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erver023@server023:/data/test/SOCME/PD2-2/dushin$ dushin
Enter ifcurve (0=recti, 1=orth curvi, 2=apprx curvi, -1 = skip
And atom ordering flag, 0= never changes, 1= use the first order thenceforth, 2= deduce it (does read on fail), 3= always read it
Reading file: ./PD2-2-freq-S0.log
Entering Gaussian System, Link 0=g09
Gaussian format, type: g94, g98, g03= F F F
#P freq B3LYP def2svp empiricaldispersion=gd3bj scrf=solvent=toluene
energy type= B3LYP
Original G94 input coords:
6 3.598802 -2.162697 -1.255822
6 3.699226 1.114371 1.839304
6 3.022270 2.338523 1.738626
6 1.636202 2.381603 1.679202
6 0.887313 1.199652 1.732167
6 1.555406 -0.025574 1.846163
6 2.942181 -0.067634 1.887456
6 -0.586125 1.253462 1.674748
7 -1.276625 0.183920 2.069938
6 -2.605519 0.305684 2.045040
7 -3.247465 1.399986 1.633560
6 -2.482125 2.406113 1.213924
7 -1.147858 2.381999 1.233518
6 -3.419982 -0.824131 2.537213
6 -3.149289 3.615243 0.690411
6 -2.405268 4.611905 0.044989
6 -3.042488 5.731114 -0.481221
6 -4.425503 5.872322 -0.352283
6 -5.169085 4.888885 0.301410
6 -4.536413 3.761424 0.814405
6 -4.807478 -0.829292 2.341592
6 -5.578191 -1.872575 2.844154
6 -4.974606 -2.909566 3.556774
6 -3.592149 -2.911906 3.749605
6 -2.814713 -1.878127 3.234666
6 2.773823 -3.270498 -0.970514
6 1.391871 -3.139391 -0.921000
6 0.815379 -1.894274 -1.184317
6 1.645537 -0.790634 -1.502957
6 3.033338 -0.910953 -1.519497
6 -0.545562 -1.415595 -1.202847
6 -0.485810 -0.031911 -1.538842
7 0.851919 0.328171 -1.720235
6 -1.765769 -2.058743 -0.987273
6 -2.913064 -1.284254 -1.110101
6 -2.857264 0.095731 -1.464797
6 -1.636520 0.736764 -1.687047
7 -4.249797 -1.659099 -0.975149
6 -5.049415 -0.550412 -1.214872
6 -4.224468 0.559055 -1.529426
6 -6.438456 -0.424048 -1.138368
6 -6.990999 0.825375 -1.408517
6 -6.188023 1.926270 -1.745209
6 -4.804126 1.800821 -1.801731
6 -4.708772 -2.972512 -0.749109
6 1.310043 1.590021 -2.151940
6 2.205815 1.680411 -3.223946
6 2.668864 2.925156 -3.642127
6 2.226301 4.089495 -3.014706
6 1.318172 3.997972 -1.960782
6 0.864917 2.756645 -1.521365
6 -5.656308 -3.542302 -1.607571
6 -6.109705 -4.838974 -1.379767
6 -5.608210 -5.583679 -0.311928
6 -4.655177 -5.017949 0.534076
6 -4.211122 -3.715028 0.325033
6 5.071071 -2.331214 -1.265463
6 5.896575 -1.509920 -0.471656
6 7.289836 -1.650664 -0.459451
6 7.881058 -2.643796 -1.254768
6 7.090446 -3.475919 -2.027643
6 5.697865 -3.316399 -2.026733
8 5.267489 -0.599589 0.300129
6 5.947666 0.209098 1.135470
6 7.346595 0.185726 1.206259
6 8.115866 -0.771080 0.387918
6 5.177831 1.096869 1.915552
6 5.871696 1.973049 2.750538
6 7.270041 1.969910 2.831132
6 8.002020 1.077945 2.067334
8 9.333580 -0.833796 0.416652
1 3.594749 3.267077 1.682541
1 1.113282 3.334840 1.592397
1 0.969390 -0.944797 1.885666
1 3.446078 -1.031669 1.960724
1 -1.324972 4.489597 -0.041685
1 -2.458809 6.499568 -0.993271
1 -4.924989 6.753375 -0.762688
1 -6.251339 4.997303 0.402800
1 -5.102699 2.971087 1.308155
1 -5.262434 -0.009177 1.784313
1 -6.657525 -1.879431 2.676746
1 -5.583472 -3.724709 3.955075
1 -3.117860 -3.724542 4.304868
1 -1.732710 -1.859201 3.374285
1 3.238283 -4.235675 -0.757095
1 0.764234 -3.998611 -0.673394
1 3.669585 -0.050219 -1.723681
1 -1.809125 -3.121195 -0.746517
1 -1.597907 1.788408 -1.972082
1 -7.069526 -1.272676 -0.870308
1 -8.075603 0.947918 -1.355280
1 -6.652849 2.892912 -1.950049
1 -4.178033 2.663452 -2.040043
1 2.527770 0.771359 -3.735039
1 3.371106 2.984478 -4.476961
1 2.586344 5.065001 -3.349020
1 0.966987 4.904228 -1.460642
1 0.176006 2.687865 -0.677656
1 -6.025987 -2.966357 -2.458077
1 -6.851106 -5.275808 -2.052976
1 -5.960474 -6.603284 -0.140289
1 -4.263332 -5.587149 1.380358
1 -3.494488 -3.257347 1.007919
1 8.969104 -2.730281 -1.230794
1 7.545417 -4.253182 -2.644858
1 5.075775 -3.965668 -2.647570
1 5.296513 2.663940 3.371417
1 7.774610 2.665543 3.504466
1 9.092309 1.035504 2.105207
nber atoms= 110
SCF Done: E(RB3LYP) = -2881.47402128 A.U. after 14 cycles
23 40 " -2881.47402128"
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
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After scan for Atom: Atom AN X Y Z X Y Z X Y Z
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After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
After scan for Atom: Atom AN X Y Z X Y Z X Y Z
g94 frequencies=
0.0 0.0 0.0 0.0 0.0 0.0 15.1 19.9 24.9 28.8
32.6 35.4 40.1 49.2 54.8 55.4 57.2 60.1 66.0 68.9
72.8 79.0 81.6 87.5 89.8 96.5 102.9 106.8 110.8 123.4
134.6 138.1 152.2 156.2 165.4 178.7 188.2 197.1 203.7 215.8
225.5 230.4 238.4 243.1 251.1 258.9 265.9 273.4 277.0 295.1
306.0 313.7 323.7 331.9 337.9 347.3 350.7 356.9 365.6 393.9
403.3 418.9 419.4 420.6 422.2 430.1 433.3 436.2 439.2 448.9
454.4 455.4 462.7 473.6 475.8 493.0 497.7 506.4 518.7 530.9
533.0 538.1 544.1 565.0 574.4 