   0.182856     0.463569   0.000000   )
+     freq (    4) =       1.515534 [THz] =      50.552778 [cm-1]
+ (  0.281047   0.206453    -0.162263   0.357587     0.040989  -0.000000   )
+ ( -0.004690   0.010534     0.002708  -0.006082    -0.271280   0.609306   )
+ (  0.281047  -0.206453    -0.162262  -0.357587     0.040989   0.000000   )
+     freq (    5) =       1.990686 [THz] =      66.402129 [cm-1]
+ ( -0.403983   0.195884     0.233240   0.339282    -0.302001   0.000000   )
+ ( -0.096734   0.217267     0.055849  -0.125439     0.000737  -0.001654   )
+ ( -0.403982  -0.195884     0.233239  -0.339281    -0.302002   0.000000   )
+     freq (    6) =       2.015737 [THz] =      67.237745 [cm-1]
+ ( -0.402882   0.213062     0.232604   0.369034     0.276763  -0.000000   )
+ ( -0.102956  -0.045839    -0.178324  -0.079395    -0.000000  -0.000000   )
+ (  0.402883   0.213062    -0.232604   0.369035    -0.276762   0.000000   )
+     freq (    7) =       2.380163 [THz] =      79.393680 [cm-1]
+ (  0.397242   0.267677    -0.229348   0.463630    -0.054705  -0.000000   )
+ ( -0.000998  -0.000444    -0.001729  -0.000770    -0.000000  -0.000000   )
+ ( -0.397242   0.267677     0.229348   0.463630     0.054705   0.000000   )
+     freq (    8) =       2.496112 [THz] =      83.261327 [cm-1]
+ ( -0.052700   0.024318     0.030427   0.042120     0.576841  -0.000000   )
+ ( -0.199045   0.447063     0.114919  -0.258112     0.022500  -0.050536   )
+ ( -0.052700  -0.024318     0.030427  -0.042120     0.576841   0.000000   )
+     freq (    9) =       2.593644 [THz] =      86.514661 [cm-1]
+ ( -0.065164   0.003148     0.037623   0.005452    -0.549059   0.000000   )
+ ( -0.283665  -0.126296    -0.491322  -0.218750    -0.000000   0.000000   )
+ (  0.065164   0.003148    -0.037623   0.005452     0.549059   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3000      0.5196      0.0000
  **************************************************************************
-     freq (    1) =       0.652071 [THz] =      21.750762 [cm-1]
- ( -0.333854  -0.214904     0.192751  -0.372225     0.103531  -0.000000   )
- (  0.009556  -0.029410    -0.005517   0.016980    -0.172218   0.530033   )
- ( -0.333854   0.214904     0.192751   0.372225     0.103531   0.000000   )
-     freq (    2) =       1.206716 [THz] =      40.251698 [cm-1]
- ( -0.278188   0.145814     0.160612   0.252558     0.357192   0.000001   )
- (  0.159423  -0.490655    -0.092044   0.283279     0.035885  -0.110442   )
- ( -0.278189  -0.145815     0.160613  -0.252558     0.357191   0.000000   )
-     freq (    3) =       1.255500 [THz] =      41.878968 [cm-1]
- (  0.278013  -0.072742    -0.160511  -0.125992     0.481379   0.000000   )
- ( -0.255243  -0.082933    -0.442094  -0.143646     0.000000   0.000000   )
- ( -0.278012  -0.072741     0.160511  -0.125991    -0.481380   0.000000   )
-     freq (    4) =       1.526060 [THz] =      50.903884 [cm-1]
- (  0.234569   0.229556    -0.135429   0.397602     0.076854   0.000000   )
- ( -0.007130   0.021944     0.004117  -0.012670    -0.200071   0.615756   )
- (  0.234570  -0.229555    -0.135429  -0.397602     0.076854   0.000000   )
-     freq (    5) =       1.971979 [THz] =      65.778151 [cm-1]
- (  0.427507  -0.169272    -0.246822  -0.293187     0.309095  -0.000000   )
- (  0.081285  -0.250170    -0.046930   0.144436    -0.002674   0.008229   )
- (  0.427507   0.169271    -0.246821   0.293187     0.309095   0.000000   )
-     freq (    6) =       2.021361 [THz] =      67.425339 [cm-1]
- ( -0.422809   0.207571     0.244109   0.359523     0.258874  -0.000000   )
- ( -0.100391  -0.032619    -0.173883  -0.056498    -0.000000  -0.000000   )
- (  0.422810   0.207570    -0.244109   0.359523    -0.258874   0.000000   )
-     freq (    7) =       2.382116 [THz] =      79.458834 [cm-1]
- (  0.360634   0.279550    -0.208212   0.484194    -0.118093  -0.000000   )
- ( -0.004889  -0.001589    -0.008469  -0.002752    -0.000000  -0.000000   )
- ( -0.360634   0.279550     0.208212   0.484194     0.118093   0.000000   )
-     freq (    8) =       2.462348 [THz] =      82.135087 [cm-1]
- ( -0.059639   0.023821     0.034433   0.041259     0.588886   0.000000   )
- ( -0.141489   0.435459     0.081689  -0.251412     0.035066  -0.107922   )
- ( -0.059639  -0.023821     0.034433  -0.041259     0.588886   0.000000   )
-     freq (    9) =       2.643032 [THz] =      88.162057 [cm-1]
- ( -0.084815  -0.024531     0.048968  -0.042490    -0.532137   0.000000   )
- ( -0.304361  -0.098893    -0.527169  -0.171288    -0.000000   0.000000   )
- (  0.084815  -0.024531    -0.048968  -0.042490     0.532137   0.000000   )
+     freq (    1) =       0.655495 [THz] =      21.864960 [cm-1]
+ ( -0.333484  -0.214529     0.192537  -0.371575     0.103264  -0.000000   )
+ (  0.009490  -0.029208    -0.005479   0.016863    -0.172792   0.531801   )
+ ( -0.333484   0.214529     0.192537   0.371575     0.103264   0.000000   )
+     freq (    2) =       1.208033 [THz] =      40.295638 [cm-1]
+ ( -0.277352   0.145728     0.160129   0.252409     0.357541   0.000000   )
+ (  0.159696  -0.491495    -0.092202   0.283764     0.035518  -0.109314   )
+ ( -0.277353  -0.145729     0.160130  -0.252409     0.357539   0.000000   )
+     freq (    3) =       1.257405 [THz] =      41.942508 [cm-1]
+ (  0.277477  -0.072480    -0.160202  -0.125539     0.481437   0.000000   )
+ ( -0.255679  -0.083074    -0.442849  -0.143891     0.000000   0.000000   )
+ ( -0.277476  -0.072480     0.160201  -0.125538    -0.481438   0.000000   )
+     freq (    4) =       1.527489 [THz] =      50.951551 [cm-1]
+ (  0.235411   0.229846    -0.135915   0.398105     0.076198   0.000000   )
+ ( -0.007450   0.022929     0.004301  -0.013238    -0.199597   0.614295   )
+ (  0.235411  -0.229846    -0.135914  -0.398105     0.076198   0.000000   )
+     freq (    5) =       1.973692 [THz] =      65.835292 [cm-1]
+ (  0.427873  -0.169453    -0.247032  -0.293501     0.308360  -0.000000   )
+ (  0.081096  -0.249589    -0.046821   0.144100    -0.002861   0.008805   )
+ (  0.427873   0.169453    -0.247032   0.293501     0.308360   0.000000   )
+     freq (    6) =       2.022770 [THz] =      67.472353 [cm-1]
+ ( -0.423309   0.207470     0.244397   0.359348     0.258393  -0.000000   )
+ ( -0.100060  -0.032512    -0.173310  -0.056312    -0.000000  -0.000000   )
+ (  0.423309   0.207469    -0.244397   0.359348    -0.258392   0.000000   )
+     freq (    7) =       2.383932 [THz] =      79.519401 [cm-1]
+ (  0.360358   0.279673    -0.208053   0.484408    -0.118038  -0.000000   )
+ ( -0.004971  -0.001615    -0.008610  -0.002798    -0.000000  -0.000000   )
+ ( -0.360359   0.279673     0.208053   0.484408     0.118038   0.000000   )
+     freq (    8) =       2.462921 [THz] =      82.154206 [cm-1]
+ ( -0.059838   0.023679     0.034548   0.041014     0.589168   0.000000   )
+ ( -0.141314   0.434919     0.081587  -0.251101     0.035093  -0.108007   )
+ ( -0.059838  -0.023679     0.034548  -0.041014     0.589168   0.000000   )
+     freq (    9) =       2.643381 [THz] =      88.173699 [cm-1]
+ ( -0.085118  -0.024496     0.049143  -0.042428    -0.532400   0.000000   )
+ ( -0.304108  -0.098811    -0.526730  -0.171145    -0.000000   0.000000   )
+ (  0.085118  -0.024496    -0.049143  -0.042428     0.532400   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2833      0.4907      0.0000
  **************************************************************************
-     freq (    1) =       0.642395 [THz] =      21.427988 [cm-1]
- ( -0.320435  -0.213245     0.185003  -0.369351     0.156333   0.000000   )
- (  0.010139  -0.047702    -0.005854   0.027540    -0.115826   0.544919   )
- ( -0.320435   0.213245     0.185003   0.369351     0.156333   0.000000   )
-     freq (    2) =       1.173038 [THz] =      39.128324 [cm-1]
- ( -0.294416   0.148449     0.169981   0.257121     0.304842   0.000001   )
- (  0.110908  -0.521778    -0.064033   0.301248     0.034350  -0.161602   )
- ( -0.294416  -0.148449     0.169981  -0.257121     0.304841   0.000000   )
-     freq (    3) =       1.248317 [THz] =      41.639385 [cm-1]
- (  0.292110  -0.039077    -0.168650  -0.067683     0.490801   0.000000   )
- ( -0.258086  -0.054857    -0.447018  -0.095017     0.000000   0.000000   )
- ( -0.292109  -0.039077     0.168650  -0.067682    -0.490801   0.000000   )
-     freq (    4) =       1.546257 [THz] =      51.577589 [cm-1]
- ( -0.181854  -0.252609     0.104994  -0.437532    -0.098453  -0.000000   )
- (  0.009150  -0.043047    -0.005283   0.024853     0.128056  -0.602455   )
- ( -0.181855   0.252609     0.104993   0.437532    -0.098453   0.000000   )
-     freq (    5) =       1.952852 [THz] =      65.140117 [cm-1]
- (  0.451101  -0.137492    -0.260443  -0.238143     0.312653  -0.000000   )
- (  0.059718  -0.280950    -0.034478   0.162206    -0.005179   0.024365   )
- (  0.451101   0.137492    -0.260443   0.238143     0.312653   0.000000   )
-     freq (    6) =       2.025506 [THz] =      67.563602 [cm-1]
- ( -0.440345   0.202897     0.254233   0.351427     0.238135  -0.000000   )
- ( -0.098023  -0.020835    -0.169780  -0.036088    -0.000000  -0.000000   )
- (  0.440345   0.202896    -0.254233   0.351427    -0.238135   0.000000   )
-     freq (    7) =       2.387561 [THz] =      79.640466 [cm-1]
- (  0.324537   0.284940    -0.187371   0.493530    -0.185923  -0.000000   )
- ( -0.010658  -0.002266    -0.018461  -0.003924    -0.000000  -0.000000   )
- ( -0.324537   0.284940     0.187371   0.493531     0.185923   0.000000   )
-     freq (    8) =       2.444230 [THz] =      81.530745 [cm-1]
- ( -0.064548   0.023384     0.037267   0.040502     0.598698   0.000000   )
- ( -0.087767   0.412912     0.050672  -0.238395     0.036033  -0.169524   )
- ( -0.064548  -0.023384     0.037267  -0.040502     0.598698   0.000000   )
-     freq (    9) =       2.692577 [THz] =      89.814699 [cm-1]
- ( -0.101201  -0.055081     0.058429  -0.095403    -0.510681   0.000000   )
- ( -0.319522  -0.067917    -0.553429  -0.117635    -0.000000   0.000000   )
- (  0.101201  -0.055081    -0.058429  -0.095403     0.510681   0.000000   )
+     freq (    1) =       0.646496 [THz] =      21.564787 [cm-1]
+ ( -0.320248  -0.212790     0.184895  -0.368563     0.156144  -0.000000   )
+ (  0.010115  -0.047588    -0.005840   0.027475    -0.116199   0.546676   )
+ ( -0.320248   0.212790     0.184895   0.368563     0.156144   0.000000   )
+     freq (    2) =       1.174289 [THz] =      39.170079 [cm-1]
+ ( -0.293485   0.148383     0.169443   0.257008     0.305309   0.000001   )
+ (  0.111101  -0.522689    -0.064145   0.301774     0.034172  -0.160767   )
+ ( -0.293485  -0.148384     0.169444  -0.257007     0.305308   0.000000   )
+     freq (    3) =       1.250192 [THz] =      41.701902 [cm-1]
+ (  0.291572  -0.038844    -0.168339  -0.067280     0.490855   0.000000   )
+ ( -0.258491  -0.054944    -0.447720  -0.095166     0.000000   0.000000   )
+ ( -0.291571  -0.038844     0.168339  -0.067279    -0.490856   0.000000   )
+     freq (    4) =       1.547302 [THz] =      51.612431 [cm-1]
+ ( -0.182625  -0.252905     0.105439  -0.438045    -0.097984  -0.000000   )
+ (  0.009338  -0.043929    -0.005391   0.025363     0.127740  -0.600970   )
+ ( -0.182625   0.252905     0.105438   0.438045    -0.097984   0.000000   )
+     freq (    5) =       1.954599 [THz] =      65.198407 [cm-1]
+ (  0.451481  -0.137730    -0.260663  -0.238556     0.311952  -0.000000   )
+ (  0.059555  -0.280184    -0.034384   0.161764    -0.005319   0.025024   )
+ (  0.451481   0.137730    -0.260663   0.238556     0.311952   0.000000   )
+     freq (    6) =       2.026963 [THz] =      67.612212 [cm-1]
+ ( -0.440868   0.202718     0.254535   0.351118     0.237717  -0.000000   )
+ ( -0.097714  -0.020770    -0.169245  -0.035974    -0.000000  -0.000000   )
+ (  0.440868   0.202718    -0.254535   0.351119    -0.237717   0.000000   )
+     freq (    7) =       2.389398 [THz] =      79.701742 [cm-1]
+ (  0.324182   0.285073    -0.187167   0.493760    -0.185918  -0.000000   )
+ ( -0.010794  -0.002294    -0.018695  -0.003974    -0.000000  -0.000000   )
+ ( -0.324182   0.285073     0.187166   0.493761     0.185918   0.000000   )
+     freq (    8) =       2.444848 [THz] =      81.551343 [cm-1]
+ ( -0.064771   0.023182     0.037395   0.040152     0.598930   0.000000   )
+ ( -0.087658   0.412400     0.050609  -0.238099     0.036053  -0.169618   )
+ ( -0.064771  -0.023182     0.037395  -0.040152     0.598930   0.000000   )
+     freq (    9) =       2.692867 [THz] =      89.824380 [cm-1]
+ ( -0.101518  -0.055131     0.058612  -0.095490    -0.510894   0.000000   )
+ ( -0.319278  -0.067865    -0.553006  -0.117545    -0.000000   0.000000   )
+ (  0.101518  -0.055131    -0.058612  -0.095490     0.510894   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2667      0.4619      0.0000
  **************************************************************************
-     freq (    1) =       0.625437 [THz] =      20.862322 [cm-1]
- ( -0.306367  -0.209375     0.176881  -0.362648     0.206816   0.000000   )
- (  0.006964  -0.066259    -0.004021   0.038254    -0.057967   0.551522   )
- ( -0.306367   0.209375     0.176881   0.362648     0.206816   0.000000   )
-     freq (    2) =       1.131186 [THz] =      37.732299 [cm-1]
- ( -0.307845   0.151166     0.177734   0.261827     0.248048   0.000001   )
- (  0.057373  -0.545862    -0.033124   0.315154     0.020839  -0.198265   )
- ( -0.307845  -0.151166     0.177735  -0.261827     0.248048   0.000000   )
-     freq (    3) =       1.235452 [THz] =      41.210253 [cm-1]
- (  0.301710  -0.005401    -0.174192  -0.009355     0.492331   0.000000   )
- ( -0.259456  -0.027270    -0.449391  -0.047233     0.000000  -0.000000   )
- ( -0.301709  -0.005401     0.174192  -0.009354    -0.492331   0.000000   )
-     freq (    4) =       1.570890 [THz] =      52.399238 [cm-1]
- ( -0.119385  -0.273224     0.068928  -0.473238    -0.103452  -0.000000   )
- (  0.008343  -0.079382    -0.004817   0.045831     0.060490  -0.575520   )
- ( -0.119386   0.273224     0.068927   0.473238    -0.103452   0.000000   )
-     freq (    5) =       1.934053 [THz] =      64.513067 [cm-1]
- (  0.473072  -0.097412    -0.273128  -0.168723     0.314985  -0.000000   )
- (  0.032133  -0.305724    -0.018552   0.176510    -0.005593   0.053218   )
- (  0.473072   0.097412    -0.273128   0.168723     0.314985   0.000000   )
-     freq (    6) =       2.027499 [THz] =      67.630078 [cm-1]
- ( -0.455665   0.199054     0.263078   0.344772     0.215125   0.000000   )
- ( -0.095368  -0.010024    -0.165182  -0.017361    -0.000000  -0.000000   )
- (  0.455665   0.199054    -0.263078   0.344772    -0.215124   0.000000   )
-     freq (    7) =       2.393708 [THz] =      79.845510 [cm-1]
- (  0.290581   0.283776    -0.167767   0.491515    -0.254407   0.000000   )
- ( -0.016913  -0.001778    -0.029295  -0.003079     0.000000  -0.000000   )
- ( -0.290581   0.283776     0.167767   0.491515     0.254407   0.000000   )
-     freq (    8) =       2.442391 [THz] =      81.469395 [cm-1]
- ( -0.067758   0.022947     0.039120   0.039745     0.604936  -0.000000   )
- ( -0.040195   0.382426     0.023206  -0.220794     0.024402  -0.232165   )
- ( -0.067758  -0.022947     0.039120  -0.039745     0.604936   0.000000   )
-     freq (    9) =       2.742579 [THz] =      91.482572 [cm-1]
- ( -0.113379  -0.085952     0.065459  -0.148873    -0.483907   0.000000   )
- ( -0.329203  -0.034601    -0.570197  -0.059930    -0.000000   0.000000   )
- (  0.113379  -0.085952    -0.065459  -0.148873     0.483907   0.000000   )
+     freq (    1) =       0.630091 [THz] =      21.017564 [cm-1]
+ ( -0.306364  -0.208838     0.176879  -0.361718     0.206793   0.000000   )
+ (  0.006972  -0.066333    -0.004025   0.038297    -0.058137   0.553141   )
+ ( -0.306364   0.208838     0.176879   0.361718     0.206793   0.000000   )
+     freq (    2) =       1.132475 [THz] =      37.775304 [cm-1]
+ ( -0.306889   0.151035     0.177183   0.261601     0.248442   0.000000   )
+ (  0.057481  -0.546890    -0.033187   0.315747     0.020832  -0.198205   )
+ ( -0.306889  -0.151036     0.177183  -0.261600     0.248442   0.000000   )
+     freq (    3) =       1.237249 [THz] =      41.270185 [cm-1]
+ (  0.301171  -0.005210    -0.173881  -0.009023     0.492387   0.000000   )
+ ( -0.259823  -0.027308    -0.450027  -0.047300     0.000000   0.000000   )
+ ( -0.301171  -0.005210     0.173881  -0.009023    -0.492387   0.000000   )
+     freq (    4) =       1.571783 [THz] =      52.429037 [cm-1]
+ ( -0.120002  -0.273572     0.069284  -0.473841    -0.103260  -0.000000   )
+ (  0.008372  -0.079657    -0.004834   0.045990     0.060319  -0.573888   )
+ ( -0.120003   0.273572     0.069283   0.473841    -0.103260   0.000000   )
+     freq (    5) =       1.935725 [THz] =      64.568838 [cm-1]
+ (  0.473464  -0.097717    -0.273354  -0.169251     0.314384  -0.000000   )
+ (  0.032036  -0.304801    -0.018496   0.175977    -0.005643   0.053689   )
+ (  0.473464   0.097717    -0.273354   0.169251     0.314384   0.000000   )
+     freq (    6) =       2.029076 [THz] =      67.682683 [cm-1]
+ ( -0.456145   0.198855     0.263355   0.344427     0.214746   0.000000   )
+ ( -0.095097  -0.009995    -0.164713  -0.017312    -0.000000  -0.000000   )
+ (  0.456145   0.198855    -0.263355   0.344427    -0.214746   0.000000   )
+     freq (    7) =       2.395529 [THz] =      79.906251 [cm-1]
+ (  0.290235   0.283873    -0.167567   0.491682    -0.254477  -0.000000   )
+ ( -0.017101  -0.001797    -0.029619  -0.003113    -0.000000  -0.000000   )
+ ( -0.290235   0.283873     0.167567   0.491682     0.254477   0.000000   )
+     freq (    8) =       2.443045 [THz] =      81.491215 [cm-1]
+ ( -0.067996   0.022756     0.039258   0.039415     0.605113  -0.000000   )
+ ( -0.040147   0.381975     0.023179  -0.220534     0.024406  -0.232208   )
+ ( -0.067996  -0.022756     0.039258  -0.039415     0.605113   0.000000   )
+     freq (    9) =       2.742835 [THz] =      91.491123 [cm-1]
+ ( -0.113682  -0.086092     0.065634  -0.149115    -0.484038   0.000000   )
+ ( -0.328966  -0.034576    -0.569786  -0.059887    -0.000000   0.000000   )
+ (  0.113682  -0.086092    -0.065634  -0.149115     0.484038   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2500      0.4330      0.0000
  **************************************************************************
-     freq (    1) =       0.600361 [THz] =      20.025878 [cm-1]
- ( -0.290897  -0.204491     0.167950  -0.354189     0.253084   0.000000   )
- (  0.000000  -0.082653    -0.000000   0.047720     0.000000   0.550089   )
- ( -0.290897   0.204491     0.167950   0.354189     0.253084   0.000000   )
-     freq (    2) =       1.082725 [THz] =      36.115820 [cm-1]
- (  0.320252  -0.153543    -0.184897  -0.265945    -0.191093  -0.000000   )
- ( -0.000001   0.559826     0.000000  -0.323215    -0.000000   0.216778   )
- (  0.320251   0.153544    -0.184898   0.265945    -0.191094   0.000000   )
-     freq (    3) =       1.217516 [THz] =      40.611949 [cm-1]
- ( -0.306348  -0.027882     0.176870  -0.048293    -0.486660  -0.000000   )
- (  0.259730   0.000000     0.449866  -0.000000    -0.000000   0.000000   )
- (  0.306348  -0.027881    -0.176870  -0.048293     0.486660   0.000000   )
-     freq (    4) =       1.594472 [THz] =      53.185859 [cm-1]
- ( -0.043803  -0.288368     0.025291  -0.499469    -0.093172  -0.000000   )
- (  0.000000  -0.133143    -0.000000   0.076870     0.000001  -0.537248   )
- ( -0.043804   0.288368     0.025289   0.499469    -0.093172   0.000000   )
-     freq (    5) =       1.919665 [THz] =      64.033116 [cm-1]
- (  0.489059  -0.046609    -0.282359  -0.080730     0.317029  -0.000000   )
- ( -0.000000  -0.317893     0.000000   0.183536     0.000000   0.095149   )
- (  0.489059   0.046609    -0.282358   0.080730     0.317029   0.000000   )
-     freq (    6) =       2.028009 [THz] =      67.647115 [cm-1]
- ( -0.469731   0.195602     0.271199   0.338794     0.189558   0.000000   )
- ( -0.091734  -0.000000    -0.158888  -0.000000    -0.000000   0.000000   )
- (  0.469731   0.195603    -0.271199   0.338794    -0.189558   0.000000   )
-     freq (    7) =       2.399504 [THz] =      80.038826 [cm-1]
- (  0.259676   0.276916    -0.149924   0.479633    -0.319971   0.000000   )
- ( -0.022126  -0.000000    -0.038322   0.000000     0.000000   0.000000   )
- ( -0.259676   0.276916     0.149924   0.479633     0.319971   0.000000   )
-     freq (    8) =       2.457093 [THz] =      81.959812 [cm-1]
- ( -0.069941   0.022204     0.040380   0.038459     0.607070  -0.000000   )
- (  0.000000   0.346749    -0.000000  -0.200196    -0.000000  -0.292624   )
- ( -0.069941  -0.022204     0.040380  -0.038459     0.607071   0.000000   )
-     freq (    9) =       2.792623 [THz] =      93.151871 [cm-1]
- ( -0.121094  -0.114804     0.069914  -0.198846    -0.453167   0.000000   )
- ( -0.333443   0.000000    -0.577540   0.000000    -0.000000   0.000000   )
- (  0.121094  -0.114804    -0.069914  -0.198847     0.453167   0.000000   )
+     freq (    1) =       0.605212 [THz] =      20.187704 [cm-1]
+ ( -0.290980  -0.203943     0.167998  -0.353239     0.253195   0.000000   )
+ (  0.000000  -0.082863    -0.000000   0.047841     0.000000   0.551455   )
+ ( -0.290980   0.203943     0.167998   0.353239     0.253195   0.000000   )
+     freq (    2) =       1.084094 [THz] =      36.161498 [cm-1]
+ (  0.319362  -0.153274    -0.184383  -0.265479    -0.191277  -0.000000   )
+ ( -0.000001   0.560993     0.000000  -0.323889    -0.000000   0.217456   )
+ (  0.319361   0.153275    -0.184384   0.265479    -0.191277   0.000000   )
+     freq (    3) =       1.219229 [THz] =      40.669087 [cm-1]
+ ( -0.305810  -0.028027     0.176560  -0.048545    -0.486725  -0.000000   )
+ (  0.260060   0.000000     0.450438  -0.000000    -0.000000   0.000000   )
+ (  0.305810  -0.028027    -0.176560  -0.048545     0.486725   0.000000   )
+     freq (    4) =       1.595581 [THz] =      53.222856 [cm-1]
+ ( -0.044120  -0.288790     0.025473  -0.500199    -0.093060  -0.000000   )
+ (  0.000000  -0.132640    -0.000000   0.076580     0.000001  -0.535568   )
+ ( -0.044120   0.288790     0.025472   0.500199    -0.093060   0.000000   )
+     freq (    5) =       1.921177 [THz] =      64.083554 [cm-1]
+ (  0.489495  -0.046894    -0.282610  -0.081222     0.316539  -0.000000   )
+ ( -0.000000  -0.316989     0.000000   0.183014     0.000000   0.095338   )
+ (  0.489495   0.046894    -0.282610   0.081223     0.316539   0.000000   )
+     freq (    6) =       2.029761 [THz] =      67.705535 [cm-1]
+ ( -0.470130   0.195428     0.271429   0.338492     0.189178   0.000000   )
+ ( -0.091505  -0.000000    -0.158490  -0.000000    -0.000000   0.000000   )
+ (  0.470130   0.195429    -0.271430   0.338492    -0.189178   0.000000   )
+     freq (    7) =       2.401258 [THz] =      80.097355 [cm-1]
+ (  0.259421   0.276950    -0.149777   0.479691    -0.320101   0.000000   )
+ ( -0.022344  -0.000000    -0.038700   0.000000     0.000000   0.000000   )
+ ( -0.259421   0.276950     0.149777   0.479691     0.320101   0.000000   )
+     freq (    8) =       2.457774 [THz] =      81.982500 [cm-1]
+ ( -0.070156   0.022092     0.040504   0.038265     0.607219  -0.000000   )
+ (  0.000000   0.346362    -0.000000  -0.199972    -0.000000  -0.292549   )
+ ( -0.070156  -0.022092     0.040504  -0.038265     0.607219   0.000000   )
+     freq (    9) =       2.792877 [THz] =      93.160336 [cm-1]
+ ( -0.121364  -0.115007     0.070069  -0.199199    -0.453207   0.000000   )
+ ( -0.333210   0.000000    -0.577137   0.000000    -0.000000   0.000000   )
+ (  0.121363  -0.115007    -0.070069  -0.199199     0.453207   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2333      0.4041      0.0000
  **************************************************************************
-     freq (    1) =       0.567444 [THz] =      18.927901 [cm-1]
- (  0.273172   0.199548    -0.157716   0.345627    -0.294337   0.000000   )
- (  0.009924   0.094417    -0.005729  -0.054511    -0.056982  -0.542142   )
- (  0.273172  -0.199548    -0.157716  -0.345627    -0.294337   0.000000   )
-     freq (    2) =       1.029378 [THz] =      34.336366 [cm-1]
- (  0.333604  -0.154600    -0.192606  -0.267776    -0.138254  -0.000000   )
- (  0.059088   0.562189    -0.034115  -0.324580     0.022834   0.217254   )
- (  0.333603   0.154601    -0.192606   0.267776    -0.138254   0.000000   )
-     freq (    3) =       1.194646 [THz] =      39.849109 [cm-1]
- ( -0.305734  -0.060501     0.176516  -0.104790    -0.474432   0.000000   )
- (  0.258998  -0.027221     0.448598  -0.047150    -0.000000   0.000000   )
- (  0.305734  -0.060500    -0.176516  -0.104790     0.474432   0.000000   )
-     freq (    4) =       1.611873 [THz] =      53.766282 [cm-1]
- ( -0.042743   0.293795     0.024676   0.508868     0.072754   0.000000   )
- (  0.020947   0.199295    -0.012093  -0.115063     0.051258   0.487695   )
- ( -0.042742  -0.293795     0.024678  -0.508868     0.072754   0.000000   )
-     freq (    5) =       1.913991 [THz] =      63.843865 [cm-1]
- (  0.492066   0.013255    -0.284094   0.022958     0.317728  -0.000000   )
- ( -0.032683  -0.310956     0.018869   0.179531     0.015027   0.142970   )
- (  0.492066  -0.013255    -0.284094  -0.022958     0.317728   0.000000   )
-     freq (    6) =       2.027647 [THz] =      67.635025 [cm-1]
- ( -0.483539   0.191693     0.279171   0.332022     0.161505   0.000000   )
- ( -0.086657   0.009108    -0.150094   0.015775    -0.000000   0.000000   )
- (  0.483539   0.191694    -0.279172   0.332022    -0.161505   0.000000   )
-     freq (    7) =       2.404250 [THz] =      80.197151 [cm-1]
- (  0.232010   0.265787    -0.133951   0.460356    -0.379993   0.000000   )
- ( -0.025006   0.002628    -0.043311   0.004552     0.000000   0.000000   )
- ( -0.232010   0.265787     0.133951   0.460356     0.379992   0.000000   )
-     freq (    8) =       2.487778 [THz] =      82.983343 [cm-1]
- ( -0.071489   0.020696     0.041274   0.035847     0.605236  -0.000000   )
- (  0.032387   0.308142    -0.018699  -0.177906    -0.036558  -0.347829   )
- ( -0.071489  -0.020696     0.041274  -0.035847     0.605237   0.000000   )
-     freq (    9) =       2.840919 [THz] =      94.762849 [cm-1]
- ( -0.124474  -0.140074     0.071865  -0.242615    -0.420981   0.000000   )
- ( -0.332558   0.034953    -0.576008   0.060541     0.000000   0.000000   )
- (  0.124474  -0.140074    -0.071865  -0.242615     0.420981   0.000000   )
+     freq (    1) =       0.572012 [THz] =      19.080262 [cm-1]
+ (  0.273139   0.199125    -0.157697   0.344895    -0.294483   0.000000   )
+ (  0.009936   0.094538    -0.005737  -0.054581    -0.057096  -0.543230   )
+ (  0.273139  -0.199125    -0.157697  -0.344895    -0.294483   0.000000   )
+     freq (    2) =       1.030801 [THz] =      34.383835 [cm-1]
+ (  0.332907  -0.154128    -0.192204  -0.266958    -0.138289  -0.000000   )
+ (  0.059225   0.563492    -0.034194  -0.325332     0.022932   0.218181   )
+ (  0.332906   0.154129    -0.192204   0.266957    -0.138290   0.000000   )
+     freq (    3) =       1.196293 [THz] =      39.904044 [cm-1]
+ ( -0.305204  -0.060603     0.176210  -0.104968    -0.474505   0.000000   )
+ (  0.259296  -0.027253     0.449114  -0.047204    -0.000000   0.000000   )
+ (  0.305205  -0.060603    -0.176210  -0.104967     0.474505   0.000000   )
+     freq (    4) =       1.613451 [THz] =      53.818919 [cm-1]
+ ( -0.043095   0.294232     0.024880   0.509626     0.072374   0.000000   )
+ (  0.020844   0.198323    -0.012034  -0.114502     0.051097   0.486165   )
+ ( -0.043094  -0.294232     0.024881  -0.509626     0.072374   0.000000   )
+     freq (    5) =       1.915398 [THz] =      63.890799 [cm-1]
+ (  0.492501   0.013238    -0.284345   0.022930     0.317294  -0.000000   )
+ ( -0.032602  -0.310183     0.018823   0.179084     0.015049   0.143179   )
+ (  0.492501  -0.013238    -0.284345  -0.022929     0.317294   0.000000   )
+     freq (    6) =       2.029593 [THz] =      67.699928 [cm-1]
+ ( -0.483851   0.191561     0.279350   0.331794     0.161093   0.000000   )
+ ( -0.086467   0.009088    -0.149764   0.015741    -0.000000   0.000000   )
+ (  0.483850   0.191562    -0.279351   0.331793    -0.161093   0.000000   )
+     freq (    7) =       2.405901 [THz] =      80.252222 [cm-1]
+ (  0.231886   0.265757    -0.133879   0.460304    -0.380147   0.000000   )
+ ( -0.025227   0.002651    -0.043693   0.004592     0.000000   0.000000   )
+ ( -0.231886   0.265757     0.133879   0.460304     0.380147   0.000000   )
+     freq (    8) =       2.488470 [THz] =      83.006408 [cm-1]
+ ( -0.071630   0.020705     0.041356   0.035863     0.605398  -0.000000   )
+ (  0.032351   0.307801    -0.018678  -0.177709    -0.036534  -0.347594   )
+ ( -0.071631  -0.020705     0.041356  -0.035863     0.605398   0.000000   )
+     freq (    9) =       2.841194 [THz] =      94.772041 [cm-1]
+ ( -0.124700  -0.140303     0.071995  -0.243012    -0.420950   0.000000   )
+ ( -0.332331   0.034929    -0.575614   0.060500     0.000000   0.000000   )
+ (  0.124700  -0.140303    -0.071996  -0.243012     0.420950   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2167      0.3753      0.0000
  **************************************************************************
-     freq (    1) =       0.527764 [THz] =      17.604315 [cm-1]
- (  0.252589   0.194933    -0.145832   0.337633    -0.330901   0.000000   )
- (  0.021217   0.099817    -0.012250  -0.057630    -0.112541  -0.529464   )
- (  0.252589  -0.194933    -0.145833  -0.337633    -0.330901   0.000000   )
-     freq (    2) =       0.972604 [THz] =      32.442592 [cm-1]
- ( -0.349055   0.153366     0.201527   0.265639     0.092926   0.000000   )
- ( -0.117619  -0.553360     0.067908   0.319482    -0.043079  -0.202672   )
- ( -0.349054  -0.153367     0.201527  -0.265639     0.092927   0.000000   )
-     freq (    3) =       1.166510 [THz] =      38.910594 [cm-1]
- (  0.299784   0.092250    -0.173080   0.159782     0.456142  -0.000000   )
- ( -0.257001   0.054627    -0.445138   0.094617     0.000000  -0.000000   )
- ( -0.299784   0.092250     0.173081   0.159781    -0.456142   0.000000   )
-     freq (    4) =       1.621766 [THz] =      54.096299 [cm-1]
- (  0.129476  -0.287212    -0.074752  -0.497467    -0.050689  -0.000000   )
- ( -0.056392  -0.265306     0.032558   0.153175    -0.091135  -0.428760   )
- (  0.129475   0.287212    -0.074753   0.497466    -0.050689   0.000000   )
-     freq (    5) =       1.918447 [THz] =      63.992495 [cm-1]
- (  0.478051   0.074500    -0.276003   0.129039     0.315029  -0.000000   )
- ( -0.060473  -0.284504     0.034914   0.164258     0.038836   0.182707   )
- (  0.478051  -0.074500    -0.276003  -0.129038     0.315029   0.000000   )
-     freq (    6) =       2.027002 [THz] =      67.613511 [cm-1]
- ( -0.497833   0.186293     0.287423   0.322671     0.131756   0.000000   )
- ( -0.079973   0.016999    -0.138517   0.029442    -0.000000   0.000000   )
- (  0.497832   0.186295    -0.287424   0.322670    -0.131756   0.000000   )
-     freq (    7) =       2.407879 [THz] =      80.318197 [cm-1]
- (  0.207089   0.251934    -0.119563   0.436362    -0.433175   0.000000   )
- ( -0.024910   0.005295    -0.043145   0.009171     0.000000   0.000000   )
- ( -0.207089   0.251934     0.119563   0.436362     0.433174   0.000000   )
-     freq (    8) =       2.533337 [THz] =      84.503034 [cm-1]
- ( -0.072288   0.018009     0.041735   0.031192     0.600110  -0.000000   )
- (  0.056981   0.268072    -0.032898  -0.154772    -0.083956  -0.394983   )
- ( -0.072288  -0.018009     0.041736  -0.031192     0.600110   0.000000   )
-     freq (    9) =       2.884699 [THz] =      96.223208 [cm-1]
- ( -0.123905  -0.161224     0.071537  -0.279247    -0.389865   0.000000   )
- ( -0.327031   0.069513    -0.566435   0.120399     0.000000  -0.000000   )
- (  0.123905  -0.161224    -0.071537  -0.279247     0.389865   0.000000   )
+     freq (    1) =       0.531564 [THz] =      17.731058 [cm-1]
+ (  0.252189   0.194779    -0.145601   0.337367    -0.330996   0.000000   )
+ (  0.021161   0.099553    -0.012217  -0.057477    -0.112727  -0.530336   )
+ (  0.252189  -0.194779    -0.145601  -0.337367    -0.330996   0.000000   )
+     freq (    2) =       0.974025 [THz] =      32.489963 [cm-1]
+ ( -0.348667   0.152640     0.201302   0.264381     0.093082   0.000000   )
+ ( -0.117924  -0.554791     0.068084   0.320309    -0.043196  -0.203222   )
+ ( -0.348666  -0.152641     0.201303  -0.264380     0.093083   0.000000   )
+     freq (    3) =       1.168114 [THz] =      38.964078 [cm-1]
+ (  0.299281   0.092312    -0.172790   0.159890     0.456213  -0.000000   )
+ ( -0.257271   0.054684    -0.445607   0.094717     0.000000  -0.000000   )
+ ( -0.299282   0.092312     0.172790   0.159889    -0.456213   0.000000   )
+     freq (    4) =       1.623763 [THz] =      54.162910 [cm-1]
+ (  0.130805  -0.287459    -0.075520  -0.497894    -0.049839  -0.000000   )
+ ( -0.056187  -0.264340     0.032439   0.152617    -0.090856  -0.427447   )
+ (  0.130805   0.287459    -0.075521   0.497894    -0.049839   0.000000   )
+     freq (    5) =       1.919995 [THz] =      64.044130 [cm-1]
+ (  0.478227   0.074955    -0.276105   0.129827     0.314553  -0.000000   )
+ ( -0.060304  -0.283708     0.034817   0.163799     0.038967   0.183325   )
+ (  0.478227  -0.074955    -0.276105  -0.129827     0.314554   0.000000   )
+     freq (    6) =       2.029119 [THz] =      67.684110 [cm-1]
+ ( -0.498069   0.186193     0.287559   0.322498     0.131323   0.000000   )
+ ( -0.079820   0.016966    -0.138253   0.029386    -0.000000   0.000000   )
+ (  0.498068   0.186195    -0.287560   0.322497    -0.131323   0.000000   )
+     freq (    7) =       2.409417 [THz] =      80.369486 [cm-1]
+ (  0.207079   0.251864    -0.119557   0.436241    -0.433318   0.000000   )
+ ( -0.025114   0.005338    -0.043498   0.009246     0.000000   0.000000   )
+ ( -0.207079   0.251864     0.119557   0.436241     0.433318   0.000000   )
+     freq (    8) =       2.534020 [THz] =      84.525808 [cm-1]
+ ( -0.072330   0.018142     0.041760   0.031423     0.600313  -0.000000   )
+ (  0.056915   0.267766    -0.032860  -0.154595    -0.083876  -0.394604   )
+ ( -0.072331  -0.018142     0.041760  -0.031423     0.600313   0.000000   )
+     freq (    9) =       2.885008 [THz] =      96.233519 [cm-1]
+ ( -0.124085  -0.161453     0.071640  -0.279644    -0.389795   0.000000   )
+ ( -0.326811   0.069466    -0.566054   0.120319     0.000000  -0.000000   )
+ (  0.124085  -0.161453    -0.071641  -0.279644     0.389795   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2000      0.3464      0.0000
  **************************************************************************
-     freq (    1) =       0.482757 [THz] =      16.103024 [cm-1]
- ( -0.229156  -0.190368     0.132303  -0.329728     0.363736  -0.000000   )
- ( -0.031994  -0.098469     0.018472   0.056851     0.166739   0.513170   )
- ( -0.229156   0.190368     0.132303   0.329728     0.363736   0.000000   )
-     freq (    2) =       0.913367 [THz] =      30.466627 [cm-1]
- ( -0.366537   0.149268     0.211620   0.258542     0.056852   0.000000   )
- ( -0.173851  -0.535061     0.100373   0.308918    -0.057813  -0.177930   )
- ( -0.366536  -0.149270     0.211620  -0.258541     0.056853   0.000000   )
-     freq (    3) =       1.132325 [THz] =      37.770294 [cm-1]
- ( -0.288626  -0.122879     0.166638  -0.212833    -0.432187   0.000000   )
- (  0.253188  -0.082265     0.438535  -0.142489    -0.000000   0.000000   )
- (  0.288627  -0.122879    -0.166639  -0.212833     0.432187   0.000000   )
-     freq (    4) =       1.627622 [THz] =      54.291621 [cm-1]
- (  0.205738  -0.270937    -0.118782  -0.469279    -0.033670  -0.000000   )
- ( -0.103759  -0.319339     0.059905   0.184371    -0.118589  -0.364981   )
- (  0.205737   0.270938    -0.118783   0.469278    -0.033670   0.000000   )
-     freq (    5) =       1.930190 [THz] =      64.384205 [cm-1]
- (  0.450289   0.129317    -0.259975   0.223985     0.308479  -0.000000   )
- ( -0.079812  -0.245636     0.046080   0.141818     0.066464   0.204555   )
- (  0.450289  -0.129317    -0.259975  -0.223985     0.308479   0.000000   )
-     freq (    6) =       2.026673 [THz] =      67.602545 [cm-1]
- (  0.512964  -0.178442    -0.296159  -0.309073    -0.101843  -0.000000   )
- (  0.071859  -0.023348     0.124464  -0.040440     0.000000  -0.000000   )
- ( -0.512964  -0.178444     0.296160  -0.309071     0.101843   0.000000   )
-     freq (    7) =       2.410954 [THz] =      80.420754 [cm-1]
- (  0.183922   0.236652    -0.106188   0.409894    -0.479387   0.000000   )
- ( -0.021975   0.007140    -0.038062   0.012367     0.000000   0.000000   )
- ( -0.183922   0.236652     0.106188   0.409894     0.479387   0.000000   )
-     freq (    8) =       2.592453 [THz] =      86.474912 [cm-1]
- ( -0.071816   0.013964     0.041463   0.024186     0.592638  -0.000000   )
- (  0.073900   0.227441    -0.042666  -0.131313    -0.140252  -0.431650   )
- ( -0.071816  -0.013963     0.041463  -0.024186     0.592639   0.000000   )
-     freq (    9) =       2.921149 [THz] =      97.439051 [cm-1]
- ( -0.119810  -0.178581     0.069172  -0.309312    -0.361401   0.000000   )
- ( -0.317349   0.103113    -0.549665   0.178597     0.000000  -0.000000   )
- (  0.119809  -0.178581    -0.069172  -0.309312     0.361401   0.000000   )
+     freq (    1) =       0.485446 [THz] =      16.192727 [cm-1]
+ ( -0.228204  -0.190550     0.131753  -0.330042     0.363750  -0.000000   )
+ ( -0.031725  -0.097638     0.018316   0.056372     0.166976   0.513899   )
+ ( -0.228204   0.190550     0.131754   0.330042     0.363750   0.000000   )
+     freq (    2) =       0.914768 [THz] =      30.513389 [cm-1]
+ ( -0.366462   0.148294     0.211576   0.256854     0.057444   0.000000   )
+ ( -0.174349  -0.536597     0.100661   0.309804    -0.057736  -0.177694   )
+ ( -0.366460  -0.148296     0.211577  -0.256854     0.057445   0.000000   )
+     freq (    3) =       1.133907 [THz] =      37.823077 [cm-1]
+ ( -0.288179  -0.122900     0.166380  -0.212869    -0.432243   0.000000   )
+ (  0.253434  -0.082345     0.438960  -0.142627    -0.000000   0.000000   )
+ (  0.288180  -0.122899    -0.166381  -0.212868     0.432243   0.000000   )
+     freq (    4) =       1.629758 [THz] =      54.362868 [cm-1]
+ (  0.207829  -0.270815    -0.119989  -0.469066    -0.032516  -0.000000   )
+ ( -0.103502  -0.318548     0.059757   0.183914    -0.118235  -0.363892   )
+ (  0.207829   0.270815    -0.119991   0.469066    -0.032516   0.000000   )
+     freq (    5) =       1.932145 [THz] =      64.449421 [cm-1]
+ (  0.449994   0.130115    -0.259804   0.225368     0.307926  -0.000000   )
+ ( -0.079487  -0.244635     0.045892   0.141240     0.066790   0.205560   )
+ (  0.449994  -0.130116    -0.259805  -0.225367     0.307927   0.000000   )
+     freq (    6) =       2.028894 [THz] =      67.676606 [cm-1]
+ (  0.513147  -0.178348    -0.296264  -0.308910    -0.101448  -0.000000   )
+ (  0.071747  -0.023312     0.124270  -0.040378     0.000000  -0.000000   )
+ ( -0.513146  -0.178350     0.296266  -0.308909     0.101448   0.000000   )
+     freq (    7) =       2.412394 [THz] =      80.468786 [cm-1]
+ (  0.183964   0.236576    -0.106212   0.409761    -0.479498   0.000000   )
+ ( -0.022157   0.007199    -0.038378   0.012470     0.000000   0.000000   )
+ ( -0.183964   0.236576     0.106212   0.409761     0.479498   0.000000   )
+     freq (    8) =       2.593105 [THz] =      86.496675 [cm-1]
+ ( -0.071779   0.014183     0.041442   0.024566     0.592880  -0.000000   )
+ (  0.073814   0.227177    -0.042617  -0.131161    -0.140105  -0.431197   )
+ ( -0.071779  -0.014183     0.041442  -0.024565     0.592880   0.000000   )
+     freq (    9) =       2.921494 [THz] =      97.450537 [cm-1]
+ ( -0.119944  -0.178801     0.069250  -0.309692    -0.361319   0.000000   )
+ ( -0.317137   0.103044    -0.549298   0.178478     0.000000  -0.000000   )
+ (  0.119944  -0.178800    -0.069250  -0.309692     0.361319   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1833      0.3175      0.0000
  **************************************************************************
-     freq (    1) =       0.433918 [THz] =      14.473933 [cm-1]
- ( -0.203628  -0.185094     0.117565  -0.320592     0.393844  -0.000000   )
- ( -0.040694  -0.091400     0.023495   0.052770     0.219704   0.493464   )
- ( -0.203628   0.185094     0.117565   0.320592     0.393845   0.000000   )
-     freq (    2) =       0.852000 [THz] =      28.419664 [cm-1]
- (  0.385027  -0.142290    -0.222295  -0.246455    -0.029894  -0.000000   )
- (  0.226778   0.509356    -0.130931  -0.294076     0.066116   0.148500   )
- (  0.385026   0.142292    -0.222295   0.246454    -0.029895   0.000000   )
-     freq (    3) =       1.090980 [THz] =      36.391189 [cm-1]
- ( -0.272622  -0.151998     0.157398  -0.263268    -0.403029   0.000000   )
- (  0.246874  -0.109915     0.427599  -0.190380    -0.000000   0.000000   )
- (  0.272623  -0.151998    -0.157399  -0.263268     0.403029   0.000000   )
-     freq (    4) =       1.634155 [THz] =      54.509539 [cm-1]
- ( -0.269389   0.248646     0.155531   0.430669     0.022332   0.000000   )
- (  0.158799   0.356671    -0.091683  -0.205924     0.133443   0.299720   )
- ( -0.269388  -0.248647     0.155533  -0.430668     0.022332   0.000000   )
-     freq (    5) =       1.944882 [THz] =      64.874272 [cm-1]
- ( -0.414107  -0.175661     0.239085  -0.304255    -0.298912   0.000000   )
- (  0.089795   0.201683    -0.051843  -0.116442    -0.092901  -0.208660   )
- ( -0.414106   0.175662     0.239085   0.304255    -0.298912   0.000000   )
-     freq (    6) =       2.027240 [THz] =      67.621431 [cm-1]
- (  0.528865  -0.167454    -0.305339  -0.290042    -0.073792  -0.000000   )
- (  0.062827  -0.027973     0.108821  -0.048450     0.000000  -0.000000   )
- ( -0.528864  -0.167457     0.305340  -0.290040     0.073792   0.000000   )
-     freq (    7) =       2.414468 [THz] =      80.537981 [cm-1]
- (  0.161310   0.220793    -0.093132   0.382424    -0.519247   0.000000   )
- ( -0.016974   0.007557    -0.029400   0.013090     0.000000   0.000000   )
- ( -0.161310   0.220793     0.093132   0.382424     0.519247   0.000000   )
-     freq (    8) =       2.663815 [THz] =      88.855319 [cm-1]
- ( -0.069461   0.008689     0.040103   0.015050     0.583786  -0.000000   )
- (  0.083289   0.187070    -0.048087  -0.108005    -0.202964  -0.455865   )
- ( -0.069461  -0.008689     0.040103  -0.015050     0.583786   0.000000   )
-     freq (    9) =       2.948451 [THz] =      98.349722 [cm-1]
- ( -0.112484  -0.192955     0.064943  -0.334208    -0.335908   0.000000   )
- ( -0.303930   0.135318    -0.526422   0.234378     0.000000  -0.000000   )
- (  0.112484  -0.192955    -0.064943  -0.334208     0.335908   0.000000   )
+     freq (    1) =       0.435502 [THz] =      14.526785 [cm-1]
+ ( -0.202174  -0.185535     0.116725  -0.321356     0.393795  -0.000000   )
+ ( -0.040123  -0.090118     0.023165   0.052030     0.219974   0.494069   )
+ ( -0.202174   0.185535     0.116725   0.321356     0.393795   0.000000   )
+     freq (    2) =       0.853465 [THz] =      28.468540 [cm-1]
+ (  0.385096  -0.141187    -0.222335  -0.244546    -0.031033  -0.000000   )
+ (  0.227478   0.510928    -0.131335  -0.294984     0.065684   0.147530   )
+ (  0.385095   0.141190    -0.222336   0.244545    -0.031034   0.000000   )
+     freq (    3) =       1.092578 [THz] =      36.444465 [cm-1]
+ ( -0.272263  -0.151971     0.157191  -0.263222    -0.403066   0.000000   )
+ (  0.247097  -0.110014     0.427985  -0.190552    -0.000000   0.000000   )
+ (  0.272264  -0.151971    -0.157192  -0.263221     0.403066   0.000000   )
+     freq (    4) =       1.636131 [THz] =      54.575452 [cm-1]
+ ( -0.271647   0.248212     0.156834   0.429917     0.021243   0.000000   )
+ (  0.158470   0.355932    -0.091493  -0.205498     0.133074   0.298890   )
+ ( -0.271646  -0.248213     0.156836  -0.429916     0.021243   0.000000   )
+     freq (    5) =       1.947291 [THz] =      64.954629 [cm-1]
+ ( -0.413466  -0.176466     0.238715  -0.305649    -0.298366   0.000000   )
+ (  0.089292   0.200552    -0.051552  -0.115789    -0.093369  -0.209711   )
+ ( -0.413466   0.176467     0.238715   0.305649    -0.298366   0.000000   )
+     freq (    6) =       2.029464 [THz] =      67.695638 [cm-1]
+ (  0.529011  -0.167345    -0.305424  -0.289852    -0.073517  -0.000000   )
+ (  0.062763  -0.027944     0.108709  -0.048400     0.000000  -0.000000   )
+ ( -0.529010  -0.167347     0.305425  -0.289851     0.073517   0.000000   )
+     freq (    7) =       2.415839 [THz] =      80.583714 [cm-1]
+ (  0.161324   0.220738    -0.093140   0.382330    -0.519321   0.000000   )
+ ( -0.017142   0.007632    -0.029691   0.013219     0.000000   0.000000   )
+ ( -0.161324   0.220738     0.093140   0.382330     0.519320   0.000000   )
+     freq (    8) =       2.664423 [THz] =      88.875572 [cm-1]
+ ( -0.069394   0.008930     0.040065   0.015467     0.584038  -0.000000   )
+ (  0.083198   0.186865    -0.048034  -0.107887    -0.202771  -0.455431   )
+ ( -0.069394  -0.008930     0.040065  -0.015467     0.584038   0.000000   )
+     freq (    9) =       2.948828 [THz] =      98.362300 [cm-1]
+ ( -0.112575  -0.193167     0.064995  -0.334576    -0.335825   0.000000   )
+ ( -0.303724   0.135227    -0.526066   0.234220     0.000000  -0.000000   )
+ (  0.112575  -0.193167    -0.064995  -0.334576     0.335825   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1667      0.2887      0.0000
  **************************************************************************
-     freq (    1) =       0.382593 [THz] =      12.761943 [cm-1]
- ( -0.177255  -0.178260     0.102338  -0.308755     0.421904  -0.000000   )
- ( -0.046470  -0.080488     0.026829   0.046470     0.271329   0.469956   )
- ( -0.177255   0.178260     0.102339   0.308755     0.421904   0.000000   )
-     freq (    2) =       0.788177 [THz] =      26.290747 [cm-1]
- ( -0.403260   0.132872     0.232822   0.230143     0.010585   0.000000   )
- ( -0.275912  -0.477896     0.159298   0.275913    -0.068682  -0.118961   )
- ( -0.403259  -0.132874     0.232822  -0.230143     0.010586   0.000000   )
-     freq (    3) =       1.041222 [THz] =      34.731439 [cm-1]
- (  0.252394   0.179065    -0.145719   0.310150     0.369383  -0.000000   )
- ( -0.237457   0.137095    -0.411287   0.237457     0.000000  -0.000000   )
- ( -0.252394   0.179065     0.145720   0.310149    -0.369383   0.000000   )
-     freq (    4) =       1.643463 [THz] =      54.820028 [cm-1]
- (  0.323548  -0.221913    -0.186798  -0.384368    -0.013607  -0.000000   )
- ( -0.217807  -0.377257     0.125751   0.217809    -0.135544  -0.234771   )
- (  0.323546   0.221916    -0.186802   0.384367    -0.013607   0.000000   )
-     freq (    5) =       1.959880 [THz] =      65.374569 [cm-1]
- ( -0.371780  -0.215188     0.214647  -0.372718    -0.286822   0.000000   )
- (  0.090172   0.156181    -0.052061  -0.090171    -0.115178  -0.199495   )
- ( -0.371780   0.215189     0.214648   0.372717    -0.286822   0.000000   )
-     freq (    6) =       2.029149 [THz] =      67.685117 [cm-1]
- ( -0.545058   0.153095     0.314689   0.265169     0.049642   0.000000   )
- ( -0.053617   0.030956    -0.092867   0.053617     0.000000   0.000000   )
- (  0.545057   0.153096    -0.314689   0.265168    -0.049642   0.000000   )
-     freq (    7) =       2.419563 [THz] =      80.707939 [cm-1]
- (  0.138201   0.204686    -0.079790   0.354526    -0.553736   0.000000   )
- ( -0.011050   0.006380    -0.019140   0.011050     0.000000   0.000000   )
- ( -0.138201   0.204686     0.079790   0.354526     0.553736   0.000000   )
-     freq (    8) =       2.746102 [THz] =      91.600090 [cm-1]
- ( -0.064856   0.002580     0.037444   0.004469     0.574388  -0.000000   )
- (  0.085492   0.148076    -0.049359  -0.085492    -0.269215  -0.466294   )
- ( -0.064856  -0.002580     0.037445  -0.004469     0.574388   0.000000   )
-     freq (    9) =       2.966513 [THz] =      98.952213 [cm-1]
- ( -0.102100  -0.205284     0.058948  -0.355563    -0.312558   0.000000   )
- ( -0.287125   0.165772    -0.497315   0.287125     0.000000  -0.000000   )
- (  0.102100  -0.205284    -0.058948  -0.355563     0.312558   0.000000   )
+     freq (    1) =       0.383676 [THz] =      12.798056 [cm-1]
+ (  0.175719   0.178731    -0.101451   0.309571    -0.421835   0.000000   )
+ (  0.045743   0.079230    -0.026410  -0.045743    -0.271594  -0.470415   )
+ (  0.175719  -0.178731    -0.101451  -0.309571    -0.421835   0.000000   )
+     freq (    2) =       0.789885 [THz] =      26.347725 [cm-1]
+ (  0.403179  -0.131897    -0.232774  -0.228456    -0.011952  -0.000000   )
+ (  0.276772   0.479387    -0.159795  -0.276774     0.068024   0.117821   )
+ (  0.403177   0.131900    -0.232775   0.228455    -0.011953   0.000000   )
+     freq (    3) =       1.042902 [THz] =      34.787453 [cm-1]
+ (  0.252138   0.178990    -0.145572   0.310020     0.369410  -0.000000   )
+ ( -0.237662   0.137214    -0.411642   0.237662     0.000000  -0.000000   )
+ ( -0.252139   0.178990     0.145573   0.310019    -0.369410   0.000000   )
+     freq (    4) =       1.645102 [THz] =      54.874694 [cm-1]
+ ( -0.325399   0.221443     0.187867   0.383554     0.012877   0.000000   )
+ (  0.217312   0.376399    -0.125465  -0.217314     0.135223   0.234216   )
+ ( -0.325398  -0.221446     0.187871  -0.383552     0.012877   0.000000   )
+     freq (    5) =       1.962492 [THz] =      65.461695 [cm-1]
+ ( -0.371177  -0.215722     0.214299  -0.373642    -0.286382   0.000000   )
+ (  0.089605   0.155200    -0.051733  -0.089605    -0.115616  -0.200252   )
+ ( -0.371177   0.215722     0.214300   0.373641    -0.286383   0.000000   )
+     freq (    6) =       2.031271 [THz] =      67.755901 [cm-1]
+ (  0.545178  -0.152964    -0.314758  -0.264942    -0.049540  -0.000000   )
+ (  0.053600  -0.030946     0.092839  -0.053600    -0.000000  -0.000000   )
+ ( -0.545178  -0.152965     0.314759  -0.264942     0.049540   0.000000   )
+     freq (    7) =       2.420893 [THz] =      80.752296 [cm-1]
+ (  0.138132   0.204666    -0.079751   0.354492    -0.553779   0.000000   )
+ ( -0.011211   0.006473    -0.019418   0.011211     0.000000   0.000000   )
+ ( -0.138132   0.204667     0.079751   0.354492     0.553779   0.000000   )
+     freq (    8) =       2.746661 [THz] =      91.618738 [cm-1]
+ ( -0.064804   0.002776     0.037415   0.004808     0.574614  -0.000000   )
+ (  0.085411   0.147936    -0.049312  -0.085411    -0.269012  -0.465942   )
+ ( -0.064804  -0.002776     0.037415  -0.004808     0.574614   0.000000   )
+     freq (    9) =       2.966920 [THz] =      98.965793 [cm-1]
+ ( -0.102150  -0.205496     0.058977  -0.355929    -0.312472   0.000000   )
+ ( -0.286924   0.165656    -0.496967   0.286924     0.000000  -0.000000   )
+ (  0.102150  -0.205496    -0.058977  -0.355929     0.312472   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1500      0.2598      0.0000
  **************************************************************************
-     freq (    1) =       0.329754 [THz] =      10.999399 [cm-1]
- ( -0.151224  -0.169301     0.087309  -0.293237     0.448196  -0.000000   )
- ( -0.049137  -0.067631     0.028369   0.039047     0.321211   0.442109   )
- ( -0.151224   0.169301     0.087309   0.293237     0.448197   0.000000   )
-     freq (    2) =       0.721081 [THz] =      24.052672 [cm-1]
- ( -0.420363   0.121629     0.242695   0.210675    -0.002857   0.000000   )
- ( -0.320914  -0.441708     0.185280   0.255020    -0.066915  -0.092102   )
- ( -0.420361  -0.121636     0.242698  -0.210672    -0.002856   0.000000   )
-     freq (    3) =       0.981869 [THz] =      32.751625 [cm-1]
- (  0.228812   0.203477    -0.132105   0.352433     0.332302  -0.000000   )
- ( -0.224607   0.163186    -0.389030   0.282648     0.000000  -0.000000   )
- ( -0.228813   0.203477     0.132105   0.352433    -0.332302   0.000000   )
-     freq (    4) =       1.654187 [THz] =      55.177726 [cm-1]
- ( -0.370636   0.190636     0.213981   0.330203     0.004724   0.000000   )
- (  0.277561   0.382040    -0.160250  -0.220571     0.125458   0.172682   )
- ( -0.370631  -0.190646     0.213990  -0.330197     0.004724   0.000000   )
-     freq (    5) =       1.975011 [THz] =      65.879279 [cm-1]
- ( -0.323563  -0.249421     0.186809  -0.432011    -0.272088   0.000000   )
- (  0.080658   0.111017    -0.046568  -0.064096    -0.131377  -0.180825   )
- ( -0.323563   0.249422     0.186810   0.432011    -0.272088   0.000000   )
-     freq (    6) =       2.032584 [THz] =      67.799721 [cm-1]
- (  0.560732  -0.135688    -0.323740  -0.235015    -0.030852   0.000000   )
- (  0.044959  -0.032665     0.077872  -0.056578    -0.000000   0.000000   )
- ( -0.560733  -0.135684     0.323738  -0.235017     0.030852   0.000000   )
-     freq (    7) =       2.427225 [THz] =      80.963503 [cm-1]
- (  0.114119   0.188152    -0.065887   0.325889    -0.583902   0.000000   )
- ( -0.005423   0.003940    -0.009393   0.006824    -0.000000   0.000000   )
- ( -0.114119   0.188152     0.065887   0.325889     0.583902   0.000000   )
-     freq (    8) =       2.837696 [THz] =      94.655355 [cm-1]
- ( -0.058066  -0.003778     0.033524  -0.006544     0.565130  -0.000000   )
- (  0.081309   0.111912    -0.046944  -0.064613    -0.335932  -0.462370   )
- ( -0.058066   0.003778     0.033524   0.006544     0.565130   0.000000   )
-     freq (    9) =       2.977140 [THz] =      99.306709 [cm-1]
- ( -0.088855  -0.216388     0.051301  -0.374796    -0.289680   0.000000   )
- ( -0.267259   0.194175    -0.462906   0.336321     0.000000  -0.000000   )
- (  0.088855  -0.216388    -0.051300  -0.374796     0.289680   0.000000   )
+     freq (    1) =       0.331703 [THz] =      11.064405 [cm-1]
+ ( -0.150429  -0.169468     0.086850  -0.293528     0.448159  -0.000000   )
+ ( -0.048785  -0.067147     0.028166   0.038767     0.321418   0.442394   )
+ ( -0.150429   0.169468     0.086850   0.293528     0.448159   0.000000   )
+     freq (    2) =       0.723262 [THz] =      24.125415 [cm-1]
+ ( -0.419821   0.121130     0.242380   0.209816    -0.002116   0.000000   )
+ ( -0.321838  -0.442985     0.185814   0.255757    -0.066635  -0.091717   )
+ ( -0.419817  -0.121141     0.242385  -0.209810    -0.002115   0.000000   )
+     freq (    3) =       0.983730 [THz] =      32.813710 [cm-1]
+ (  0.228646   0.203364    -0.132009   0.352236     0.332337  -0.000000   )
+ ( -0.224799   0.163326    -0.389362   0.282889     0.000000  -0.000000   )
+ ( -0.228647   0.203364     0.132010   0.352236    -0.332337   0.000000   )
+     freq (    4) =       1.655490 [THz] =      55.221201 [cm-1]
+ ( -0.371810   0.190460     0.214658   0.329898     0.004426   0.000000   )
+ (  0.276810   0.381008    -0.159816  -0.219975     0.125215   0.172348   )
+ ( -0.371805  -0.190470     0.214668  -0.329892     0.004426   0.000000   )
+     freq (    5) =       1.977366 [THz] =      65.957840 [cm-1]
+ ( -0.323390  -0.249608     0.186709  -0.432335    -0.271765   0.000000   )
+ (  0.080247   0.110450    -0.046331  -0.063769    -0.131588  -0.181115   )
+ ( -0.323390   0.249609     0.186710   0.432334    -0.271765   0.000000   )
+     freq (    6) =       2.034532 [THz] =      67.864671 [cm-1]
+ (  0.560830  -0.135545    -0.323797  -0.234767    -0.030909   0.000000   )
+ (  0.044978  -0.032679     0.077904  -0.056601    -0.000000   0.000000   )
+ ( -0.560831  -0.135541     0.323795  -0.234769     0.030909   0.000000   )
+     freq (    7) =       2.428529 [THz] =      81.007023 [cm-1]
+ (  0.113964   0.188160    -0.065797   0.325903    -0.583927   0.000000   )
+ ( -0.005579   0.004053    -0.009663   0.007021    -0.000000   0.000000   )
+ ( -0.113964   0.188160     0.065797   0.325903     0.583927   0.000000   )
+     freq (    8) =       2.838214 [THz] =      94.672640 [cm-1]
+ ( -0.058050  -0.003672     0.033515  -0.006360     0.565310  -0.000000   )
+ (  0.081248   0.111828    -0.046908  -0.064564    -0.335748  -0.462118   )
+ ( -0.058050   0.003672     0.033515   0.006360     0.565310   0.000000   )
+     freq (    9) =       2.977575 [THz] =      99.321215 [cm-1]
+ ( -0.088872  -0.216602     0.051310  -0.375166    -0.289581   0.000000   )
+ ( -0.267065   0.194034    -0.462570   0.336077     0.000000  -0.000000   )
+ (  0.088872  -0.216602    -0.051310  -0.375166     0.289581   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1333      0.2309      0.0000
  **************************************************************************
-     freq (    1) =       0.275813 [THz] =       9.200133 [cm-1]
- ( -0.126179  -0.158073     0.072849  -0.273791     0.472699  -0.000000   )
- ( -0.048786  -0.054182     0.028167   0.031282     0.368732   0.409519   )
- ( -0.126179   0.158073     0.072849   0.273791     0.472699   0.000000   )
-     freq (    2) =       0.649838 [THz] =      21.676248 [cm-1]
- (  0.436011  -0.109094    -0.251730  -0.188962     0.011683  -0.000000   )
- (  0.361405   0.401386    -0.208658  -0.231740     0.062046   0.068909   )
- (  0.436010   0.109099    -0.251732   0.188959     0.011682   0.000000   )
-     freq (    3) =       0.911996 [THz] =      30.420926 [cm-1]
- ( -0.202915  -0.224720     0.117153  -0.389226    -0.293089   0.000000   )
- (  0.208348  -0.187597     0.360868  -0.324928    -0.000000   0.000000   )
- (  0.202916  -0.224720    -0.117154  -0.389226     0.293089   0.000000   )
-     freq (    4) =       1.663078 [THz] =      55.474303 [cm-1]
- ( -0.409986   0.155270     0.236710   0.268923    -0.004681   0.000000   )
- (  0.334837   0.371865    -0.193318  -0.214696     0.105788   0.117486   )
- ( -0.409990  -0.155260     0.236703  -0.268929    -0.004681   0.000000   )
-     freq (    5) =       1.991484 [THz] =      66.428768 [cm-1]
- ( -0.270733  -0.278389     0.156307  -0.482183    -0.254345   0.000000   )
- (  0.062242   0.069127    -0.035936  -0.039911    -0.139756  -0.155214   )
- ( -0.270732   0.278389     0.156308   0.482182    -0.254346   0.000000   )
-     freq (    6) =       2.037426 [THz] =      67.961226 [cm-1]
- ( -0.574914   0.116137     0.331932   0.201133     0.017806  -0.000001   )
- ( -0.037293   0.033580    -0.064593   0.058162     0.000000  -0.000000   )
- (  0.574917   0.116117    -0.331925   0.201144    -0.017806   0.000000   )
-     freq (    7) =       2.437954 [THz] =      81.321404 [cm-1]
- (  0.089537   0.170647    -0.051694   0.295569    -0.610594   0.000000   )
- ( -0.001090   0.000982    -0.001889   0.001701    -0.000000   0.000000   )
- ( -0.089537   0.170647     0.051694   0.295569     0.610594   0.000000   )
-     freq (    8) =       2.936300 [THz] =      97.944419 [cm-1]
- ( -0.049583  -0.009693     0.028627  -0.016789     0.556596  -0.000000   )
- (  0.072114   0.080090    -0.041635  -0.046240    -0.400142  -0.444402   )
- ( -0.049583   0.009694     0.028627   0.016790     0.556596   0.000000   )
-     freq (    9) =       2.983480 [THz] =      99.518177 [cm-1]
- ( -0.073207  -0.226784     0.042266  -0.392801    -0.265252   0.000000   )
- ( -0.244658   0.220291    -0.423760   0.381555    -0.000000  -0.000000   )
- (  0.073207  -0.226784    -0.042266  -0.392801     0.265253   0.000000   )
+     freq (    1) =       0.280709 [THz] =       9.363441 [cm-1]
+ ( -0.127290  -0.157581     0.073491  -0.272938     0.472726  -0.000000   )
+ ( -0.049790  -0.055298     0.028746   0.031926     0.368822   0.409618   )
+ ( -0.127289   0.157581     0.073491   0.272938     0.472726   0.000000   )
+     freq (    2) =       0.652703 [THz] =      21.771839 [cm-1]
+ (  0.434797  -0.109421    -0.251028  -0.189531     0.012924   0.000000   )
+ (  0.362256   0.402333    -0.209149  -0.232287     0.063289   0.070290   )
+ (  0.434795   0.109428    -0.251031   0.189528     0.012923   0.000000   )
+     freq (    3) =       0.914144 [THz] =      30.492554 [cm-1]
+ ( -0.202791  -0.224588     0.117081  -0.388999    -0.293141   0.000000   )
+ (  0.208529  -0.187760     0.361182  -0.325211    -0.000000   0.000000   )
+ (  0.202791  -0.224588    -0.117082  -0.388998     0.293140   0.000000   )
+     freq (    4) =       1.664188 [THz] =      55.511334 [cm-1]
+ ( -0.410621   0.155545     0.237077   0.269399    -0.004724   0.000000   )
+ (  0.333846   0.370764    -0.192746  -0.214061     0.105570   0.117244   )
+ ( -0.410626  -0.155534     0.237070  -0.269406    -0.004724   0.000000   )
+     freq (    5) =       1.993132 [THz] =      66.483740 [cm-1]
+ ( -0.271113  -0.278372     0.156526  -0.482153    -0.254018   0.000000   )
+ (  0.062134   0.069006    -0.035873  -0.039841    -0.139596  -0.155037   )
+ ( -0.271112   0.278372     0.156527   0.482153    -0.254018   0.000000   )
+     freq (    6) =       2.039211 [THz] =      68.020767 [cm-1]
+ ( -0.574991   0.115995     0.331976   0.200889     0.017941  -0.000001   )
+ ( -0.037319   0.033604    -0.064639   0.058203     0.000000  -0.000000   )
+ (  0.574995   0.115977    -0.331970   0.200900    -0.017941   0.000000   )
+     freq (    7) =       2.439234 [THz] =      81.364076 [cm-1]
+ (  0.089343   0.170663    -0.051583   0.295597    -0.610613   0.000000   )
+ ( -0.001235   0.001112    -0.002138   0.001925    -0.000000   0.000000   )
+ ( -0.089343   0.170663     0.051583   0.295597     0.610613   0.000000   )
+     freq (    8) =       2.936787 [THz] =      97.960675 [cm-1]
+ ( -0.049601  -0.009693     0.028637  -0.016789     0.556726  -0.000000   )
+ (  0.072075   0.080047    -0.041612  -0.046215    -0.399988  -0.444231   )
+ ( -0.049601   0.009693     0.028637   0.016789     0.556725   0.000000   )
+     freq (    9) =       2.983938 [THz] =      99.533449 [cm-1]
+ ( -0.073205  -0.226996     0.042265  -0.393169    -0.265135   0.000000   )
+ ( -0.244476   0.220127    -0.423445   0.381272    -0.000000  -0.000000   )
+ (  0.073205  -0.226996    -0.042265  -0.393169     0.265136   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1167      0.2021      0.0000
  **************************************************************************
-     freq (    1) =       0.220724 [THz] =       7.362563 [cm-1]
- (  0.102143   0.144737    -0.058972   0.250692    -0.495228  -0.000000   )
- (  0.045437   0.040912    -0.026233  -0.023621    -0.413165  -0.372015   )
- (  0.102142  -0.144737    -0.058972  -0.250692    -0.495228   0.000000   )
-     freq (    2) =       0.574029 [THz] =      19.147549 [cm-1]
- (  0.450206  -0.095618    -0.259925  -0.165623     0.016358  -0.000000   )
- (  0.396941   0.357412    -0.229175  -0.206352     0.054689   0.049242   )
- (  0.450205   0.095624    -0.259927   0.165620     0.016358   0.000000   )
-     freq (    3) =       0.831062 [THz] =      27.721231 [cm-1]
- (  0.175754   0.242500    -0.101471   0.420022     0.253071  -0.000000   )
- ( -0.188989   0.209893    -0.327338   0.363546     0.000000   0.000000   )
- ( -0.175754   0.242500     0.101472   0.420022    -0.253071   0.000000   )
-     freq (    4) =       1.667455 [THz] =      55.620320 [cm-1]
- ( -0.439223   0.118398     0.253586   0.205068    -0.012719   0.000000   )
- (  0.386749   0.348228    -0.223290  -0.201049     0.081314   0.073215   )
- ( -0.439224  -0.118395     0.253585  -0.205070    -0.012720   0.000000   )
-     freq (    5) =       2.010120 [THz] =      67.050396 [cm-1]
- (  0.217119   0.301393    -0.125353   0.522025     0.233347  -0.000000   )
- ( -0.038509  -0.034673     0.022233   0.020019     0.139259   0.125389   )
- (  0.217119  -0.301393    -0.125354  -0.522025     0.233347   0.000000   )
-     freq (    6) =       2.043403 [THz] =      68.160597 [cm-1]
- ( -0.586760   0.095773     0.338780   0.165810     0.009720  -0.000001   )
- ( -0.030595   0.033983    -0.052992   0.058860     0.000000  -0.000000   )
- (  0.586770   0.095708    -0.338761   0.165848    -0.009720   0.000000   )
-     freq (    7) =       2.451470 [THz] =      81.772245 [cm-1]
- (  0.065923   0.151624    -0.038061   0.262620    -0.634221   0.000000   )
- (  0.001466  -0.001628     0.002539  -0.002820    -0.000000   0.000000   )
- ( -0.065923   0.151624     0.038061   0.262620     0.634221   0.000000   )
-     freq (    8) =       2.988747 [THz] =      99.693883 [cm-1]
- ( -0.056093  -0.236545     0.032385  -0.409708    -0.237681   0.000000   )
- ( -0.219643   0.243939    -0.380433   0.422514     0.000000   0.000000   )
- (  0.056093  -0.236545    -0.032385  -0.409708     0.237680   0.000000   )
-     freq (    9) =       3.038657 [THz] =     101.358677 [cm-1]
- ( -0.040176  -0.014480     0.023196  -0.025080     0.549273  -0.000000   )
- (  0.059723   0.053775    -0.034481  -0.031047    -0.459312  -0.413566   )
- ( -0.040176   0.014480     0.023196   0.025080     0.549273   0.000000   )
+     freq (    1) =       0.231103 [THz] =       7.708769 [cm-1]
+ (  0.106525   0.143302    -0.061502   0.248207    -0.495303  -0.000000   )
+ (  0.049176   0.044278    -0.028392  -0.025564    -0.413076  -0.371935   )
+ (  0.106525  -0.143302    -0.061502  -0.248207    -0.495303   0.000000   )
+     freq (    2) =       0.577699 [THz] =      19.269963 [cm-1]
+ (  0.448283  -0.097013    -0.258815  -0.168040     0.021265   0.000000   )
+ (  0.397560   0.357971    -0.229532  -0.206674     0.059056   0.053175   )
+ (  0.448281   0.097021    -0.258817   0.168036     0.021265   0.000000   )
+     freq (    3) =       0.833553 [THz] =      27.804336 [cm-1]
+ (  0.175606   0.242375    -0.101386   0.419805     0.253133  -0.000000   )
+ ( -0.189156   0.210078    -0.327626   0.363866     0.000000   0.000000   )
+ ( -0.175607   0.242375     0.101387   0.419805    -0.253132   0.000000   )
+     freq (    4) =       1.668515 [THz] =      55.655681 [cm-1]
+ ( -0.439686   0.118966     0.253854   0.206052    -0.012805   0.000000   )
+ (  0.385634   0.347224    -0.222646  -0.200470     0.081002   0.072934   )
+ ( -0.439688  -0.118963     0.253853  -0.206054    -0.012805   0.000000   )
+     freq (    5) =       2.010901 [THz] =      67.076429 [cm-1]
+ (  0.217794   0.301397    -0.125742   0.522033     0.232802  -0.000000   )
+ ( -0.038627  -0.034780     0.022301   0.020080     0.138624   0.124818   )
+ (  0.217793  -0.301398    -0.125743  -0.522033     0.232802   0.000000   )
+     freq (    6) =       2.045157 [THz] =      68.219091 [cm-1]
+ ( -0.586823   0.095635     0.338814   0.165584     0.009833  -0.000001   )
+ ( -0.030602   0.033990    -0.053004   0.058873     0.000000  -0.000000   )
+ (  0.586831   0.095582    -0.338798   0.165615    -0.009833   0.000000   )
+     freq (    7) =       2.452710 [THz] =      81.813609 [cm-1]
+ (  0.065759   0.151632    -0.037966   0.262634    -0.634238   0.000000   )
+ (  0.001347  -0.001495     0.002332  -0.002590    -0.000000   0.000000   )
+ ( -0.065759   0.151632     0.037966   0.262634     0.634238   0.000000   )
+     freq (    8) =       2.989216 [THz] =      99.709529 [cm-1]
+ ( -0.056089  -0.236744     0.032383  -0.410053    -0.237553   0.000000   )
+ ( -0.219482   0.243760    -0.380155   0.422204     0.000000   0.000000   )
+ (  0.056089  -0.236744    -0.032383  -0.410053     0.237553   0.000000   )
+     freq (    9) =       3.039119 [THz] =     101.374094 [cm-1]
+ ( -0.040214  -0.014579     0.023218  -0.025251     0.549361  -0.000000   )
+ (  0.059703   0.053757    -0.034470  -0.031036    -0.459181  -0.413448   )
+ ( -0.040214   0.014579     0.023218   0.025251     0.549361   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1000      0.1732      0.0000
  **************************************************************************
-     freq (    1) =       0.164327 [THz] =       5.481352 [cm-1]
- (  0.078803   0.129516    -0.045497   0.224328    -0.515551  -0.000000   )
- (  0.038999   0.028335    -0.022516  -0.016359    -0.453744  -0.329665   )
- (  0.078803  -0.129516    -0.045497  -0.224328    -0.515551   0.000000   )
-     freq (    2) =       0.494044 [THz] =      16.479530 [cm-1]
- ( -0.462969   0.081472     0.267294   0.141121    -0.016872  -0.000000   )
- ( -0.427131  -0.310334     0.246605   0.179171    -0.044950  -0.032658   )
- ( -0.462968  -0.081479     0.267296  -0.141117    -0.016872   0.000000   )
-     freq (    3) =       0.738953 [THz] =      24.648832 [cm-1]
- (  0.148250   0.256805    -0.085592   0.444799     0.213349   0.000000   )
- ( -0.166968   0.229811    -0.289197   0.398045     0.000000   0.000000   )
- ( -0.148250   0.256805     0.085592   0.444799    -0.213349   0.000000   )
-     freq (    4) =       1.666860 [THz] =      55.600454 [cm-1]
- (  0.457379  -0.084049    -0.264068  -0.145576     0.017240  -0.000000   )
- ( -0.431917  -0.313805     0.249367   0.181176    -0.057225  -0.041576   )
- (  0.457379   0.084048    -0.264068   0.145577     0.017240   0.000000   )
-     freq (    5) =       2.030153 [THz] =      67.718607 [cm-1]
- (  0.167539   0.318450    -0.096727   0.551567     0.209082  -0.000000   )
- ( -0.014752  -0.010718     0.008517   0.006188     0.130454   0.094780   )
- (  0.167538  -0.318451    -0.096728  -0.551567     0.209082   0.000000   )
-     freq (    6) =       2.050344 [THz] =      68.392130 [cm-1]
- ( -0.595863   0.076042     0.344054   0.131478     0.005111  -0.000002   )
- ( -0.024508   0.033744    -0.042449   0.058447     0.000000  -0.000001   )
- (  0.595889   0.075841    -0.344010   0.131594    -0.005111   0.000000   )
-     freq (    7) =       2.466641 [THz] =      82.278295 [cm-1]
- (  0.045172   0.131022    -0.026080   0.226937    -0.654658   0.000000   )
- (  0.002438  -0.003355     0.004222  -0.005812    -0.000000   0.000000   )
- ( -0.045172   0.131022     0.026080   0.226937     0.654658   0.000000   )
-     freq (    8) =       2.994408 [THz] =      99.882687 [cm-1]
- ( -0.038981  -0.245307     0.022506  -0.424884    -0.206743   0.000000   )
- ( -0.192507   0.264963    -0.333432   0.458930     0.000000   0.000000   )
- (  0.038981  -0.245307    -0.022506  -0.424884     0.206743   0.000000   )
-     freq (    9) =       3.140591 [THz] =     104.758852 [cm-1]
- ( -0.030683  -0.017589     0.017715  -0.030465     0.543496  -0.000000   )
- (  0.046065   0.033468    -0.026596  -0.019323    -0.511613  -0.371709   )
- ( -0.030683   0.017589     0.017715   0.030465     0.543496   0.000000   )
+     freq (    1) =       0.182960 [THz] =       6.102888 [cm-1]
+ (  0.087830   0.127031    -0.050708   0.220025    -0.515605  -0.000000   )
+ (  0.047042   0.034178    -0.027160  -0.019733    -0.453431  -0.329437   )
+ (  0.087830  -0.127031    -0.050709  -0.220025    -0.515605   0.000000   )
+     freq (    2) =       0.498466 [THz] =      16.627022 [cm-1]
+ ( -0.460497   0.083982     0.265867   0.145471    -0.027169  -0.000000   )
+ ( -0.427389  -0.310522     0.246753   0.179280    -0.054245  -0.039412   )
+ ( -0.460495  -0.083991     0.265869  -0.145467    -0.027169   0.000000   )
+     freq (    3) =       0.741754 [THz] =      24.742238 [cm-1]
+ (  0.148028   0.256703    -0.085464   0.444622     0.213404   0.000000   )
+ ( -0.167110   0.230007    -0.289443   0.398384     0.000000   0.000000   )
+ ( -0.148028   0.256703     0.085464   0.444622    -0.213403   0.000000   )
+     freq (    4) =       1.667896 [THz] =      55.635022 [cm-1]
+ (  0.457904  -0.084591    -0.264371  -0.146515     0.017536  -0.000000   )
+ ( -0.430804  -0.312997     0.248725   0.180709    -0.056765  -0.041242   )
+ (  0.457905   0.084590    -0.264371   0.146516     0.017536   0.000000   )
+     freq (    5) =       2.030356 [THz] =      67.725392 [cm-1]
+ (  0.168106   0.318599    -0.097055   0.551826     0.208125  -0.000000   )
+ ( -0.014890  -0.010818     0.008597   0.006246     0.129250   0.093905   )
+ (  0.168105  -0.318599    -0.097056  -0.551826     0.208125   0.000000   )
+     freq (    6) =       2.052303 [THz] =      68.457471 [cm-1]
+ ( -0.595920   0.075890     0.344080   0.131267     0.005142  -0.000001   )
+ ( -0.024483   0.033707    -0.042406   0.058383     0.000000  -0.000000   )
+ (  0.595940   0.075734    -0.344046   0.131357    -0.005142   0.000000   )
+     freq (    7) =       2.467827 [THz] =      82.317842 [cm-1]
+ (  0.045081   0.131017    -0.026028   0.226929    -0.654672   0.000000   )
+ (  0.002354  -0.003240     0.004078  -0.005612    -0.000000   0.000000   )
+ ( -0.045081   0.131017     0.026028   0.226929     0.654672   0.000000   )
+     freq (    8) =       2.994867 [THz] =      99.898005 [cm-1]
+ ( -0.038989  -0.245479     0.022510  -0.425183    -0.206626   0.000000   )
+ ( -0.192377   0.264784    -0.333206   0.458619     0.000000   0.000000   )
+ (  0.038989  -0.245479    -0.022510  -0.425183     0.206626   0.000000   )
+     freq (    9) =       3.141027 [THz] =     104.773381 [cm-1]
+ ( -0.030726  -0.017766     0.017740  -0.030771     0.543554  -0.000000   )
+ (  0.046059   0.033464    -0.026592  -0.019320    -0.511496  -0.371624   )
+ ( -0.030726   0.017766     0.017740   0.030771     0.543555   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0833      0.1443      0.0000
  **************************************************************************
-     freq (    1) =       0.106394 [THz] =       3.548915 [cm-1]
- (  0.055975   0.112506    -0.032317   0.194866    -0.533428  -0.000000   )
- (  0.029558   0.017065    -0.017065  -0.009853    -0.489699  -0.282728   )
- (  0.055975  -0.112506    -0.032317  -0.194866    -0.533428   0.000000   )
-     freq (    2) =       0.411088 [THz] =      13.712436 [cm-1]
- (  0.474169  -0.066950    -0.273761  -0.115970     0.013317   0.000000   )
- (  0.451730   0.260812    -0.260807  -0.150580     0.032893   0.018991   )
- (  0.474168   0.066958    -0.273762   0.115965     0.013317   0.000000   )
-     freq (    3) =       0.635991 [THz] =      21.214373 [cm-1]
- ( -0.121119  -0.267867     0.069928  -0.463959    -0.174656  -0.000000   )
- (  0.142708  -0.247177     0.247177  -0.428124    -0.000000  -0.000000   )
- (  0.121119  -0.267867    -0.069928  -0.463960     0.174656   0.000000   )
-     freq (    4) =       1.662866 [THz] =      55.467250 [cm-1]
- ( -0.466167   0.055361     0.269142   0.095888    -0.017589  -0.000000   )
- (  0.470499   0.271643    -0.271642  -0.156833     0.036936   0.021325   )
- ( -0.466167  -0.055361     0.269142  -0.095888    -0.017589   0.000000   )
-     freq (    5) =       2.049510 [THz] =      68.364305 [cm-1]
- (  0.125052   0.330646    -0.072197   0.572684     0.181595  -0.000000   )
- (  0.004491   0.002593    -0.002592  -0.001497     0.115293   0.066564   )
- (  0.125051  -0.330646    -0.072198  -0.572684     0.181595   0.000000   )
-     freq (    6) =       2.058243 [THz] =      68.655596 [cm-1]
- ( -0.602338   0.058225     0.347848   0.099996     0.002553  -0.000003   )
- ( -0.018672   0.032387    -0.032341   0.056096     0.000001  -0.000001   )
- (  0.602409   0.057484    -0.347725   0.100423    -0.002553   0.000000   )
-     freq (    7) =       2.481840 [THz] =      82.785279 [cm-1]
- (  0.028656   0.109523    -0.016545   0.189700    -0.671471   0.000000   )
- (  0.002523  -0.004369     0.004369  -0.007568    -0.000000   0.000000   )
- ( -0.028656   0.109523     0.016545   0.189700     0.671471   0.000000   )
-     freq (    8) =       2.998099 [THz] =     100.005802 [cm-1]
- ( -0.023608  -0.252515     0.013630  -0.437370    -0.174118   0.000000   )
- ( -0.163510   0.283207    -0.283207   0.490529     0.000000  -0.000000   )
- (  0.023608  -0.252515    -0.013630  -0.437370     0.174118   0.000000   )
-     freq (    9) =       3.237362 [THz] =     107.986785 [cm-1]
- ( -0.021836  -0.018711     0.012607  -0.032409     0.539373  -0.000000   )
- (  0.032821   0.018949    -0.018949  -0.010940    -0.555990  -0.321001   )
- ( -0.021836   0.018711     0.012607   0.032409     0.539373   0.000000   )
+     freq (    1) =       0.136676 [THz] =       4.559005 [cm-1]
+ ( -0.070765  -0.109117     0.040856  -0.188996     0.533390   0.000000   )
+ ( -0.043307  -0.025004     0.025004   0.014436     0.489171   0.282423   )
+ ( -0.070765   0.109117     0.040856   0.188996     0.533390   0.000000   )
+     freq (    2) =       0.415986 [THz] =      13.875811 [cm-1]
+ ( -0.471485   0.070383     0.272211   0.121918    -0.030381  -0.000000   )
+ ( -0.451594  -0.260733     0.260728   0.150534    -0.048723  -0.028131   )
+ ( -0.471484  -0.070392     0.272213  -0.121913    -0.030381   0.000000   )
+     freq (    3) =       0.638952 [THz] =      21.313144 [cm-1]
+ ( -0.120808  -0.267794     0.069749  -0.463832    -0.174688  -0.000000   )
+ (  0.142816  -0.247364     0.247364  -0.428447    -0.000000  -0.000000   )
+ (  0.120809  -0.267794    -0.069749  -0.463832     0.174688   0.000000   )
+     freq (    4) =       1.663808 [THz] =      55.498656 [cm-1]
+ (  0.466742  -0.055670    -0.269473  -0.096425     0.018035   0.000000   )
+ ( -0.469490  -0.271061     0.271060   0.156497    -0.036413  -0.021023   )
+ (  0.466742   0.055671    -0.269474   0.096424     0.018034   0.000000   )
+     freq (    5) =       2.049783 [THz] =      68.373392 [cm-1]
+ ( -0.125286  -0.330914     0.072332  -0.573151    -0.180167   0.000000   )
+ ( -0.004448  -0.002568     0.002567   0.001482    -0.113499  -0.065528   )
+ ( -0.125285   0.330914     0.072334   0.573151    -0.180167   0.000000   )
+     freq (    6) =       2.060687 [THz] =      68.737103 [cm-1]
+ ( -0.602397   0.057990     0.347859   0.099819     0.002501  -0.000002   )
+ ( -0.018625   0.032294    -0.032261   0.055935     0.000000  -0.000001   )
+ (  0.602449   0.057449    -0.347769   0.100132    -0.002501   0.000000   )
+     freq (    7) =       2.482967 [THz] =      82.822873 [cm-1]
+ (  0.028636   0.109512    -0.016533   0.189680    -0.671481   0.000000   )
+ (  0.002476  -0.004289     0.004289  -0.007430    -0.000000   0.000000   )
+ ( -0.028636   0.109512     0.016533   0.189680     0.671481   0.000000   )
+     freq (    8) =       2.998521 [THz] =     100.019889 [cm-1]
+ ( -0.023630  -0.252650     0.013643  -0.437603    -0.174035   0.000000   )
+ ( -0.163416   0.283045    -0.283045   0.490248     0.000000  -0.000000   )
+ (  0.023630  -0.252650    -0.013643  -0.437603     0.174035   0.000000   )
+     freq (    9) =       3.237764 [THz] =     108.000174 [cm-1]
+ ( -0.021874  -0.018938     0.012629  -0.032802     0.539411  -0.000000   )
+ (  0.032823   0.018950    -0.018950  -0.010941    -0.555885  -0.320940   )
+ ( -0.021874   0.018938     0.012629   0.032802     0.539411   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0667      0.1155      0.0000
  **************************************************************************
-     freq (    1) =       0.042517 [THz] =       1.418208 [cm-1]
- ( -0.034030  -0.093635     0.019647  -0.162180     0.548604   0.000000   )
- ( -0.017806  -0.007928     0.010280   0.004577     0.520266   0.231638   )
- ( -0.034030   0.093634     0.019647   0.162179     0.548604   0.000000   )
-     freq (    2) =       0.326856 [THz] =      10.902751 [cm-1]
- (  0.483534  -0.052432    -0.279168  -0.090827     0.006409   0.000000   )
- (  0.470720   0.209584    -0.271771  -0.121004     0.019091   0.008500   )
- (  0.483533   0.052442    -0.279169   0.090821     0.006409   0.000000   )
-     freq (    3) =       0.522916 [THz] =      17.442614 [cm-1]
- (  0.094849   0.276077    -0.054762   0.478179     0.137348   0.000000   )
- ( -0.116566   0.261812    -0.201899   0.453471     0.000000   0.000000   )
- ( -0.094849   0.276077     0.054761   0.478180    -0.137348   0.000000   )
-     freq (    4) =       1.657737 [THz] =      55.296143 [cm-1]
- ( -0.468640   0.033539     0.270569   0.058093    -0.014631  -0.000000   )
- (  0.503082   0.223988    -0.290455  -0.129319     0.021631   0.009631   )
- ( -0.468640  -0.033541     0.270570  -0.058092    -0.014631   0.000000   )
-     freq (    5) =       2.066012 [THz] =      68.914755 [cm-1]
- ( -0.090176  -0.339397     0.052056  -0.587769    -0.150857   0.000000   )
- ( -0.016757  -0.007461     0.009670   0.004306    -0.095935  -0.042713   )
- ( -0.090175   0.339397     0.052058   0.587769    -0.150857   0.000000   )
-     freq (    6) =       2.066987 [THz] =      68.947268 [cm-1]
- ( -0.606367   0.046886     0.350902   0.070138     0.001138  -0.000018   )
- ( -0.012845   0.029476    -0.022249   0.051056     0.000003  -0.000006   )
- (  0.607033   0.037288    -0.349748   0.075680    -0.001138   0.000000   )
-     freq (    7) =       2.495554 [THz] =      83.242717 [cm-1]
- (  0.016637   0.088324    -0.009605   0.152982    -0.684363   0.000000   )
- (  0.002454  -0.005511     0.004250  -0.009545    -0.000000   0.000000   )
- ( -0.016637   0.088324     0.009605   0.152982     0.684363   0.000000   )
-     freq (    8) =       2.991583 [THz] =      99.788458 [cm-1]
- ( -0.011453  -0.257820     0.006612  -0.446557    -0.142874   0.000000   )
- ( -0.132900   0.298499    -0.230190   0.517016     0.000000  -0.000000   )
- (  0.011453  -0.257820    -0.006612  -0.446557     0.142874   0.000000   )
-     freq (    9) =       3.324169 [THz] =     110.882342 [cm-1]
- ( -0.014174  -0.017811     0.008183  -0.030849     0.536766  -0.000000   )
- (  0.021204   0.009441    -0.012242  -0.005451    -0.592026  -0.263587   )
- ( -0.014174   0.017810     0.008183   0.030849     0.536766   0.000000   )
+     freq (    1) =       0.093464 [THz] =       3.117629 [cm-1]
+ ( -0.055137  -0.089753     0.031833  -0.155457     0.548453   0.000000   )
+ ( -0.038063  -0.016947     0.021976   0.009784     0.519624   0.231351   )
+ ( -0.055137   0.089753     0.031833   0.155457     0.548453   0.000000   )
+     freq (    2) =       0.331750 [THz] =      11.065983 [cm-1]
+ (  0.481077  -0.056353    -0.277750  -0.097616     0.030878   0.000000   )
+ (  0.470299   0.209396    -0.271528  -0.120895     0.042390   0.018873   )
+ (  0.481076   0.056362    -0.277751   0.097611     0.030877   0.000000   )
+     freq (    3) =       0.525796 [THz] =      17.538652 [cm-1]
+ (  0.094480   0.276031    -0.054548   0.478098     0.137351   0.000000   )
+ ( -0.116636   0.261968    -0.202019   0.453742     0.000000   0.000000   )
+ ( -0.094480   0.276030     0.054548   0.478098    -0.137351   0.000000   )
+     freq (    4) =       1.658507 [THz] =      55.321837 [cm-1]
+ ( -0.469144   0.033608     0.270860   0.058215    -0.015057  -0.000000   )
+ (  0.502272   0.223628    -0.289987  -0.129111     0.021187   0.009433   )
+ ( -0.469144  -0.033611     0.270861  -0.058213    -0.015057   0.000000   )
+     freq (    5) =       2.067087 [THz] =      68.950591 [cm-1]
+ ( -0.090090  -0.339668     0.052011  -0.588295    -0.149089   0.000000   )
+ ( -0.016781  -0.007471     0.009687   0.004313    -0.093704  -0.041720   )
+ ( -0.090090   0.339669     0.052012   0.588295    -0.149089   0.000000   )
+     freq (    6) =       2.070148 [THz] =      69.052699 [cm-1]
+ ( -0.606650   0.043699     0.350545   0.071652     0.001045  -0.000006   )
+ ( -0.012935   0.029281    -0.022405   0.050716     0.000001  -0.000002   )
+ (  0.606892   0.040200    -0.350126   0.073673    -0.001045   0.000000   )
+     freq (    7) =       2.496633 [THz] =      83.278710 [cm-1]
+ (  0.016660   0.088315    -0.009619   0.152966    -0.684368   0.000000   )
+ (  0.002437  -0.005474     0.004221  -0.009481    -0.000000   0.000000   )
+ ( -0.016660   0.088315     0.009619   0.152966     0.684368   0.000000   )
+     freq (    8) =       2.991944 [THz] =      99.800512 [cm-1]
+ ( -0.011481  -0.257914     0.006628  -0.446719    -0.142841   0.000000   )
+ ( -0.132843   0.298369    -0.230090   0.516791     0.000000  -0.000000   )
+ (  0.011481  -0.257914    -0.006628  -0.446720     0.142841   0.000000   )
+     freq (    9) =       3.324527 [THz] =     110.894272 [cm-1]
+ ( -0.014202  -0.018055     0.008199  -0.031273     0.536789  -0.000000   )
+ (  0.021209   0.009443    -0.012245  -0.005452    -0.591939  -0.263548   )
+ ( -0.014202   0.018055     0.008199   0.031273     0.536789   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0500      0.0866      0.0000
  **************************************************************************
-     freq (    1) =      -0.046391 [THz] =      -1.547452 [cm-1]
- ( -0.014096  -0.072768     0.008138  -0.126037     0.560799   0.000000   )
- ( -0.005263  -0.001710     0.003039   0.000987     0.544746   0.176999   )
- ( -0.014096   0.072767     0.008138   0.126037     0.560799   0.000000   )
-     freq (    2) =       0.242982 [THz] =       8.105021 [cm-1]
- ( -0.490798   0.038326     0.283362   0.066395     0.002315  -0.000000   )
- ( -0.484376  -0.157389     0.279655   0.090869    -0.004949  -0.001608   )
- ( -0.490797  -0.038336     0.283363  -0.066388     0.002314   0.000000   )
-     freq (    3) =       0.400908 [THz] =      13.372862 [cm-1]
- (  0.069697   0.281884    -0.040241   0.488238     0.101474   0.000000   )
- ( -0.088864   0.273494    -0.153917   0.473705     0.000000   0.000000   )
- ( -0.069698   0.281884     0.040239   0.488238    -0.101474   0.000000   )
-     freq (    4) =       1.653237 [THz] =      55.146048 [cm-1]
- ( -0.467689   0.018335     0.270020   0.031761    -0.009897  -0.000000   )
- (  0.529754   0.172130    -0.305854  -0.099379     0.011090   0.003603   )
- ( -0.467689  -0.018338     0.270020  -0.031759    -0.009896   0.000000   )
-     freq (    5) =       2.075983 [THz] =      69.247354 [cm-1]
- ( -0.609654   0.026098     0.351681   0.051337     0.000427   0.000004   )
- ( -0.008063   0.024453    -0.013966   0.042353    -0.000000   0.000001   )
- (  0.609403   0.031412    -0.352116   0.048270    -0.000427   0.000000   )
-     freq (    6) =       2.078333 [THz] =      69.325743 [cm-1]
- ( -0.061846  -0.345634     0.035707  -0.598678    -0.116882   0.000000   )
- ( -0.021382  -0.006947     0.012346   0.004011    -0.073947  -0.024027   )
- ( -0.061846   0.345634     0.035708   0.598678    -0.116882   0.000000   )
-     freq (    7) =       2.506782 [THz] =      83.617246 [cm-1]
- (  0.008490   0.068720    -0.004902   0.119027    -0.693449   0.000000   )
- (  0.002602  -0.008008     0.004507  -0.013870    -0.000000   0.000000   )
- ( -0.008490   0.068720     0.004902   0.119027     0.693449   0.000000   )
-     freq (    8) =       2.957844 [THz] =      98.663066 [cm-1]
- ( -0.003246  -0.261262     0.001874  -0.452519    -0.116567  -0.000000   )
- ( -0.100932   0.310638    -0.174820   0.538041     0.000000  -0.000000   )
- (  0.003246  -0.261262    -0.001874  -0.452519     0.116567   0.000000   )
-     freq (    9) =       3.396623 [THz] =     113.299158 [cm-1]
- ( -0.008030  -0.015086     0.004636  -0.026129     0.535351  -0.000000   )
- (  0.011922   0.003874    -0.006883  -0.002236    -0.619719  -0.201359   )
- ( -0.008030   0.015086     0.004636   0.026129     0.535351   0.000000   )
+     freq (    1) =       0.055450 [THz] =       1.849600 [cm-1]
+ (  0.041273   0.069004    -0.023829   0.119518    -0.560583  -0.000000   )
+ (  0.031898   0.010365    -0.018417  -0.005984    -0.544150  -0.176805   )
+ (  0.041272  -0.069004    -0.023829  -0.119518    -0.560583   0.000000   )
+     freq (    2) =       0.247291 [THz] =       8.248750 [cm-1]
+ (  0.488960  -0.042118    -0.282301  -0.072960     0.029202   0.000000   )
+ (  0.483880   0.157227    -0.279369  -0.090775     0.035603   0.011568   )
+ (  0.488959   0.042126    -0.282302   0.072955     0.029202   0.000000   )
+     freq (    3) =       0.403416 [THz] =      13.456493 [cm-1]
+ ( -0.069331  -0.281858     0.040028  -0.488191    -0.101454  -0.000000   )
+ (  0.088899  -0.273604     0.153978  -0.473895    -0.000000  -0.000000   )
+ (  0.069331  -0.281858    -0.040028  -0.488191     0.101454   0.000000   )
+     freq (    4) =       1.653811 [THz] =      55.165183 [cm-1]
+ ( -0.468034   0.018269     0.270219   0.031648    -0.010182  -0.000000   )
+ (  0.529212   0.171955    -0.305541  -0.099278     0.010812   0.003513   )
+ ( -0.468034  -0.018274     0.270220  -0.031645    -0.010182   0.000000   )
+     freq (    5) =       2.079968 [THz] =      69.380251 [cm-1]
+ ( -0.610093   0.013985     0.350594   0.057997     0.000340   0.000016   )
+ ( -0.008493   0.024151    -0.014709   0.041827    -0.000002   0.000005   )
+ (  0.608719   0.043244    -0.352974   0.041106    -0.000340   0.000000   )
+     freq (    6) =       2.080747 [THz] =      69.406257 [cm-1]
+ ( -0.061588  -0.345836     0.035562  -0.599105    -0.115060   0.000000   )
+ ( -0.021399  -0.006953     0.012359   0.004016    -0.071628  -0.023273   )
+ ( -0.061587   0.345836     0.035563   0.599105    -0.115060   0.000000   )
+     freq (    7) =       2.507831 [THz] =      83.652236 [cm-1]
+ (  0.008523   0.068721    -0.004921   0.119028    -0.693449   0.000000   )
+ (  0.002603  -0.008010     0.004508  -0.013874    -0.000000   0.000000   )
+ ( -0.008523   0.068721     0.004921   0.119028     0.693449   0.000000   )
+     freq (    8) =       2.958134 [THz] =      98.672715 [cm-1]
+ ( -0.003270  -0.261318     0.001888  -0.452616    -0.116591   0.000000   )
+ ( -0.100904   0.310549    -0.174770   0.537887     0.000000  -0.000000   )
+ (  0.003270  -0.261318    -0.001888  -0.452616     0.116591   0.000000   )
+     freq (    9) =       3.396931 [THz] =     113.309413 [cm-1]
+ ( -0.008047  -0.015313     0.004646  -0.026523     0.535364  -0.000000   )
+ (  0.011926   0.003875    -0.006886  -0.002237    -0.619658  -0.201339   )
+ ( -0.008047   0.015313     0.004646   0.026523     0.535364   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0333      0.0577      0.0000
  **************************************************************************
-     freq (    1) =      -0.047097 [THz] =      -1.570979 [cm-1]
- (  0.002112  -0.049920    -0.001219  -0.086465     0.569739   0.000000   )
- (  0.005954   0.001265    -0.003438  -0.000731     0.562582   0.119581   )
- (  0.002112   0.049920    -0.001220   0.086463     0.569739   0.000000   )
-     freq (    2) =       0.160540 [THz] =       5.355034 [cm-1]
- ( -0.495853   0.024912     0.286280   0.043170     0.010757  -0.000000   )
- ( -0.493276  -0.104859     0.284793   0.060541     0.007468   0.001587   )
- ( -0.495852  -0.024930     0.286282  -0.043159     0.010757   0.000000   )
-     freq (    3) =       0.271617 [THz] =       9.060163 [cm-1]
- (  0.045681   0.285715    -0.026375   0.494872     0.066860   0.000000   )
- ( -0.059938   0.281985    -0.103816   0.488412     0.000001   0.000000   )
- ( -0.045682   0.285715     0.026373   0.494872    -0.066859   0.000000   )
-     freq (    4) =       1.650180 [THz] =      55.044071 [cm-1]
- ( -0.465510   0.008736     0.268762   0.015140    -0.004991  -0.000000   )
- (  0.549931   0.116895    -0.317503  -0.067490     0.004530   0.000963   )
- ( -0.465510  -0.008743     0.268763  -0.015136    -0.004991   0.000000   )
-     freq (    5) =       2.084051 [THz] =      69.516457 [cm-1]
- ( -0.611278   0.015106     0.352753   0.031798     0.000164   0.000001   )
- ( -0.003862   0.017820    -0.006689   0.030865    -0.000000   0.000000   )
- (  0.611138   0.019985    -0.352996   0.028981    -0.000164   0.000000   )
-     freq (    6) =       2.086282 [THz] =      69.590888 [cm-1]
- ( -0.038480  -0.350019     0.022216  -0.606263    -0.079924   0.000000   )
- ( -0.018944  -0.004027     0.010938   0.002325    -0.050249  -0.010681   )
- ( -0.038480   0.350019     0.022217   0.606263    -0.079924   0.000000   )
-     freq (    7) =       2.514964 [THz] =      83.890179 [cm-1]
- (  0.003335   0.052635    -0.001925   0.091166    -0.698917   0.000000   )
- (  0.003010  -0.014160     0.005213  -0.024526    -0.000000   0.000000   )
- ( -0.003334   0.052635     0.001925   0.091166     0.698917   0.000000   )
-     freq (    8) =       2.862179 [THz] =      95.472022 [cm-1]
- (  0.001178  -0.262994    -0.000680  -0.455519    -0.101292  -0.000000   )
- ( -0.067862   0.319268    -0.117541   0.552988     0.000000  -0.000000   )
- ( -0.001178  -0.262994     0.000680  -0.455519     0.101292   0.000000   )
-     freq (    9) =       3.451086 [THz] =     115.115830 [cm-1]
- ( -0.003580  -0.010899     0.002067  -0.018877     0.534727  -0.000000   )
- (  0.005273   0.001121    -0.003044  -0.000647    -0.639257  -0.135878   )
- ( -0.003580   0.010899     0.002067   0.018877     0.534727   0.000000   )
+     freq (    1) =       0.025358 [THz] =       0.845836 [cm-1]
+ (  0.030041   0.046938    -0.017344   0.081299    -0.569528  -0.000000   )
+ (  0.025948   0.005515    -0.014981  -0.003184    -0.562163  -0.119491   )
+ (  0.030041  -0.046938    -0.017344  -0.081299    -0.569528   0.000000   )
+     freq (    2) =       0.163729 [THz] =       5.461401 [cm-1]
+ (  0.494810  -0.027915    -0.285679  -0.048359     0.026467   0.000000   )
+ (  0.492897   0.104772    -0.284575  -0.060490     0.029300   0.006228   )
+ (  0.494810   0.027922    -0.285680   0.048355     0.026467   0.000000   )
+     freq (    3) =       0.273473 [THz] =       9.122066 [cm-1]
+ ( -0.045387  -0.285702     0.026205  -0.494849    -0.066833  -0.000000   )
+ (  0.059951  -0.282045     0.103837  -0.488514    -0.000000  -0.000000   )
+ (  0.045388  -0.285702    -0.026204  -0.494849     0.066833   0.000000   )
+     freq (    4) =       1.650584 [THz] =      55.057559 [cm-1]
+ ( -0.465682   0.008644     0.268861   0.014983    -0.005123  -0.000000   )
+ (  0.549660   0.116840    -0.317346  -0.067458     0.004408   0.000937   )
+ ( -0.465682  -0.008654     0.268862  -0.014978    -0.005123   0.000000   )
+     freq (    5) =       2.088796 [THz] =      69.674735 [cm-1]
+ ( -0.611483   0.002066     0.351998   0.039059     0.000113   0.000006   )
+ ( -0.004211   0.017619    -0.007293   0.030516    -0.000000   0.000002   )
+ (  0.610606   0.032797    -0.353516   0.021318    -0.000113   0.000000   )
+     freq (    6) =       2.090175 [THz] =      69.720738 [cm-1]
+ (  0.038212   0.350133    -0.022063   0.606500     0.078412  -0.000000   )
+ (  0.018921   0.004022    -0.010926  -0.002322     0.048311   0.010269   )
+ (  0.038211  -0.350133    -0.022063  -0.606500     0.078412   0.000000   )
+     freq (    7) =       2.515999 [THz] =      83.924681 [cm-1]
+ (  0.003355   0.052658    -0.001937   0.091207    -0.698908   0.000000   )
+ (  0.003019  -0.014202     0.005229  -0.024599    -0.000000   0.000000   )
+ ( -0.003355   0.052658     0.001937   0.091207     0.698908   0.000000   )
+     freq (    8) =       2.862404 [THz] =      95.479522 [cm-1]
+ (  0.001165  -0.263016    -0.000673  -0.455557    -0.101397  -0.000000   )
+ ( -0.067852   0.319217    -0.117523   0.552901     0.000000  -0.000000   )
+ ( -0.001165  -0.263016     0.000673  -0.455557     0.101397   0.000000   )
+     freq (    9) =       3.451345 [THz] =     115.124470 [cm-1]
+ ( -0.003588  -0.011074     0.002071  -0.019181     0.534732  -0.000000   )
+ (  0.005275   0.001121    -0.003046  -0.000647    -0.639224  -0.135871   )
+ ( -0.003588   0.011074     0.002071   0.019181     0.534732   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0167      0.0289      0.0000
  **************************************************************************
-     freq (    1) =      -0.027853 [THz] =      -0.929068 [cm-1]
- ( -0.012764   0.025430     0.007369   0.044047    -0.575199  -0.000000   )
- ( -0.013714  -0.001441     0.007918   0.000834    -0.573409  -0.060268   )
- ( -0.012764  -0.025430     0.007370  -0.044045    -0.575200   0.000000   )
-     freq (    2) =       0.079742 [THz] =       2.659900 [cm-1]
- ( -0.498778   0.012215     0.287969   0.021200     0.016831  -0.000000   )
- ( -0.498178  -0.052379     0.287623   0.030243     0.015997   0.001681   )
- ( -0.498777  -0.012251     0.287971  -0.021176     0.016830   0.000000   )
-     freq (    3) =       0.137161 [THz] =       4.575193 [cm-1]
- ( -0.022584  -0.287911     0.013042  -0.498676    -0.033179  -0.000000   )
- (  0.030173  -0.287079     0.052264  -0.497234    -0.000001  -0.000000   )
- (  0.022584  -0.287911    -0.013036  -0.498676     0.033177   0.000000   )
-     freq (    4) =       1.648574 [THz] =      54.990500 [cm-1]
- ( -0.463610   0.003257     0.267665   0.005658    -0.001345  -0.000000   )
- (  0.562642   0.059145    -0.324841  -0.034147     0.001066   0.000112   )
- ( -0.463610  -0.003272     0.267665  -0.005650    -0.001345   0.000000   )
-     freq (    5) =       2.089720 [THz] =      69.705545 [cm-1]
- ( -0.612120   0.006362     0.353358   0.014487     0.000104   0.000001   )
- ( -0.001064   0.009886    -0.001842   0.017123    -0.000000   0.000000   )
- (  0.612081   0.009365    -0.353424   0.012753    -0.000104   0.000000   )
-     freq (    6) =       2.090492 [THz] =      69.731303 [cm-1]
- ( -0.018414  -0.352661     0.010631  -0.610836    -0.040616   0.000000   )
- ( -0.010998  -0.001156     0.006350   0.000667    -0.025422  -0.002672   )
- ( -0.018414   0.352661     0.010632   0.610836    -0.040616   0.000000   )
-     freq (    7) =       2.517481 [THz] =      83.974141 [cm-1]
- (  0.000168   0.070243    -0.000097   0.121665    -0.687508   0.000000   )
- (  0.006442  -0.061290     0.011158  -0.106158    -0.000000   0.000000   )
- ( -0.000168   0.070243     0.000097   0.121665     0.687508   0.000000   )
-     freq (    8) =       2.612079 [THz] =      87.129564 [cm-1]
- (  0.002809  -0.254529    -0.001622  -0.440857    -0.197051  -0.000000   )
- ( -0.033221   0.316080    -0.057541   0.547467     0.000000  -0.000000   )
- ( -0.002809  -0.254529     0.001622  -0.440857     0.197051   0.000000   )
-     freq (    9) =       3.484862 [THz] =     116.242491 [cm-1]
- ( -0.000896  -0.005705     0.000517  -0.009881     0.534523  -0.000000   )
- (  0.001312   0.000138    -0.000757  -0.000080    -0.650866  -0.068409   )
- ( -0.000896   0.005705     0.000517   0.009881     0.534523   0.000000   )
+     freq (    1) =       0.005895 [THz] =       0.196633 [cm-1]
+ (  0.022616   0.023783    -0.013057   0.041193    -0.575029   0.000000   )
+ (  0.021603   0.002271    -0.012472  -0.001311    -0.573180  -0.060244   )
+ (  0.022616  -0.023783    -0.013057  -0.041193    -0.575029   0.000000   )
+     freq (    2) =       0.081430 [THz] =       2.716216 [cm-1]
+ (  0.498394  -0.013884    -0.287749  -0.024053     0.024054   0.000000   )
+ (  0.497972   0.052341    -0.287505  -0.030219     0.024762   0.002603   )
+ (  0.498394   0.013888    -0.287749   0.024051     0.024054   0.000000   )
+     freq (    3) =       0.138148 [THz] =       4.608123 [cm-1]
+ ( -0.022421  -0.287907     0.012945  -0.498668    -0.033159  -0.000000   )
+ (  0.030175  -0.287098     0.052265  -0.497267    -0.000000  -0.000000   )
+ (  0.022421  -0.287907    -0.012945  -0.498668     0.033159   0.000000   )
+     freq (    4) =       1.648868 [THz] =      55.000307 [cm-1]
+ ( -0.463655   0.003199     0.267691   0.005565    -0.001377  -0.000000   )
+ (  0.562570   0.059142    -0.324800  -0.034145     0.001037   0.000109   )
+ ( -0.463655  -0.003220     0.267692  -0.005553    -0.001377   0.000000   )
+     freq (    5) =       2.095000 [THz] =      69.881663 [cm-1]
+ ( -0.611982  -0.015745     0.352564   0.027085     0.000090   0.000007   )
+ ( -0.001410   0.009781    -0.002442   0.016939    -0.000000   0.000002   )
+ (  0.611382   0.031335    -0.353603  -0.000091    -0.000090   0.000000   )
+     freq (    6) =       2.095532 [THz] =      69.899423 [cm-1]
+ (  0.018250   0.352649    -0.010538   0.610929     0.039757  -0.000000   )
+ (  0.010964   0.001152    -0.006332  -0.000666     0.024315   0.002556   )
+ (  0.018250  -0.352649    -0.010539  -0.610929     0.039757   0.000000   )
+     freq (    7) =       2.518475 [THz] =      84.007281 [cm-1]
+ (  0.000167   0.070687    -0.000097   0.122433    -0.687226   0.000000   )
+ (  0.006500  -0.061846     0.011259  -0.107121    -0.000000   0.000000   )
+ ( -0.000167   0.070687     0.000097   0.122433     0.687226   0.000000   )
+     freq (    8) =       2.612303 [THz] =      87.137053 [cm-1]
+ (  0.002813  -0.254360    -0.001624  -0.440565    -0.198510  -0.000000   )
+ ( -0.033202   0.315897    -0.057508   0.547150     0.000000  -0.000000   )
+ ( -0.002813  -0.254360     0.001624  -0.440565     0.198510   0.000000   )
+     freq (    9) =       3.485086 [THz] =     116.249948 [cm-1]
+ ( -0.000898  -0.005800     0.000518  -0.010046     0.534524  -0.000000   )
+ (  0.001313   0.000138    -0.000758  -0.000080    -0.650857  -0.068408   )
+ ( -0.000898   0.005800     0.000518   0.010046     0.534524   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0000      0.0000      0.0000
  **************************************************************************
-     freq (    1) =      -0.000000 [THz] =      -0.000001 [cm-1]
- ( -0.576114  -0.000000    -0.004645  -0.000000    -0.037480   0.000000   )
- ( -0.576114  -0.000000    -0.004645  -0.000000    -0.037480  -0.000000   )
- ( -0.576114  -0.000000    -0.004645  -0.000000    -0.037480   0.000000   )
-     freq (    2) =       0.000000 [THz] =       0.000001 [cm-1]
- (  0.006790  -0.000000    -0.576370   0.000000    -0.032936  -0.000000   )
- (  0.006790  -0.000000    -0.576370   0.000000    -0.032936  -0.000000   )
- (  0.006790  -0.000000    -0.576370   0.000000    -0.032936   0.000000   )
-     freq (    3) =       0.000000 [THz] =       0.000001 [cm-1]
- (  0.037151   0.000000     0.033306  -0.000000    -0.575190   0.000000   )
- (  0.037151   0.000000     0.033306  -0.000000    -0.575190   0.000000   )
- (  0.037151   0.000000     0.033306  -0.000000    -0.575190   0.000000   )
-     freq (    4) =       1.648096 [THz] =      54.974581 [cm-1]
- ( -0.296744  -0.000000    -0.444541  -0.000000    -0.000000  -0.000000   )
- (  0.363496   0.000000     0.544539   0.000000    -0.000000  -0.000000   )
- ( -0.296744  -0.000000    -0.444541  -0.000000     0.000000   0.000000   )
-     freq (    5) =       1.648096 [THz] =      54.974581 [cm-1]
- (  0.444541  -0.000000    -0.296744   0.000000    -0.000000  -0.000000   )
- ( -0.544539   0.000000     0.363496  -0.000000    -0.000000   0.000000   )
- (  0.444541  -0.000000    -0.296744  -0.000000     0.000000   0.000000   )
-     freq (    6) =       2.091775 [THz] =      69.774100 [cm-1]
- ( -0.541784  -0.000000     0.454389   0.000000     0.000000  -0.000000   )
- (  0.000000   0.000000     0.000000   0.000000    -0.000000  -0.000000   )
- (  0.541784   0.000000    -0.454389  -0.000000    -0.000000   0.000000   )
-     freq (    7) =       2.091775 [THz] =      69.774100 [cm-1]
- ( -0.454389   0.000000    -0.541784  -0.000000     0.000000   0.000000   )
- (  0.000000   0.000000    -0.000000  -0.000000     0.000000   0.000000   )
- (  0.454389  -0.000000     0.541784   0.000000    -0.000000   0.000000   )
-     freq (    8) =       2.524316 [THz] =      84.202124 [cm-1]
- ( -0.000000   0.000000     0.000000   0.000000    -0.707107  -0.000000   )
- (  0.000000   0.000000    -0.000000   0.000000    -0.000000  -0.000000   )
- (  0.000000   0.000000     0.000000  -0.000000     0.707107   0.000000   )
-     freq (    9) =       3.496306 [THz] =     116.624200 [cm-1]
- ( -0.000000   0.000000     0.000000   0.000000     0.534485   0.000000   )
- (  0.000000   0.000000    -0.000000   0.000000    -0.654715  -0.000000   )
- (  0.000000   0.000000     0.000000  -0.000000     0.534485   0.000000   )
+     freq (    1) =      -0.000003 [THz] =      -0.000115 [cm-1]
+ ( -0.432596   0.000000     0.382353  -0.000000    -0.000029   0.000000   )
+ ( -0.432596   0.000000     0.382353  -0.000000    -0.000029   0.000000   )
+ ( -0.432596   0.000000     0.382353  -0.000000    -0.000029   0.000000   )
+     freq (    2) =       0.000000 [THz] =       0.000002 [cm-1]
+ ( -0.000049   0.000000    -0.000011   0.000000     0.577350   0.000000   )
+ ( -0.000049   0.000000    -0.000011   0.000000     0.577350  -0.000000   )
+ ( -0.000049   0.000000    -0.000011   0.000000     0.577350   0.000000   )
+     freq (    3) =       0.000001 [THz] =       0.000040 [cm-1]
+ ( -0.382353   0.000000    -0.432596   0.000000    -0.000040  -0.000000   )
+ ( -0.382353   0.000000    -0.432596   0.000000    -0.000040  -0.000000   )
+ ( -0.382353   0.000000    -0.432596   0.000000    -0.000040   0.000000   )
+     freq (    4) =       1.648353 [THz] =      54.983123 [cm-1]
+ (  0.282374  -0.000000     0.453805  -0.000000     0.000000  -0.000000   )
+ ( -0.345893   0.000000    -0.555887   0.000000     0.000000   0.000000   )
+ (  0.282374  -0.000000     0.453805  -0.000000    -0.000000   0.000000   )
+     freq (    5) =       1.648353 [THz] =      54.983123 [cm-1]
+ ( -0.453805   0.000000     0.282374  -0.000000     0.000000  -0.000000   )
+ (  0.555887  -0.000000    -0.345893   0.000000     0.000000   0.000000   )
+ ( -0.453805   0.000000     0.282374  -0.000000    -0.000000   0.000000   )
+     freq (    6) =       2.097247 [THz] =      69.956627 [cm-1]
+ ( -0.575058  -0.000000    -0.411471   0.000000    -0.000000  -0.000000   )
+ (  0.000000   0.000000     0.000000  -0.000000     0.000000   0.000000   )
+ (  0.575058   0.000000     0.411471   0.000000    -0.000000   0.000000   )
+     freq (    7) =       2.097247 [THz] =      69.956631 [cm-1]
+ (  0.411471   0.000000    -0.575058   0.000000    -0.000000   0.000000   )
+ ( -0.000000  -0.000000    -0.000000  -0.000000     0.000000  -0.000000   )
+ ( -0.411471   0.000000     0.575058   0.000000    -0.000000   0.000000   )
+     freq (    8) =       2.525351 [THz] =      84.236627 [cm-1]
+ (  0.000000   0.000000    -0.000000   0.000000    -0.707107   0.000000   )
+ (  0.000000  -0.000000    -0.000000   0.000000     0.000000  -0.000000   )
+ ( -0.000000   0.000000     0.000000   0.000000     0.707107   0.000000   )
+     freq (    9) =       3.496516 [THz] =     116.631220 [cm-1]
+ ( -0.000000   0.000000    -0.000000   0.000000     0.534485  -0.000000   )
+ (  0.000000   0.000000    -0.000000  -0.000000    -0.654715   0.000000   )
+ (  0.000000   0.000000     0.000000   0.000000     0.534485   0.000000   )
  **************************************************************************
diff --git a/user_static/data/PbI2/q2r.in b/user_static/data/PbI2/q2r.in
old mode 100644
new mode 100755
index f62e1c9..3adcee6
--- a/user_static/data/PbI2/q2r.in
+++ b/user_static/data/PbI2/q2r.in
@@ -3,4 +3,5 @@
   fildyn = 'DYN_MAT/dynamical-matrix-'
   flfrc = 'real_space_force_constants.dat'
   zasr = 'simple'
+  prt_lr = .true.
 /
diff --git a/user_static/data/PbI2/real_space_force_constants.dat b/user_static/data/PbI2/real_space_force_constants.dat
old mode 100644
new mode 100755
index 7a92e76..a6e41ab
--- a/user_static/data/PbI2/real_space_force_constants.dat
+++ b/user_static/data/PbI2/real_space_force_constants.dat
@@ -25,2999 +25,2999 @@
       0.0000000      0.0000000     -0.2079782
    6   6   1
    1   1   1   1
-   1   1   1   3.72583362947E-02
-   2   1   1   1.41962697590E-03
-   3   1   1  -1.01236047639E-04
-   4   1   1  -8.87546595845E-05
-   5   1   1  -1.01236047639E-04
-   6   1   1   1.41962697590E-03
-   1   2   1  -2.46710394322E-04
-   2   2   1  -2.46710394444E-04
-   3   2   1   3.31400793120E-04
-   4   2   1   6.92507055499E-05
-   5   2   1   6.92507055499E-05
-   6   2   1   3.31400793125E-04
-   1   3   1   3.39250394913E-05
-   2   3   1  -2.14027274436E-04
-   3   3   1   3.39250394606E-05
-   4   3   1   5.73399094475E-05
-   5   3   1   5.26764792854E-05
-   6   3   1   5.73399094590E-05
-   1   4   1   9.78043983395E-06
-   2   4   1  -8.54173495142E-06
-   3   4   1  -8.54173496289E-06
-   4   4   1   9.78043981375E-06
-   5   4   1  -8.54173496289E-06
-   6   4   1  -8.54173495142E-06
-   1   5   1   3.39250394913E-05
-   2   5   1   5.73399094590E-05
-   3   5   1   5.26764792854E-05
-   4   5   1   5.73399094475E-05
-   5   5   1   3.39250394606E-05
-   6   5   1  -2.14027274436E-04
-   1   6   1  -2.46710394322E-04
-   2   6   1   3.31400793125E-04
-   3   6   1   6.92507055499E-05
-   4   6   1   6.92507055499E-05
-   5   6   1   3.31400793120E-04
-   6   6   1  -2.46710394444E-04
+   1   1   1   3.72583362947E-02  -9.61141572519E-04
+   2   1   1   1.41962697590E-03  -3.08164530923E-03
+   3   1   1  -1.01236047639E-04  -8.86040063472E-04
+   4   1   1  -8.87546595845E-05  -6.09302840416E-04
+   5   1   1  -1.01236047639E-04  -8.86040063472E-04
+   6   1   1   1.41962697590E-03  -3.08164530923E-03
+   1   2   1  -2.46710394322E-04   9.54819005433E-04
+   2   2   1  -2.46710394444E-04   9.54819005555E-04
+   3   2   1   3.31400793120E-04  -6.81949682008E-04
+   4   2   1   6.92507055499E-05  -5.10688761105E-04
+   5   2   1   6.92507055499E-05  -5.10688761105E-04
+   6   2   1   3.31400793125E-04  -6.81949682014E-04
+   1   3   1   3.39250394913E-05   5.90496827309E-05
+   2   3   1  -2.14027274436E-04   5.44605607769E-04
+   3   3   1   3.39250394606E-05   5.90496827616E-05
+   4   3   1   5.73399094475E-05  -2.16407409448E-04
+   5   3   1   5.26764792854E-05  -2.27875923730E-04
+   6   3   1   5.73399094590E-05  -2.16407409459E-04
+   1   4   1   9.78043983395E-06  -4.56268287228E-05
+   2   4   1  -8.54173495142E-06   2.28095127292E-05
+   3   4   1  -8.54173496289E-06   2.28095127407E-05
+   4   4   1   9.78043981375E-06  -4.56268287026E-05
+   5   4   1  -8.54173496289E-06   2.28095127407E-05
+   6   4   1  -8.54173495142E-06   2.28095127292E-05
+   1   5   1   3.39250394913E-05   5.90496827309E-05
+   2   5   1   5.73399094590E-05  -2.16407409459E-04
+   3   5   1   5.26764792854E-05  -2.27875923730E-04
+   4   5   1   5.73399094475E-05  -2.16407409448E-04
+   5   5   1   3.39250394606E-05   5.90496827616E-05
+   6   5   1  -2.14027274436E-04   5.44605607769E-04
+   1   6   1  -2.46710394322E-04   9.54819005433E-04
+   2   6   1   3.31400793125E-04  -6.81949682014E-04
+   3   6   1   6.92507055499E-05  -5.10688761105E-04
+   4   6   1   6.92507055499E-05  -5.10688761105E-04
+   5   6   1   3.31400793120E-04  -6.81949682008E-04
+   6   6   1  -2.46710394444E-04   9.54819005555E-04
    1   1   1   2
-   1   1   1   9.71187790339E-03
-   2   1   1  -2.08740830257E-03
-   3   1   1  -6.56269454091E-04
-   4   1   1  -3.28470777837E-04
-   5   1   1  -6.56269454406E-04
-   6   1   1  -2.08740830223E-03
-   1   2   1  -1.97117564328E-02
-   2   2   1  -1.97117564324E-02
-   3   2   1   5.58707486799E-04
-   4   2   1   8.39997875985E-05
-   5   2   1   8.39997879107E-05
-   6   2   1   5.58707486810E-04
-   1   3   1  -2.92543228060E-04
-   2   3   1   6.30785967361E-04
-   3   3   1  -2.92543228290E-04
-   4   3   1   9.98574075824E-05
-   5   3   1   7.69696217732E-05
-   6   3   1   9.98574072628E-05
-   1   4   1   4.26467303719E-05
-   2   4   1  -1.78491063447E-04
-   3   4   1  -1.78491063096E-04
-   4   4   1   4.26467304129E-05
-   5   4   1   1.26586876332E-04
-   6   4   1   1.26586876628E-04
-   1   5   1   1.37955875496E-04
-   2   5   1  -1.47023413128E-04
-   3   5   1  -2.09776777937E-04
-   4   5   1  -1.47023413407E-04
-   5   5   1   1.37955875849E-04
-   6   5   1   2.34826809849E-04
-   1   6   1   5.99521995737E-04
-   2   6   1  -2.85977033625E-04
-   3   6   1  -3.24373676670E-04
-   4   6   1  -3.24373676353E-04
-   5   6   1  -2.85977033589E-04
-   6   6   1   5.99521995517E-04
+   1   1   1   9.71187790339E-03  -1.57010484589E-02
+   2   1   1  -2.08740830257E-03   2.68146552479E-03
+   3   1   1  -6.56269454091E-04   1.46880223187E-03
+   4   1   1  -3.28470777837E-04   1.09858466673E-03
+   5   1   1  -6.56269454406E-04   1.46880223218E-03
+   6   1   1  -2.08740830223E-03   2.68146552446E-03
+   1   2   1  -1.97117564328E-02   9.75280873410E-03
+   2   2   1  -1.97117564324E-02   9.75280873363E-03
+   3   2   1   5.58707486799E-04   2.61813203714E-03
+   4   2   1   8.39997875985E-05   1.29785018800E-03
+   5   2   1   8.39997879107E-05   1.29785018769E-03
+   6   2   1   5.58707486810E-04   2.61813203713E-03
+   1   3   1  -2.92543228060E-04   2.59064395850E-04
+   2   3   1   6.30785967361E-04  -3.25898363573E-03
+   3   3   1  -2.92543228290E-04   2.59064396081E-04
+   4   3   1   9.98574075824E-05   8.90509090374E-04
+   5   3   1   7.69696217732E-05   8.04818716614E-04
+   6   3   1   9.98574072628E-05   8.90509090693E-04
+   1   4   1   4.26467303719E-05   1.66411602961E-04
+   2   4   1  -1.78491063447E-04  -4.52176023701E-04
+   3   4   1  -1.78491063096E-04  -4.52176024052E-04
+   4   4   1   4.26467304129E-05   1.66411602920E-04
+   5   4   1   1.26586876332E-04   2.86096877483E-04
+   6   4   1   1.26586876628E-04   2.86096877186E-04
+   1   5   1   1.37955875496E-04  -3.58314877305E-05
+   2   5   1  -1.47023413128E-04   1.47468026283E-04
+   3   5   1  -2.09776777937E-04   1.01462328439E-04
+   4   5   1  -1.47023413407E-04   1.47468026562E-04
+   5   5   1   1.37955875849E-04  -3.58314880837E-05
+   6   5   1   2.34826809849E-04  -3.24839697037E-04
+   1   6   1   5.99521995737E-04  -1.12316429701E-03
+   2   6   1  -2.85977033625E-04   4.94182509687E-04
+   3   6   1  -3.24373676670E-04   6.41463701073E-04
+   4   6   1  -3.24373676353E-04   6.41463700755E-04
+   5   6   1  -2.85977033589E-04   4.94182509651E-04
+   6   6   1   5.99521995517E-04  -1.12316429679E-03
    1   1   1   3
-   1   1   1   5.05787715162E-03
-   2   1   1   9.80339186452E-04
-   3   1   1   2.97139978958E-04
-   4   1   1   2.97140094623E-04
-   5   1   1   9.80338354996E-04
-   6   1   1   5.05787620441E-03
-   1   2   1  -3.16843607763E-03
-   2   2   1  -6.99358386633E-03
-   3   2   1  -4.46991490997E-04
-   4   2   1  -8.31888223319E-05
-   5   2   1  -4.46992663079E-04
-   6   2   1  -6.99358496791E-03
-   1   3   1   2.58895703450E-04
-   2   3   1   2.58895161441E-04
-   3   3   1  -3.03728162915E-04
-   4   3   1  -1.71199510683E-04
-   5   3   1  -1.71199457030E-04
-   6   3   1  -3.03727567283E-04
-   1   4   1   1.14070921919E-04
-   2   4   1   1.94887974108E-04
-   3   4   1   1.14070242737E-04
-   4   4   1  -1.28068206695E-04
-   5   4   1  -1.75499820586E-04
-   6   4   1  -1.28069927227E-04
-   1   5   1   5.81118409539E-05
-   2   5   1   1.87778927644E-04
-   3   5   1   1.87778636732E-04
-   4   5   1   5.81121649982E-05
-   5   5   1  -2.68401376026E-04
-   6   5   1  -2.68401990975E-04
-   1   6   1   9.59157180834E-05
-   2   6   1   3.30904500464E-04
-   3   6   1   2.63464802259E-04
-   4   6   1   3.30902919498E-04
-   5   6   1   9.59148065156E-05
-   6   6   1  -1.57355129699E-03
+   1   1   1   5.05787715162E-03  -4.87640437385E-03
+   2   1   1   9.80339186452E-04  -1.30906601614E-03
+   3   1   1   2.97139978958E-04  -6.48925090472E-04
+   4   1   1   2.97140094623E-04  -6.48925094623E-04
+   5   1   1   9.80338354996E-04  -1.30906602126E-03
+   6   1   1   5.05787620441E-03  -4.87640437472E-03
+   1   2   1  -3.16843607763E-03   7.85052422232E-03
+   2   2   1  -6.99358386633E-03  -1.34073276258E-03
+   3   2   1  -4.46991490997E-04  -7.34401119953E-04
+   4   2   1  -8.31888223319E-05  -5.49292330346E-04
+   5   2   1  -4.46992663079E-04  -7.34401109733E-04
+   6   2   1  -6.99358496791E-03  -1.34073276339E-03
+   1   3   1   2.58895703450E-04   5.61582145118E-04
+   2   3   1   2.58895161441E-04   5.61582145239E-04
+   3   3   1  -3.03728162915E-04  -2.47091256394E-04
+   4   3   1  -1.71199510683E-04  -3.20731854148E-04
+   5   3   1  -1.71199457030E-04  -3.20731853010E-04
+   6   3   1  -3.03727567283E-04  -2.47091255346E-04
+   1   4   1   1.14070921919E-04   1.79157447477E-05
+   2   4   1   1.94887974108E-04   1.62419857430E-04
+   3   4   1   1.14070242737E-04   1.79157445223E-05
+   4   4   1  -1.28068206695E-04  -7.37340155277E-05
+   5   4   1  -1.75499820586E-04  -5.07311666734E-05
+   6   4   1  -1.28069927227E-04  -7.37340154218E-05
+   1   5   1   5.81118409539E-05  -8.32058006334E-05
+   2   5   1   1.87778927644E-04  -1.43048438348E-04
+   3   5   1   1.87778636732E-04  -1.43048437803E-04
+   4   5   1   5.81121649982E-05  -8.32058001666E-05
+   5   5   1  -2.68401376026E-04   2.26088017558E-04
+   6   5   1  -2.68401990975E-04   2.26088017629E-04
+   1   6   1   9.59157180834E-05  -1.29532196099E-04
+   2   6   1   3.30904500464E-04  -4.45254546948E-04
+   3   6   1   2.63464802259E-04  -4.02409362780E-04
+   4   6   1   3.30902919498E-04  -4.45254544598E-04
+   5   6   1   9.59148065156E-05  -1.29532195565E-04
+   6   6   1  -1.57355129699E-03   1.62949181478E-03
    1   1   2   1
-   1   1   1   9.71187790339E-03
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-   3   1   1  -6.56269454406E-04
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-   1   2   1   5.99521995737E-04
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-   4   2   1  -3.24373676353E-04
-   5   2   1  -3.24373676670E-04
-   6   2   1  -2.85977033625E-04
-   1   3   1   1.37955875496E-04
-   2   3   1   2.34826809849E-04
-   3   3   1   1.37955875849E-04
-   4   3   1  -1.47023413407E-04
-   5   3   1  -2.09776777937E-04
-   6   3   1  -1.47023413128E-04
-   1   4   1   4.26467303719E-05
-   2   4   1   1.26586876628E-04
-   3   4   1   1.26586876332E-04
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-   6   4   1  -1.78491063447E-04
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-   2   5   1   9.98574072628E-05
-   3   5   1   7.69696217732E-05
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-   3   6   1   8.39997879107E-05
-   4   6   1   8.39997875985E-05
-   5   6   1   5.58707486799E-04
-   6   6   1  -1.97117564324E-02
+   1   1   1   9.71187790339E-03  -1.57010484589E-02
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+   1   2   1   5.99521995737E-04  -1.12316429701E-03
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+   1   3   1   1.37955875496E-04  -3.58314877305E-05
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+   1   5   1  -2.92543228060E-04   2.59064395850E-04
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+   6   5   1   6.30785967361E-04  -3.25898363573E-03
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+   3   6   1   8.39997879107E-05   1.29785018769E-03
+   4   6   1   8.39997875985E-05   1.29785018800E-03
+   5   6   1   5.58707486799E-04   2.61813203714E-03
+   6   6   1  -1.97117564324E-02   9.75280873363E-03
    1   1   2   2
-   1   1   1   6.82615988894E-02
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-   4   3   1   1.50300471123E-04
-   5   3   1   1.75985361586E-04
-   6   3   1   1.50300471169E-04
-   1   4   1  -8.63174073308E-05
-   2   4   1   3.72705601943E-05
-   3   4   1   3.72705601484E-05
-   4   4   1  -8.63174074117E-05
-   5   4   1   3.72705601484E-05
-   6   4   1   3.72705601943E-05
-   1   5   1  -2.21511230924E-04
-   2   5   1   1.50300471169E-04
-   3   5   1   1.75985361586E-04
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diff --git a/user_static/data/PbI2/scf.in b/user_static/data/PbI2/scf.in
old mode 100644
new mode 100755
diff --git a/user_static/data/PbI2/scf.out b/user_static/data/PbI2/scf.out
old mode 100644
new mode 100755
diff --git a/user_static/data/PbI2/uuids.json b/user_static/data/PbI2/uuids.json
old mode 100644
new mode 100755
diff --git a/user_static/data/PbTe.json b/user_static/data/PbTe.json
index 74864ea..06e02fb 100644
--- a/user_static/data/PbTe.json
+++ b/user_static/data/PbTe.json
@@ -1 +1 @@
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\ No newline at end of file
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[-0.044175, 0.604251], [-0.149081, 0.0]]], [[[-0.241665, 0.354145], [-0.354145, 0.650596], [0.061272, 0.035375]], [[-0.065673, -0.241764], [0.037917, -0.418748], [0.151425, 0.0]]], [[[0.628237, 0.393168], [-0.393167, -0.174247], [-0.033873, -0.019556]], [[-0.43703, 0.048486], [0.252319, 0.083981], [0.01414, 0.0]]], [[[-0.041478, -0.003485], [0.003485, 0.037454], [-0.735715, -0.424765]], [[0.029855, 0.059184], [-0.017237, 0.10251], [0.509854, 0.0]]]], [[[[-0.532578, -0.27038], [0.336027, 0.091993], [0.103958, 0.046285]], [[-0.606713, 0.03853], [0.350286, 0.066731], [0.110409, 0.0]]], [[[-0.104566, -0.010148], [0.02913, 0.076029], [-0.635069, -0.282751]], [[-0.107861, -0.05988], [0.062274, -0.103716], [-0.684995, 0.0]]], [[[0.191982, -0.294538], [0.215254, -0.562368], [-0.038054, -0.016943]], [[-0.056763, -0.351796], [0.032772, -0.60933], [0.112801, 0.0]]], [[[-0.200583, 0.378368], [-0.285508, 0.682917], [0.046398, 0.020658]], [[-0.04845, -0.249277], [0.027972, -0.43176], [0.1202, 0.0]]], [[[0.666467, 0.321602], [-0.406126, -0.137743], [-0.023013, -0.010246]], [[-0.443891, 0.035391], [0.25628, 0.0613], [0.010925, 0.0]]], [[[-0.027204, 0.00119], [0.004291, 0.02495], [-0.777076, -0.345977]], [[0.019336, 0.047596], [-0.011163, 0.082439], [0.515277, 0.0]]]], [[[[-0.560178, -0.206884], [0.3403, 0.067488], [0.127809, 0.041528]], [[-0.602614, 0.028243], [0.347919, 0.048915], [0.132664, 0.0]]], [[[-0.11844, -0.013355], [0.051327, 0.0602], [-0.658894, -0.214087]], [[-0.12136, -0.042287], [0.070067, -0.073245], [-0.687583, 0.0]]], [[[0.147784, -0.319719], [0.164267, -0.583568], [-0.030325, -0.009853]], [[-0.039779, -0.353142], [0.022966, -0.61166], [0.080256, 0.0]]], [[[-0.1553, 0.398238], [-0.214876, 0.70735], [0.032754, 0.010642]], [[-0.033501, -0.255015], [0.019342, -0.441699], [0.089221, 0.0]]], [[[0.696912, 0.245707], [-0.415438, -0.101615], [-0.013533, -0.004397]], [[-0.448693, 0.024198], [0.259053, 0.041913], [0.007026, 0.0]]], [[[-0.015592, 0.003311], [0.003317, 0.015586], [-0.809496, -0.263021]], [[0.010952, 0.035736], [-0.006323, 0.061896], [0.519384, 0.0]]]], [[[[-0.581155, -0.140034], [0.343282, 0.044376], [0.140486, 0.029861]], [[-0.60027, 0.018381], [0.346565, 0.031835], [0.142923, 0.0]]], [[[-0.125056, -0.010549], [0.064671, 0.041515], [-0.676637, -0.143824]], [[-0.126526, -0.027166], [0.07305, -0.047054], [-0.689582, 0.0]]], [[[0.100281, -0.338327], [0.111013, -0.599324], [-0.021051, -0.004474]], [[-0.025214, -0.353559], [0.014558, -0.612383], [0.051358, 0.0]]], [[[-0.106232, 0.413165], [-0.143319, 0.724269], [0.021378, 0.004544]], [[-0.020983, -0.259017], [0.012115, -0.44863], [0.058995, 0.0]]], [[[0.719194, 0.166094], [-0.421438, -0.066675], [-0.006208, -0.00132]], [[-0.451812, 0.014887], [0.260854, 0.025786], [0.00341, 0.0]]], [[[-0.007069, 0.003587], [0.001691, 0.009175], [-0.832779, -0.177013]], [[0.004878, 0.023677], [-0.002817, 0.041011], [0.522227, 0.0]]]], [[[[-0.597849, -0.070994], [0.347126, 0.022354], [0.125707, 0.013212]], [[-0.602689, 0.008898], [0.347962, 0.01541], [0.126236, 0.0]]], [[[0.109793, 0.003182], [-0.061383, -0.020927], [0.691738, 0.072705]], [[0.110006, 0.013884], [-0.063512, 0.024049], [0.695008, 0.0]]], [[[0.050518, -0.349732], [0.056071, -0.609058], [-0.010559, -0.00111]], [[-0.012359, -0.353584], [0.007136, -0.612426], [0.025234, 0.0]]], [[[-0.054293, 0.422501], [-0.071456, 0.734166], [0.011792, 0.001239]], [[-0.010325, -0.261382], [0.005961, -0.452727], [0.029576, 0.0]]], [[[0.732819, 0.083782], [-0.424716, -0.032935], [-0.001581, -0.000166]], [[-0.453559, 0.007034], [0.261862, 0.012185], [0.000897, 0.0]]], [[[-0.001827, 0.002534], [0.0004, 0.004764], [-0.846802, -0.089002]], [[0.001216, 0.011589], [-0.000702, 0.020073], [0.523864, 0.0]]]], [[[[-0.597661, 0.0], [0.377889, -0.0], [0.000864, 0.0]], [[-0.597661, 0.0], [0.377889, -0.0], [0.000864, 0.0]]], [[[0.000809, -0.0], [-0.000338, 0.0], [0.707106, -0.0]], [[0.000809, -0.0], [-0.000338, 0.0], [0.707106, 0.0]]], [[[0.37789, 0.0], [0.597662, 0.0], [-0.000146, -0.0]], [[0.37789, -0.0], [0.597662, 0.0], [-0.000146, 0.0]]], [[[-8.4e-05, -0.0], [-0.851489, 0.0], [0.0, -0.0]], [[5.2e-05, -0.0], [0.524373, 0.0], [-0.0, 0.0]]], [[[-0.851489, -0.0], [8.4e-05, -0.0], [-0.0, 0.0]], [[0.524373, -0.0], [-5.2e-05, -0.0], [0.0, 0.0]]], [[[0.0, -0.0], [-0.0, 0.0], [-0.851489, -0.0]], [[-0.0, -0.0], [0.0, 0.0], [0.524373, 0.0]]]]]}
\ No newline at end of file
diff --git a/user_static/data/PbTe/DYN_MAT/dynamical-matrix-0 b/user_static/data/PbTe/DYN_MAT/dynamical-matrix-0
old mode 100644
new mode 100755
diff --git a/user_static/data/PbTe/DYN_MAT/dynamical-matrix-1 b/user_static/data/PbTe/DYN_MAT/dynamical-matrix-1
old mode 100644
new mode 100755
diff --git a/user_static/data/PbTe/DYN_MAT/dynamical-matrix-2 b/user_static/data/PbTe/DYN_MAT/dynamical-matrix-2
old mode 100644
new mode 100755
diff --git a/user_static/data/PbTe/DYN_MAT/dynamical-matrix-3 b/user_static/data/PbTe/DYN_MAT/dynamical-matrix-3
old mode 100644
new mode 100755
diff --git a/user_static/data/PbTe/DYN_MAT/dynamical-matrix-4 b/user_static/data/PbTe/DYN_MAT/dynamical-matrix-4
old mode 100644
new mode 100755
diff --git a/user_static/data/PbTe/DYN_MAT/dynamical-matrix-5 b/user_static/data/PbTe/DYN_MAT/dynamical-matrix-5
old mode 100644
new mode 100755
diff --git a/user_static/data/PbTe/DYN_MAT/dynamical-matrix-6 b/user_static/data/PbTe/DYN_MAT/dynamical-matrix-6
old mode 100644
new mode 100755
diff --git a/user_static/data/PbTe/DYN_MAT/dynamical-matrix-7 b/user_static/data/PbTe/DYN_MAT/dynamical-matrix-7
old mode 100644
new mode 100755
diff --git a/user_static/data/PbTe/matdyn.frq b/user_static/data/PbTe/matdyn.frq
new file mode 100755
index 0000000..6810b8c
--- /dev/null
+++ b/user_static/data/PbTe/matdyn.frq
@@ -0,0 +1,123 @@
+ &plot nbnd=   6, nks=  61 /
+            0.000000  0.000000  0.000000
+   -0.0000    0.0000    0.0001  112.1390  112.1390  150.7433
+            0.025000  0.014434  0.000000
+    1.4352    2.8309    5.1306  112.0911  121.1422  150.5661
+            0.050000  0.028868  0.000000
+    3.1010    5.6550   10.1881  111.9526  123.4479  150.0469
+            0.075000  0.043301  0.000000
+    4.6120    8.4564   15.0455  111.7386  124.1621  149.2190
+            0.100000  0.057735  0.000000
+    5.8457   11.2041   19.6125  111.4709  124.2707  148.1334
+            0.125000  0.072169  0.000000
+    6.7122   13.8520   23.8225  111.1739  124.1708  146.8545
+            0.150000  0.086603  0.000000
+    7.1701   16.3436   27.6370  110.8709  124.0771  145.4556
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+    7.2701   18.6196   31.0438  110.5806  124.0972  144.0140
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+    7.2042   20.6275   34.0496  110.3152  124.2503  142.6083
+            0.225000  0.129904  0.000000
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+            0.416667  0.433013  0.000000
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+            0.408333  0.447446  0.000000
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+            0.391667  0.476314  0.000000
+   21.7023   37.4184   45.2825  113.7577  124.2981  130.0704
+            0.383333  0.490748  0.000000
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+            0.375000  0.505181  0.000000
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+            0.366667  0.519615  0.000000
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+            0.333333  0.577350  0.000000
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+            0.316667  0.548483  0.000000
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+            0.300000  0.519615  0.000000
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+            0.283333  0.490748  0.000000
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+            0.266667  0.461880  0.000000
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+            0.216667  0.375278  0.000000
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+            0.166667  0.288675  0.000000
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+            0.133333  0.230940  0.000000
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+    6.6362   17.3884   25.9517  111.0768  124.1024  145.7109
+            0.066667  0.115470  0.000000
+    6.0753   13.9796   21.6667  111.3498  124.2123  147.3356
+            0.050000  0.086603  0.000000
+    4.9580   10.4943   16.8230  111.6401  124.2532  148.7366
+            0.033333  0.057735  0.000000
+    3.4197    6.9676   11.5053  111.8978  123.7701  149.8205
+            0.016667  0.028868  0.000000
+    1.6305    3.4372    5.8433  112.0756  121.6916  150.5074
+            0.000000  0.000000  0.000000
+   -0.0000    0.0000    0.0001  112.1390  112.1390  150.7433
diff --git a/user_static/data/PbTe/matdyn.frq.gp b/user_static/data/PbTe/matdyn.frq.gp
new file mode 100755
index 0000000..bb6b9fa
--- /dev/null
+++ b/user_static/data/PbTe/matdyn.frq.gp
@@ -0,0 +1,61 @@
+  0.000000      -0.0000    0.0000    0.0001  112.1390  112.1390  150.7433
+  0.028868       1.4352    2.8309    5.1306  112.0911  121.1422  150.5661
+  0.057735       3.1010    5.6550   10.1881  111.9526  123.4479  150.0469
+  0.086603       4.6120    8.4564   15.0455  111.7386  124.1621  149.2190
+  0.115470       5.8457   11.2041   19.6125  111.4709  124.2707  148.1334
+  0.144338       6.7122   13.8520   23.8225  111.1739  124.1708  146.8545
+  0.173205       7.1701   16.3436   27.6370  110.8709  124.0771  145.4556
+  0.202073       7.2701   18.6196   31.0438  110.5806  124.0972  144.0140
+  0.230940       7.2042   20.6275   34.0496  110.3152  124.2503  142.6083
+  0.259808       7.3128   22.3296   36.6691  110.0814  124.4856  141.3138
+  0.288675       7.9543   23.7109   38.9135  109.8809  124.7133  140.1975
+  0.317543       9.2618   24.7838   40.7845  109.7127  124.8434  139.3070
+  0.346410      11.0930   25.5890   42.2727  109.5740  124.8226  138.6577
+  0.375278      13.2095   26.1886   43.3625  109.4607  124.6536  138.2267
+  0.404145      15.4077   26.6539   44.0430  109.3685  124.3862  137.9633
+  0.433013      17.5414   27.0470   44.3242  109.2933  124.0888  137.8099
+  0.461880      19.5029   27.4050   44.2539  109.2322  123.8206  137.7197
+  0.490748      21.1992   27.7329   43.9301  109.1838  123.6156  137.6630
+  0.519615      22.5329   28.0076   43.5001  109.1480  123.4819  137.6252
+  0.548483      23.3976   28.1935   43.1388  109.1258  123.4107  137.6023
+  0.577350      23.6990   28.2595   42.9978  109.1182  123.3889  137.5944
+  0.594017      23.6573   28.4248   42.9902  109.1665  123.3874  137.5283
+  0.610684      23.5462   28.8971   42.9692  109.3091  123.3839  137.3320
+  0.627350      23.3941   29.6202   42.9402  109.5396  123.3808  137.0111
+  0.644017      23.2242   30.5284   42.9127  109.8479  123.3821  136.5748
+  0.660684      23.0492   31.5559   42.9001  110.2210  123.3926  136.0355
+  0.677350      22.8747   32.6373   42.9200  110.6436  123.4180  135.4083
+  0.694017      22.7023   33.7080   42.9940  111.0998  123.4635  134.7101
+  0.710684      22.5323   34.7057   43.1462  111.5739  123.5339  133.9592
+  0.727350      22.3641   35.5758   43.3975  112.0509  123.6323  133.1747
+  0.744017      22.1971   36.2813   43.7574  112.5178  123.7601  132.3757
+  0.760684      22.0308   36.8108   44.2146  112.9635  123.9162  131.5805
+  0.777350      21.8654   37.1795   44.7372  113.3791  124.0974  130.8067
+  0.794017      21.7023   37.4184   45.2825  113.7577  124.2981  130.0704
+  0.810684      21.5440   37.5616   45.8097  114.0935  124.5115  129.3862
+  0.827350      21.3946   37.6383   46.2871  114.3824  124.7289  128.7677
+  0.844017      21.2599   37.6712   46.6935  114.6208  124.9399  128.2278
+  0.860684      21.1462   37.6772   47.0161  114.8065  125.1319  127.7808
+  0.877350      21.0602   37.6693   47.2484  114.9382  125.2875  127.4437
+  0.894017      21.0072   37.6580   47.3880  115.0160  125.3870  127.2360
+  0.910684      20.9896   37.6524   47.4345  115.0414  125.4187  127.1683
+  0.944017      21.0486   37.6906   47.2503  114.9466  125.3519  127.3785
+  0.977350      21.1560   37.8424   46.7017  114.6851  125.3075  127.8562
+  1.010684      21.1446   38.1461   45.7952  114.2957  125.4044  128.4888
+  1.044017      20.8072   38.5927   44.5504  113.8202  125.6579  129.2548
+  1.077350      19.9679   39.0909   43.0236  113.2994  126.0226  130.1606
+  1.110684      18.5345   39.3954   41.3885  112.7696  126.4074  131.2188
+  1.144017      16.5163   38.6180   40.4475  112.2600  126.6990  132.4356
+  1.177350      14.0287   36.6994   40.1772  111.7941  126.7968  133.8027
+  1.210684      11.3027   34.4922   39.6487  111.3915  126.6431  135.2992
+  1.244017       8.7065   32.1120   38.6787  111.0705  126.2414  136.9015
+  1.277350       6.7696   29.5500   37.2200  110.8481  125.6606  138.5896
+  1.310684       5.9922   26.7890   35.2462  110.7378  125.0256  140.3458
+  1.344017       6.2011   23.8277   32.7297  110.7452  124.4856  142.1469
+  1.377350       6.6104   20.6836   29.6393  110.8646  124.1644  143.9549
+  1.410684       6.6362   17.3884   25.9517  111.0768  124.1024  145.7109
+  1.444017       6.0753   13.9796   21.6667  111.3498  124.2123  147.3356
+  1.477350       4.9580   10.4943   16.8230  111.6401  124.2532  148.7366
+  1.510684       3.4197    6.9676   11.5053  111.8978  123.7701  149.8205
+  1.544017       1.6305    3.4372    5.8433  112.0756  121.6916  150.5074
+  1.577350      -0.0000    0.0000    0.0001  112.1390  112.1390  150.7433
diff --git a/user_static/data/PbTe/matdyn.in b/user_static/data/PbTe/matdyn.in
old mode 100644
new mode 100755
index c6f5410..461f5fe
--- a/user_static/data/PbTe/matdyn.in
+++ b/user_static/data/PbTe/matdyn.in
@@ -1,9 +1,10 @@
 &INPUT
-asr = 'simple'
+asr = 'all'
+read_lr = .true.
 loto_2d = .true.
 fldos = ''
 flfrc = 'real_space_force_constants.dat'
-flfrq = ''
+flfrq = 'matdyn.frq'
 flvec = 'matdyn.modes'
 q_in_cryst_coord = .true.
 q_in_band_form = .true.
diff --git a/user_static/data/PbTe/matdyn.modes b/user_static/data/PbTe/matdyn.modes
old mode 100644
new mode 100755
index 1e22e41..9b0201b
--- a/user_static/data/PbTe/matdyn.modes
+++ b/user_static/data/PbTe/matdyn.modes
@@ -2,1402 +2,1402 @@
 
  q =       0.0000      0.0000      0.0000
  **************************************************************************
-     freq (    1) =      -0.000000 [THz] =      -0.000004 [cm-1]
- ( -0.003926   0.000000    -0.706596  -0.000000    -0.026584   0.000000   )
- ( -0.003926   0.000000    -0.706596  -0.000000    -0.026584   0.000000   )
-     freq (    2) =      -0.000000 [THz] =      -0.000003 [cm-1]
- ( -0.043152   0.000000    -0.026295  -0.000000     0.705299   0.000000   )
- ( -0.043152   0.000000    -0.026295  -0.000000     0.705299   0.000000   )
-     freq (    3) =       0.000000 [THz] =       0.000002 [cm-1]
- (  0.705778  -0.000000    -0.005538  -0.000000     0.042975   0.000000   )
- (  0.705778  -0.000000    -0.005538  -0.000000     0.042975   0.000000   )
-     freq (    4) =       3.346879 [THz] =     111.639870 [cm-1]
- ( -0.333904   0.000000     0.783289  -0.000000     0.000000   0.000000   )
- (  0.205628   0.000000    -0.482373  -0.000000    -0.000000   0.000000   )
-     freq (    5) =       3.346879 [THz] =     111.639870 [cm-1]
- (  0.783289  -0.000000     0.333904  -0.000000     0.000000   0.000000   )
- ( -0.482373  -0.000000    -0.205628  -0.000000    -0.000000   0.000000   )
-     freq (    6) =       4.519083 [THz] =     150.740395 [cm-1]
- (  0.000000  -0.000000     0.000000  -0.000000    -0.851489   0.000000   )
- ( -0.000000  -0.000000    -0.000000  -0.000000     0.524373   0.000000   )
+     freq (    1) =      -0.000001 [THz] =      -0.000024 [cm-1]
+ ( -0.597661   0.000000     0.377889  -0.000000     0.000864   0.000000   )
+ ( -0.597661   0.000000     0.377889  -0.000000     0.000864   0.000000   )
+     freq (    2) =       0.000000 [THz] =       0.000001 [cm-1]
+ (  0.000809  -0.000000    -0.000338   0.000000     0.707106  -0.000000   )
+ (  0.000809  -0.000000    -0.000338   0.000000     0.707106   0.000000   )
+     freq (    3) =       0.000002 [THz] =       0.000062 [cm-1]
+ (  0.377890   0.000000     0.597662   0.000000    -0.000146  -0.000000   )
+ (  0.377890  -0.000000     0.597662   0.000000    -0.000146   0.000000   )
+     freq (    4) =       3.361842 [THz] =     112.138991 [cm-1]
+ ( -0.851489  -0.000000     0.000084  -0.000000    -0.000000   0.000000   )
+ (  0.524373  -0.000000    -0.000052  -0.000000     0.000000   0.000000   )
+     freq (    5) =       3.361842 [THz] =     112.138993 [cm-1]
+ ( -0.000084  -0.000000    -0.851489   0.000000     0.000000  -0.000000   )
+ (  0.000052  -0.000000     0.524373   0.000000    -0.000000   0.000000   )
+     freq (    6) =       4.519169 [THz] =     150.743263 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.851489  -0.000000   )
+ ( -0.000000  -0.000000     0.000000   0.000000     0.524373   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0250      0.0144      0.0000
  **************************************************************************
-     freq (    1) =      -0.038705 [THz] =      -1.291050 [cm-1]
- (  0.012886   0.076561     0.007440   0.044204     0.698917   0.035688   )
- (  0.020130   0.120065     0.011622   0.069321     0.694582   0.000000   )
-     freq (    2) =       0.085286 [THz] =       2.844844 [cm-1]
- (  0.055523   0.349006    -0.096168  -0.604496     0.000001   0.000000   )
- (  0.061057   0.348403    -0.105754  -0.603450     0.000001   0.000000   )
-     freq (    3) =       0.156446 [THz] =       5.218489 [cm-1]
- ( -0.053754  -0.604571    -0.031035  -0.349049     0.101890   0.010217   )
- ( -0.104511  -0.591328    -0.060340  -0.341404     0.132404   0.000000   )
-     freq (    4) =       3.346056 [THz] =     111.612431 [cm-1]
- ( -0.057658  -0.421928     0.099866   0.730801     0.000000  -0.000000   )
- (  0.039552   0.259013    -0.068506  -0.448624     0.000000   0.000000   )
-     freq (    5) =       3.619129 [THz] =     120.721144 [cm-1]
- ( -0.026079   0.737050    -0.015057   0.425536     0.012554  -0.001286   )
- ( -0.022089  -0.452488    -0.012753  -0.261244     0.031093   0.000000   )
-     freq (    6) =       4.513837 [THz] =     150.565412 [cm-1]
- ( -0.001551   0.002251    -0.000896   0.001300    -0.850358  -0.044439   )
- (  0.001109   0.018420     0.000640   0.010635     0.523882   0.000000   )
+     freq (    1) =       0.043026 [THz] =       1.435193 [cm-1]
+ (  0.029020  -0.012818     0.016754  -0.007400     0.705322   0.035521   )
+ (  0.028613   0.022345     0.016520   0.012901     0.705804   0.000000   )
+     freq (    2) =       0.084868 [THz] =       2.830899 [cm-1]
+ ( -0.168381   0.310701     0.291644  -0.538149     0.000000   0.000000   )
+ ( -0.163607   0.313602     0.283375  -0.543174     0.000000   0.000000   )
+     freq (    3) =       0.153812 [THz] =       5.130626 [cm-1]
+ ( -0.483940  -0.373374    -0.279403  -0.215568     0.020570   0.026929   )
+ ( -0.515052  -0.330319    -0.297365  -0.190710     0.039060   0.000000   )
+     freq (    4) =       3.360406 [THz] =     112.091073 [cm-1]
+ (  0.416313  -0.089622    -0.721075   0.155229     0.000000  -0.000000   )
+ ( -0.255245   0.059175     0.442096  -0.102495    -0.000000   0.000000   )
+     freq (    5) =       3.631751 [THz] =     121.142163 [cm-1]
+ ( -0.020080   0.737336    -0.011593   0.425701     0.010585  -0.001460   )
+ ( -0.025776  -0.452423    -0.014882  -0.261207     0.025695   0.000000   )
+     freq (    6) =       4.513857 [THz] =     150.566065 [cm-1]
+ ( -0.001719   0.004097    -0.000992   0.002366    -0.850310  -0.044448   )
+ (  0.001120   0.017294     0.000646   0.009985     0.523995   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0500      0.0289      0.0000
  **************************************************************************
-     freq (    1) =      -0.038074 [THz] =      -1.270004 [cm-1]
- (  0.021215   0.014370     0.012249   0.008297     0.701690   0.071237   )
- (  0.026682   0.097596     0.015405   0.056348     0.698592   0.000000   )
-     freq (    2) =       0.170356 [THz] =       5.682449 [cm-1]
- (  0.108776   0.335745    -0.188405  -0.581527     0.000001   0.000000   )
- (  0.119774   0.333313    -0.207455  -0.577314     0.000001   0.000000   )
-     freq (    3) =       0.307622 [THz] =      10.261177 [cm-1]
- ( -0.075585  -0.606182    -0.043639  -0.349979     0.040620   0.020813   )
- ( -0.177328  -0.579582    -0.102380  -0.334622     0.102682   0.000000   )
-     freq (    4) =       3.343646 [THz] =     111.532029 [cm-1]
- ( -0.108784  -0.412040     0.188419   0.713675     0.000000  -0.000000   )
- (  0.074726   0.250609    -0.129430  -0.434067     0.000000   0.000000   )
-     freq (    5) =       3.691722 [THz] =     123.142601 [cm-1]
- ( -0.046731   0.736370    -0.026980   0.425143     0.022139  -0.006058   )
- ( -0.047081  -0.447392    -0.027182  -0.258302     0.061148   0.000000   )
-     freq (    6) =       4.498464 [THz] =     150.052598 [cm-1]
- ( -0.006576   0.002977    -0.003797   0.001719    -0.847030  -0.087948   )
- (  0.004798   0.037668     0.002770   0.021747     0.522315   0.000000   )
+     freq (    1) =       0.092965 [THz] =       3.100972 [cm-1]
+ (  0.034965  -0.023969     0.020187  -0.013838     0.702116   0.070397   )
+ (  0.033503   0.043802     0.019343   0.025289     0.704008   0.000000   )
+     freq (    2) =       0.169534 [THz] =       5.655050 [cm-1]
+ ( -0.187358   0.299082     0.324514  -0.518025     0.000000   0.000000   )
+ ( -0.178413   0.305967     0.309021  -0.529950     0.000000   0.000000   )
+     freq (    3) =       0.305433 [THz] =      10.188148 [cm-1]
+ ( -0.323313  -0.516850    -0.186665  -0.298404     0.004825   0.041225   )
+ ( -0.409401  -0.454973    -0.236368  -0.262679     0.056954   0.000000   )
+     freq (    4) =       3.356256 [THz] =     111.952639 [cm-1]
+ (  0.424885  -0.032968    -0.735922   0.057103     0.000000  -0.000000   )
+ ( -0.259950   0.028491     0.450247  -0.049347    -0.000000   0.000000   )
+     freq (    5) =       3.700874 [THz] =     123.447881 [cm-1]
+ ( -0.034545   0.737376    -0.019945   0.425724     0.019180  -0.006652   )
+ ( -0.054555  -0.447026    -0.031497  -0.258090     0.051198   0.000000   )
+     freq (    6) =       4.498292 [THz] =     150.046883 [cm-1]
+ ( -0.007254   0.006758    -0.004188   0.003902    -0.846837  -0.088025   )
+ (  0.004831   0.035348     0.002789   0.020408     0.522772   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0750      0.0433      0.0000
  **************************************************************************
-     freq (    1) =      -0.011820 [THz] =      -0.394278 [cm-1]
- (  0.025237  -0.018136     0.014571  -0.010470     0.697402   0.106628   )
- (  0.027549   0.104906     0.015906   0.060568     0.696626   0.000000   )
-     freq (    2) =       0.254712 [THz] =       8.496293 [cm-1]
- (  0.127199   0.328398    -0.220315  -0.568802     0.000001   0.000000   )
- (  0.143879   0.324460    -0.249206  -0.561980     0.000001   0.000000   )
-     freq (    3) =       0.453407 [THz] =      15.124034 [cm-1]
- ( -0.016872  -0.609579    -0.009741  -0.351941     0.009110   0.024748   )
- ( -0.173336  -0.582407    -0.100075  -0.336253     0.105602   0.000000   )
-     freq (    4) =       3.339812 [THz] =     111.404135 [cm-1]
- ( -0.149247  -0.399698     0.258504   0.692297    -0.000000  -0.000000   )
- (  0.102774   0.239591    -0.178010  -0.414985     0.000000   0.000000   )
-     freq (    5) =       3.717756 [THz] =     124.011004 [cm-1]
- ( -0.067436   0.735231    -0.038934   0.424486     0.032904  -0.014434   )
- ( -0.073208  -0.438618    -0.042266  -0.253236     0.090726   0.000000   )
-     freq (    6) =       4.473898 [THz] =     149.233161 [cm-1]
- ( -0.015343   0.003563    -0.008858   0.002057    -0.841661  -0.129512   )
- (  0.011239   0.056679     0.006489   0.032724     0.519664   0.000000   )
+     freq (    1) =       0.138263 [THz] =       4.611973 [cm-1]
+ (  0.036144  -0.035878     0.020868  -0.020714     0.697236   0.105406   )
+ (  0.032936   0.067022     0.019015   0.038695     0.701326   0.000000   )
+     freq (    2) =       0.253518 [THz] =       8.456440 [cm-1]
+ ( -0.227937   0.268441     0.394799  -0.464953     0.000000   0.000000   )
+ ( -0.216533   0.281243     0.375047  -0.487126     0.000000   0.000000   )
+     freq (    3) =       0.451054 [THz] =      15.045539 [cm-1]
+ ( -0.148906  -0.589026    -0.085971  -0.340075    -0.017205   0.040705   )
+ ( -0.299253  -0.534435    -0.172774  -0.308556     0.075161   0.000000   )
+     freq (    4) =       3.349840 [THz] =     111.738647 [cm-1]
+ (  0.424672   0.041155    -0.735554  -0.071283     0.000000  -0.000000   )
+ ( -0.260381  -0.012705     0.450993   0.022006    -0.000000   0.000000   )
+     freq (    5) =       3.722286 [THz] =     124.162099 [cm-1]
+ ( -0.051026   0.737191    -0.029460   0.425617     0.029539  -0.015530   )
+ ( -0.083221  -0.437817    -0.048048  -0.252774     0.077476   0.000000   )
+     freq (    6) =       4.473472 [THz] =     149.218972 [cm-1]
+ ( -0.016740   0.008952    -0.009665   0.005168    -0.841230  -0.129760   )
+ (  0.011251   0.053354     0.006496   0.030804     0.520625   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1000      0.0577      0.0000
  **************************************************************************
-     freq (    1) =       0.045236 [THz] =       1.508926 [cm-1]
- (  0.028272  -0.042416     0.016323  -0.024488     0.690106   0.142027   )
- (  0.026330   0.121451     0.015202   0.070120     0.692479   0.000000   )
-     freq (    2) =       0.337415 [THz] =      11.254943 [cm-1]
- (  0.118938   0.330420    -0.206006  -0.572304     0.000000   0.000000   )
- (  0.141705   0.326491    -0.245440  -0.565499     0.000000   0.000000   )
-     freq (    3) =       0.590587 [THz] =      19.699874 [cm-1]
- (  0.073124  -0.602994     0.042218  -0.348139    -0.014359   0.019454   )
- ( -0.140218  -0.591873    -0.080955  -0.341718     0.119094   0.000000   )
-     freq (    4) =       3.334800 [THz] =     111.236968 [cm-1]
- (  0.174542   0.390029    -0.302316  -0.675550     0.000000   0.000000   )
- ( -0.120989  -0.229727     0.209558   0.397898    -0.000000   0.000000   )
-     freq (    5) =       3.726017 [THz] =     124.286542 [cm-1]
- ( -0.089469   0.733250    -0.051655   0.423342     0.046275  -0.026175   )
- ( -0.100169  -0.426003    -0.057833  -0.245953     0.119482   0.000000   )
-     freq (    6) =       4.441587 [THz] =     148.155397 [cm-1]
- ( -0.028112   0.004395    -0.016230   0.002537    -0.834503  -0.168059   )
- (  0.020499   0.074915     0.011835   0.043252     0.515983   0.000000   )
+     freq (    1) =       0.175250 [THz] =       5.845705 [cm-1]
+ ( -0.035759   0.049096    -0.020645   0.028345    -0.690303  -0.140724   )
+ ( -0.030007  -0.092845    -0.017325  -0.053604    -0.697184   0.000000   )
+     freq (    2) =       0.335891 [THz] =      11.204130 [cm-1]
+ ( -0.271906   0.222203     0.470955  -0.384866     0.000000   0.000000   )
+ ( -0.260683   0.242358     0.451517  -0.419776     0.000000   0.000000   )
+     freq (    3) =       0.587968 [THz] =      19.612493 [cm-1]
+ (  0.009971  -0.604865     0.005757  -0.349219    -0.035949   0.028662   )
+ ( -0.203405  -0.577916    -0.117436  -0.333660     0.097251   0.000000   )
+     freq (    4) =       3.341813 [THz] =     111.470869 [cm-1]
+ (  0.410630   0.118252    -0.711232  -0.204819     0.000000  -0.000000   )
+ ( -0.253551  -0.055781     0.439163   0.096616    -0.000000   0.000000   )
+     freq (    5) =       3.725541 [THz] =     124.270685 [cm-1]
+ ( -0.071535   0.736143    -0.041301   0.425013     0.043092  -0.027630   )
+ ( -0.111046  -0.424832    -0.064113  -0.245277     0.104544   0.000000   )
+     freq (    6) =       4.440926 [THz] =     148.133352 [cm-1]
+ ( -0.030208   0.010863    -0.017441   0.006272    -0.833759  -0.168597   )
+ (  0.020370   0.070911     0.011761   0.040941     0.517483   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1250      0.0722      0.0000
  **************************************************************************
-     freq (    1) =       0.070235 [THz] =       2.342790 [cm-1]
- (  0.031752  -0.062850     0.018332  -0.036286     0.680284   0.177327   )
- (  0.024706   0.142779     0.014264   0.082434     0.686413   0.000000   )
-     freq (    2) =       0.417067 [THz] =      13.911846 [cm-1]
- (  0.086340   0.339183    -0.149545  -0.587483     0.000000   0.000000   )
- (  0.115225   0.337969    -0.199576  -0.585380     0.000000   0.000000   )
-     freq (    3) =       0.716976 [THz] =      23.915732 [cm-1]
- (  0.164162  -0.581523     0.094779  -0.335742    -0.031923   0.007149   )
- ( -0.104704  -0.598770    -0.060451  -0.345700     0.139480   0.000000   )
-     freq (    4) =       3.328905 [THz] =     111.040307 [cm-1]
- (  0.181593   0.387632    -0.314528  -0.671398     0.000000   0.000000   )
- ( -0.127811  -0.224567     0.221375   0.388961    -0.000000   0.000000   )
-     freq (    5) =       3.727436 [THz] =     124.333869 [cm-1]
- ( -0.112741   0.729990    -0.065091   0.421460     0.062953  -0.041141   )
- ( -0.128067  -0.409343    -0.073939  -0.236334     0.146964   0.000000   )
-     freq (    6) =       4.403404 [THz] =     146.881751 [cm-1]
- ( -0.045274   0.005496    -0.026139   0.003173    -0.825889  -0.202421   )
- (  0.032683   0.091911     0.018869   0.053065     0.511344   0.000000   )
+     freq (    1) =       0.201227 [THz] =       6.712211 [cm-1]
+ ( -0.035505   0.063615    -0.020499   0.036728    -0.680979  -0.176312   )
+ ( -0.026324  -0.121394    -0.015198  -0.070087    -0.691038   0.000000   )
+     freq (    2) =       0.415272 [THz] =      13.851998 [cm-1]
+ ( -0.307304   0.167445     0.532267  -0.290022     0.000000   0.000000   )
+ ( -0.299113   0.195084     0.518079  -0.337895     0.000000   0.000000   )
+     freq (    3) =       0.714181 [THz] =      23.822519 [cm-1]
+ (  0.139336  -0.585541     0.080446  -0.338062    -0.048194   0.010204   )
+ ( -0.131314  -0.597582    -0.075814  -0.345014     0.124143   0.000000   )
+     freq (    4) =       3.332909 [THz] =     111.173887 [cm-1]
+ (  0.380192   0.196745    -0.658512  -0.340773     0.000000  -0.000000   )
+ ( -0.238105  -0.100255     0.412411   0.173646    -0.000000   0.000000   )
+     freq (    5) =       3.722546 [THz] =     124.170776 [cm-1]
+ ( -0.095892   0.733506    -0.055363   0.423490     0.060505  -0.042585   )
+ ( -0.138230  -0.408022    -0.079807  -0.235572     0.132053   0.000000   )
+     freq (    6) =       4.402587 [THz] =     146.854507 [cm-1]
+ ( -0.047811   0.012420    -0.027604   0.007171    -0.824806  -0.203348   )
+ (  0.032247   0.087647     0.018618   0.050603     0.513286   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1500      0.0866      0.0000
  **************************************************************************
-     freq (    1) =       0.094397 [THz] =       3.148751 [cm-1]
- (  0.036590  -0.080476     0.021125  -0.046463     0.668125   0.212215   )
- (  0.024000   0.167154     0.013856   0.096507     0.678330   0.000000   )
-     freq (    2) =       0.491965 [THz] =      16.410188 [cm-1]
- (  0.026724   0.347711    -0.046287  -0.602253     0.000000   0.000000   )
- (  0.060475   0.353166    -0.104745  -0.611701     0.000000   0.000000   )
-     freq (    3) =       0.831248 [THz] =      27.727434 [cm-1]
- (  0.242844  -0.549314     0.140206  -0.317146    -0.044399  -0.008860   )
- ( -0.078640  -0.600848    -0.045403  -0.346900     0.165496   0.000000   )
-     freq (    4) =       3.322427 [THz] =     110.824252 [cm-1]
- ( -0.167461  -0.394817     0.290050   0.683844    -0.000000  -0.000000   )
- (  0.121890   0.226317    -0.211119  -0.391992     0.000000   0.000000   )
-     freq (    5) =       3.727563 [THz] =     124.338105 [cm-1]
- ( -0.136307   0.725055    -0.078697   0.418611     0.083216  -0.059541   )
- ( -0.157148  -0.388338    -0.090730  -0.224207     0.172670   0.000000   )
-     freq (    6) =       4.361524 [THz] =     145.484783 [cm-1]
- ( -0.067405   0.006677    -0.038916   0.003855    -0.816204  -0.231255   )
- (  0.047972   0.107107     0.027697   0.061838     0.505817   0.000000   )
+     freq (    1) =       0.214953 [THz] =       7.170071 [cm-1]
+ ( -0.036823   0.078858    -0.021259   0.045529    -0.669063  -0.211855   )
+ ( -0.023369  -0.152149    -0.013492  -0.087843    -0.682480   0.000000   )
+     freq (    2) =       0.489969 [THz] =      16.343591 [cm-1]
+ ( -0.328321   0.117409     0.568670  -0.203359     0.000000   0.000000   )
+ ( -0.324855   0.151293     0.562665  -0.262046     0.000000   0.000000   )
+     freq (    3) =       0.828537 [THz] =      27.637025 [cm-1]
+ (  0.237669  -0.549308     0.137219  -0.317143    -0.054655  -0.010308   )
+ ( -0.084482  -0.603464    -0.048776  -0.348410     0.155557   0.000000   )
+     freq (    4) =       3.323827 [THz] =     110.870928 [cm-1]
+ (  0.328329   0.275958    -0.568683  -0.477973     0.000000  -0.000000   )
+ ( -0.211157  -0.146493     0.365735   0.253734    -0.000000   0.000000   )
+     freq (    5) =       3.719738 [THz] =     124.077110 [cm-1]
+ ( -0.122497   0.728651    -0.070723   0.420687     0.081855  -0.060475   )
+ ( -0.165435  -0.387149    -0.095514  -0.223521     0.159333   0.000000   )
+     freq (    6) =       4.360648 [THz] =     145.455571 [cm-1]
+ ( -0.069947   0.013407    -0.040384   0.007740    -0.814834  -0.232616   )
+ (  0.047083   0.103059     0.027184   0.059501     0.507991   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1750      0.1010      0.0000
  **************************************************************************
-     freq (    1) =       0.122945 [THz] =       4.101000 [cm-1]
- (  0.043384  -0.095225     0.025048  -0.054978     0.653934   0.246176   )
- (  0.025447   0.193479     0.014692   0.111705     0.668127   0.000000   )
-     freq (    2) =       0.560322 [THz] =      18.690330 [cm-1]
- ( -0.058503   0.342527     0.101331  -0.593274     0.000000  -0.000000   )
- ( -0.023582   0.358743     0.040846  -0.621361     0.000000   0.000000   )
-     freq (    3) =       0.932913 [THz] =      31.118642 [cm-1]
- (  0.305867  -0.512332     0.176593  -0.295795    -0.053367  -0.025828   )
- ( -0.065707  -0.598453    -0.037936  -0.345517     0.196169   0.000000   )
-     freq (    4) =       3.315654 [THz] =     110.598305 [cm-1]
- ( -0.124041  -0.411354     0.214845   0.712487    -0.000000   0.000000   )
- (  0.098739   0.235907    -0.171021  -0.408603     0.000000   0.000000   )
-     freq (    5) =       3.729099 [THz] =     124.389358 [cm-1]
- ( -0.158739   0.718110    -0.091648   0.414601     0.107052  -0.082066   )
- ( -0.187652  -0.362517    -0.108341  -0.209299     0.196100   0.000000   )
-     freq (    6) =       4.318295 [THz] =     144.042830 [cm-1]
- ( -0.095242   0.007638    -0.054988   0.004410    -0.805819  -0.252962   )
- (  0.066596   0.119709     0.038449   0.069114     0.499473   0.000000   )
+     freq (    1) =       0.217952 [THz] =       7.270100 [cm-1]
+ ( -0.040911   0.093677    -0.023620   0.054084    -0.654666  -0.246721   )
+ ( -0.022677  -0.184092    -0.013092  -0.106286    -0.671369   0.000000   )
+     freq (    2) =       0.558202 [THz] =      18.619613 [cm-1]
+ (  0.337079  -0.084132    -0.583838   0.145721    -0.000000  -0.000000   )
+ (  0.338085  -0.122465    -0.585581   0.212115    -0.000000   0.000000   )
+     freq (    3) =       0.930669 [THz] =      31.043766 [cm-1]
+ (  0.309672  -0.508056     0.178789  -0.293326    -0.057874  -0.030103   )
+ ( -0.060217  -0.601613    -0.034766  -0.347342     0.190529   0.000000   )
+     freq (    4) =       3.315122 [THz] =     110.580566 [cm-1]
+ (  0.240521   0.356068    -0.416594  -0.616728     0.000000  -0.000000   )
+ ( -0.164122  -0.196034     0.284268   0.339541    -0.000000   0.000000   )
+     freq (    5) =       3.720341 [THz] =     124.097228 [cm-1]
+ ( -0.148991   0.721198    -0.086020   0.416384     0.106787  -0.082069   )
+ ( -0.193448  -0.361724    -0.111687  -0.208841     0.185489   0.000000   )
+     freq (    6) =       4.317432 [THz] =     144.014042 [cm-1]
+ ( -0.097289   0.013542    -0.056170   0.007818    -0.804328  -0.254707   )
+ (  0.065221   0.116353     0.037656   0.067176     0.501591   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2000      0.1155      0.0000
  **************************************************************************
-     freq (    1) =       0.159078 [THz] =       5.306270 [cm-1]
- ( -0.052383   0.106634    -0.030243   0.061565    -0.638246  -0.278520   )
- ( -0.030172  -0.220819    -0.017420  -0.127490    -0.655759   0.000000   )
-     freq (    2) =       0.620549 [THz] =      20.699271 [cm-1]
- ( -0.144492   0.314783     0.250267  -0.545221     0.000000  -0.000000   )
- ( -0.113478   0.342281     0.196550  -0.592848     0.000000   0.000000   )
-     freq (    3) =       1.022181 [THz] =      34.096289 [cm-1]
- (  0.354815  -0.474805     0.204853  -0.274129    -0.060736  -0.042027   )
- ( -0.065454  -0.591974    -0.037790  -0.341776     0.230530   0.000000   )
-     freq (    4) =       3.308844 [THz] =     110.371149 [cm-1]
- ( -0.011644  -0.430192     0.020168   0.745114    -0.000000  -0.000000   )
- (  0.034830   0.252163    -0.060328  -0.436759     0.000000   0.000000   )
-     freq (    5) =       3.732637 [THz] =     124.507384 [cm-1]
- ( -0.178671   0.708775    -0.103156   0.409211     0.134209  -0.109785   )
- ( -0.219590  -0.331200    -0.126780  -0.191219     0.216804   0.000000   )
-     freq (    6) =       4.276109 [THz] =     142.635633 [cm-1]
- ( -0.129527   0.008120    -0.074783   0.004688    -0.794969  -0.265681   )
- (  0.088675   0.128572     0.051196   0.074231     0.492397   0.000000   )
+     freq (    1) =       0.215975 [THz] =       7.204152 [cm-1]
+ ( -0.048436   0.106573    -0.027964   0.061530    -0.638329  -0.280015   )
+ ( -0.025675  -0.216008    -0.014823  -0.124712    -0.657848   0.000000   )
+     freq (    2) =       0.618395 [THz] =      20.627452 [cm-1]
+ ( -0.338095   0.074865     0.585598  -0.129670     0.000000  -0.000000   )
+ ( -0.341508   0.116014     0.591510  -0.200943     0.000000   0.000000   )
+     freq (    3) =       1.020783 [THz] =      34.049647 [cm-1]
+ (  0.361802  -0.467902     0.208887  -0.270143    -0.060650  -0.047825   )
+ ( -0.054345  -0.594799    -0.031376  -0.343407     0.227899   0.000000   )
+     freq (    4) =       3.307167 [THz] =     110.315221 [cm-1]
+ ( -0.035412  -0.428938     0.061335   0.742943    -0.000000  -0.000000   )
+ (  0.048543   0.249803    -0.084080  -0.432671     0.000000   0.000000   )
+     freq (    5) =       3.724930 [THz] =     124.250292 [cm-1]
+ ( -0.173062   0.710942    -0.099918   0.410463     0.134695  -0.108760   )
+ ( -0.222840  -0.330969    -0.128657  -0.191085     0.209551   0.000000   )
+     freq (    6) =       4.275288 [THz] =     142.608261 [cm-1]
+ ( -0.130681   0.012625    -0.075449   0.007289    -0.793642  -0.267597   )
+ (  0.086989   0.126300     0.050223   0.072919     0.494150   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2250      0.1299      0.0000
  **************************************************************************
-     freq (    1) =       0.203512 [THz] =       6.788437 [cm-1]
- ( -0.063427   0.114235    -0.036620   0.065953    -0.621836  -0.308461   )
- ( -0.039092  -0.248319    -0.022570  -0.143367    -0.641213   0.000000   )
-     freq (    2) =       0.671508 [THz] =      22.399103 [cm-1]
- ( -0.186709   0.290656     0.323389  -0.503431     0.000000  -0.000000   )
- ( -0.160073   0.324092     0.277254  -0.561344     0.000000   0.000000   )
-     freq (    3) =       1.099649 [THz] =      36.680328 [cm-1]
- (  0.392964  -0.438599     0.226878  -0.253225    -0.068115  -0.056640   )
- ( -0.075602  -0.581270    -0.043649  -0.335596     0.267668   0.000000   )
-     freq (    4) =       3.302239 [THz] =     110.150829 [cm-1]
- (  0.399192  -0.162254    -0.691422   0.281032    -0.000000  -0.000000   )
- ( -0.222773   0.121207     0.385855  -0.209936     0.000000   0.000000   )
-     freq (    5) =       3.737199 [THz] =     124.659554 [cm-1]
- ( -0.195571   0.696367    -0.112913   0.402048     0.164183  -0.143611   )
- ( -0.252396  -0.293653    -0.145721  -0.169541     0.234389   0.000000   )
-     freq (    6) =       4.237249 [THz] =     141.339408 [cm-1]
- ( -0.170625   0.008130    -0.098510   0.004694    -0.783556  -0.267529   )
- (  0.113884   0.132230     0.065751   0.076343     0.484724   0.000000   )
+     freq (    1) =       0.219231 [THz] =       7.312767 [cm-1]
+ ( -0.059309   0.116105    -0.034242   0.067033    -0.621000  -0.310742   )
+ ( -0.033477  -0.246801    -0.019328  -0.142491    -0.642204   0.000000   )
+     freq (    2) =       0.669424 [THz] =      22.329592 [cm-1]
+ (  0.330877  -0.099016    -0.573096   0.171501    -0.000000   0.000000   )
+ (  0.332665  -0.141598    -0.576193   0.245254    -0.000000   0.000000   )
+     freq (    3) =       1.099313 [THz] =      36.669123 [cm-1]
+ (  0.400153  -0.430893     0.231028  -0.248776    -0.065080  -0.063076   )
+ ( -0.062482  -0.583775    -0.036074  -0.337042     0.266712   0.000000   )
+     freq (    4) =       3.300157 [THz] =     110.081375 [cm-1]
+ (  0.430953  -0.002006    -0.746433   0.003475    -0.000000  -0.000000   )
+ ( -0.251813   0.029419     0.436153  -0.050956     0.000000   0.000000   )
+     freq (    5) =       3.731986 [THz] =     124.485637 [cm-1]
+ ( -0.193384   0.697522    -0.111650   0.402715     0.164859  -0.141974   )
+ ( -0.253538  -0.293949    -0.146380  -0.169711     0.230586   0.000000   )
+     freq (    6) =       4.236481 [THz] =     141.313791 [cm-1]
+ ( -0.170773   0.010791    -0.098596   0.006230    -0.782752  -0.269152   )
+ (  0.112316   0.131200     0.064846   0.075748     0.485846   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2500      0.1443      0.0000
  **************************************************************************
-     freq (    1) =       0.254882 [THz] =       8.501952 [cm-1]
- ( -0.075960   0.117815    -0.043855   0.068020    -0.605636  -0.335219   )
- ( -0.052831  -0.275195    -0.030502  -0.158884    -0.624448   0.000000   )
-     freq (    2) =       0.712741 [THz] =      23.774472 [cm-1]
- ( -0.127368   0.320457     0.220608  -0.555048     0.000000  -0.000000   )
- ( -0.096161   0.349052     0.166556  -0.604577     0.000000   0.000000   )
-     freq (    3) =       1.165936 [THz] =      38.891424 [cm-1]
- (  0.423679  -0.403726     0.244611  -0.233091    -0.076417  -0.069535   )
- ( -0.093247  -0.565870    -0.053836  -0.326705     0.306792   0.000000   )
-     freq (    4) =       3.296064 [THz] =     109.944845 [cm-1]
- (  0.266684   0.338948    -0.461911  -0.587076     0.000000  -0.000000   )
- ( -0.177211  -0.180527     0.306938   0.312681     0.000000   0.000000   )
-     freq (    5) =       3.740950 [THz] =     124.784661 [cm-1]
- ( -0.210597   0.679687    -0.121588   0.392417     0.196256  -0.183219   )
- ( -0.284569  -0.249651    -0.164296  -0.144136     0.248479   0.000000   )
-     freq (    6) =       4.203687 [THz] =     140.219906 [cm-1]
- ( -0.217889   0.008137    -0.125798   0.004698    -0.770966  -0.257281   )
- (  0.140991   0.129254     0.081401   0.074625     0.476706   0.000000   )
+     freq (    1) =       0.238464 [THz] =       7.954316 [cm-1]
+ ( -0.072703   0.121293    -0.041975   0.070029    -0.603871  -0.337975   )
+ ( -0.046780  -0.275676    -0.027008  -0.159162    -0.624661   0.000000   )
+     freq (    2) =       0.710834 [THz] =      23.710862 [cm-1]
+ (  0.292194  -0.182977    -0.506095   0.316925    -0.000000   0.000000   )
+ (  0.284182  -0.224460    -0.492219   0.388776    -0.000000   0.000000   )
+     freq (    3) =       1.166598 [THz] =      38.913517 [cm-1]
+ (  0.429675  -0.396603     0.248073  -0.228979    -0.072121  -0.076010   )
+ ( -0.080489  -0.568296    -0.046470  -0.328106     0.306404   0.000000   )
+     freq (    4) =       3.294147 [THz] =     109.880900 [cm-1]
+ (  0.287946   0.321150    -0.498738  -0.556248     0.000000  -0.000000   )
+ ( -0.188305  -0.168793     0.326154   0.292358     0.000000   0.000000   )
+     freq (    5) =       3.738811 [THz] =     124.713311 [cm-1]
+ ( -0.210581   0.680018    -0.121579   0.392608     0.196541  -0.181864   )
+ ( -0.284354  -0.250146    -0.164172  -0.144422     0.247720   0.000000   )
+     freq (    6) =       4.203015 [THz] =     140.197492 [cm-1]
+ ( -0.217313   0.008786    -0.125466   0.005072    -0.770974  -0.257890   )
+ (  0.140119   0.129224     0.080898   0.074608     0.477053   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2750      0.1588      0.0000
  **************************************************************************
-     freq (    1) =       0.310814 [THz] =      10.367632 [cm-1]
- ( -0.089109   0.117535    -0.051447   0.067859    -0.590642  -0.358119   )
- ( -0.071726  -0.300727    -0.041411  -0.173625    -0.605347   0.000000   )
-     freq (    2) =       0.744634 [THz] =      24.838300 [cm-1]
- (  0.096924   0.330618    -0.167877  -0.572648    -0.000000  -0.000000   )
- (  0.136963   0.335467    -0.237227  -0.581047     0.000000   0.000000   )
-     freq (    3) =       1.221375 [THz] =      40.740684 [cm-1]
- ( -0.449706   0.369113    -0.259638   0.213107     0.085739   0.081008   )
- (  0.115494   0.545263     0.066681   0.314808    -0.347245   0.000000   )
-     freq (    4) =       3.290517 [THz] =     109.759839 [cm-1]
- ( -0.134292  -0.410042     0.232600   0.710214    -0.000000   0.000000   )
- (  0.102778   0.230799    -0.178016  -0.399755    -0.000000   0.000000   )
-     freq (    5) =       3.742077 [THz] =     124.822241 [cm-1]
- ( -0.227019   0.657127    -0.131070   0.379393     0.229879  -0.225729   )
- ( -0.313746  -0.200456    -0.181141  -0.115733     0.258659   0.000000   )
-     freq (    6) =       4.176779 [THz] =     139.322355 [cm-1]
- ( -0.269025   0.008998    -0.155322   0.005195    -0.756198  -0.235492   )
- (  0.167593   0.119087     0.096760   0.068755     0.468766   0.000000   )
+     freq (    1) =       0.277662 [THz] =       9.261807 [cm-1]
+ ( -0.087286   0.121842    -0.050394   0.070346    -0.588191  -0.360965   )
+ ( -0.065909  -0.302117    -0.038052  -0.174428    -0.605220   0.000000   )
+     freq (    2) =       0.743001 [THz] =      24.783835 [cm-1]
+ ( -0.119170   0.323180     0.206409  -0.559765     0.000000  -0.000000   )
+ ( -0.090044   0.351063     0.155961  -0.608059     0.000000   0.000000   )
+     freq (    3) =       1.222688 [THz] =      40.784481 [cm-1]
+ (  0.454008  -0.363390     0.262122  -0.209803    -0.081577  -0.087055   )
+ ( -0.104656  -0.547749    -0.060423  -0.316243     0.346732   0.000000   )
+     freq (    4) =       3.289105 [THz] =     109.712725 [cm-1]
+ ( -0.160907  -0.400400     0.278700   0.693513    -0.000000   0.000000   )
+ (  0.117594   0.223519    -0.203678  -0.387145    -0.000000   0.000000   )
+     freq (    5) =       3.742710 [THz] =     124.843354 [cm-1]
+ ( -0.227801   0.656926    -0.131521   0.379276     0.229341  -0.225661   )
+ ( -0.312933  -0.200587    -0.180672  -0.115809     0.260137   0.000000   )
+     freq (    6) =       4.176319 [THz] =     139.307018 [cm-1]
+ ( -0.268291   0.007926    -0.154898   0.004576    -0.757008  -0.234364   )
+ (  0.167827   0.119400     0.096895   0.068936     0.468393   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3000      0.1732      0.0000
  **************************************************************************
-     freq (    1) =       0.368868 [THz] =      12.304100 [cm-1]
- ( -0.101816   0.113903    -0.058784   0.065762    -0.577853  -0.376611   )
- ( -0.095948  -0.324215    -0.055396  -0.187186    -0.583696   0.000000   )
-     freq (    2) =       0.768435 [THz] =      25.632217 [cm-1]
- (  0.222951   0.262632    -0.386162  -0.454892     0.000000   0.000000   )
- (  0.258926   0.253525    -0.448472  -0.439118     0.000000   0.000000   )
-     freq (    3) =       1.265866 [THz] =      42.224761 [cm-1]
- (  0.472901  -0.333340     0.273030  -0.192454    -0.095446  -0.091489   )
- ( -0.139863  -0.519041    -0.080750  -0.299668     0.388456   0.000000   )
-     freq (    4) =       3.285743 [THz] =     109.600604 [cm-1]
- ( -0.030756  -0.430393     0.053270   0.745462    -0.000000   0.000000   )
- (  0.041098   0.249253    -0.071184  -0.431719    -0.000000   0.000000   )
-     freq (    5) =       3.739603 [THz] =     124.739718 [cm-1]
- ( -0.249434   0.627174    -0.144011   0.362099     0.265366  -0.265280   )
- ( -0.337659  -0.149466    -0.194947  -0.086294     0.264542   0.000000   )
-     freq (    6) =       4.156944 [THz] =     138.660726 [cm-1]
- ( -0.320168   0.011388    -0.184849   0.006575    -0.738548  -0.205260   )
- (  0.190670   0.102944     0.110084   0.059435     0.461477   0.000000   )
+     freq (    1) =       0.332558 [THz] =      11.092950 [cm-1]
+ ( -0.101505   0.118113    -0.058604   0.068192    -0.575148  -0.379152   )
+ ( -0.090983  -0.325732    -0.052529  -0.188061    -0.583613   0.000000   )
+     freq (    2) =       0.767138 [THz] =      25.588975 [cm-1]
+ (  0.100900   0.329314    -0.174763  -0.570389     0.000000   0.000000   )
+ (  0.137574   0.335328    -0.238286  -0.580805     0.000000   0.000000   )
+     freq (    3) =       1.267303 [THz] =      42.272670 [cm-1]
+ (  0.475522  -0.329338     0.274543  -0.190143    -0.092351  -0.096662   )
+ ( -0.131861  -0.521500    -0.076130  -0.301088     0.387577   0.000000   )
+     freq (    4) =       3.284945 [THz] =     109.573965 [cm-1]
+ ( -0.045433  -0.429140     0.078693   0.743292    -0.000000   0.000000   )
+ (  0.049551   0.247628    -0.085824  -0.428904    -0.000000   0.000000   )
+     freq (    5) =       3.742086 [THz] =     124.822552 [cm-1]
+ ( -0.250006   0.626692    -0.144341   0.361821     0.263898  -0.266984   )
+ ( -0.336725  -0.148765    -0.194408  -0.085889     0.267200   0.000000   )
+     freq (    6) =       4.156854 [THz] =     138.657717 [cm-1]
+ ( -0.319752   0.009351    -0.184609   0.005399    -0.739764  -0.202240   )
+ (  0.191905   0.102873     0.110796   0.059394     0.460647   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3250      0.1876      0.0000
  **************************************************************************
-     freq (    1) =       0.427084 [THz] =      14.245993 [cm-1]
- (  0.112933  -0.107608     0.065202  -0.062127     0.568320   0.390175   )
- (  0.125760   0.344855     0.072608   0.199102     0.559176   0.000000   )
-     freq (    2) =       0.786072 [THz] =      26.220556 [cm-1]
- (  0.251234   0.235981    -0.435151  -0.408731     0.000000   0.000000   )
- (  0.282890   0.226202    -0.489980  -0.391794     0.000000   0.000000   )
-     freq (    3) =       1.298960 [THz] =      43.328628 [cm-1]
- ( -0.494215   0.295262    -0.285335   0.170470     0.104428   0.101156   )
- (  0.164548   0.486859     0.095002   0.281088    -0.429901   0.000000   )
-     freq (    4) =       3.281803 [THz] =     109.469163 [cm-1]
- (  0.073053  -0.425151    -0.126532   0.736383     0.000000   0.000000   )
- ( -0.022865   0.251768     0.039603  -0.436075    -0.000000   0.000000   )
-     freq (    5) =       3.733800 [THz] =     124.546162 [cm-1]
- ( -0.281642   0.588687    -0.162606   0.339879     0.304058  -0.294519   )
- ( -0.355474  -0.101475    -0.205233  -0.058587     0.266012   0.000000   )
-     freq (    6) =       4.143555 [THz] =     138.214128 [cm-1]
- ( -0.367147   0.015081    -0.211973   0.008707    -0.718451  -0.171467   )
- (  0.207966   0.083772     0.120069   0.048366     0.455380   0.000000   )
+     freq (    1) =       0.396010 [THz] =      13.209461 [cm-1]
+ (  0.113808  -0.110904     0.065707  -0.064030     0.565898   0.392038   )
+ (  0.122183   0.346016     0.070543   0.199772     0.559335   0.000000   )
+     freq (    2) =       0.785116 [THz] =      26.188649 [cm-1]
+ (  0.185461   0.290442    -0.321229  -0.503061     0.000000   0.000000   )
+ (  0.218660   0.288851    -0.378731  -0.500305     0.000000   0.000000   )
+     freq (    3) =       1.299974 [THz] =      43.362473 [cm-1]
+ ( -0.495469   0.292934    -0.286059   0.169126     0.102832   0.105016   )
+ (  0.159717   0.488982     0.092213   0.282314    -0.428773   0.000000   )
+     freq (    4) =       3.281548 [THz] =     109.460663 [cm-1]
+ (  0.071196  -0.425514    -0.123315   0.737011     0.000000   0.000000   )
+ ( -0.021732   0.251788     0.037641  -0.436109    -0.000000   0.000000   )
+     freq (    5) =       3.737020 [THz] =     124.653566 [cm-1]
+ ( -0.281681   0.588140    -0.162629   0.339563     0.302029  -0.297562   )
+ ( -0.354595  -0.099967    -0.204726  -0.057716     0.268805   0.000000   )
+     freq (    6) =       4.143933 [THz] =     138.226723 [cm-1]
+ ( -0.367135   0.012955    -0.211966   0.007480    -0.719544  -0.167355   )
+ (  0.209602   0.083034     0.121014   0.047940     0.454463   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3500      0.2021      0.0000
  **************************************************************************
-     freq (    1) =       0.484100 [THz] =      16.147831 [cm-1]
- ( -0.121271   0.099300    -0.070016   0.057330    -0.563342  -0.398013   )
- ( -0.161892  -0.361461    -0.093469  -0.208690    -0.531343   0.000000   )
-     freq (    2) =       0.799748 [THz] =      26.676724 [cm-1]
- (  0.256135   0.231089    -0.443639  -0.400259     0.000000   0.000000   )
- (  0.284182   0.224128    -0.492217  -0.388200     0.000000   0.000000   )
-     freq (    3) =       1.320177 [THz] =      44.036379 [cm-1]
- (  0.513862  -0.254435     0.296679  -0.146898    -0.111463  -0.109492   )
- ( -0.188520  -0.448234    -0.108842  -0.258788     0.471091   0.000000   )
-     freq (    4) =       3.278668 [THz] =     109.364584 [cm-1]
- (  0.183256  -0.390325    -0.317409   0.676062     0.000000   0.000000   )
- ( -0.092167   0.235731     0.159638  -0.408298    -0.000000   0.000000   )
-     freq (    5) =       3.725973 [THz] =     124.285068 [cm-1]
- ( -0.324624   0.540514    -0.187422   0.312066     0.347186  -0.307149   )
- ( -0.368147  -0.060813    -0.212550  -0.035110     0.263501   0.000000   )
-     freq (    6) =       4.135230 [THz] =     137.936423 [cm-1]
- ( -0.407147   0.018909    -0.235066   0.010917    -0.697516  -0.138626   )
- (  0.219036   0.064874     0.126460   0.037455     0.450746   0.000000   )
+     freq (    1) =       0.461912 [THz] =      15.407713 [cm-1]
+ ( -0.122735   0.101155    -0.070861   0.058402    -0.561742  -0.398881   )
+ ( -0.160109  -0.361998    -0.092439  -0.209000    -0.531704   0.000000   )
+     freq (    2) =       0.799065 [THz] =      26.653945 [cm-1]
+ (  0.214500   0.270082    -0.371525  -0.467796     0.000000   0.000000   )
+ (  0.243450   0.267913    -0.421668  -0.464039     0.000000   0.000000   )
+     freq (    3) =       1.320376 [THz] =      44.043019 [cm-1]
+ (  0.514222  -0.253498     0.296886  -0.146357    -0.111336  -0.111665   )
+ ( -0.186660  -0.449589    -0.107768  -0.259570     0.470027   0.000000   )
+     freq (    4) =       3.278784 [THz] =     109.368472 [cm-1]
+ (  0.190096  -0.387091    -0.329257   0.670462     0.000000   0.000000   )
+ ( -0.096221   0.234020     0.166659  -0.405334    -0.000000   0.000000   )
+     freq (    5) =       3.729004 [THz] =     124.386170 [cm-1]
+ ( -0.324388   0.540061    -0.187286   0.311804     0.345339  -0.310389   )
+ ( -0.367396  -0.059054    -0.212116  -0.034095     0.265678   0.000000   )
+     freq (    6) =       4.136035 [THz] =     137.963283 [cm-1]
+ ( -0.407314   0.017268    -0.235163   0.009970    -0.698193  -0.134826   )
+ (  0.220426   0.063789     0.127263   0.036829     0.450040   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3750      0.2165      0.0000
  **************************************************************************
-     freq (    1) =       0.538899 [THz] =      17.975724 [cm-1]
- ( -0.125580   0.089385    -0.072504   0.051606    -0.564822  -0.398423   )
- ( -0.205953  -0.371843    -0.118907  -0.214684    -0.499642   0.000000   )
-     freq (    2) =       0.811380 [THz] =      27.064719 [cm-1]
- (  0.258990   0.228364    -0.448584  -0.395537     0.000000   0.000000   )
- (  0.283534   0.224462    -0.491094  -0.388779     0.000000   0.000000   )
-     freq (    3) =       1.329530 [THz] =      44.348346 [cm-1]
- (  0.531655  -0.211269     0.306951  -0.121977    -0.115634  -0.114922   )
- ( -0.211437  -0.402258    -0.122073  -0.232244     0.511544   0.000000   )
-     freq (    4) =       3.276242 [THz] =     109.283656 [cm-1]
- (  0.300533  -0.308948    -0.520539   0.535114     0.000000   0.000000   )
- ( -0.166844   0.190772     0.288982  -0.330426    -0.000000   0.000000   )
-     freq (    5) =       3.717797 [THz] =     124.012372 [cm-1]
- ( -0.376003   0.481058    -0.217086   0.277739     0.394292  -0.299529   )
- ( -0.377470  -0.029948    -0.217932  -0.017290     0.258035   0.000000   )
-     freq (    6) =       4.130368 [THz] =     137.774241 [cm-1]
- ( -0.439316   0.021455    -0.253639   0.012387    -0.677671  -0.109207   )
- (  0.225002   0.048422     0.129905   0.027957     0.447507   0.000000   )
+     freq (    1) =       0.525877 [THz] =      17.541367 [cm-1]
+ ( -0.126940   0.089653    -0.073289   0.051761    -0.564457  -0.398058   )
+ ( -0.206160  -0.371592    -0.119027  -0.214539    -0.499959   0.000000   )
+     freq (    2) =       0.810849 [THz] =      27.047007 [cm-1]
+ (  0.229138   0.258202    -0.396879  -0.447219     0.000000   0.000000   )
+ (  0.254118   0.257394    -0.440144  -0.445819     0.000000   0.000000   )
+     freq (    3) =       1.328806 [THz] =      44.324212 [cm-1]
+ (  0.531613  -0.211319     0.306927  -0.122005    -0.116566  -0.115192   )
+ ( -0.211882  -0.402428    -0.122330  -0.232342     0.510877   0.000000   )
+     freq (    4) =       3.276531 [THz] =     109.293318 [cm-1]
+ (  0.308956  -0.300593    -0.535127   0.520643     0.000000   0.000000   )
+ ( -0.171947   0.186076     0.297821  -0.322293    -0.000000   0.000000   )
+     freq (    5) =       3.720090 [THz] =     124.088842 [cm-1]
+ ( -0.375959   0.480673    -0.217060   0.277517     0.393304  -0.301709   )
+ ( -0.376926  -0.028686    -0.217618  -0.016562     0.259295   0.000000   )
+     freq (    6) =       4.131437 [THz] =     137.809899 [cm-1]
+ ( -0.439421   0.020452    -0.253700   0.011808    -0.677961  -0.106900   )
+ (  0.225828   0.047552     0.130382   0.027454     0.447121   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4000      0.2309      0.0000
  **************************************************************************
-     freq (    1) =       0.590327 [THz] =      19.691188 [cm-1]
- ( -0.124549   0.077876    -0.071909   0.044962    -0.575693  -0.387607   )
- ( -0.260703  -0.371527    -0.150517  -0.214502    -0.463577   0.000000   )
-     freq (    2) =       0.822102 [THz] =      27.422357 [cm-1]
- (  0.281924   0.199832    -0.488306  -0.346119     0.000000   0.000000   )
- (  0.303045   0.196850    -0.524889  -0.340955     0.000000   0.000000   )
-     freq (    3) =       1.328100 [THz] =      44.300655 [cm-1]
- (  0.547345  -0.166899     0.316010  -0.096360    -0.116713  -0.114682   )
- ( -0.233348  -0.347310    -0.134724  -0.200520     0.550639   0.000000   )
-     freq (    4) =       3.274403 [THz] =     109.222333 [cm-1]
- (  0.418213  -0.103550    -0.724367   0.179354     0.000000   0.000000   )
- ( -0.243611   0.070912     0.421947  -0.122824    -0.000000   0.000000   )
-     freq (    5) =       3.710668 [THz] =     123.774560 [cm-1]
- ( -0.430828   0.408626    -0.248739   0.235920     0.442584  -0.270814   )
- ( -0.384910  -0.009369    -0.222228  -0.005409     0.251007   0.000000   )
-     freq (    6) =       4.127608 [THz] =     137.682172 [cm-1]
- ( -0.464152   0.021724    -0.267978   0.012543    -0.660374  -0.083563   )
- (  0.227562   0.035039     0.131383   0.020230     0.445377   0.000000   )
+     freq (    1) =       0.584681 [THz] =      19.502868 [cm-1]
+ ( -0.125208   0.076796    -0.072289   0.044338    -0.576695  -0.385871   )
+ ( -0.262775  -0.370321    -0.151713  -0.213805    -0.463511   0.000000   )
+     freq (    2) =       0.821582 [THz] =      27.405039 [cm-1]
+ (  0.253456   0.234778    -0.438998  -0.406648     0.000000   0.000000   )
+ (  0.274922   0.234643    -0.476178  -0.406414     0.000000   0.000000   )
+     freq (    3) =       1.326700 [THz] =      44.253932 [cm-1]
+ (  0.547288  -0.167514     0.315977  -0.096714    -0.118033  -0.113095   )
+ ( -0.235083  -0.346057    -0.135726  -0.199797     0.550580   0.000000   )
+     freq (    4) =       3.274700 [THz] =     109.232220 [cm-1]
+ (  0.419863  -0.096855    -0.727224   0.167757     0.000000   0.000000   )
+ ( -0.244630   0.067008     0.423712  -0.116062    -0.000000   0.000000   )
+     freq (    5) =       3.712048 [THz] =     123.820588 [cm-1]
+ ( -0.431244   0.408080    -0.248979   0.235605     0.442624  -0.271124   )
+ ( -0.384607  -0.009122    -0.222053  -0.005267     0.251466   0.000000   )
+     freq (    6) =       4.128733 [THz] =     137.719707 [cm-1]
+ ( -0.464107   0.021242    -0.267952   0.012264    -0.660460  -0.083148   )
+ (  0.227865   0.034754     0.131558   0.020065     0.445245   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4250      0.2454      0.0000
  **************************************************************************
-     freq (    1) =       0.636513 [THz] =      21.231803 [cm-1]
- ( -0.117082   0.064290    -0.067598   0.037117    -0.599883  -0.357514   )
- ( -0.329459  -0.351321    -0.190213  -0.202835    -0.423371   0.000000   )
-     freq (    2) =       0.832030 [THz] =      27.753536 [cm-1]
- (  0.237239   0.251529    -0.410911  -0.435660     0.000000   0.000000   )
- (  0.255369   0.255417    -0.442311  -0.442395    -0.000000   0.000000   )
-     freq (    3) =       1.318533 [THz] =      43.981525 [cm-1]
- (  0.560800  -0.122781     0.323778  -0.070888    -0.115347  -0.105109   )
- ( -0.254158  -0.280962    -0.146738  -0.162214     0.587228   0.000000   )
-     freq (    4) =       3.273046 [THz] =     109.177071 [cm-1]
- ( -0.067426  -0.425412     0.116785   0.736835     0.000000  -0.000000   )
- (  0.047038   0.249532    -0.081473  -0.432201     0.000000   0.000000   )
-     freq (    5) =       3.705339 [THz] =     123.596818 [cm-1]
- ( -0.482785   0.322404    -0.278736   0.186140     0.487538  -0.222499   )
- ( -0.391114   0.001865    -0.225809   0.001077     0.243864   0.000000   )
-     freq (    6) =       4.126020 [THz] =     137.629209 [cm-1]
- ( -0.482576   0.019349    -0.278615   0.011171    -0.646446  -0.060843   )
- (  0.228224   0.024294     0.131765   0.014026     0.444033   0.000000   )
+     freq (    1) =       0.635535 [THz] =      21.199179 [cm-1]
+ ( -0.116762   0.062402    -0.067413   0.036027    -0.601919  -0.354418   )
+ ( -0.332781  -0.348978    -0.192131  -0.201483    -0.422697   0.000000   )
+     freq (    2) =       0.831410 [THz] =      27.732861 [cm-1]
+ (  0.240233   0.248565    -0.416096  -0.430526     0.000000   0.000000   )
+ (  0.258524   0.252328    -0.447775  -0.437045    -0.000000   0.000000   )
+     freq (    3) =       1.316991 [THz] =      43.930095 [cm-1]
+ (  0.560900  -0.123588     0.323836  -0.071354    -0.116302  -0.102110   )
+ ( -0.256006  -0.278438    -0.147805  -0.160757     0.587748   0.000000   )
+     freq (    4) =       3.273247 [THz] =     109.183752 [cm-1]
+ ( -0.057393  -0.426929     0.099407   0.739462     0.000000  -0.000000   )
+ (  0.041144   0.250490    -0.071263  -0.433861     0.000000   0.000000   )
+     freq (    5) =       3.705902 [THz] =     123.615570 [cm-1]
+ ( -0.483527   0.321504    -0.279164   0.185620     0.488175  -0.220980   )
+ ( -0.390989   0.001094    -0.225738   0.000631     0.243867   0.000000   )
+     freq (    6) =       4.127032 [THz] =     137.662954 [cm-1]
+ ( -0.482424   0.019191    -0.278527   0.011080    -0.646502  -0.061889   )
+ (  0.228228   0.024585     0.131768   0.014194     0.444012   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4500      0.2598      0.0000
  **************************************************************************
-     freq (    1) =       0.674417 [THz] =      22.496123 [cm-1]
- ( -0.103459   0.047522    -0.059732   0.027437    -0.639836  -0.292912   )
- ( -0.412209  -0.294006    -0.237989  -0.169745    -0.381735   0.000000   )
-     freq (    2) =       0.840418 [THz] =      28.033320 [cm-1]
- (  0.281413   0.201089    -0.487422  -0.348297     0.000000  -0.000000   )
- (  0.297659   0.204375    -0.515559  -0.353988    -0.000000   0.000000   )
-     freq (    3) =       1.305201 [THz] =      43.536830 [cm-1]
- (  0.571779  -0.080132     0.330117  -0.046265    -0.112881  -0.082668   )
- ( -0.272822  -0.200579    -0.157514  -0.115804     0.618926   0.000000   )
-     freq (    4) =       3.272102 [THz] =     109.145584 [cm-1]
- (  0.315254  -0.293384    -0.546035   0.508156     0.000000   0.000000   )
- ( -0.182696   0.176530     0.316439  -0.305760     0.000000   0.000000   )
-     freq (    5) =       3.701921 [THz] =     123.482804 [cm-1]
- ( -0.525446   0.223331    -0.303367   0.128940     0.524114  -0.157953   )
- ( -0.396022   0.005581    -0.228643   0.003222     0.237855   0.000000   )
-     freq (    6) =       4.125084 [THz] =     137.598004 [cm-1]
- ( -0.495348   0.014502    -0.285989   0.008373    -0.636287  -0.039898   )
- (  0.228060   0.015362     0.131670   0.008869     0.443221   0.000000   )
+     freq (    1) =       0.675519 [THz] =      22.532879 [cm-1]
+ ( -0.102382   0.045546    -0.059110   0.026296    -0.641955  -0.288910   )
+ ( -0.415510  -0.290667    -0.239895  -0.167817    -0.380571   0.000000   )
+     freq (    2) =       0.839648 [THz] =      28.007626 [cm-1]
+ (  0.279559   0.203530    -0.484211  -0.352525     0.000000  -0.000000   )
+ (  0.295894   0.207048    -0.512503  -0.358618    -0.000000   0.000000   )
+     freq (    3) =       1.304100 [THz] =      43.500099 [cm-1]
+ (  0.571981  -0.080841     0.330234  -0.046674    -0.112895  -0.079257   )
+ ( -0.273762  -0.197552    -0.158057  -0.114057     0.619741   0.000000   )
+     freq (    4) =       3.272174 [THz] =     109.147960 [cm-1]
+ (  0.326053  -0.281405    -0.564741   0.487407     0.000000   0.000000   )
+ ( -0.189120   0.169512     0.327566  -0.293603     0.000000   0.000000   )
+     freq (    5) =       3.701895 [THz] =     123.481928 [cm-1]
+ ( -0.526119   0.222233    -0.303755   0.128306     0.524679  -0.155586   )
+ ( -0.395951   0.004331    -0.228602   0.002501     0.237751   0.000000   )
+     freq (    6) =       4.125901 [THz] =     137.625238 [cm-1]
+ ( -0.495170   0.014494    -0.285887   0.008368    -0.636409  -0.041464   )
+ (  0.227984   0.015919     0.131627   0.009191     0.443192   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4750      0.2742      0.0000
  **************************************************************************
-     freq (    1) =       0.699914 [THz] =      23.346620 [cm-1]
- ( -0.088046   0.026049    -0.050833   0.015039    -0.686963  -0.173503   )
- ( -0.493529  -0.176734    -0.284939  -0.102037    -0.346886   0.000000   )
-     freq (    2) =       0.846118 [THz] =      28.223461 [cm-1]
- (  0.323069   0.123677    -0.559572  -0.214215    -0.000000  -0.000000   )
- (  0.338321   0.125973    -0.585990  -0.218192    -0.000000   0.000000   )
-     freq (    3) =       1.293691 [THz] =      43.152900 [cm-1]
- (  0.579422  -0.039399     0.334530  -0.022747    -0.110778  -0.046218   )
- ( -0.286631  -0.105422    -0.165487  -0.060866     0.641499   0.000000   )
-     freq (    4) =       3.271540 [THz] =     109.126844 [cm-1]
- (  0.407257  -0.139896    -0.705389   0.242308     0.000000   0.000000   )
- ( -0.239558   0.084753     0.414926  -0.146796     0.000000   0.000000   )
-     freq (    5) =       3.700120 [THz] =     123.422729 [cm-1]
- ( -0.553407   0.114350    -0.319510   0.066020     0.547962  -0.081929   )
- ( -0.399233   0.004106    -0.230497   0.002371     0.233894   0.000000   )
-     freq (    6) =       4.124570 [THz] =     137.580855 [cm-1]
- ( -0.502899   0.007763    -0.290349   0.004482    -0.630109  -0.019801   )
- (  0.227729   0.007460     0.131480   0.004307     0.442784   0.000000   )
+     freq (    1) =       0.701442 [THz] =      23.397590 [cm-1]
+ ( -0.086798   0.024756    -0.050113   0.014293    -0.687952  -0.170234   )
+ ( -0.495322  -0.173803    -0.285974  -0.100345    -0.345656   0.000000   )
+     freq (    2) =       0.845220 [THz] =      28.193500 [cm-1]
+ (  0.322439   0.125102    -0.558482  -0.216683    -0.000000  -0.000000   )
+ (  0.337816   0.127524    -0.585115  -0.220878    -0.000000   0.000000   )
+     freq (    3) =       1.293270 [THz] =      43.138847 [cm-1]
+ (  0.579578  -0.039808     0.334619  -0.022983    -0.109770  -0.043881   )
+ ( -0.286303  -0.103279    -0.165297  -0.059628     0.642275   0.000000   )
+     freq (    4) =       3.271509 [THz] =     109.125786 [cm-1]
+ (  0.410006  -0.131771    -0.710152   0.228235     0.000000   0.000000   )
+ ( -0.241125   0.079936     0.417641  -0.138454     0.000000   0.000000   )
+     freq (    5) =       3.699760 [THz] =     123.410709 [cm-1]
+ ( -0.553757   0.113567    -0.319712   0.065568     0.548090  -0.080194   )
+ ( -0.399128   0.003185    -0.230436   0.001839     0.233861   0.000000   )
+     freq (    6) =       4.125213 [THz] =     137.602306 [cm-1]
+ ( -0.502744   0.007788    -0.290260   0.004497    -0.630311  -0.020896   )
+ (  0.227686   0.007876     0.131455   0.004547     0.442701   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.5000      0.2887      0.0000
  **************************************************************************
-     freq (    1) =       0.708993 [THz] =      23.649450 [cm-1]
- ( -0.080732   0.000000    -0.046610   0.000000    -0.710552  -0.000000   )
- ( -0.530904  -0.000000    -0.306517  -0.000000    -0.332588   0.000000   )
-     freq (    2) =       0.848145 [THz] =      28.291088 [cm-1]
- (  0.345949   0.000000    -0.599201  -0.000000    -0.000000   0.000000   )
- (  0.360998   0.000000    -0.625267  -0.000000    -0.000000   0.000000   )
-     freq (    3) =       1.289134 [THz] =      43.000872 [cm-1]
- (  0.582247   0.000000     0.336160  -0.000000    -0.109983  -0.000000   )
- ( -0.291866  -0.000000    -0.168509  -0.000000     0.649852   0.000000   )
-     freq (    4) =       3.271353 [THz] =     109.120594 [cm-1]
- (  0.430605  -0.000000    -0.745829   0.000000     0.000000  -0.000000   )
- ( -0.254125   0.000000     0.440157  -0.000000     0.000000   0.000000   )
-     freq (    5) =       3.699572 [THz] =     123.404439 [cm-1]
- ( -0.563133   0.000000    -0.325125   0.000000     0.556237   0.000000   )
- ( -0.400355  -0.000000    -0.231145  -0.000000     0.232516   0.000000   )
-     freq (    6) =       4.124403 [THz] =     137.575277 [cm-1]
- ( -0.505403  -0.000000    -0.291795  -0.000000    -0.628036  -0.000000   )
- (  0.227583   0.000000     0.131395   0.000000     0.442646   0.000000   )
+     freq (    1) =       0.710477 [THz] =      23.698967 [cm-1]
+ ( -0.079579   0.000000    -0.045945   0.000000    -0.710625  -0.000000   )
+ ( -0.531533  -0.000000    -0.306881  -0.000000    -0.331459   0.000000   )
+     freq (    2) =       0.847198 [THz] =      28.259473 [cm-1]
+ (  0.345874   0.000000    -0.599072  -0.000000    -0.000000   0.000000   )
+ (  0.361069   0.000000    -0.625390  -0.000000    -0.000000   0.000000   )
+     freq (    3) =       1.289043 [THz] =      42.997842 [cm-1]
+ (  0.582345   0.000000     0.336217  -0.000000    -0.108526  -0.000000   )
+ ( -0.290930  -0.000000    -0.167969  -0.000000     0.650538   0.000000   )
+     freq (    4) =       3.271283 [THz] =     109.118246 [cm-1]
+ (  0.430651  -0.000000    -0.745909   0.000000     0.000000  -0.000000   )
+ ( -0.254047   0.000000     0.440022  -0.000000     0.000000   0.000000   )
+     freq (    5) =       3.699106 [THz] =     123.388895 [cm-1]
+ ( -0.563304   0.000000    -0.325224   0.000000     0.556125   0.000000   )
+ ( -0.400222  -0.000000    -0.231068  -0.000000     0.232535   0.000000   )
+     freq (    6) =       4.124978 [THz] =     137.594444 [cm-1]
+ ( -0.505264  -0.000000    -0.291714  -0.000000    -0.628271  -0.000000   )
+ (  0.227567   0.000000     0.131386   0.000000     0.442535   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4917      0.3031      0.0000
  **************************************************************************
-     freq (    1) =       0.707108 [THz] =      23.586579 [cm-1]
- (  0.080380  -0.021151     0.043346   0.046202     0.707354   0.037071   )
- (  0.528459  -0.043214     0.305106   0.074849     0.327912   0.000000   )
-     freq (    2) =       0.853075 [THz] =      28.455512 [cm-1]
- (  0.005988   0.345540     0.045129  -0.595585     0.056885   0.002981   )
- (  0.049458   0.358031     0.028557  -0.620128     0.067508   0.000000   )
-     freq (    3) =       1.288911 [THz] =      42.993439 [cm-1]
- ( -0.581441  -0.024580    -0.334984  -0.027761     0.109974   0.005763   )
- (  0.292522   0.018947     0.168888  -0.032817    -0.648600   0.000000   )
-     freq (    4) =       3.272823 [THz] =     109.169639 [cm-1]
- (  0.047506  -0.428568    -0.024603   0.745325    -0.008361  -0.000438   )
- (  0.020806   0.253543     0.012013  -0.439149     0.013218   0.000000   )
-     freq (    5) =       3.699622 [THz] =     123.406097 [cm-1]
- ( -0.561026  -0.041964    -0.325424   0.004704     0.555807   0.029129   )
- ( -0.399930   0.009007    -0.230900  -0.015601     0.232836   0.000000   )
-     freq (    6) =       4.122524 [THz] =     137.512593 [cm-1]
- ( -0.504800  -0.028921    -0.291744  -0.011018    -0.626938  -0.032856   )
- (  0.227268  -0.007513     0.131213   0.013013     0.442583   0.000000   )
+     freq (    1) =       0.709227 [THz] =      23.657252 [cm-1]
+ (  0.079403  -0.018012     0.043167   0.040667     0.707866   0.037098   )
+ (  0.529477  -0.039700     0.305693   0.068763     0.327574   0.000000   )
+     freq (    2) =       0.852154 [THz] =      28.424808 [cm-1]
+ (  0.002266   0.345529     0.043002  -0.596014     0.050982   0.002672   )
+ (  0.045699   0.358622     0.026387  -0.621152     0.060770   0.000000   )
+     freq (    3) =       1.288814 [THz] =      42.990212 [cm-1]
+ ( -0.581534  -0.026248    -0.335238  -0.024894     0.108427   0.005682   )
+ (  0.291463   0.017035     0.168276  -0.029505    -0.649545   0.000000   )
+     freq (    4) =       3.272730 [THz] =     109.166512 [cm-1]
+ (  0.046804  -0.428663    -0.025015   0.745403    -0.008136  -0.000426   )
+ (  0.020449   0.253480     0.011808  -0.439040     0.013206   0.000000   )
+     freq (    5) =       3.699062 [THz] =     123.387436 [cm-1]
+ ( -0.561222  -0.041680    -0.325502   0.004189     0.555717   0.029124   )
+ ( -0.399825   0.008734    -0.230839  -0.015128     0.232812   0.000000   )
+     freq (    6) =       4.122996 [THz] =     137.528350 [cm-1]
+ ( -0.504697  -0.028720    -0.291661  -0.011354    -0.627157  -0.032868   )
+ (  0.227237  -0.007403     0.131196   0.012822     0.442478   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4833      0.3175      0.0000
  **************************************************************************
-     freq (    1) =       0.702082 [THz] =      23.418938 [cm-1]
- (  0.079463  -0.035314     0.035395   0.079351     0.699938   0.073566   )
- (  0.523039  -0.078489     0.301976   0.135947     0.316485   0.000000   )
-     freq (    2) =       0.867032 [THz] =      28.921086 [cm-1]
- (  0.010826   0.345218     0.088857  -0.586625     0.097933   0.010293   )
- (  0.087058   0.350899     0.050264  -0.607774     0.127908   0.000000   )
-     freq (    3) =       1.288297 [THz] =      42.972948 [cm-1]
- ( -0.579038  -0.048577    -0.331359  -0.056100     0.109936   0.011555   )
- (  0.294506   0.038211     0.170033  -0.066184    -0.644752   0.000000   )
-     freq (    4) =       3.277165 [THz] =     109.314452 [cm-1]
- (  0.094851  -0.422443    -0.049050   0.743805    -0.016815  -0.001767   )
- (  0.041622   0.251803     0.024031  -0.436135     0.026067   0.000000   )
-     freq (    5) =       3.699788 [THz] =     123.411657 [cm-1]
- ( -0.554688  -0.083656    -0.326336   0.009619     0.554511   0.058281   )
- ( -0.398643   0.018077    -0.230157  -0.031310     0.233796   0.000000   )
-     freq (    6) =       4.116932 [THz] =     137.326083 [cm-1]
- ( -0.502969  -0.057957    -0.291612  -0.021828    -0.623648  -0.065548   )
- (  0.226326  -0.015021     0.130669   0.026017     0.442397   0.000000   )
+     freq (    1) =       0.705896 [THz] =      23.546154 [cm-1]
+ (  0.078856  -0.030246     0.036276   0.070556     0.701216   0.073701   )
+ (  0.524773  -0.072874     0.302978   0.126221     0.317825   0.000000   )
+     freq (    2) =       0.866313 [THz] =      28.897097 [cm-1]
+ (  0.003840   0.345164     0.084987  -0.588210     0.088776   0.009331   )
+ (  0.081534   0.352611     0.047075  -0.610740     0.116029   0.000000   )
+     freq (    3) =       1.288183 [THz] =      42.969156 [cm-1]
+ ( -0.579120  -0.051863    -0.332193  -0.050512     0.108131   0.011365   )
+ (  0.293094   0.034493     0.169218  -0.059744    -0.646457   0.000000   )
+     freq (    4) =       3.277005 [THz] =     109.309114 [cm-1]
+ (  0.093495  -0.422677    -0.049855   0.743878    -0.016376  -0.001721   )
+ (  0.040930   0.251783     0.023632  -0.436101     0.026061   0.000000   )
+     freq (    5) =       3.698957 [THz] =     123.383914 [cm-1]
+ ( -0.554957  -0.083104    -0.326353   0.008612     0.554483   0.058278   )
+ ( -0.398620   0.017550    -0.230143  -0.030397     0.233650   0.000000   )
+     freq (    6) =       4.117110 [THz] =     137.331992 [cm-1]
+ ( -0.502973  -0.057579    -0.291523  -0.022475    -0.623818  -0.065566   )
+ (  0.226252  -0.014811     0.130626   0.025654     0.442305   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4750      0.3320      0.0000
  **************************************************************************
-     freq (    1) =       0.695194 [THz] =      23.189182 [cm-1]
- (  0.078137  -0.040804     0.026136   0.096250     0.691527   0.109527   )
- (  0.517595  -0.103943     0.298834   0.180035     0.302744   0.000000   )
-     freq (    2) =       0.888160 [THz] =      29.625819 [cm-1]
- (  0.014720   0.346312     0.131239  -0.575006     0.119130   0.018868   )
- (  0.109708   0.342374     0.063341  -0.593008     0.180337   0.000000   )
-     freq (    3) =       1.287454 [THz] =      42.944854 [cm-1]
- ( -0.575079  -0.071374    -0.324989  -0.085612     0.109830   0.017395   )
- (  0.297864   0.058132     0.171972  -0.100689    -0.638015   0.000000   )
-     freq (    4) =       3.284174 [THz] =     109.548265 [cm-1]
- (  0.141864  -0.412181    -0.073188   0.741245    -0.025428  -0.004027   )
- (  0.062445   0.248928     0.036053  -0.431156     0.038187   0.000000   )
-     freq (    5) =       3.700123 [THz] =     123.422819 [cm-1]
- ( -0.544076  -0.124781    -0.327898   0.014936     0.552323   0.087479   )
- ( -0.396458   0.027265    -0.228895  -0.047224     0.235398   0.000000   )
-     freq (    6) =       4.107766 [THz] =     137.020335 [cm-1]
- ( -0.499852  -0.087220    -0.291462  -0.032219    -0.618169  -0.097908   )
- (  0.224769  -0.022516     0.129770   0.038998     0.442091   0.000000   )
+     freq (    1) =       0.701337 [THz] =      23.394081 [cm-1]
+ (  0.077833  -0.035144     0.027998   0.086657     0.693199   0.109792   )
+ (  0.519795  -0.097743     0.300104   0.169295     0.305567   0.000000   )
+     freq (    2) =       0.887992 [THz] =      29.620214 [cm-1]
+ (  0.005085   0.345849     0.126056  -0.577668     0.109540   0.017349   )
+ (  0.104545   0.345191     0.060360  -0.597888     0.165147   0.000000   )
+     freq (    3) =       1.287316 [THz] =      42.940230 [cm-1]
+ ( -0.575166  -0.076175    -0.326747  -0.077598     0.107644   0.017049   )
+ (  0.295922   0.052826     0.170851  -0.091497    -0.640934   0.000000   )
+     freq (    4) =       3.283916 [THz] =     109.539643 [cm-1]
+ (  0.139947  -0.412631    -0.074347   0.741314    -0.024797  -0.003927   )
+ (  0.061460   0.248972     0.035485  -0.431233     0.038219   0.000000   )
+     freq (    5) =       3.698864 [THz] =     123.380831 [cm-1]
+ ( -0.544461  -0.123994    -0.327818   0.013482     0.552394   0.087490   )
+ ( -0.396561   0.026521    -0.228955  -0.045935     0.235062   0.000000   )
+     freq (    6) =       4.107489 [THz] =     137.011072 [cm-1]
+ ( -0.500018  -0.086711    -0.291367  -0.033130    -0.618262  -0.097923   )
+ (  0.224623  -0.022227     0.129686   0.038498     0.442022   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4667      0.3464      0.0000
  **************************************************************************
-     freq (    1) =       0.687536 [THz] =      22.933718 [cm-1]
- (  0.076359  -0.039596     0.017866   0.100492     0.683206   0.145220   )
- (  0.513340  -0.121772     0.296377   0.210915     0.289230   0.000000   )
-     freq (    2) =       0.914469 [THz] =      30.503396 [cm-1]
- (  0.018857   0.349335     0.173073  -0.561336     0.124517   0.026467   )
- (  0.120175   0.333585     0.069384  -0.577787     0.227990   0.000000   )
-     freq (    3) =       1.286655 [THz] =      42.918189 [cm-1]
- ( -0.569620  -0.092283    -0.315347  -0.116901     0.109585   0.023293   )
- (  0.302672   0.079087     0.174748  -0.136982    -0.627846   0.000000   )
-     freq (    4) =       3.293532 [THz] =     109.860397 [cm-1]
- (  0.188337  -0.397713    -0.096855   0.737611    -0.034211  -0.007272   )
- (  0.083249   0.244956     0.048064  -0.424276     0.049244   0.000000   )
-     freq (    5) =       3.700704 [THz] =     123.442209 [cm-1]
- ( -0.529129  -0.164994    -0.330161   0.020797     0.549210   0.116738   )
- ( -0.393322   0.036608    -0.227084  -0.063406     0.237636   0.000000   )
-     freq (    6) =       4.095249 [THz] =     136.602805 [cm-1]
- ( -0.495347  -0.116817    -0.291403  -0.041974    -0.610508  -0.129767   )
- (  0.222613  -0.029982     0.128525   0.051930     0.441676   0.000000   )
+     freq (    1) =       0.696243 [THz] =      23.224181 [cm-1]
+ (  0.076164  -0.034288     0.020266   0.091737     0.684796   0.145558   )
+ (  0.515632  -0.115988     0.297700   0.200897     0.292829   0.000000   )
+     freq (    2) =       0.915220 [THz] =      30.528440 [cm-1]
+ (  0.007217   0.348137     0.166952  -0.564847     0.116320   0.024725   )
+ (  0.116750   0.337268     0.067406  -0.584165     0.210970   0.000000   )
+     freq (    3) =       1.286492 [THz] =      42.912748 [cm-1]
+ ( -0.569755  -0.098431    -0.318299  -0.106930     0.106966   0.022736   )
+ (  0.300110   0.072527     0.173269  -0.125621    -0.632341   0.000000   )
+     freq (    4) =       3.293159 [THz] =     109.847949 [cm-1]
+ (  0.185994  -0.398430    -0.098310   0.737680    -0.033418  -0.007103   )
+ (  0.082030   0.245076     0.047360  -0.424483     0.049351   0.000000   )
+     freq (    5) =       3.698902 [THz] =     123.382089 [cm-1]
+ ( -0.529659  -0.164023    -0.329958   0.018963     0.549406   0.116780   )
+ ( -0.393584   0.035700    -0.227236  -0.061833     0.237064   0.000000   )
+     freq (    6) =       4.094410 [THz] =     136.574802 [cm-1]
+ ( -0.495710  -0.116244    -0.291307  -0.043079    -0.610504  -0.129767   )
+ (  0.222371  -0.029642     0.128386   0.051341     0.441636   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4583      0.3608      0.0000
  **************************************************************************
-     freq (    1) =       0.679806 [THz] =      22.675885 [cm-1]
- (  0.074009  -0.034250     0.011505   0.096754     0.674575   0.180751   )
- (  0.510156  -0.134733     0.294539   0.233365     0.276604   0.000000   )
-     freq (    2) =       0.944130 [THz] =      31.492801 [cm-1]
- ( -0.024649  -0.354352    -0.215004   0.544706    -0.119370  -0.031985   )
- ( -0.121938  -0.324215    -0.070402   0.561557    -0.274474   0.000000   )
-     freq (    3) =       1.286282 [THz] =      42.905747 [cm-1]
- ( -0.562700  -0.110512    -0.301629  -0.150559     0.109090   0.029231   )
- (  0.309029   0.101481     0.178418  -0.175771    -0.613374   0.000000   )
-     freq (    4) =       3.304826 [THz] =     110.237146 [cm-1]
- (  0.234020  -0.378960    -0.119884   0.732864    -0.043096  -0.011547   )
- (  0.103970   0.239941     0.060027  -0.415589     0.058936   0.000000   )
-     freq (    5) =       3.701631 [THz] =     123.473114 [cm-1]
- ( -0.509787  -0.203886    -0.333175   0.027275     0.545140   0.146070   )
- ( -0.389174   0.046118    -0.224690  -0.079879     0.240488   0.000000   )
-     freq (    6) =       4.079684 [THz] =     136.083608 [cm-1]
- ( -0.489312  -0.146850    -0.291591  -0.050871    -0.600668  -0.160948   )
- (  0.219881  -0.037395     0.126948   0.064770     0.441172   0.000000   )
+     freq (    1) =       0.690998 [THz] =      23.049219 [cm-1]
+ (  0.073725  -0.029908     0.013892   0.089741     0.675795   0.181078   )
+ (  0.512277  -0.129929     0.295763   0.225044     0.280189   0.000000   )
+     freq (    2) =       0.946022 [THz] =      31.555901 [cm-1]
+ ( -0.011721  -0.352299    -0.208354   0.548931    -0.113534  -0.030421   )
+ ( -0.120959  -0.328514    -0.069836   0.569003    -0.256909   0.000000   )
+     freq (    3) =       1.286114 [THz] =      42.900130 [cm-1]
+ ( -0.562963  -0.117753    -0.305921  -0.139288     0.106078   0.028423   )
+ (  0.305882   0.094128     0.176601  -0.163035    -0.619650   0.000000   )
+     freq (    4) =       3.304341 [THz] =     110.220951 [cm-1]
+ (  0.231421  -0.379960    -0.121560   0.732941    -0.042179  -0.011302   )
+ (  0.102587   0.240135     0.059229  -0.415925     0.059152   0.000000   )
+     freq (    5) =       3.699218 [THz] =     123.392645 [cm-1]
+ ( -0.510475  -0.202793    -0.332835   0.025153     0.545475   0.146159   )
+ ( -0.389611   0.045112    -0.224942  -0.078136     0.239662   0.000000   )
+     freq (    6) =       4.078243 [THz] =     136.035550 [cm-1]
+ ( -0.489878  -0.146291    -0.291508  -0.052079    -0.600556  -0.160918   )
+ (  0.219524  -0.037035     0.126742   0.064147     0.441165   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4500      0.3753      0.0000
  **************************************************************************
-     freq (    1) =       0.672434 [THz] =      22.429978 [cm-1]
- (  0.071003  -0.026745     0.007183   0.088617     0.664944   0.216053   )
- (  0.507567  -0.144869     0.293044   0.250920     0.264691   0.000000   )
-     freq (    2) =       0.975424 [THz] =      32.536646 [cm-1]
- ( -0.033386  -0.361473    -0.257251   0.523715    -0.107676  -0.034986   )
- ( -0.117299  -0.313297    -0.067723   0.542646    -0.322464   0.000000   )
-     freq (    3) =       1.286830 [THz] =      42.924014 [cm-1]
- ( -0.554306  -0.125142    -0.282725  -0.187061     0.108168   0.035146   )
- (  0.317024   0.125698     0.183034  -0.217715    -0.593311   0.000000   )
-     freq (    4) =       3.317588 [THz] =     110.662827 [cm-1]
- (  0.278598  -0.355852    -0.142113   0.726967    -0.051915  -0.016868   )
- (  0.124495   0.233956     0.071878  -0.405224     0.067002   0.000000   )
-     freq (    5) =       3.703009 [THz] =     123.519074 [cm-1]
- ( -0.486016  -0.240958    -0.336963   0.034347     0.540097   0.175488   )
- ( -0.383965   0.055779    -0.221682  -0.096611     0.243896   0.000000   )
-     freq (    6) =       4.061444 [THz] =     135.475180 [cm-1]
- ( -0.481558  -0.177411    -0.292242  -0.058680    -0.588646  -0.191263   )
- (  0.216600  -0.044716     0.125054   0.077451     0.440613   0.000000   )
+     freq (    1) =       0.685765 [THz] =      22.874667 [cm-1]
+ (  0.070489  -0.023772     0.009018   0.083773     0.665698   0.216298   )
+ (  0.509370  -0.141335     0.294085   0.244798     0.267550   0.000000   )
+     freq (    2) =       0.978443 [THz] =      32.637341 [cm-1]
+ ( -0.020012  -0.358677    -0.250581   0.528566    -0.104614  -0.033991   )
+ ( -0.119004  -0.317955    -0.068707   0.550714    -0.305636   0.000000   )
+     freq (    3) =       1.286710 [THz] =      42.920012 [cm-1]
+ ( -0.554798  -0.133120    -0.288315  -0.175335     0.104906   0.034086   )
+ (  0.313479   0.118127     0.180987  -0.204602    -0.601333   0.000000   )
+     freq (    4) =       3.317011 [THz] =     110.643578 [cm-1]
+ (  0.275936  -0.357110    -0.143916   0.727062    -0.050919  -0.016545   )
+ (  0.123024   0.234211     0.071028  -0.405666     0.067344   0.000000   )
+     freq (    5) =       3.699978 [THz] =     123.417990 [cm-1]
+ ( -0.486855  -0.239814    -0.336486   0.032048     0.540568   0.175641   )
+ ( -0.384571   0.054747    -0.222032  -0.094825     0.242829   0.000000   )
+     freq (    6) =       4.059439 [THz] =     135.408303 [cm-1]
+ ( -0.482297  -0.176948    -0.292192  -0.059881    -0.588429  -0.191192   )
+ (  0.216118  -0.044369     0.124776   0.076850     0.440640   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4417      0.3897      0.0000
  **************************************************************************
-     freq (    1) =       0.665703 [THz] =      22.205470 [cm-1]
- ( -0.067321   0.018394    -0.004689  -0.078419    -0.653804  -0.250971   )
- ( -0.505156   0.153470    -0.291652  -0.265817    -0.253092   0.000000   )
-     freq (    2) =       1.006673 [THz] =      33.579012 [cm-1]
- (  0.046038   0.370935     0.299527  -0.496891     0.092057   0.035337   )
- (  0.107368   0.299630     0.061989  -0.518974     0.373450   0.000000   )
-     freq (    3) =       1.288894 [THz] =      42.992868 [cm-1]
- ( -0.544317  -0.135176    -0.257265  -0.226524     0.106533   0.040894   )
- (  0.326659   0.151946     0.188597  -0.263178    -0.565951   0.000000   )
-     freq (    4) =       3.331322 [THz] =     111.120946 [cm-1]
- (  0.321691  -0.328358    -0.163387   0.719898    -0.060395  -0.023184   )
- (  0.144651   0.227102     0.083514  -0.393352     0.073232   0.000000   )
-     freq (    5) =       3.704938 [THz] =     123.583418 [cm-1]
- ( -0.457841  -0.275609    -0.341492   0.041877     0.534102   0.205022   )
- ( -0.377680   0.065538    -0.218053  -0.113514     0.247753   0.000000   )
-     freq (    6) =       4.040960 [THz] =     134.791912 [cm-1]
- ( -0.471853  -0.208582    -0.293637  -0.065164    -0.574424  -0.220501   )
- (  0.212796  -0.051890     0.122858   0.089875     0.440055   0.000000   )
+     freq (    1) =       0.680598 [THz] =      22.702305 [cm-1]
+ ( -0.066513   0.017048    -0.005502  -0.075863    -0.654120  -0.251093   )
+ ( -0.506565   0.151322    -0.292466  -0.262097    -0.254640   0.000000   )
+     freq (    2) =       1.010541 [THz] =      33.708036 [cm-1]
+ (  0.033163   0.367707     0.293418  -0.502205     0.091823   0.035247   )
+ (  0.111645   0.304326     0.064458  -0.527108     0.358660   0.000000   )
+     freq (    3) =       1.288929 [THz] =      42.994048 [cm-1]
+ ( -0.545127  -0.143424    -0.263866  -0.215310     0.103262   0.039638   )
+ (  0.323060   0.144799     0.186519  -0.250799    -0.575347   0.000000   )
+     freq (    4) =       3.330690 [THz] =     111.099844 [cm-1]
+ (  0.319169  -0.329802    -0.165211   0.720022    -0.059361  -0.022787   )
+ (  0.143163   0.227395     0.082655  -0.393860     0.073695   0.000000   )
+     freq (    5) =       3.701343 [THz] =     123.463528 [cm-1]
+ ( -0.458804  -0.274488    -0.340895   0.039523     0.534687   0.205247   )
+ ( -0.378424   0.064556    -0.218483  -0.111813     0.246491   0.000000   )
+     freq (    6) =       4.038506 [THz] =     134.710067 [cm-1]
+ ( -0.472695  -0.208289    -0.293648  -0.066235    -0.574119  -0.220383   )
+ (  0.212193  -0.051584     0.122509   0.089346     0.440114   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4333      0.4041      0.0000
  **************************************************************************
-     freq (    1) =       0.659815 [THz] =      22.009062 [cm-1]
- ( -0.062996   0.010027    -0.003698  -0.067595    -0.640873  -0.285334   )
- ( -0.502640   0.161304    -0.290199  -0.279386    -0.241406   0.000000   )
-     freq (    2) =       1.036253 [THz] =      34.565684 [cm-1]
- (  0.062911   0.382906     0.340861  -0.462936     0.074288   0.033075   )
- (  0.092598   0.282024     0.053462  -0.488479     0.427475   0.000000   )
-     freq (    3) =       1.293129 [THz] =      43.134156 [cm-1]
- ( -0.532485  -0.139747    -0.223910  -0.268273     0.103760   0.046197   )
- (  0.337717   0.179978     0.194981  -0.311731    -0.529420   0.000000   )
-     freq (    4) =       3.345543 [THz] =     111.595307 [cm-1]
- (  0.362855  -0.296513    -0.183576   0.711660    -0.068156  -0.030345   )
- (  0.164201   0.219510     0.094801  -0.380202     0.077476   0.000000   )
-     freq (    5) =       3.707496 [THz] =     123.668756 [cm-1]
- ( -0.425388  -0.307137    -0.346633   0.049605     0.527234   0.234739   )
- ( -0.370358   0.075316    -0.213826  -0.130451     0.251876   0.000000   )
-     freq (    6) =       4.018710 [THz] =     134.049750 [cm-1]
- ( -0.459916  -0.240428    -0.296133  -0.070081    -0.557956  -0.248418   )
- (  0.208492  -0.058836     0.120373   0.101906     0.439584   0.000000   )
+     freq (    1) =       0.675501 [THz] =      22.532274 [cm-1]
+ ( -0.061906   0.010451    -0.003122  -0.067231    -0.640844  -0.285322   )
+ ( -0.503614   0.160539    -0.290762  -0.278062    -0.241201   0.000000   )
+     freq (    2) =       1.040450 [THz] =      34.705671 [cm-1]
+ (  0.051430   0.379661     0.335835  -0.468408     0.076703   0.034150   )
+ (  0.099088   0.286341     0.057209  -0.495957     0.415831   0.000000   )
+     freq (    3) =       1.293489 [THz] =      43.146150 [cm-1]
+ ( -0.533634  -0.147748    -0.231000  -0.258457     0.100776   0.044868   )
+ (  0.334516   0.173823     0.193133  -0.301070    -0.539459   0.000000   )
+     freq (    4) =       3.344901 [THz] =     111.573871 [cm-1]
+ (  0.360663  -0.298027    -0.185304   0.711823    -0.067113  -0.029881   )
+ (  0.162755   0.219812     0.093966  -0.380726     0.078024   0.000000   )
+     freq (    5) =       3.703453 [THz] =     123.533900 [cm-1]
+ ( -0.426430  -0.306106    -0.345952   0.047318     0.527890   0.235031   )
+ ( -0.371189   0.074450    -0.214306  -0.128950     0.250496   0.000000   )
+     freq (    6) =       4.015996 [THz] =     133.959197 [cm-1]
+ ( -0.460750  -0.240360    -0.296237  -0.070889    -0.557597  -0.248258   )
+ (  0.207787  -0.058594     0.119966   0.101487     0.439668   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4250      0.4186      0.0000
  **************************************************************************
-     freq (    1) =       0.654905 [THz] =      21.845286 [cm-1]
- (  0.058096  -0.002164     0.003867   0.056991     0.626038   0.318982   )
- (  0.499842  -0.168812     0.288584   0.292390     0.229286   0.000000   )
-     freq (    2) =       1.062696 [THz] =      35.447719 [cm-1]
- (  0.083102   0.397176     0.379454  -0.421247     0.055811   0.028437   )
- (  0.073517   0.259681     0.042445  -0.449781     0.482746   0.000000   )
-     freq (    3) =       1.300137 [THz] =      43.367889 [cm-1]
- ( -0.518543  -0.138596    -0.182035  -0.310323     0.099314   0.050603   )
- (  0.349649   0.208724     0.201870  -0.361521    -0.482466   0.000000   )
-     freq (    4) =       3.359806 [THz] =     112.071049 [cm-1]
- (  0.401602  -0.260436    -0.202584   0.702291    -0.074730  -0.038077   )
- (  0.182851   0.211352     0.105569  -0.366073     0.079646   0.000000   )
-     freq (    5) =       3.710727 [THz] =     123.776517 [cm-1]
- ( -0.388912  -0.334741    -0.352128   0.057147     0.519652   0.264776   )
- ( -0.362128   0.085017    -0.209075  -0.147253     0.255991   0.000000   )
-     freq (    6) =       3.995208 [THz] =     133.265784 [cm-1]
- ( -0.445414  -0.273001    -0.300180  -0.073187    -0.539149  -0.274710   )
- (  0.203696  -0.065446     0.117604   0.113356     0.439329   0.000000   )
+     freq (    1) =       0.670458 [THz] =      22.364080 [cm-1]
+ ( -0.056804   0.004391    -0.001656  -0.058581    -0.625780  -0.318851   )
+ ( -0.500353   0.169338    -0.288879  -0.293301    -0.227042   0.000000   )
+     freq (    2) =       1.066537 [THz] =      35.575838 [cm-1]
+ (  0.073539   0.394262     0.375763  -0.426521     0.060576   0.030865   )
+ (  0.081807   0.263195     0.047231  -0.455867     0.474762   0.000000   )
+     freq (    3) =       1.301024 [THz] =      43.397478 [cm-1]
+ ( -0.519952  -0.145964    -0.189061  -0.302384     0.096904   0.049375   )
+ (  0.347288   0.203832     0.200507  -0.353047    -0.492274   0.000000   )
+     freq (    4) =       3.359201 [THz] =     112.050880 [cm-1]
+ (  0.399896  -0.261870    -0.204096   0.702498    -0.073688  -0.037546   )
+ (  0.181487   0.211635     0.104781  -0.366563     0.080216   0.000000   )
+     freq (    5) =       3.706404 [THz] =     123.632337 [cm-1]
+ ( -0.389984  -0.333856    -0.351410   0.055033     0.520314   0.265113   )
+ ( -0.362974   0.084315    -0.209564  -0.146038     0.254596   0.000000   )
+     freq (    6) =       3.992478 [THz] =     133.174717 [cm-1]
+ ( -0.446092  -0.273174    -0.300410  -0.073603    -0.538793  -0.274528   )
+ (  0.202932  -0.065282     0.117163   0.113072     0.439427   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4167      0.4330      0.0000
  **************************************************************************
-     freq (    1) =       0.651043 [THz] =      21.716448 [cm-1]
- ( -0.052711  -0.004868    -0.004868  -0.047090    -0.609289  -0.351773   )
- ( -0.496656   0.176239    -0.286745  -0.305255    -0.216445   0.000000   )
-     freq (    2) =       1.084901 [THz] =      36.188395 [cm-1]
- (  0.104095   0.412949     0.412949  -0.372737     0.038056   0.021972   )
- (  0.051462   0.232792     0.029712  -0.403207     0.535675   0.000000   )
-     freq (    3) =       1.310246 [THz] =      43.705108 [cm-1]
- (  0.502547   0.132724     0.132724   0.349290    -0.092729  -0.053537   )
- ( -0.361645  -0.236160    -0.208796   0.409042     0.425767   0.000000   )
-     freq (    4) =       3.373722 [THz] =     112.535236 [cm-1]
- (  0.437430  -0.220349    -0.220349   0.691867    -0.079602  -0.045958   )
- (  0.200273   0.202844     0.115628  -0.351337     0.079726   0.000000   )
-     freq (    5) =       3.714625 [THz] =     123.906569 [cm-1]
- ( -0.348826  -0.357537    -0.357537   0.064023     0.511613   0.295380   )
- ( -0.353224   0.094545    -0.203934  -0.163756     0.259707   0.000000   )
-     freq (    6) =       3.970987 [THz] =     132.457854 [cm-1]
- ( -0.427968  -0.306333    -0.306333  -0.074246    -0.517840  -0.298975   )
- (  0.198386  -0.071576     0.114538   0.123974     0.439474   0.000000   )
+     freq (    1) =       0.665451 [THz] =      22.197054 [cm-1]
+ (  0.051349   0.000909     0.000909   0.050299     0.608915   0.351557   )
+ (  0.496678  -0.177894     0.286757   0.308121     0.212036   0.000000   )
+     freq (    2) =       1.087685 [THz] =      36.281264 [cm-1]
+ (  0.096289   0.410488     0.410488  -0.377702     0.044836   0.025886   )
+ (  0.061334   0.235288     0.035411  -0.407530     0.530972   0.000000   )
+     freq (    3) =       1.311813 [THz] =      43.757369 [cm-1]
+ ( -0.504104  -0.139472    -0.139472  -0.343056     0.091109   0.052602   )
+ (  0.360437   0.232337     0.208099  -0.402419    -0.434830   0.000000   )
+     freq (    4) =       3.373197 [THz] =     112.517755 [cm-1]
+ (  0.436312  -0.221536    -0.221536   0.692120    -0.078547  -0.045349   )
+ (  0.199001   0.203089     0.114893  -0.351760     0.080231   0.000000   )
+     freq (    5) =       3.710235 [THz] =     123.760106 [cm-1]
+ ( -0.349895  -0.356843    -0.356843   0.062152     0.512198   0.295717   )
+ ( -0.354005   0.094032    -0.204385  -0.162868     0.258419   0.000000   )
+     freq (    6) =       3.968523 [THz] =     132.375665 [cm-1]
+ ( -0.428315  -0.306709    -0.306709  -0.074157    -0.517564  -0.298816   )
+ (  0.197633  -0.071497     0.114103   0.123835     0.439565   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4083      0.4474      0.0000
  **************************************************************************
-     freq (    1) =       0.648229 [THz] =      21.622591 [cm-1]
- (  0.046941   0.010855     0.006396   0.038152     0.590674   0.383588   )
- (  0.493014  -0.183714     0.284642   0.318201     0.202633   0.000000   )
-     freq (    2) =       1.102374 [THz] =      36.771244 [cm-1]
- (  0.122215   0.429029     0.439409  -0.320276     0.022402   0.014548   )
- (  0.028811   0.202884     0.016634  -0.351405     0.582128   0.000000   )
-     freq (    3) =       1.323284 [THz] =      44.139990 [cm-1]
- ( -0.485260  -0.124635    -0.079215  -0.381393     0.083914   0.054495   )
- (  0.373020   0.259854     0.215363  -0.450081    -0.362794   0.000000   )
-     freq (    4) =       3.386973 [THz] =     112.977274 [cm-1]
- (  0.469862  -0.176558    -0.236846   0.680503    -0.082268  -0.053425   )
- (  0.216128   0.194245     0.124781  -0.336443     0.077764   0.000000   )
-     freq (    5) =       3.719137 [THz] =     124.057059 [cm-1]
- ( -0.305703  -0.374565    -0.362196   0.069696     0.503475   0.326960   )
- ( -0.344004   0.103836    -0.198611  -0.179848     0.262489   0.000000   )
-     freq (    6) =       3.946594 [THz] =     131.644202 [cm-1]
- ( -0.407150  -0.340442    -0.315276  -0.073046    -0.493755  -0.320648   )
- (  0.192488  -0.077030     0.111133   0.133420     0.440282   0.000000   )
+     freq (    1) =       0.660467 [THz] =      22.030792 [cm-1]
+ ( -0.045674  -0.005344    -0.000718  -0.042585    -0.590275  -0.383329   )
+ ( -0.492526   0.186285    -0.284360  -0.322654    -0.196102   0.000000   )
+     freq (    2) =       1.103560 [THz] =      36.810784 [cm-1]
+ (  0.115391   0.426914     0.437913  -0.325260     0.030828   0.020020   )
+ (  0.040316   0.204524     0.023276  -0.354245     0.579681   0.000000   )
+     freq (    3) =       1.325521 [THz] =      44.214627 [cm-1]
+ (  0.486947   0.131253     0.086015   0.376243    -0.083209  -0.054037   )
+ ( -0.373130  -0.256575    -0.215427   0.444401     0.371345   0.000000   )
+     freq (    4) =       3.386560 [THz] =     112.963481 [cm-1]
+ (  0.469363  -0.177343    -0.237620   0.680797    -0.081160  -0.052706   )
+ (  0.214935   0.194446     0.124093  -0.336791     0.078114   0.000000   )
+     freq (    5) =       3.714915 [THz] =     123.916218 [cm-1]
+ ( -0.306776  -0.374109    -0.361600   0.068086     0.503878   0.327222   )
+ ( -0.344635   0.103504    -0.198975  -0.179273     0.261453   0.000000   )
+     freq (    6) =       3.944685 [THz] =     131.580519 [cm-1]
+ ( -0.406979  -0.340912    -0.315790  -0.072373    -0.493666  -0.320590   )
+ (  0.191848  -0.077037     0.110764   0.133432     0.440327   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.4000      0.4619      0.0000
  **************************************************************************
-     freq (    1) =       0.646397 [THz] =      21.561478 [cm-1]
- ( -0.040898  -0.015648    -0.008165  -0.030296    -0.570267  -0.414323   )
- ( -0.488869   0.191291    -0.282249  -0.331325    -0.187627   0.000000   )
-     freq (    2) =       1.115305 [THz] =      37.202571 [cm-1]
- (  0.134075   0.444331     0.458391  -0.267843     0.009835   0.007146   )
- (  0.008291   0.172341     0.004787  -0.298503     0.619425   0.000000   )
-     freq (    3) =       1.338491 [THz] =      44.647268 [cm-1]
- (  0.468078   0.117585     0.025906   0.404191    -0.073323  -0.053272   )
- ( -0.383657  -0.278047    -0.221505   0.481591     0.298871   0.000000   )
-     freq (    4) =       3.399312 [THz] =     113.388838 [cm-1]
- (  0.498478  -0.129431    -0.252068   0.668333    -0.082295  -0.059791   )
- (  0.230108   0.185847     0.132853  -0.321897     0.073868   0.000000   )
-     freq (    5) =       3.724153 [THz] =     124.224388 [cm-1]
- ( -0.260262  -0.384766    -0.365150   0.073623     0.495688   0.360138   )
- ( -0.334953   0.112886    -0.193385  -0.195523     0.263619   0.000000   )
-     freq (    6) =       3.922579 [THz] =     130.843162 [cm-1]
- ( -0.382486  -0.375336    -0.327839  -0.069413    -0.466450  -0.338896   )
- (  0.185834  -0.081541     0.107292   0.141232     0.442112   0.000000   )
+     freq (    1) =       0.655510 [THz] =      21.865448 [cm-1]
+ (  0.039899   0.008868     0.000940   0.035533     0.569911   0.414064   )
+ (  0.487864  -0.194525     0.281669   0.336927     0.179191   0.000000   )
+     freq (    2) =       1.114613 [THz] =      37.179497 [cm-1]
+ (  0.127372   0.442377     0.457723  -0.273379     0.019438   0.014123   )
+ (  0.021507   0.173527     0.012417  -0.300557     0.618217   0.000000   )
+     freq (    3) =       1.341188 [THz] =      44.737221 [cm-1]
+ ( -0.469962  -0.124728    -0.033334  -0.399588     0.073564   0.053447   )
+ (  0.385123   0.274832     0.222351  -0.476023    -0.307634   0.000000   )
+     freq (    4) =       3.399021 [THz] =     113.379132 [cm-1]
+ (  0.498553  -0.129694    -0.252373   0.668660    -0.081089  -0.058915   )
+ (  0.228962   0.186016     0.132191  -0.322189     0.073987   0.000000   )
+     freq (    5) =       3.720345 [THz] =     124.097351 [cm-1]
+ ( -0.261410  -0.384632    -0.364749   0.072236     0.495780   0.360204   )
+ ( -0.335353   0.112691    -0.193616  -0.195186     0.263008   0.000000   )
+     freq (    6) =       3.921487 [THz] =     130.806724 [cm-1]
+ ( -0.381633  -0.375698    -0.328425  -0.068138    -0.466699  -0.339077   )
+ (  0.185448  -0.081645     0.107068   0.141412     0.442043   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3917      0.4763      0.0000
  **************************************************************************
-     freq (    1) =       0.645426 [THz] =      21.529101 [cm-1]
- ( -0.034699  -0.019128    -0.009902  -0.023555    -0.548159  -0.443890   )
- ( -0.484185   0.198976    -0.279544  -0.344637    -0.171213   0.000000   )
-     freq (    2) =       1.124376 [THz] =      37.505145 [cm-1]
- (  0.137885   0.458222     0.471042  -0.218826     0.000690   0.000559   )
- ( -0.008070   0.143295    -0.004659  -0.248195     0.647327   0.000000   )
-     freq (    3) =       1.354723 [THz] =      45.188692 [cm-1]
- (  0.452349   0.114275    -0.023496   0.417502    -0.061775  -0.050024   )
- ( -0.393989  -0.290308    -0.227470   0.502829     0.238866   0.000000   )
-     freq (    4) =       3.410546 [THz] =     113.763574 [cm-1]
- (  0.522921  -0.079359    -0.266002   0.655493    -0.079395  -0.064293   )
- (  0.241970   0.177956     0.139701  -0.308229     0.068197   0.000000   )
-     freq (    5) =       3.729522 [THz] =     124.403470 [cm-1]
- ( -0.213343  -0.386905    -0.365041   0.075302     0.488770   0.395797   )
- ( -0.326673   0.121780    -0.188605  -0.210928     0.262115   0.000000   )
-     freq (    6) =       3.899489 [THz] =     130.072965 [cm-1]
- ( -0.353467  -0.411021    -0.345020  -0.063250    -0.435234  -0.352445   )
- (  0.178095  -0.084737     0.102823   0.146769     0.445450   0.000000   )
+     freq (    1) =       0.650618 [THz] =      21.702292 [cm-1]
+ (  0.034123   0.011467     0.001443   0.029167     0.547885   0.443668   )
+ (  0.482681  -0.202598     0.278676   0.350910     0.161265   0.000000   )
+     freq (    2) =       1.121776 [THz] =      37.418429 [cm-1]
+ (  0.130841   0.456289     0.471234  -0.225202     0.010871   0.008803   )
+ (  0.006648   0.144368     0.003838  -0.250052     0.646746   0.000000   )
+     freq (    3) =       1.357535 [THz] =      45.282505 [cm-1]
+ ( -0.454439  -0.122312     0.015124  -0.413294     0.062877   0.050917   )
+ (  0.396708   0.286968     0.229040  -0.497042    -0.248397   0.000000   )
+     freq (    4) =       3.410369 [THz] =     113.757662 [cm-1]
+ (  0.523455  -0.079046    -0.265828   0.655840    -0.078058  -0.063210   )
+ (  0.240834   0.178118     0.139045  -0.308509     0.068041   0.000000   )
+     freq (    5) =       3.726365 [THz] =     124.298144 [cm-1]
+ ( -0.214721  -0.387275    -0.364995   0.074048     0.488384   0.395485   )
+ ( -0.326762   0.121644    -0.188656  -0.210693     0.262161   0.000000   )
+     freq (    6) =       3.899412 [THz] =     130.070393 [cm-1]
+ ( -0.351827  -0.410972    -0.345517  -0.061438    -0.436037  -0.353095   )
+ (  0.178150  -0.084972     0.102855   0.147175     0.445154   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3833      0.4907      0.0000
  **************************************************************************
-     freq (    1) =       0.645157 [THz] =      21.520110 [cm-1]
- (  0.028470   0.021196     0.011340   0.017899     0.524445   0.472212   )
- (  0.478930  -0.206742     0.276510   0.358087     0.153181   0.000000   )
-     freq (    2) =       1.130439 [THz] =      37.707399 [cm-1]
- ( -0.133579  -0.470435    -0.479236   0.174987     0.005255   0.004732   )
- (  0.019386  -0.116900     0.011192   0.202477    -0.667343   0.000000   )
-     freq (    3) =       1.370766 [THz] =      45.723842 [cm-1]
- (  0.438762   0.116110    -0.067024   0.422813    -0.050106  -0.045115   )
- ( -0.404597  -0.297272    -0.233594   0.514890     0.185610   0.000000   )
-     freq (    4) =       3.420529 [THz] =     114.096575 [cm-1]
- (  0.542886  -0.026728    -0.278604   0.642095    -0.073482  -0.066164   )
- (  0.251559   0.170870     0.145238  -0.295955     0.060951   0.000000   )
-     freq (    5) =       3.735052 [THz] =     124.587909 [cm-1]
- ( -0.165918  -0.379396    -0.359923   0.074302     0.483248   0.435118   )
- ( -0.319873   0.130713    -0.184679  -0.226400     0.256594   0.000000   )
-     freq (    6) =       3.877865 [THz] =     129.351640 [cm-1]
- ( -0.319551  -0.447503    -0.367978  -0.054585    -0.399037  -0.359294   )
- (  0.168672  -0.086088     0.097383   0.149108     0.450932   0.000000   )
+     freq (    1) =       0.645872 [THz] =      21.543955 [cm-1]
+ ( -0.028424  -0.013127    -0.002096  -0.023478    -0.524266  -0.472051   )
+ ( -0.476984   0.210465    -0.275387  -0.364536    -0.142278   0.000000   )
+     freq (    2) =       1.126068 [THz] =      37.561595 [cm-1]
+ (  0.126221   0.468451     0.480318  -0.182052     0.004833   0.004352   )
+ ( -0.003775   0.117981    -0.002179  -0.204349     0.667109   0.000000   )
+     freq (    3) =       1.373341 [THz] =      45.809713 [cm-1]
+ (  0.440916   0.124936    -0.057872   0.419125    -0.051870  -0.046704   )
+ ( -0.408291  -0.293872    -0.235727   0.509001     0.195924   0.000000   )
+     freq (    4) =       3.420438 [THz] =     114.093527 [cm-1]
+ (  0.543709  -0.025869    -0.277992   0.642440    -0.072019  -0.064846   )
+ (  0.250413   0.171054     0.144576  -0.296275     0.060527   0.000000   )
+     freq (    5) =       3.732761 [THz] =     124.511503 [cm-1]
+ ( -0.167751  -0.380640    -0.360513   0.073064     0.482175   0.434151   )
+ ( -0.319564   0.130523    -0.184501  -0.226071     0.257640   0.000000   )
+     freq (    6) =       3.878901 [THz] =     129.386214 [cm-1]
+ ( -0.317132  -0.446643    -0.368095  -0.052408    -0.400718  -0.360808   )
+ (  0.169419  -0.086538     0.097814   0.149887     0.450237   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3750      0.5052      0.0000
  **************************************************************************
-     freq (    1) =       0.645407 [THz] =      21.528468 [cm-1]
- (  0.022356   0.021759     0.012219   0.013251     0.499219   0.499219   )
- (  0.473072  -0.214530     0.273129   0.371577     0.133320   0.000000   )
-     freq (    2) =       1.134279 [THz] =      37.835468 [cm-1]
- (  0.122118   0.480832     0.484712  -0.136598    -0.008487  -0.008487   )
- ( -0.025665   0.093348    -0.014818  -0.161684     0.681472   0.000000   )
-     freq (    3) =       1.385587 [THz] =      46.218213 [cm-1]
- (  0.427257   0.123335    -0.104262   0.422146    -0.038953  -0.038953   )
- ( -0.415872  -0.299979    -0.240104   0.519579     0.139922   0.000000   )
-     freq (    4) =       3.429144 [THz] =     114.383920 [cm-1]
- (  0.558084   0.028088    -0.289776   0.628204    -0.064711  -0.064711   )
- (  0.258832   0.164849     0.149437  -0.285527     0.052363   0.000000   )
-     freq (    5) =       3.740513 [THz] =     124.770074 [cm-1]
- ( -0.119161  -0.360015    -0.346911   0.070259     0.479537   0.479536   )
- ( -0.315325   0.139983    -0.182053  -0.242457     0.245032   0.000000   )
-     freq (    6) =       3.858243 [THz] =     128.697124 [cm-1]
- ( -0.280169  -0.484731    -0.397963  -0.043652    -0.356252  -0.356252   )
- (  0.156534  -0.084810     0.090375   0.146895     0.459335   0.000000   )
+     freq (    1) =       0.641395 [THz] =      21.394630 [cm-1]
+ ( -0.022866  -0.013822    -0.002758  -0.018424    -0.499127  -0.499127   )
+ ( -0.470794   0.218077    -0.271813  -0.377721    -0.122163   0.000000   )
+     freq (    2) =       1.128368 [THz] =      37.638316 [cm-1]
+ ( -0.114805  -0.478789    -0.486575   0.143864    -0.000853  -0.000853   )
+ (  0.010075  -0.094386     0.005817   0.163481    -0.681438   0.000000   )
+     freq (    3) =       1.387654 [THz] =      46.287148 [cm-1]
+ ( -0.429233  -0.132454     0.094873  -0.419163     0.041098   0.041098   )
+ (  0.420112   0.296711     0.242552  -0.513919    -0.150541   0.000000   )
+     freq (    4) =       3.429097 [THz] =     114.382371 [cm-1]
+ (  0.559001   0.029371    -0.288824   0.628521    -0.063185  -0.063185   )
+ (  0.257688   0.165075     0.148776  -0.285918     0.051733   0.000000   )
+     freq (    5) =       3.739277 [THz] =     124.728854 [cm-1]
+ ( -0.121692  -0.362785    -0.348650   0.068937     0.477552   0.477551   )
+ ( -0.314525   0.139603    -0.181591  -0.241798     0.247592   0.000000   )
+     freq (    6) =       3.860358 [THz] =     128.767686 [cm-1]
+ ( -0.277158  -0.482628    -0.397273  -0.041389    -0.359292  -0.359291   )
+ (  0.158307  -0.085640     0.091399   0.148333     0.458019   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3667      0.5196      0.0000
  **************************************************************************
-     freq (    1) =       0.645991 [THz] =      21.547946 [cm-1]
- (  0.016515   0.020734     0.012282   0.009497     0.472572   0.524845   )
- (  0.466579  -0.222258     0.269379   0.384962     0.111419   0.000000   )
-     freq (    2) =       1.136519 [THz] =      37.910209 [cm-1]
- (  0.104801   0.489275     0.488715  -0.103077    -0.009523  -0.010577   )
- ( -0.027357   0.072254    -0.015794  -0.125148     0.691431   0.000000   )
-     freq (    3) =       1.398418 [THz] =      46.646206 [cm-1]
- (  0.417294   0.135517    -0.135668   0.417325    -0.028721  -0.031898   )
- ( -0.427938  -0.299431    -0.247071   0.518629     0.101403   0.000000   )
-     freq (    4) =       3.436290 [THz] =     114.622303 [cm-1]
- (  0.568205   0.084703    -0.299364   0.613832    -0.053496  -0.059413   )
- (  0.263864   0.160088     0.152342  -0.277281     0.042702   0.000000   )
-     freq (    5) =       3.745630 [THz] =     124.940776 [cm-1]
- ( -0.074712  -0.325516    -0.321662   0.062850     0.477623   0.530453   )
- ( -0.313749   0.149928    -0.181143  -0.259682     0.224436   0.000000   )
-     freq (    6) =       3.841169 [THz] =     128.127622 [cm-1]
- ( -0.234730  -0.522347    -0.435997  -0.031028    -0.304582  -0.338272   )
- (  0.140000  -0.079742     0.080829   0.138116     0.471416   0.000000   )
+     freq (    1) =       0.637355 [THz] =      21.259880 [cm-1]
+ (  0.017511   0.013494     0.003273   0.013947     0.472544   0.524813   )
+ (  0.464141  -0.225377     0.267972   0.390364     0.100824   0.000000   )
+     freq (    2) =       1.129354 [THz] =      37.671203 [cm-1]
+ (  0.098041   0.487233     0.491090  -0.109908    -0.001503  -0.001669   )
+ ( -0.012866   0.073133    -0.007428  -0.126669     0.691465   0.000000   )
+     freq (    3) =       1.399836 [THz] =      46.693489 [cm-1]
+ (  0.418857   0.144212    -0.126774   0.415151    -0.030934  -0.034356   )
+ ( -0.432212  -0.296514    -0.249538   0.513576     0.111560   0.000000   )
+     freq (    4) =       3.436245 [THz] =     114.620798 [cm-1]
+ (  0.569032   0.086203    -0.298218   0.614097    -0.052031  -0.057786   )
+ (  0.262771   0.160351     0.151711  -0.277736     0.041977   0.000000   )
+     freq (    5) =       3.745605 [THz] =     124.939943 [cm-1]
+ ( -0.078047  -0.330775    -0.325374   0.061422     0.474616   0.527114   )
+ ( -0.312398   0.149238    -0.180363  -0.258488     0.229205   0.000000   )
+     freq (    6) =       3.844174 [THz] =     128.227844 [cm-1]
+ ( -0.231546  -0.518727    -0.434062  -0.029025    -0.309600  -0.343846   )
+ (  0.143205  -0.081215     0.082680   0.140669     0.469305   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3583      0.5340      0.0000
  **************************************************************************
-     freq (    1) =       0.646730 [THz] =      21.572596 [cm-1]
- ( -0.011136  -0.018054    -0.011289  -0.006488    -0.444592  -0.549026   )
- ( -0.459405   0.229819    -0.265238  -0.398058    -0.087279   0.000000   )
-     freq (    2) =       1.137643 [THz] =      37.947691 [cm-1]
- ( -0.082891  -0.495592    -0.491998   0.073528     0.008821   0.010893   )
- (  0.025049  -0.052998     0.014462   0.091795    -0.698413   0.000000   )
-     freq (    3) =       1.408747 [THz] =      46.990752 [cm-1]
- (  0.408142   0.151934    -0.162022   0.409739    -0.019637  -0.024250   )
- ( -0.440714  -0.296426    -0.254447   0.513424     0.069142   0.000000   )
-     freq (    4) =       3.441889 [THz] =     114.809069 [cm-1]
- (  0.572899   0.142666    -0.307165   0.598953    -0.040504  -0.050018   )
- (  0.266847   0.156692     0.154064  -0.271399     0.032275   0.000000   )
-     freq (    5) =       3.750061 [THz] =     125.088561 [cm-1]
- ( -0.035266  -0.271594    -0.277930   0.051770     0.476283   0.588159   )
- ( -0.315432   0.160676    -0.182115  -0.278298     0.190690   0.000000   )
-     freq (    6) =       3.827218 [THz] =     127.662240 [cm-1]
- ( -0.182715  -0.558855    -0.481853  -0.017883    -0.241263  -0.297935   )
- (  0.116664  -0.069276     0.067356   0.119990     0.487317   0.000000   )
+     freq (    1) =       0.633948 [THz] =      21.146240 [cm-1]
+ (  0.012429   0.012060     0.003462   0.009970     0.444598   0.549032   )
+ (  0.457050  -0.232301     0.263878   0.402357     0.078125   0.000000   )
+     freq (    2) =       1.129534 [THz] =      37.677214 [cm-1]
+ ( -0.077219  -0.493698    -0.494495   0.079295     0.002564   0.003166   )
+ (  0.012777  -0.053626     0.007377   0.092882    -0.698391   0.000000   )
+     freq (    3) =       1.409507 [THz] =      47.016087 [cm-1]
+ ( -0.409151  -0.159418     0.154394  -0.408355     0.021614   0.026691   )
+ (  0.444507   0.294060     0.256637  -0.509325    -0.077965   0.000000   )
+     freq (    4) =       3.441811 [THz] =     114.806465 [cm-1]
+ (  0.573507   0.144123    -0.306017   0.599148    -0.039256  -0.048477   )
+ (  0.265886   0.156959     0.153509  -0.271861     0.031589   0.000000   )
+     freq (    5) =       3.751359 [THz] =     125.131854 [cm-1]
+ ( -0.039094  -0.280224    -0.284548   0.050357     0.472601   0.583613   )
+ ( -0.313666   0.159690    -0.181095  -0.276591     0.198248   0.000000   )
+     freq (    6) =       3.830772 [THz] =     127.780805 [cm-1]
+ ( -0.179993  -0.554060    -0.478661  -0.016427    -0.248692  -0.307109   )
+ (  0.121589  -0.071662     0.070199   0.124121     0.484579   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3500      0.5485      0.0000
  **************************************************************************
-     freq (    1) =       0.647456 [THz] =      21.596813 [cm-1]
- ( -0.006430  -0.013682    -0.009019  -0.004044    -0.415359  -0.571692   )
- ( -0.451496   0.237083    -0.260671  -0.410639    -0.060729   0.000000   )
-     freq (    2) =       1.138035 [THz] =      37.960762 [cm-1]
- ( -0.057504  -0.499608    -0.494943   0.047027     0.006769   0.009317   )
- (  0.019338  -0.034921     0.011165   0.060485    -0.703133   0.000000   )
-     freq (    3) =       1.416266 [THz] =      47.241548 [cm-1]
- (  0.399063   0.171783    -0.184145   0.400362    -0.011808  -0.016253   )
- ( -0.454011  -0.291560    -0.262124   0.504995     0.042118   0.000000   )
-     freq (    4) =       3.445886 [THz] =     114.942374 [cm-1]
- (  0.571802   0.201406    -0.312980   0.583529    -0.026602  -0.036614   )
- (  0.268087   0.154661     0.154780  -0.267880     0.021428   0.000000   )
-     freq (    5) =       3.753393 [THz] =     125.199711 [cm-1]
- ( -0.005519  -0.194744    -0.208710   0.036886     0.471646   0.649163   )
- ( -0.319354   0.171565    -0.184380  -0.297159     0.139786   0.000000   )
-     freq (    6) =       3.816978 [THz] =     127.320669 [cm-1]
- ( -0.124208  -0.589813    -0.531693  -0.006333    -0.164832  -0.226871   )
- (  0.084180  -0.051792     0.048601   0.089705     0.505112   0.000000   )
+     freq (    1) =       0.631370 [THz] =      21.060226 [cm-1]
+ ( -0.007716  -0.009412    -0.003128  -0.006398    -0.415372  -0.571710   )
+ ( -0.449537   0.238781    -0.259541  -0.413580    -0.053894   0.000000   )
+     freq (    2) =       1.129297 [THz] =      37.669309 [cm-1]
+ ( -0.053401  -0.498097    -0.497117   0.051200     0.002559   0.003522   )
+ (  0.010339  -0.035274     0.005969   0.061096    -0.702967   0.000000   )
+     freq (    3) =       1.416473 [THz] =      47.248442 [cm-1]
+ (  0.399513   0.177311    -0.178495   0.399638    -0.013289  -0.018290   )
+ ( -0.456871  -0.289907    -0.263776   0.502132     0.048741   0.000000   )
+     freq (    4) =       3.445759 [THz] =     114.938163 [cm-1]
+ (  0.572147   0.202554    -0.312041   0.583654    -0.025719  -0.035399   )
+ (  0.267352   0.154873     0.154356  -0.268248     0.020911   0.000000   )
+     freq (    5) =       3.756025 [THz] =     125.287519 [cm-1]
+ ( -0.008821  -0.206004    -0.217990   0.035743     0.468502   0.644837   )
+ ( -0.317756   0.170610    -0.183457  -0.295505     0.149406   0.000000   )
+     freq (    6) =       3.820666 [THz] =     127.443711 [cm-1]
+ ( -0.122539  -0.585395    -0.528400  -0.005474    -0.173772  -0.239176   )
+ (  0.090274  -0.054937     0.052120   0.095154     0.502713   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3417      0.5629      0.0000
  **************************************************************************
-     freq (    1) =       0.648011 [THz] =      21.615314 [cm-1]
- ( -0.002635  -0.007634    -0.005295  -0.001957    -0.384946  -0.592765   )
- ( -0.442780   0.243897    -0.255639  -0.422442    -0.031649   0.000000   )
-     freq (    2) =       1.138033 [THz] =      37.960702 [cm-1]
- ( -0.029598  -0.501167    -0.497677   0.022749     0.003715   0.005721   )
- (  0.010798  -0.017423     0.006234   0.030177    -0.705932   0.000000   )
-     freq (    3) =       1.420815 [THz] =      47.393291 [cm-1]
- (  0.389407   0.194265    -0.202790   0.389854    -0.005267  -0.008110   )
- ( -0.467602  -0.285267    -0.269971   0.494096     0.019360   0.000000   )
-     freq (    4) =       3.448260 [THz] =     115.021573 [cm-1]
- (  0.564595   0.260198    -0.316660   0.567554    -0.012775  -0.019671   )
- (  0.267987   0.153884     0.154722  -0.266535     0.010540   0.000000   )
-     freq (    5) =       3.755282 [THz] =     125.262716 [cm-1]
- (  0.007823  -0.098610    -0.112211   0.018871     0.456667   0.703204   )
- ( -0.322367   0.180552    -0.186119  -0.312725     0.072593   0.000000   )
-     freq (    6) =       3.810914 [THz] =     127.118400 [cm-1]
- ( -0.061443  -0.606673    -0.575631   0.000519    -0.079852  -0.122960   )
- (  0.043141  -0.027403     0.024908   0.047463     0.519461   0.000000   )
+     freq (    1) =       0.629779 [THz] =      21.007162 [cm-1]
+ ( -0.003511  -0.005428    -0.002050  -0.003119    -0.384952  -0.592773   )
+ ( -0.441592   0.244740    -0.254954  -0.423902    -0.027924   0.000000   )
+     freq (    2) =       1.128958 [THz] =      37.658001 [cm-1]
+ ( -0.027436  -0.500362    -0.499092   0.024943     0.001655   0.002549   )
+ (  0.005971  -0.017548     0.003447   0.030395    -0.705607   0.000000   )
+     freq (    3) =       1.420658 [THz] =      47.388043 [cm-1]
+ (  0.389438   0.197215    -0.199711   0.389568    -0.006060  -0.009332   )
+ ( -0.469187  -0.284443    -0.270887   0.492666     0.022998   0.000000   )
+     freq (    4) =       3.448093 [THz] =     115.016001 [cm-1]
+ (  0.564731   0.260832    -0.316133   0.567630    -0.012340  -0.019002   )
+ (  0.267550   0.153979     0.154470  -0.266700     0.010275   0.000000   )
+     freq (    5) =       3.759006 [THz] =     125.386953 [cm-1]
+ (  0.006288  -0.107680    -0.120172   0.018229     0.455462   0.701348   )
+ ( -0.321719   0.180144    -0.185745  -0.312018     0.080283   0.000000   )
+     freq (    6) =       3.814439 [THz] =     127.235983 [cm-1]
+ ( -0.060821  -0.604668    -0.574167   0.000959    -0.086560  -0.133290   )
+ (  0.047903  -0.029994     0.027657   0.051951     0.518740   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3333      0.5774      0.0000
  **************************************************************************
-     freq (    1) =       0.648233 [THz] =      21.622726 [cm-1]
- ( -0.000000   0.000000     0.000000  -0.000000     0.353912   0.611867   )
- (  0.432971  -0.250436     0.250436   0.432971     0.000000   0.000000   )
-     freq (    2) =       1.137961 [THz] =      37.958290 [cm-1]
- (  0.000000   0.500160     0.500159   0.000000    -0.000000  -0.000000   )
- ( -0.000001  -0.000000    -0.000000   0.000000     0.706881   0.000000   )
-     freq (    3) =       1.422333 [THz] =      47.443933 [cm-1]
- ( -0.378734  -0.218471     0.218472  -0.378734    -0.000000  -0.000000   )
- (  0.481377   0.277681     0.277681  -0.481378     0.000001   0.000000   )
-     freq (    4) =       3.449038 [THz] =     115.047513 [cm-1]
- ( -0.551241  -0.317917     0.317917  -0.551241     0.000000   0.000000   )
- ( -0.267086  -0.154036    -0.154036   0.267086     0.000000   0.000000   )
-     freq (    5) =       3.755791 [THz] =     125.279709 [cm-1]
- (  0.000000  -0.000000    -0.000000   0.000000     0.426297   0.737289   )
- ( -0.320824   0.185499    -0.185499  -0.320824     0.000000   0.000000   )
-     freq (    6) =       3.809013 [THz] =     127.054993 [cm-1]
- (  0.000000  -0.601988    -0.601988   0.000000    -0.000000  -0.000000   )
- (  0.000000  -0.000000     0.000000   0.000000     0.524615   0.000000   )
+     freq (    1) =       0.629251 [THz] =      20.989569 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.425716  -0.564270   )
+ ( -0.399291   0.301246    -0.301246  -0.399290    -0.000000   0.000000   )
+     freq (    2) =       1.128789 [THz] =      37.652361 [cm-1]
+ (  0.000000   0.500442     0.500441   0.000000    -0.000000  -0.000000   )
+ ( -0.000001  -0.000000    -0.000000   0.000000     0.706482   0.000000   )
+     freq (    3) =       1.422050 [THz] =      47.434474 [cm-1]
+ (  0.387499   0.202198    -0.202198   0.387499     0.000000   0.000000   )
+ ( -0.492788  -0.257139    -0.257138   0.492789    -0.000001   0.000000   )
+     freq (    4) =       3.448855 [THz] =     115.041415 [cm-1]
+ (  0.547024   0.325249    -0.325249   0.547024    -0.000000  -0.000000   )
+ (  0.264897   0.157502     0.157502  -0.264897    -0.000000   0.000000   )
+     freq (    5) =       3.759957 [THz] =     125.418654 [cm-1]
+ ( -0.000000   0.000000     0.000000  -0.000000    -0.402345  -0.750628   )
+ (  0.326628  -0.175077     0.175077   0.326628    -0.000000   0.000000   )
+     freq (    6) =       3.812411 [THz] =     127.168334 [cm-1]
+ (  0.000000  -0.601801    -0.601801   0.000000    -0.000000  -0.000000   )
+ (  0.000000  -0.000000     0.000000   0.000000     0.525044   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3167      0.5485      0.0000
  **************************************************************************
-     freq (    1) =       0.646969 [THz] =      21.580577 [cm-1]
- (  0.000837  -0.019150    -0.015303   0.004458     0.287352  -0.645407   )
- ( -0.410899  -0.259886     0.237231  -0.450138    -0.070537   0.000000   )
-     freq (    2) =       1.138889 [THz] =      37.989246 [cm-1]
- (  0.061444   0.490319     0.503696  -0.043031     0.007955  -0.017868   )
- ( -0.025924  -0.036044     0.014967  -0.062429     0.702691   0.000000   )
-     freq (    3) =       1.416331 [THz] =      47.243732 [cm-1]
- ( -0.352437   0.270079    -0.244056  -0.355174     0.006888  -0.015472   )
- (  0.508156  -0.260564    -0.293399  -0.451283    -0.031490   0.000000   )
-     freq (    4) =       3.446139 [THz] =     114.950840 [cm-1]
- (  0.505573  -0.427927     0.315332   0.517408    -0.019257   0.043254   )
- (  0.264378  -0.156803    -0.152643  -0.271583     0.018620   0.000000   )
-     freq (    5) =       3.755464 [THz] =     125.268800 [cm-1]
- ( -0.064489  -0.136145    -0.203887  -0.028750    -0.331057   0.743565   )
- ( -0.306320  -0.183535     0.176854  -0.317892     0.112122   0.000000   )
-     freq (    6) =       3.814780 [THz] =     127.247353 [cm-1]
- ( -0.098647  -0.543165    -0.599269   0.021428     0.099290  -0.223008   )
- (  0.064785   0.044867    -0.037403   0.077712     0.512268   0.000000   )
+     freq (    1) =       0.631022 [THz] =      21.048621 [cm-1]
+ (  0.003924  -0.015342    -0.007868   0.006364     0.287396  -0.645507   )
+ ( -0.414506  -0.258545     0.239313  -0.447816    -0.062453   0.000000   )
+     freq (    2) =       1.129936 [THz] =      37.690596 [cm-1]
+ (  0.057181   0.493931     0.501040  -0.047394     0.004843  -0.010879   )
+ ( -0.015657  -0.035965     0.009039  -0.062293     0.702733   0.000000   )
+     freq (    3) =       1.416529 [THz] =      47.250335 [cm-1]
+ ( -0.353061   0.263502    -0.250535  -0.354425     0.008422  -0.018917   )
+ (  0.505231  -0.262283    -0.291706  -0.454268    -0.039979   0.000000   )
+     freq (    4) =       3.446013 [THz] =     114.946611 [cm-1]
+ (  0.505881  -0.427036     0.316514   0.517499    -0.018779   0.042179   )
+ (  0.264675  -0.156420    -0.152815  -0.270920     0.018335   0.000000   )
+     freq (    5) =       3.757955 [THz] =     125.351889 [cm-1]
+ ( -0.065929  -0.152687    -0.220026  -0.026755    -0.328099   0.736923   )
+ ( -0.304486  -0.182189     0.175795  -0.315560     0.126968   0.000000   )
+     freq (    6) =       3.818712 [THz] =     127.378526 [cm-1]
+ ( -0.096201  -0.539380    -0.592719   0.022787     0.108787  -0.244340   )
+ (  0.073584   0.050035    -0.042484   0.086662     0.509126   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.3000      0.5196      0.0000
  **************************************************************************
-     freq (    1) =       0.642028 [THz] =      21.415733 [cm-1]
- ( -0.005295  -0.040843    -0.035726   0.010980     0.217867  -0.670529   )
- ( -0.384064  -0.265117     0.221738  -0.459197    -0.148357   0.000000   )
-     freq (    2) =       1.143179 [THz] =      38.132354 [cm-1]
- (  0.121910   0.470662     0.503714  -0.085200     0.014001  -0.043090   )
- ( -0.052925  -0.074789     0.030556  -0.129538     0.688816   0.000000   )
-     freq (    3) =       1.398695 [THz] =      46.655428 [cm-1]
- ( -0.319047   0.320914    -0.264451  -0.331050     0.009361  -0.028813   )
- (  0.533812  -0.240597    -0.308205  -0.416710    -0.057417   0.000000   )
-     freq (    4) =       3.438204 [THz] =     114.686143 [cm-1]
- (  0.438333  -0.523889     0.306988   0.484438    -0.027516   0.084686   )
- (  0.263506  -0.160417    -0.152137  -0.277847     0.032258   0.000000   )
-     freq (    5) =       3.757603 [THz] =     125.340129 [cm-1]
- ( -0.150684  -0.183988    -0.352638  -0.036620    -0.229455   0.706187   )
- ( -0.287968  -0.177308     0.166259  -0.307106     0.173433   0.000000   )
-     freq (    6) =       3.828325 [THz] =     127.699169 [cm-1]
- ( -0.161413  -0.464988    -0.559575   0.056364     0.124813  -0.384133   )
- (  0.099087   0.071829    -0.057208   0.124412     0.494535   0.000000   )
+     freq (    1) =       0.634241 [THz] =      21.156016 [cm-1]
+ (  0.001741  -0.035786    -0.021657   0.013951     0.218027  -0.671021   )
+ ( -0.392321  -0.263188     0.226505  -0.455856    -0.133995   0.000000   )
+     freq (    2) =       1.134487 [THz] =      37.842423 [cm-1]
+ (  0.114664   0.478542     0.498110  -0.092930     0.009945  -0.030607   )
+ ( -0.034173  -0.074548     0.019729  -0.129120     0.690129   0.000000   )
+     freq (    3) =       1.400083 [THz] =      46.701727 [cm-1]
+ ( -0.321801   0.308748    -0.276867  -0.328578     0.011790  -0.036288   )
+ (  0.528591  -0.243393    -0.305188  -0.421558    -0.074460   0.000000   )
+     freq (    4) =       3.438172 [THz] =     114.685078 [cm-1]
+ (  0.438988  -0.522922     0.308634   0.484537    -0.027178   0.083646   )
+ (  0.263653  -0.159966    -0.152222  -0.277065     0.032196   0.000000   )
+     freq (    5) =       3.756623 [THz] =     125.307455 [cm-1]
+ ( -0.154144  -0.200279    -0.368925  -0.033156    -0.225436   0.693817   )
+ ( -0.285396  -0.174911     0.164774  -0.302954     0.189059   0.000000   )
+     freq (    6) =       3.833032 [THz] =     127.856198 [cm-1]
+ ( -0.156238  -0.459378    -0.547945   0.057875     0.132046  -0.406396   )
+ (  0.108183   0.077271    -0.062459   0.133837     0.488761   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2833      0.4907      0.0000
  **************************************************************************
-     freq (    1) =       0.631527 [THz] =      21.065478 [cm-1]
- ( -0.018274  -0.060652    -0.058314   0.020380     0.146003  -0.686895   )
- ( -0.352651  -0.265035     0.203603  -0.459055    -0.228557   0.000000   )
-     freq (    2) =       1.152168 [THz] =      38.432173 [cm-1]
- (  0.177480   0.443577     0.498016  -0.128462     0.015323  -0.072090   )
- ( -0.074153  -0.116052     0.042811  -0.201007     0.663764   0.000000   )
-     freq (    3) =       1.370229 [THz] =      45.705925 [cm-1]
- ( -0.279276   0.366436    -0.283751  -0.306144     0.008150  -0.038349   )
- (  0.558171  -0.217839    -0.322265  -0.377297    -0.082081   0.000000   )
-     freq (    4) =       3.426483 [THz] =     114.295159 [cm-1]
- (  0.354957  -0.601858     0.296704   0.454108    -0.025156   0.118350   )
- (  0.266324  -0.163338    -0.153763  -0.282908     0.039986   0.000000   )
-     freq (    5) =       3.763488 [THz] =     125.536457 [cm-1]
- ( -0.231698  -0.181369    -0.463363  -0.022212    -0.137845   0.648506   )
- ( -0.269487  -0.171771     0.155589  -0.297515     0.209309   0.000000   )
-     freq (    6) =       3.847102 [THz] =     128.325526 [cm-1]
- ( -0.196507  -0.388908    -0.503397   0.093420     0.107437  -0.505450   )
- (  0.118129   0.088761    -0.068202   0.153737     0.480476   0.000000   )
+     freq (    1) =       0.633899 [THz] =      21.144607 [cm-1]
+ ( -0.008433  -0.057886    -0.040952   0.023681     0.146214  -0.687883   )
+ ( -0.365026  -0.263147     0.210747  -0.455785    -0.212450   0.000000   )
+     freq (    2) =       1.143592 [THz] =      38.146137 [cm-1]
+ (  0.169402   0.455132     0.490257  -0.137774     0.012383  -0.058259   )
+ ( -0.051254  -0.116160     0.029591  -0.201195     0.666184   0.000000   )
+     freq (    3) =       1.372907 [THz] =      45.795239 [cm-1]
+ ( -0.284811   0.351072    -0.299998  -0.301408     0.010442  -0.049130   )
+ (  0.551979  -0.220720    -0.318689  -0.382290    -0.105619   0.000000   )
+     freq (    4) =       3.426500 [THz] =     114.295735 [cm-1]
+ (  0.355541  -0.601381     0.297882   0.454154    -0.025136   0.118258   )
+ (  0.265941  -0.163092    -0.153542  -0.282482     0.040370   0.000000   )
+     freq (    5) =       3.759529 [THz] =     125.404402 [cm-1]
+ ( -0.234852  -0.190585    -0.472842  -0.019292    -0.135608   0.637983   )
+ ( -0.268368  -0.169753     0.154943  -0.294021     0.218783   0.000000   )
+     freq (    6) =       3.851997 [THz] =     128.488795 [cm-1]
+ ( -0.191708  -0.385475    -0.493952   0.094035     0.110245  -0.518660   )
+ (  0.123717   0.092077    -0.071428   0.159482     0.475755   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2667      0.4619      0.0000
  **************************************************************************
-     freq (    1) =       0.613719 [THz] =      20.471467 [cm-1]
- ( -0.036080  -0.074092    -0.079370   0.032246     0.073012  -0.694663   )
- ( -0.317531  -0.259942     0.183326  -0.450232    -0.305398   0.000000   )
-     freq (    2) =       1.165161 [THz] =      38.865592 [cm-1]
- (  0.224913   0.414716     0.483447  -0.174975     0.010501  -0.099914   )
- ( -0.080207  -0.159041     0.046307  -0.275465     0.627090   0.000000   )
-     freq (    3) =       1.332176 [THz] =      44.436608 [cm-1]
- ( -0.236702   0.401394    -0.307649  -0.278442     0.004376  -0.041637   )
- (  0.581938  -0.190433    -0.335985  -0.329832    -0.111050   0.000000   )
-     freq (    4) =       3.412166 [THz] =     113.817608 [cm-1]
- (  0.261388  -0.660483     0.287578   0.427417    -0.014901   0.141778   )
- (  0.273382  -0.164562    -0.157838  -0.285029     0.041917   0.000000   )
-     freq (    5) =       3.772059 [THz] =     125.822336 [cm-1]
- ( -0.299023  -0.152071    -0.546886   0.012172    -0.060686   0.577381   )
- ( -0.250586  -0.167861     0.144676  -0.290743     0.233971   0.000000   )
-     freq (    6) =       3.870651 [THz] =     129.111032 [cm-1]
- ( -0.210457  -0.319809    -0.435991   0.126047     0.063076  -0.600123   )
- (  0.129467   0.100379    -0.074748   0.173861     0.469761   0.000000   )
+     freq (    1) =       0.623785 [THz] =      20.807219 [cm-1]
+ ( -0.026365  -0.075669    -0.063167   0.035449     0.073129  -0.695774   )
+ ( -0.331548  -0.258299     0.191419  -0.447387    -0.292308   0.000000   )
+     freq (    2) =       1.156979 [THz] =      38.592676 [cm-1]
+ (  0.217974   0.427519     0.474678  -0.183710     0.009393  -0.089373   )
+ ( -0.058301  -0.159998     0.033659  -0.277124     0.629000   0.000000   )
+     freq (    3) =       1.335588 [THz] =      44.550411 [cm-1]
+ ( -0.244378   0.386022    -0.324440  -0.271798     0.005637  -0.053637   )
+ (  0.576065  -0.192378    -0.332594  -0.333203    -0.136820   0.000000   )
+     freq (    4) =       3.412244 [THz] =     113.820218 [cm-1]
+ (  0.261604  -0.660426     0.287960   0.427437    -0.014983   0.142558   )
+ (  0.272607  -0.164574    -0.157390  -0.285049     0.042511   0.000000   )
+     freq (    5) =       3.767130 [THz] =     125.657923 [cm-1]
+ ( -0.300383  -0.154754    -0.549852   0.013327    -0.060203   0.572784   )
+ ( -0.251258  -0.166916     0.145064  -0.289107     0.236604   0.000000   )
+     freq (    6) =       3.874961 [THz] =     129.254783 [cm-1]
+ ( -0.208523  -0.319077    -0.432513   0.126107     0.063489  -0.604053   )
+ (  0.131442   0.101344    -0.075888   0.175532     0.467663   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2500      0.4330      0.0000
  **************************************************************************
-     freq (    1) =       0.587307 [THz] =      19.590454 [cm-1]
- (  0.055465   0.078368     0.096069  -0.045246     0.000000   0.694684   )
- (  0.280144   0.250983    -0.161741   0.434715     0.374580   0.000000   )
-     freq (    2) =       1.178897 [THz] =      39.323787 [cm-1]
- ( -0.259722  -0.398837    -0.449851   0.230268     0.000000   0.122537   )
- (  0.050857   0.204741    -0.029362   0.354620    -0.576148   0.000000   )
-     freq (    3) =       1.286602 [THz] =      42.916430 [cm-1]
- ( -0.201969   0.414535    -0.349824  -0.239331    -0.000000  -0.033677   )
- (  0.606288  -0.150981    -0.350042  -0.261504    -0.159012   0.000000   )
-     freq (    4) =       3.396347 [THz] =     113.289952 [cm-1]
- (  0.162561  -0.700346     0.281564   0.404345     0.000000   0.154905   )
- (  0.284372  -0.163545    -0.164182  -0.283269     0.038856   0.000000   )
-     freq (    5) =       3.781501 [THz] =     126.137293 [cm-1]
- ( -0.350129  -0.107934    -0.606440   0.062315    -0.000001   0.498766   )
- ( -0.231588  -0.165953     0.133708  -0.287438     0.252326   0.000000   )
-     freq (    6) =       3.898961 [THz] =     130.055337 [cm-1]
- ( -0.209060  -0.259776    -0.362102   0.149982     0.000000  -0.671131   )
- (  0.135335   0.108395    -0.078136   0.187745     0.461911   0.000000   )
+     freq (    1) =       0.598624 [THz] =      19.967939 [cm-1]
+ (  0.048786   0.083127     0.084500  -0.047994     0.000000   0.695381   )
+ (  0.292259   0.249642    -0.168735   0.432393     0.366796   0.000000   )
+     freq (    2) =       1.171917 [THz] =      39.090948 [cm-1]
+ ( -0.255249  -0.408546    -0.442103   0.235874     0.000000   0.117617   )
+ (  0.035396   0.205943    -0.020436   0.356703    -0.575928   0.000000   )
+     freq (    3) =       1.289814 [THz] =      43.023551 [cm-1]
+ ( -0.209152   0.402940    -0.362265  -0.232637    -0.000000  -0.044280   )
+ (  0.601194  -0.151899    -0.347101  -0.263094    -0.179929   0.000000   )
+     freq (    4) =       3.396631 [THz] =     113.299414 [cm-1]
+ (  0.162582  -0.700388     0.281601   0.404369     0.000000   0.155823   )
+ (  0.283664  -0.163631    -0.163774  -0.283418     0.039253   0.000000   )
+     freq (    5) =       3.778064 [THz] =     126.022646 [cm-1]
+ ( -0.349967  -0.107640    -0.606161   0.062145    -0.000001   0.499119   )
+ ( -0.232924  -0.165922     0.134479  -0.287384     0.251129   0.000000   )
+     freq (    6) =       3.902118 [THz] =     130.160636 [cm-1]
+ ( -0.209713  -0.260276    -0.363234   0.150271     0.000000  -0.670328   )
+ (  0.135382   0.108022    -0.078163   0.187099     0.461850   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2333      0.4041      0.0000
  **************************************************************************
-     freq (    1) =       0.551524 [THz] =      18.396868 [cm-1]
- (  0.073137   0.073151     0.107271  -0.057946     0.072297   0.687858   )
- (  0.242025   0.239449    -0.139733   0.414738     0.434298   0.000000   )
-     freq (    2) =       1.185558 [THz] =      39.545960 [cm-1]
- (  0.257647   0.452394     0.331149  -0.311630    -0.014285  -0.135909   )
- (  0.105322  -0.257207    -0.060808  -0.445497     0.473389   0.000000   )
-     freq (    3) =       1.239047 [THz] =      41.330146 [cm-1]
- ( -0.221058   0.343695    -0.459818  -0.136690     0.000701   0.006669   )
- (  0.615303  -0.057309    -0.355245  -0.099263    -0.291395   0.000000   )
-     freq (    4) =       3.380086 [THz] =     112.747522 [cm-1]
- (  0.062062  -0.722911     0.279481   0.384233     0.016691   0.158804   )
- (  0.298565  -0.160018    -0.172376  -0.277159     0.032061   0.000000   )
-     freq (    5) =       3.789726 [THz] =     126.411655 [cm-1]
- ( -0.384807  -0.055625    -0.643441   0.123094     0.044078   0.419382   )
- ( -0.213280  -0.166367     0.123137  -0.288155     0.265470   0.000000   )
-     freq (    6) =       3.931955 [THz] =     131.155891 [cm-1]
- ( -0.198056  -0.209388    -0.287776   0.163155    -0.075550  -0.718817   )
- (  0.136238   0.113333    -0.078657   0.196298     0.457127   0.000000   )
+     freq (    1) =       0.555650 [THz] =      18.534499 [cm-1]
+ (  0.070563   0.077610     0.101807  -0.059791     0.072306   0.687941   )
+ (  0.249155   0.238661    -0.143850   0.413373     0.431230   0.000000   )
+     freq (    2) =       1.181043 [THz] =      39.395363 [cm-1]
+ (  0.260067   0.448145     0.336299  -0.309865    -0.014331  -0.136353   )
+ (  0.097914  -0.256622    -0.056531  -0.444484     0.476882   0.000000   )
+     freq (    3) =       1.240795 [THz] =      41.388479 [cm-1]
+ ( -0.218759   0.348058    -0.456941  -0.139650    -0.000302  -0.002875   )
+ (  0.613518  -0.063655    -0.354215  -0.110254    -0.290885   0.000000   )
+     freq (    4) =       3.380747 [THz] =     112.769566 [cm-1]
+ (  0.062305  -0.722898     0.279891   0.384167     0.016734   0.159212   )
+ (  0.298312  -0.159926    -0.172230  -0.277000     0.032038   0.000000   )
+     freq (    5) =       3.789600 [THz] =     126.407440 [cm-1]
+ ( -0.384463  -0.055640    -0.642850   0.123020     0.044198   0.420519   )
+ ( -0.213778  -0.166560     0.123425  -0.288490     0.264593   0.000000   )
+     freq (    6) =       3.933842 [THz] =     131.218846 [cm-1]
+ ( -0.198860  -0.209785    -0.289054   0.163568    -0.075461  -0.717968   )
+ (  0.136208   0.113009    -0.078640   0.195737     0.457322   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2167      0.3753      0.0000
  **************************************************************************
-     freq (    1) =       0.506188 [THz] =      16.884602 [cm-1]
- (  0.086637   0.060238     0.113120  -0.069455     0.143404   0.674664   )
- (  0.204691   0.226223    -0.118178   0.391830     0.484703   0.000000   )
-     freq (    2) =       1.158144 [THz] =      38.631530 [cm-1]
- ( -0.147205  -0.558432     0.021995   0.335802     0.021459   0.100960   )
- ( -0.462872   0.235962     0.267237   0.408705    -0.184932   0.000000   )
-     freq (    3) =       1.213978 [THz] =      40.493932 [cm-1]
- (  0.324622  -0.056258     0.556274  -0.125596    -0.019751  -0.092920   )
- ( -0.425682  -0.148230     0.245767  -0.256738     0.477204   0.000000   )
-     freq (    4) =       3.364423 [THz] =     112.225077 [cm-1]
- ( -0.037607  -0.729805     0.281374   0.366161     0.032922   0.154886   )
- (  0.315071  -0.153915    -0.181906  -0.266591     0.023041   0.000000   )
-     freq (    5) =       3.794683 [THz] =     126.577008 [cm-1]
- ( -0.404157   0.000503    -0.659910   0.189576     0.073378   0.345221   )
- ( -0.196295  -0.169275     0.113331  -0.293192     0.273282   0.000000   )
-     freq (    6) =       3.969366 [THz] =     132.403813 [cm-1]
- ( -0.182326  -0.167739    -0.218817   0.165730    -0.158191  -0.744232   )
- (  0.132478   0.115365    -0.076487   0.199818     0.455775   0.000000   )
+     freq (    1) =       0.495145 [THz] =      16.516257 [cm-1]
+ (  0.087096   0.061106     0.113461  -0.070085     0.143319   0.674263   )
+ (  0.205396   0.226322    -0.118586   0.392001     0.484343   0.000000   )
+     freq (    2) =       1.157738 [THz] =      38.617997 [cm-1]
+ ( -0.153003  -0.556886     0.011805   0.337787     0.021975   0.103387   )
+ ( -0.454868   0.238707     0.262616   0.413461    -0.193011   0.000000   )
+     freq (    3) =       1.212587 [THz] =      40.447539 [cm-1]
+ (  0.322114  -0.066466     0.556976  -0.119544    -0.019371  -0.091134   )
+ ( -0.433989  -0.143737     0.250563  -0.248957     0.474197   0.000000   )
+     freq (    4) =       3.365471 [THz] =     112.260030 [cm-1]
+ ( -0.036867  -0.729808     0.282583   0.365815     0.032866   0.154621   )
+ (  0.315358  -0.153496    -0.182071  -0.265865     0.022659   0.000000   )
+     freq (    5) =       3.798342 [THz] =     126.699044 [cm-1]
+ ( -0.404603  -0.001130    -0.659871   0.190565     0.073080   0.343819   )
+ ( -0.195177  -0.169089     0.112686  -0.292870     0.275397   0.000000   )
+     freq (    6) =       3.970321 [THz] =     132.435637 [cm-1]
+ ( -0.181156  -0.167862    -0.216849   0.165239    -0.158396  -0.745198   )
+ (  0.133213   0.115961    -0.076911   0.200851     0.454773   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.2000      0.3464      0.0000
  **************************************************************************
-     freq (    1) =       0.451927 [THz] =      15.074675 [cm-1]
- ( -0.094718  -0.042730    -0.114166   0.079533    -0.212879  -0.655175   )
- ( -0.169767  -0.211693     0.098015  -0.366663    -0.526866   0.000000   )
-     freq (    2) =       1.100328 [THz] =      36.703008 [cm-1]
- ( -0.140568  -0.553036     0.162868   0.292749     0.022117   0.068073   )
- ( -0.561055   0.182708     0.323921   0.316477    -0.061583   0.000000   )
-     freq (    3) =       1.205408 [THz] =      40.208077 [cm-1]
- ( -0.348783  -0.011576    -0.519335   0.240854     0.035661   0.109752   )
- (  0.300931   0.227682    -0.173742   0.394355    -0.457251   0.000000   )
-     freq (    4) =       3.350327 [THz] =     111.754891 [cm-1]
- ( -0.134562  -0.722503     0.286977   0.349137     0.046975   0.144575   )
- (  0.332974  -0.145357    -0.192242  -0.251767     0.013303   0.000000   )
-     freq (    5) =       3.794774 [THz] =     126.580036 [cm-1]
- ( -0.410094   0.057313    -0.658765   0.257886     0.090957   0.279939   )
- ( -0.180719  -0.174576     0.104338  -0.302373     0.275627   0.000000   )
-     freq (    6) =       4.010767 [THz] =     133.784788 [cm-1]
- ( -0.164975  -0.133044    -0.159064   0.159445    -0.243598  -0.749717   )
- (  0.124664   0.114681    -0.071975   0.198632     0.457837   0.000000   )
+     freq (    1) =       0.420570 [THz] =      14.028698 [cm-1]
+ ( -0.096044  -0.038736    -0.118881   0.079008    -0.212665  -0.654514   )
+ ( -0.164556  -0.212816     0.095006  -0.368608    -0.527274   0.000000   )
+     freq (    2) =       1.100219 [THz] =      36.699358 [cm-1]
+ ( -0.138796  -0.553248     0.165690   0.291621     0.020229   0.062261   )
+ ( -0.565029   0.179109     0.326215   0.310243    -0.062176   0.000000   )
+     freq (    3) =       1.204483 [THz] =      40.177216 [cm-1]
+ ( -0.349692  -0.015572    -0.517997   0.242897     0.036707   0.112972   )
+ (  0.296850   0.229686    -0.171386   0.397826    -0.455553   0.000000   )
+     freq (    4) =       3.351502 [THz] =     111.794075 [cm-1]
+ ( -0.133368  -0.722666     0.288893   0.348384     0.046752   0.143888   )
+ (  0.333610  -0.144644    -0.192609  -0.250533     0.012788   0.000000   )
+     freq (    5) =       3.801272 [THz] =     126.796789 [cm-1]
+ ( -0.411348   0.054482    -0.658739   0.259747     0.089665   0.275961   )
+ ( -0.178303  -0.173901     0.102944  -0.301205     0.280836   0.000000   )
+     freq (    6) =       4.011304 [THz] =     133.802698 [cm-1]
+ ( -0.161726  -0.133402    -0.153910   0.157367    -0.244292  -0.751854   )
+ (  0.125944   0.116187    -0.072714   0.201241     0.455507   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1833      0.3175      0.0000
  **************************************************************************
-     freq (    1) =       0.390471 [THz] =      13.024719 [cm-1]
- ( -0.097386  -0.024121    -0.110772   0.088279    -0.280203  -0.629347   )
- ( -0.138929  -0.195975     0.080211  -0.339439    -0.562067   0.000000   )
-     freq (    2) =       1.034577 [THz] =      34.509759 [cm-1]
- ( -0.185332  -0.540396     0.213494   0.264588     0.022505   0.050551   )
- ( -0.589635   0.150692     0.340418   0.261041    -0.023894   0.000000   )
-     freq (    3) =       1.188841 [THz] =      39.655454 [cm-1]
- ( -0.354317   0.010660    -0.487473   0.301960     0.046600   0.104666   )
- (  0.248516   0.264804    -0.143480   0.458652    -0.411801   0.000000   )
-     freq (    4) =       3.338598 [THz] =     111.363643 [cm-1]
- ( -0.227165  -0.702354     0.296020   0.332102     0.057553   0.129266   )
- (  0.351416  -0.134608    -0.202889  -0.233151     0.004114   0.000000   )
-     freq (    5) =       3.789286 [THz] =     126.396975 [cm-1]
- ( -0.404884   0.112477    -0.643110   0.325469     0.099956   0.224507   )
- ( -0.166052  -0.181915     0.095870  -0.315085     0.272704   0.000000   )
-     freq (    6) =       4.055674 [THz] =     135.282711 [cm-1]
- ( -0.147245  -0.103545    -0.109928   0.146575    -0.328641  -0.738140   )
- (  0.113680   0.111588    -0.065633   0.193276     0.462748   0.000000   )
+     freq (    1) =       0.338845 [THz] =      11.302664 [cm-1]
+ ( -0.097619  -0.016185    -0.117896   0.086928    -0.279900  -0.628666   )
+ ( -0.129718  -0.197955     0.074893  -0.342869    -0.562144   0.000000   )
+     freq (    2) =       1.034050 [THz] =      34.492193 [cm-1]
+ ( -0.183652  -0.540777     0.216092   0.263219     0.017985   0.040397   )
+ ( -0.594294   0.145055     0.343109   0.251273    -0.028443   0.000000   )
+     freq (    3) =       1.188638 [THz] =      39.648680 [cm-1]
+ ( -0.355944   0.005801    -0.485500   0.304306     0.047933   0.107660   )
+ (  0.243124   0.266675    -0.140367   0.461893    -0.409631   0.000000   )
+     freq (    4) =       3.339432 [THz] =     111.391459 [cm-1]
+ ( -0.225826  -0.702725     0.298146   0.331025     0.057236   0.128554   )
+ (  0.352086  -0.133798    -0.203276  -0.231748     0.003679   0.000000   )
+     freq (    5) =       3.796666 [THz] =     126.643148 [cm-1]
+ ( -0.406421   0.109513    -0.642641   0.327366     0.097974   0.220053   )
+ ( -0.163288  -0.181023     0.094275  -0.313540     0.279327   0.000000   )
+     freq (    6) =       4.056168 [THz] =     135.299204 [cm-1]
+ ( -0.143337  -0.104417    -0.103903   0.143391    -0.329568  -0.740221   )
+ (  0.114930   0.113422    -0.066355   0.196453     0.459980   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1667      0.2887      0.0000
  **************************************************************************
-     freq (    1) =       0.324736 [THz] =      10.832023 [cm-1]
- ( -0.095663  -0.007478    -0.102983   0.095663    -0.344808  -0.597225   )
- ( -0.113592  -0.179167     0.065582  -0.310326    -0.591488   0.000000   )
-     freq (    2) =       0.963631 [THz] =      32.143278 [cm-1]
- ( -0.241030  -0.522542     0.244140   0.241090     0.022864   0.039610   )
- ( -0.603062   0.126546     0.348156   0.219292    -0.005894   0.000000   )
-     freq (    3) =       1.159673 [THz] =      38.682517 [cm-1]
- (  0.350905  -0.052163     0.457352  -0.350904    -0.053578  -0.092801   )
- ( -0.212460  -0.290357     0.122663  -0.502912     0.364615   0.000000   )
-     freq (    4) =       3.329778 [THz] =     111.069442 [cm-1]
- (  0.313879   0.670746    -0.308306  -0.313881    -0.063751  -0.110421   )
- ( -0.369632   0.122029     0.213407   0.211363     0.003648   0.000000   )
-     freq (    5) =       3.778702 [THz] =     126.043940 [cm-1]
- ( -0.390786   0.164311    -0.615551   0.390785     0.102796   0.178048   )
- ( -0.151463  -0.190808     0.087447  -0.330490     0.264924   0.000000   )
-     freq (    6) =       4.103652 [THz] =     136.883089 [cm-1]
- ( -0.129224  -0.078111    -0.071104   0.129224    -0.411126  -0.712092   )
- (  0.100487   0.106470    -0.058016   0.184411     0.469616   0.000000   )
+     freq (    1) =       0.261014 [THz] =       8.706480 [cm-1]
+ ( -0.093817   0.002169    -0.110499   0.093817    -0.344551  -0.596780   )
+ ( -0.102807  -0.181539     0.059355  -0.314435    -0.591102   0.000000   )
+     freq (    2) =       0.962695 [THz] =      32.112034 [cm-1]
+ ( -0.240346  -0.522894     0.245329   0.240373     0.016372   0.028360   )
+ ( -0.606804   0.121058     0.350329   0.209727    -0.013975   0.000000   )
+     freq (    3) =       1.159559 [THz] =      38.678728 [cm-1]
+ (  0.352694  -0.048444     0.455699  -0.352693    -0.054569  -0.094516   )
+ ( -0.208116  -0.291421     0.120156  -0.504754     0.363102   0.000000   )
+     freq (    4) =       3.329809 [THz] =     111.070458 [cm-1]
+ (  0.312804   0.671208    -0.310011  -0.312805    -0.063501  -0.109988   )
+ ( -0.370058   0.121392     0.213653   0.210259     0.003924   0.000000   )
+     freq (    5) =       3.784621 [THz] =     126.241379 [cm-1]
+ ( -0.392035   0.162138    -0.614821   0.392035     0.101050   0.175024   )
+ ( -0.149289  -0.190034     0.086192  -0.329149     0.270761   0.000000   )
+     freq (    6) =       4.104202 [THz] =     136.901457 [cm-1]
+ ( -0.126214  -0.079252    -0.066488   0.126215    -0.411893  -0.713420   )
+ (  0.101332   0.107966    -0.058504   0.187003     0.467436   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1500      0.2598      0.0000
  **************************************************************************
-     freq (    1) =       0.258628 [THz] =       8.626904 [cm-1]
- ( -0.091165   0.005068    -0.090729   0.101233    -0.406117  -0.558971   )
- ( -0.094611  -0.161475     0.054624  -0.279683    -0.616094   0.000000   )
-     freq (    2) =       0.887199 [THz] =      29.593785 [cm-1]
- ( -0.298604  -0.497941     0.267938   0.218066     0.024431   0.033623   )
- ( -0.610193   0.106466     0.352308   0.184330     0.007108   0.000000   )
-     freq (    3) =       1.116435 [THz] =      37.240260 [cm-1]
- (  0.339876  -0.098243     0.425392  -0.394912    -0.056685  -0.078020   )
- ( -0.181003  -0.309682     0.104502  -0.536384     0.318318   0.000000   )
-     freq (    4) =       3.324106 [THz] =     110.880247 [cm-1]
- (  0.393354   0.629227    -0.323545  -0.293216    -0.065127  -0.089640   )
- ( -0.386956   0.108022     0.223408   0.187101     0.009520   0.000000   )
-     freq (    5) =       3.764768 [THz] =     125.579130 [cm-1]
- ( -0.369839   0.211700    -0.577980   0.452838     0.100985   0.138994   )
- ( -0.136110  -0.200753     0.078583  -0.347714     0.252694   0.000000   )
-     freq (    6) =       4.154319 [THz] =     138.573160 [cm-1]
- ( -0.110703  -0.056331    -0.041553   0.109150    -0.489410  -0.673615   )
- (  0.085992   0.099705    -0.049648   0.172694     0.477523   0.000000   )
+     freq (    1) =       0.202946 [THz] =       6.769557 [cm-1]
+ ( -0.087452   0.013832    -0.096885   0.099089    -0.406097  -0.558944   )
+ ( -0.084589  -0.163469     0.048838  -0.283137    -0.615787   0.000000   )
+     freq (    2) =       0.885886 [THz] =      29.549970 [cm-1]
+ ( -0.298434  -0.498223     0.268144   0.218046     0.017387   0.023942   )
+ ( -0.612769   0.102066     0.353734   0.177076    -0.001894   0.000000   )
+     freq (    3) =       1.115827 [THz] =      37.219976 [cm-1]
+ (  0.341348  -0.095863     0.424152  -0.396003    -0.057155  -0.078667   )
+ ( -0.178239  -0.310177     0.102906  -0.537241     0.317675   0.000000   )
+     freq (    4) =       3.323142 [THz] =     110.848090 [cm-1]
+ (  0.392848   0.629542    -0.324364  -0.292590    -0.065085  -0.089582   )
+ ( -0.387006   0.107788     0.223437   0.186697     0.009718   0.000000   )
+     freq (    5) =       3.767210 [THz] =     125.660615 [cm-1]
+ ( -0.370406   0.210804    -0.577525   0.453263     0.100248   0.137980   )
+ ( -0.135094  -0.200325     0.077997  -0.346973     0.255803   0.000000   )
+     freq (    6) =       4.154810 [THz] =     138.589559 [cm-1]
+ ( -0.109480  -0.057200    -0.039457   0.107615    -0.489751  -0.674084   )
+ (  0.086366   0.100400    -0.049863   0.173899     0.476543   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1333      0.2309      0.0000
  **************************************************************************
-     freq (    1) =       0.196551 [THz] =       6.556233 [cm-1]
- ( -0.085693   0.012467    -0.074135   0.104100    -0.463513  -0.514784   )
- ( -0.082183  -0.143238     0.047448  -0.248097    -0.636590   0.000000   )
-     freq (    2) =       0.804687 [THz] =      26.841484 [cm-1]
- ( -0.354692  -0.466297     0.287907   0.194368     0.028519   0.031674   )
- ( -0.613754   0.088926     0.354354   0.154000     0.019764   0.000000   )
-     freq (    3) =       1.058089 [THz] =      35.294050 [cm-1]
- (  0.322008  -0.144157     0.390324  -0.435616    -0.056102  -0.062307   )
- ( -0.151545  -0.324327     0.087495  -0.561751     0.273883   0.000000   )
-     freq (    4) =       3.321515 [THz] =     110.793831 [cm-1]
- (  0.464632   0.579456    -0.341094  -0.268965    -0.061807  -0.068643   )
- ( -0.402807   0.093021     0.232560   0.161120     0.013358   0.000000   )
-     freq (    5) =       3.750194 [THz] =     125.092993 [cm-1]
- ( -0.343735   0.254083    -0.531726   0.510763     0.095355   0.105902   )
- ( -0.119437  -0.211247     0.068957  -0.365890     0.236323   0.000000   )
-     freq (    6) =       4.207215 [THz] =     140.337601 [cm-1]
- ( -0.091735  -0.038249    -0.020112   0.087880    -0.562137  -0.624317   )
- (  0.071007   0.091617    -0.040996   0.158685     0.485723   0.000000   )
+     freq (    1) =       0.179641 [THz] =       5.992173 [cm-1]
+ (  0.081540  -0.017985     0.077572  -0.101851     0.463849   0.515156   )
+ (  0.075096   0.143791    -0.043357   0.249053     0.637082   0.000000   )
+     freq (    2) =       0.803115 [THz] =      26.789022 [cm-1]
+ ( -0.354831  -0.466374     0.287908   0.194482     0.023035   0.025582   )
+ ( -0.615194   0.086475     0.355187   0.149742     0.012984   0.000000   )
+     freq (    3) =       1.056655 [THz] =      35.246219 [cm-1]
+ ( -0.322834   0.142780    -0.389319   0.435935     0.056535   0.062788   )
+ (  0.150277   0.324732    -0.086762   0.562453    -0.273365   0.000000   )
+     freq (    4) =       3.319834 [THz] =     110.737755 [cm-1]
+ (  0.464756   0.579404    -0.340949  -0.269130    -0.062004  -0.068863   )
+ ( -0.402526   0.093281     0.232398   0.161570     0.013651   0.000000   )
+     freq (    5) =       3.748172 [THz] =     125.025550 [cm-1]
+ ( -0.343482   0.254463    -0.531986   0.510646     0.095743   0.106334   )
+ ( -0.119679  -0.211275     0.069097  -0.365938     0.235333   0.000000   )
+     freq (    6) =       4.207461 [THz] =     140.345806 [cm-1]
+ ( -0.092420  -0.038323    -0.020504   0.088632    -0.561981  -0.624143   )
+ (  0.071039   0.091322    -0.041014   0.158175     0.486054   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1167      0.2021      0.0000
  **************************************************************************
-     freq (    1) =       0.142595 [THz] =       4.756469 [cm-1]
- (  0.080903  -0.014665     0.053784  -0.103142     0.516289   0.464868   )
- (  0.075903   0.124908    -0.043823   0.216349     0.653423   0.000000   )
-     freq (    2) =       0.715896 [THz] =      23.879720 [cm-1]
- ( -0.407790  -0.427478     0.304696   0.169884     0.036005   0.032419   )
- ( -0.614926   0.073519     0.355029   0.127324     0.033562   0.000000   )
-     freq (    3) =       0.983498 [THz] =      32.805950 [cm-1]
- ( -0.297870   0.187926    -0.351832   0.473248     0.052096   0.046907   )
- (  0.123961   0.335010    -0.071568   0.580255    -0.232115   0.000000   )
-     freq (    4) =       3.321680 [THz] =     110.799319 [cm-1]
- (  0.527317   0.522966    -0.359759  -0.240504    -0.054544  -0.049112   )
- ( -0.416688   0.077544     0.240575   0.134312     0.015180   0.000000   )
-     freq (    5) =       3.737953 [THz] =     124.684692 [cm-1]
- ( -0.313634   0.291440    -0.477904   0.563609     0.086451   0.077841   )
- ( -0.101423  -0.221764     0.058557  -0.384107     0.216064   0.000000   )
-     freq (    6) =       4.261585 [THz] =     142.151172 [cm-1]
- ( -0.072811  -0.024003    -0.005684   0.066859    -0.628153  -0.565592   )
- (  0.056260   0.082453    -0.032481   0.142813     0.493695   0.000000   )
+     freq (    1) =       0.185905 [THz] =       6.201121 [cm-1]
+ (  0.078930  -0.015224     0.053525  -0.101267     0.516831   0.465357   )
+ (  0.073960   0.122789    -0.042701   0.212678     0.655091   0.000000   )
+     freq (    2) =       0.714336 [THz] =      23.827668 [cm-1]
+ ( -0.407597  -0.427542     0.304858   0.169617     0.034782   0.031318   )
+ ( -0.615373   0.072831     0.355287   0.126132     0.032366   0.000000   )
+     freq (    3) =       0.981210 [THz] =      32.729654 [cm-1]
+ ( -0.298011   0.187007    -0.350841   0.472768     0.053718   0.048368   )
+ (  0.123738   0.335779    -0.071440   0.581587    -0.230189   0.000000   )
+     freq (    4) =       3.320057 [THz] =     110.745169 [cm-1]
+ (  0.527863   0.522508    -0.358984  -0.241451    -0.054894  -0.049427   )
+ ( -0.416251   0.078189     0.240322   0.135429     0.015718   0.000000   )
+     freq (    5) =       3.731984 [THz] =     124.485573 [cm-1]
+ ( -0.312726   0.292694    -0.478929   0.563442     0.087405   0.078700   )
+ ( -0.102588  -0.222258     0.059229  -0.384962     0.210317   0.000000   )
+     freq (    6) =       4.261458 [THz] =     142.146927 [cm-1]
+ ( -0.074978  -0.022975    -0.007855   0.070066    -0.627590  -0.565084   )
+ (  0.056129   0.081218    -0.032406   0.140673     0.495081   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.1000      0.1732      0.0000
  **************************************************************************
-     freq (    1) =       0.099301 [THz] =       3.312339 [cm-1]
- (  0.078006  -0.012435     0.030858  -0.097280     0.563625   0.409497   )
- (  0.074833   0.107029    -0.043205   0.185381     0.666855   0.000000   )
-     freq (    2) =       0.621258 [THz] =      20.722921 [cm-1]
- ( -0.456682  -0.381555     0.318313   0.145074     0.046968   0.034124   )
- ( -0.614432   0.059983     0.354743   0.103883     0.048556   0.000000   )
-     freq (    3) =       0.891477 [THz] =      29.736460 [cm-1]
- ( -0.267853   0.228464    -0.309964   0.507578     0.044870   0.032600   )
- (  0.098782   0.342299    -0.057031   0.592880    -0.193867   0.000000   )
-     freq (    4) =       3.324092 [THz] =     110.879775 [cm-1]
- (  0.581555   0.460882    -0.377884  -0.208114    -0.044618  -0.032417   )
- ( -0.428234   0.062235     0.247241   0.107796     0.015072   0.000000   )
-     freq (    5) =       3.730254 [THz] =     124.427884 [cm-1]
- ( -0.280000   0.324176    -0.417754   0.610329     0.074916   0.054429   )
- ( -0.082696  -0.231760     0.047744  -0.401420     0.192213   0.000000   )
-     freq (    6) =       4.316154 [THz] =     143.971411 [cm-1]
- ( -0.054749  -0.013546     0.002803   0.047470    -0.686517  -0.498783   )
- (  0.042395   0.072392    -0.024477   0.125387     0.501108   0.000000   )
+     freq (    1) =       0.198176 [THz] =       6.610437 [cm-1]
+ (  0.081808  -0.007472     0.026246  -0.096819     0.563792   0.409619   )
+ (  0.080371   0.101111    -0.046403   0.175130     0.669352   0.000000   )
+     freq (    2) =       0.620079 [THz] =      20.683606 [cm-1]
+ ( -0.455600  -0.381682     0.318690   0.143769     0.053181   0.038638   )
+ ( -0.613803   0.060597     0.354380   0.104947     0.056289   0.000000   )
+     freq (    3) =       0.888565 [THz] =      29.639338 [cm-1]
+ ( -0.267588   0.227486    -0.308832   0.506373     0.049537   0.035991   )
+ (  0.098971   0.343697    -0.057141   0.595301    -0.188509   0.000000   )
+     freq (    4) =       3.323636 [THz] =     110.864550 [cm-1]
+ (  0.582191   0.460200    -0.376994  -0.209450    -0.044993  -0.032690   )
+ ( -0.427828   0.063011     0.247006   0.109140     0.015869   0.000000   )
+     freq (    5) =       3.722355 [THz] =     124.164395 [cm-1]
+ ( -0.278843   0.325723    -0.419197   0.610502     0.075541   0.054883   )
+ ( -0.084197  -0.232622     0.048611  -0.402914     0.181902   0.000000   )
+     freq (    6) =       4.315659 [THz] =     143.954895 [cm-1]
+ ( -0.057705  -0.011392    -0.000214   0.052728    -0.685725  -0.498209   )
+ (  0.042242   0.070432    -0.024389   0.121992     0.503097   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0833      0.1443      0.0000
  **************************************************************************
-     freq (    1) =       0.065903 [THz] =       2.198304 [cm-1]
- (  0.077432  -0.007124     0.007123  -0.085656     0.604691   0.349118   )
- (  0.077485   0.090231    -0.044736   0.156286     0.677096   0.000000   )
-     freq (    2) =       0.521790 [THz] =      17.405029 [cm-1]
- ( -0.500244  -0.328805     0.328809   0.120564     0.060480   0.034918   )
- ( -0.612841   0.048150     0.353824   0.083389     0.063856   0.000000   )
-     freq (    3) =       0.781186 [THz] =      26.057576 [cm-1]
- ( -0.232297   0.264875    -0.264874   0.538150     0.034411   0.019867   )
- (  0.076524   0.346810    -0.044179   0.600693    -0.160060   0.000000   )
-     freq (    4) =       3.328135 [THz] =     111.014626 [cm-1]
- (  0.627760   0.393809    -0.393808  -0.173029    -0.033549  -0.019370   )
- ( -0.437304   0.047835     0.252478   0.082853     0.013241   0.000000   )
-     freq (    5) =       3.727423 [THz] =     124.333448 [cm-1]
- ( -0.242653   0.352779    -0.352779   0.650007     0.061734   0.035642   )
- ( -0.064375  -0.240735     0.037167  -0.416966     0.165176   0.000000   )
-     freq (    6) =       4.369025 [THz] =     145.734973 [cm-1]
- ( -0.038460  -0.006505     0.006505   0.030949    -0.736535  -0.425238   )
- (  0.029960   0.061553    -0.017298   0.106613     0.507755   0.000000   )
+     freq (    1) =       0.198948 [THz] =       6.636194 [cm-1]
+ (  0.090893   0.002192    -0.002193  -0.088360     0.603464   0.348410   )
+ (  0.092672   0.079765    -0.053504   0.138157     0.679311   0.000000   )
+     freq (    2) =       0.521292 [THz] =      17.388432 [cm-1]
+ ( -0.497601  -0.329056     0.329059   0.117634     0.077261   0.044607   )
+ ( -0.610770   0.049269     0.352628   0.085330     0.083332   0.000000   )
+     freq (    3) =       0.778012 [THz] =      25.951702 [cm-1]
+ ( -0.232096   0.263546    -0.263546   0.536414     0.044355   0.025608   )
+ (  0.076514   0.348864    -0.044175   0.604251    -0.149081   0.000000   )
+     freq (    4) =       3.329999 [THz] =     111.076817 [cm-1]
+ (  0.628237   0.393168    -0.393167  -0.174247    -0.033873  -0.019556   )
+ ( -0.437030   0.048486     0.252319   0.083981     0.014140   0.000000   )
+     freq (    5) =       3.720497 [THz] =     124.102406 [cm-1]
+ ( -0.241665   0.354145    -0.354145   0.650596     0.061272   0.035375   )
+ ( -0.065673  -0.241764     0.037917  -0.418748     0.151425   0.000000   )
+     freq (    6) =       4.368303 [THz] =     145.710904 [cm-1]
+ ( -0.041478  -0.003485     0.003485   0.037454    -0.735715  -0.424765   )
+ (  0.029855   0.059184    -0.017237   0.102510     0.509854   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0667      0.1155      0.0000
  **************************************************************************
-     freq (    1) =       0.036223 [THz] =       1.208268 [cm-1]
- (  0.078441  -0.000200    -0.015147  -0.067581     0.638817   0.284419   )
- (  0.081718   0.075248    -0.047179   0.130335     0.684482   0.000000   )
-     freq (    2) =       0.418865 [THz] =      13.971835 [cm-1]
- ( -0.537465  -0.269797     0.336483   0.096970     0.074413   0.033131   )
- ( -0.610726   0.037859     0.352603   0.065565     0.077687   0.000000   )
-     freq (    3) =       0.652643 [THz] =      21.769816 [cm-1]
- ( -0.191633   0.296227    -0.216769   0.564350     0.020285   0.009031   )
- (  0.057415   0.349214    -0.033146   0.604858    -0.131736   0.000000   )
-     freq (    4) =       3.333114 [THz] =     111.180700 [cm-1]
- (  0.666209   0.322036    -0.406450  -0.136932    -0.022757  -0.010132   )
- ( -0.444032   0.034989     0.256362   0.060602     0.010144   0.000000   )
-     freq (    5) =       3.726977 [THz] =     124.318557 [cm-1]
- ( -0.201199   0.377394    -0.284552   0.682131     0.048192   0.021456   )
- ( -0.047613  -0.248327     0.027489  -0.430116     0.135456   0.000000   )
-     freq (    6) =       4.417741 [THz] =     147.359994 [cm-1]
- ( -0.024703  -0.002217     0.006727   0.018204    -0.777764  -0.346283   )
- (  0.019383   0.050015    -0.011191   0.086628     0.513490   0.000000   )
+     freq (    1) =       0.182134 [THz] =       6.075321 [cm-1]
+ ( -0.104566  -0.010148     0.029130   0.076029    -0.635069  -0.282751   )
+ ( -0.107861  -0.059880     0.062274  -0.103716    -0.684995   0.000000   )
+     freq (    2) =       0.419098 [THz] =      13.979591 [cm-1]
+ ( -0.532578  -0.270380     0.336027   0.091993     0.103958   0.046285   )
+ ( -0.606713   0.038530     0.350286   0.066731     0.110409   0.000000   )
+     freq (    3) =       0.649553 [THz] =      21.666746 [cm-1]
+ (  0.191982  -0.294538     0.215254  -0.562368    -0.038054  -0.016943   )
+ ( -0.056763  -0.351796     0.032772  -0.609330     0.112801   0.000000   )
+     freq (    4) =       3.338183 [THz] =     111.349809 [cm-1]
+ (  0.666467   0.321602    -0.406126  -0.137743    -0.023013  -0.010246   )
+ ( -0.443891   0.035391     0.256280   0.061300     0.010925   0.000000   )
+     freq (    5) =       3.723790 [THz] =     124.212271 [cm-1]
+ ( -0.200583   0.378368    -0.285508   0.682917     0.046398   0.020658   )
+ ( -0.048450  -0.249277     0.027972  -0.431760     0.120200   0.000000   )
+     freq (    6) =       4.417012 [THz] =     147.335646 [cm-1]
+ ( -0.027204   0.001190     0.004291   0.024950    -0.777076  -0.345977   )
+ (  0.019336   0.047596    -0.011163   0.082439     0.515277   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0500      0.0866      0.0000
  **************************************************************************
-     freq (    1) =      -0.024782 [THz] =      -0.826630 [cm-1]
- (  0.078715   0.007538    -0.033203  -0.042030     0.665671   0.216290   )
- (  0.084463   0.063113    -0.048764   0.109316     0.689589   0.000000   )
-     freq (    2) =       0.313909 [THz] =      10.470863 [cm-1]
- ( -0.567611  -0.205368     0.341924   0.074820     0.085133   0.027662   )
- ( -0.608797   0.028961     0.351489   0.050154     0.087099   0.000000   )
-     freq (    3) =       0.507127 [THz] =      16.915926 [cm-1]
- ( -0.146475   0.321537    -0.165964   0.585427     0.001120   0.000363   )
- (  0.041348   0.350143    -0.023869   0.606467    -0.110488   0.000000   )
-     freq (    4) =       3.338254 [THz] =     111.352181 [cm-1]
- (  0.696809   0.245928    -0.415553  -0.101207    -0.013347  -0.004337   )
- ( -0.448750   0.024021     0.259086   0.041603     0.006506   0.000000   )
-     freq (    5) =       3.722775 [THz] =     124.178420 [cm-1]
- ( -0.155582   0.397658    -0.214382   0.706665     0.035513   0.011539   )
- ( -0.033098  -0.254332     0.019109  -0.440516     0.103601   0.000000   )
-     freq (    6) =       4.459548 [THz] =     148.754522 [cm-1]
- ( -0.013924   0.000108     0.004895   0.009614    -0.809963  -0.263173   )
- (  0.010960   0.037857    -0.006328   0.065570     0.518167   0.000000   )
+     freq (    1) =       0.148636 [THz] =       4.957952 [cm-1]
+ ( -0.118440  -0.013355     0.051327   0.060200    -0.658894  -0.214087   )
+ ( -0.121360  -0.042287     0.070067  -0.073245    -0.687583   0.000000   )
+     freq (    2) =       0.314610 [THz] =      10.494273 [cm-1]
+ ( -0.560178  -0.206884     0.340300   0.067488     0.127809   0.041528   )
+ ( -0.602614   0.028243     0.347919   0.048915     0.132664   0.000000   )
+     freq (    3) =       0.504340 [THz] =      16.822964 [cm-1]
+ (  0.147784  -0.319719     0.164267  -0.583568    -0.030325  -0.009853   )
+ ( -0.039779  -0.353142     0.022966  -0.611660     0.080256   0.000000   )
+     freq (    4) =       3.346886 [THz] =     111.640105 [cm-1]
+ (  0.696912   0.245707    -0.415438  -0.101615    -0.013533  -0.004397   )
+ ( -0.448693   0.024198     0.259053   0.041913     0.007026   0.000000   )
+     freq (    5) =       3.725017 [THz] =     124.253203 [cm-1]
+ ( -0.155300   0.398238    -0.214876   0.707350     0.032754   0.010642   )
+ ( -0.033501  -0.255015     0.019342  -0.441699     0.089221   0.000000   )
+     freq (    6) =       4.459011 [THz] =     148.736593 [cm-1]
+ ( -0.015592   0.003311     0.003317   0.015586    -0.809496  -0.263021   )
+ (  0.010952   0.035736    -0.006323   0.061896     0.519384   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0333      0.0577      0.0000
  **************************************************************************
-     freq (    1) =      -0.041481 [THz] =      -1.383643 [cm-1]
- (  0.073439   0.017686    -0.043375  -0.005623     0.685178   0.145639   )
- (  0.080768   0.056173    -0.046631   0.097296     0.693096   0.000000   )
-     freq (    2) =       0.208166 [THz] =       6.943657 [cm-1]
- ( -0.590411  -0.136471     0.346029   0.054532     0.086444   0.018374   )
- ( -0.608013   0.021376     0.351036   0.037014     0.086817   0.000000   )
-     freq (    3) =       0.347390 [THz] =      11.587696 [cm-1]
- ( -0.097578   0.339739    -0.112962   0.600359    -0.027540  -0.005854   )
- (  0.027962   0.349967    -0.016140   0.606162    -0.100602   0.000000   )
-     freq (    4) =       3.342735 [THz] =     111.501649 [cm-1]
- (  0.719165   0.166176    -0.421464  -0.066519    -0.006103  -0.001297   )
- ( -0.451830   0.014843     0.260864   0.025705     0.003161   0.000000   )
-     freq (    5) =       3.702710 [THz] =     123.509113 [cm-1]
- ( -0.106321   0.412892    -0.143148   0.723866     0.024307   0.005167   )
- ( -0.020852  -0.258661     0.012039  -0.448014     0.070177   0.000000   )
-     freq (    6) =       4.491752 [THz] =     149.828731 [cm-1]
- ( -0.006254   0.001163     0.002440   0.004836    -0.833014  -0.177063   )
- (  0.004873   0.025210    -0.002813   0.043665     0.521625   0.000000   )
+     freq (    1) =       0.102521 [THz] =       3.419741 [cm-1]
+ ( -0.125056  -0.010549     0.064671   0.041515    -0.676637  -0.143824   )
+ ( -0.126526  -0.027166     0.073050  -0.047054    -0.689582   0.000000   )
+     freq (    2) =       0.208883 [THz] =       6.967583 [cm-1]
+ ( -0.581155  -0.140034     0.343282   0.044376     0.140486   0.029861   )
+ ( -0.600270   0.018381     0.346565   0.031835     0.142923   0.000000   )
+     freq (    3) =       0.344921 [THz] =      11.505319 [cm-1]
+ (  0.100281  -0.338327     0.111013  -0.599324    -0.021051  -0.004474   )
+ ( -0.025214  -0.353559     0.014558  -0.612383     0.051358   0.000000   )
+     freq (    4) =       3.354613 [THz] =     111.897847 [cm-1]
+ (  0.719194   0.166094    -0.421438  -0.066675    -0.006208  -0.001320   )
+ ( -0.451812   0.014887     0.260854   0.025786     0.003410   0.000000   )
+     freq (    5) =       3.710535 [THz] =     123.770119 [cm-1]
+ ( -0.106232   0.413165    -0.143319   0.724269     0.021378   0.004544   )
+ ( -0.020983  -0.259017     0.012115  -0.448630     0.058995   0.000000   )
+     freq (    6) =       4.491505 [THz] =     149.820471 [cm-1]
+ ( -0.007069   0.003587     0.001691   0.009175    -0.832779  -0.177013   )
+ (  0.004878   0.023677    -0.002817   0.041011     0.522227   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0167      0.0289      0.0000
  **************************************************************************
-     freq (    1) =      -0.040878 [THz] =      -1.363530 [cm-1]
- (  0.050900   0.042224    -0.038239   0.059850     0.694992   0.073047   )
- (  0.058996   0.065080    -0.034061   0.112724     0.693289   0.000000   )
-     freq (    2) =       0.102732 [THz] =       3.426769 [cm-1]
- ( -0.606098  -0.064224     0.350057   0.035871     0.063952   0.006722   )
- ( -0.609699   0.014920     0.352009   0.025822     0.063457   0.000000   )
-     freq (    3) =       0.177815 [THz] =       5.931275 [cm-1]
- ( -0.045785   0.348439    -0.058370   0.605715    -0.087242  -0.009170   )
- (  0.016665   0.347483    -0.009618   0.601859    -0.123098   0.000000   )
-     freq (    4) =       3.345793 [THz] =     111.603645 [cm-1]
- (  0.732815   0.083795    -0.424719  -0.032892    -0.001550  -0.000163   )
- ( -0.453562   0.007040     0.261864   0.012184     0.000834   0.000000   )
-     freq (    5) =       3.636044 [THz] =     121.285359 [cm-1]
- ( -0.054310   0.422424    -0.071428   0.734040     0.013928   0.001464   )
- ( -0.010308  -0.261283     0.005951  -0.452556     0.035747   0.000000   )
-     freq (    6) =       4.512103 [THz] =     150.507541 [cm-1]
- ( -0.001619   0.001300     0.000582   0.002607    -0.846865  -0.089009   )
- (  0.001212   0.012348    -0.000700   0.021388     0.523712   0.000000   )
+     freq (    1) =       0.048881 [THz] =       1.630507 [cm-1]
+ (  0.109793   0.003182    -0.061383  -0.020927     0.691738   0.072705   )
+ (  0.110006   0.013884    -0.063512   0.024049     0.695008   0.000000   )
+     freq (    2) =       0.103043 [THz] =       3.437155 [cm-1]
+ ( -0.597849  -0.070994     0.347126   0.022354     0.125707   0.013212   )
+ ( -0.602689   0.008898     0.347962   0.015410     0.126236   0.000000   )
+     freq (    3) =       0.175179 [THz] =       5.843328 [cm-1]
+ (  0.050518  -0.349732     0.056071  -0.609058    -0.010559  -0.001110   )
+ ( -0.012359  -0.353584     0.007136  -0.612426     0.025234   0.000000   )
+     freq (    4) =       3.359941 [THz] =     112.075575 [cm-1]
+ (  0.732819   0.083782    -0.424716  -0.032935    -0.001581  -0.000166   )
+ ( -0.453559   0.007034     0.261862   0.012185     0.000897   0.000000   )
+     freq (    5) =       3.648222 [THz] =     121.691592 [cm-1]
+ ( -0.054293   0.422501    -0.071456   0.734166     0.011792   0.001239   )
+ ( -0.010325  -0.261382     0.005961  -0.452727     0.029576   0.000000   )
+     freq (    6) =       4.512100 [THz] =     150.507445 [cm-1]
+ ( -0.001827   0.002534     0.000400   0.004764    -0.846802  -0.089002   )
+ (  0.001216   0.011589    -0.000702   0.020073     0.523864   0.000000   )
  **************************************************************************
      diagonalizing the dynamical matrix ...
 
  q =       0.0000      0.0000      0.0000
  **************************************************************************
-     freq (    1) =      -0.000000 [THz] =      -0.000004 [cm-1]
- ( -0.003926   0.000000    -0.706596  -0.000000    -0.026584   0.000000   )
- ( -0.003926   0.000000    -0.706596  -0.000000    -0.026584   0.000000   )
-     freq (    2) =      -0.000000 [THz] =      -0.000003 [cm-1]
- ( -0.043152   0.000000    -0.026295  -0.000000     0.705299   0.000000   )
- ( -0.043152   0.000000    -0.026295  -0.000000     0.705299   0.000000   )
-     freq (    3) =       0.000000 [THz] =       0.000002 [cm-1]
- (  0.705778  -0.000000    -0.005538  -0.000000     0.042975   0.000000   )
- (  0.705778  -0.000000    -0.005538  -0.000000     0.042975   0.000000   )
-     freq (    4) =       3.346879 [THz] =     111.639870 [cm-1]
- ( -0.333904   0.000000     0.783289  -0.000000     0.000000   0.000000   )
- (  0.205628   0.000000    -0.482373  -0.000000    -0.000000   0.000000   )
-     freq (    5) =       3.346879 [THz] =     111.639870 [cm-1]
- (  0.783289  -0.000000     0.333904  -0.000000     0.000000   0.000000   )
- ( -0.482373  -0.000000    -0.205628  -0.000000    -0.000000   0.000000   )
-     freq (    6) =       4.519083 [THz] =     150.740395 [cm-1]
- (  0.000000  -0.000000     0.000000  -0.000000    -0.851489   0.000000   )
- ( -0.000000  -0.000000    -0.000000  -0.000000     0.524373   0.000000   )
+     freq (    1) =      -0.000001 [THz] =      -0.000024 [cm-1]
+ ( -0.597661   0.000000     0.377889  -0.000000     0.000864   0.000000   )
+ ( -0.597661   0.000000     0.377889  -0.000000     0.000864   0.000000   )
+     freq (    2) =       0.000000 [THz] =       0.000001 [cm-1]
+ (  0.000809  -0.000000    -0.000338   0.000000     0.707106  -0.000000   )
+ (  0.000809  -0.000000    -0.000338   0.000000     0.707106   0.000000   )
+     freq (    3) =       0.000002 [THz] =       0.000062 [cm-1]
+ (  0.377890   0.000000     0.597662   0.000000    -0.000146  -0.000000   )
+ (  0.377890  -0.000000     0.597662   0.000000    -0.000146   0.000000   )
+     freq (    4) =       3.361842 [THz] =     112.138991 [cm-1]
+ ( -0.851489  -0.000000     0.000084  -0.000000    -0.000000   0.000000   )
+ (  0.524373  -0.000000    -0.000052  -0.000000     0.000000   0.000000   )
+     freq (    5) =       3.361842 [THz] =     112.138993 [cm-1]
+ ( -0.000084  -0.000000    -0.851489   0.000000     0.000000  -0.000000   )
+ (  0.000052  -0.000000     0.524373   0.000000    -0.000000   0.000000   )
+     freq (    6) =       4.519169 [THz] =     150.743263 [cm-1]
+ (  0.000000  -0.000000    -0.000000   0.000000    -0.851489  -0.000000   )
+ ( -0.000000  -0.000000     0.000000   0.000000     0.524373   0.000000   )
  **************************************************************************
diff --git a/user_static/data/PbTe/q2r.in b/user_static/data/PbTe/q2r.in
old mode 100644
new mode 100755
index f62e1c9..3adcee6
--- a/user_static/data/PbTe/q2r.in
+++ b/user_static/data/PbTe/q2r.in
@@ -3,4 +3,5 @@
   fildyn = 'DYN_MAT/dynamical-matrix-'
   flfrc = 'real_space_force_constants.dat'
   zasr = 'simple'
+  prt_lr = .true.
 /
diff --git a/user_static/data/PbTe/real_space_force_constants.dat b/user_static/data/PbTe/real_space_force_constants.dat
old mode 100644
new mode 100755
index 89befdb..d43db2f
--- a/user_static/data/PbTe/real_space_force_constants.dat
+++ b/user_static/data/PbTe/real_space_force_constants.dat
@@ -20,1334 +20,1334 @@
       0.0000000      0.0000000      0.0958396
    6   6   1
    1   1   1   1
-   1   1   1   9.43609375883E-02
-   2   1   1  -3.21606531987E-03
-   3   1   1  -4.62935683312E-04
-   4   1   1  -2.53739848062E-04
-   5   1   1  -4.62935683312E-04
-   6   1   1  -3.21606531987E-03
-   1   2   1  -6.95379784730E-04
-   2   2   1  -6.95379784494E-04
-   3   2   1   4.95656331781E-04
-   4   2   1   2.80748543877E-04
-   5   2   1   2.80748543872E-04
-   6   2   1   4.95656331748E-04
-   1   3   1  -2.34888531689E-04
-   2   3   1  -1.81594066367E-04
-   3   3   1  -2.34888531628E-04
-   4   3   1   1.00810061605E-04
-   5   3   1   1.14345699838E-04
-   6   3   1   1.00810061578E-04
-   1   4   1  -1.09333106533E-04
-   2   4   1   2.49269184504E-05
-   3   4   1   2.49269184724E-05
-   4   4   1  -1.09333106493E-04
-   5   4   1   2.49269184724E-05
-   6   4   1   2.49269184504E-05
-   1   5   1  -2.34888531689E-04
-   2   5   1   1.00810061578E-04
-   3   5   1   1.14345699838E-04
-   4   5   1   1.00810061605E-04
-   5   5   1  -2.34888531628E-04
-   6   5   1  -1.81594066367E-04
-   1   6   1  -6.95379784730E-04
-   2   6   1   4.95656331748E-04
-   3   6   1   2.80748543872E-04
-   4   6   1   2.80748543877E-04
-   5   6   1   4.95656331781E-04
-   6   6   1  -6.95379784494E-04
+   1   1   1   9.43609375883E-02  -8.39494810519E-04
+   2   1   1  -3.21606531987E-03  -3.51002440235E-03
+   3   1   1  -4.62935683312E-04  -1.05211070558E-03
+   4   1   1  -2.53739848062E-04  -7.38387374161E-04
+   5   1   1  -4.62935683312E-04  -1.05211070558E-03
+   6   1   1  -3.21606531987E-03  -3.51002440235E-03
+   1   2   1  -6.95379784730E-04   1.14417256251E-03
+   2   2   1  -6.95379784494E-04   1.14417256227E-03
+   3   2   1   4.95656331781E-04  -7.97614387337E-04
+   4   2   1   2.80748543877E-04  -6.17054099433E-04
+   5   2   1   2.80748543872E-04  -6.17054099428E-04
+   6   2   1   4.95656331748E-04  -7.97614387304E-04
+   1   3   1  -2.34888531689E-04   7.48413094669E-05
+   2   3   1  -1.81594066367E-04   6.51319344144E-04
+   3   3   1  -2.34888531628E-04   7.48413094059E-05
+   4   3   1   1.00810061605E-04  -2.60482283828E-04
+   5   3   1   1.14345699838E-04  -2.77723755393E-04
+   6   3   1   1.00810061578E-04  -2.60482283800E-04
+   1   4   1  -1.09333106533E-04  -5.44557823558E-05
+   2   4   1   2.49269184504E-05   2.72233593274E-05
+   3   4   1   2.49269184724E-05   2.72233593054E-05
+   4   4   1  -1.09333106493E-04  -5.44557823957E-05
+   5   4   1   2.49269184724E-05   2.72233593054E-05
+   6   4   1   2.49269184504E-05   2.72233593274E-05
+   1   5   1  -2.34888531689E-04   7.48413094669E-05
+   2   5   1   1.00810061578E-04  -2.60482283800E-04
+   3   5   1   1.14345699838E-04  -2.77723755393E-04
+   4   5   1   1.00810061605E-04  -2.60482283828E-04
+   5   5   1  -2.34888531628E-04   7.48413094059E-05
+   6   5   1  -1.81594066367E-04   6.51319344144E-04
+   1   6   1  -6.95379784730E-04   1.14417256251E-03
+   2   6   1   4.95656331748E-04  -7.97614387304E-04
+   3   6   1   2.80748543872E-04  -6.17054099428E-04
+   4   6   1   2.80748543877E-04  -6.17054099433E-04
+   5   6   1   4.95656331781E-04  -7.97614387337E-04
+   6   6   1  -6.95379784494E-04   1.14417256227E-03
    1   1   1   2
-   1   1   1   2.40198839877E-03
-   2   1   1  -1.50090205571E-03
-   3   1   1  -5.63765332601E-04
-   4   1   1  -3.31801681089E-04
-   5   1   1  -5.63765284108E-04
-   6   1   1  -1.50090210412E-03
-   1   2   1  -1.50158963551E-04
-   2   2   1  -1.50159012121E-04
-   3   2   1  -1.66715743577E-04
-   4   2   1  -2.77074858933E-04
-   5   2   1  -2.77074907408E-04
-   6   2   1  -1.66715743532E-04
-   1   3   1   2.28734841212E-05
-   2   3   1   2.34001047527E-04
-   3   3   1   2.28735325657E-05
-   4   3   1  -1.24514789633E-04
-   5   3   1  -1.73467474460E-04
-   6   3   1  -1.24514741116E-04
-   1   4   1   1.08056891379E-04
-   2   4   1   9.87072544702E-05
-   3   4   1   9.87072059690E-05
-   4   4   1   1.08056891337E-04
-   5   4   1  -1.91502910872E-04
-   6   4   1  -1.91502959320E-04
-   1   5   1   8.21896977564E-04
-   2   5   1   3.19506569290E-05
-   3   5   1   7.81733625455E-06
-   4   5   1   3.19507053954E-05
-   5   5   1   8.21896928988E-04
-   6   5   1  -2.75032969267E-04
-   1   6   1  -4.20417626542E-02
-   2   6   1  -1.67915847270E-04
-   3   6   1   3.28471389974E-05
-   4   6   1   3.28470905106E-05
-   5   6   1  -1.67915847277E-04
-   6   6   1  -4.20417626061E-02
+   1   1   1   2.40198839877E-03  -9.02823812099E-03
+   2   1   1  -1.50090205571E-03   1.52400927793E-03
+   3   1   1  -5.63765332601E-04   8.73891443712E-04
+   4   1   1  -3.31801681089E-04   6.66196403311E-04
+   5   1   1  -5.63765284108E-04   8.73891395219E-04
+   6   1   1  -1.50090210412E-03   1.52400932634E-03
+   1   2   1  -1.50158963551E-04  -6.72709821811E-04
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diff --git a/user_static/data/PbTe/scf.in b/user_static/data/PbTe/scf.in
old mode 100644
new mode 100755
diff --git a/user_static/data/PbTe/scf.out b/user_static/data/PbTe/scf.out
old mode 100644
new mode 100755
diff --git a/user_static/data/PbTe/uuids.json b/user_static/data/PbTe/uuids.json
old mode 100644
new mode 100755
diff --git a/user_templates/visualizer_select_structure.html b/user_templates/visualizer_select_structure.html
index a0611f8..f97683b 100644
--- a/user_templates/visualizer_select_structure.html
+++ b/user_templates/visualizer_select_structure.html
@@ -90,7 +90,6 @@ <h2>Pick an example</h2>
                         <option value='BN'>BN (2D)</option>
                         <option value='PbI2'>PbI&#8322; (2D)</option>
                         <option value='MoS2-MoS2'>MoS&#8322; (2D)</option>
-                        <option value='P'>P (2D)</option>
                         <option value='PbTe'>PbTe (2D)</option>
                         <option value='AgNO2'>AgNO&#8322; (2D)</option>
                         <option value='BaTiO_3'>BaTiO&#8323; (3D)</option>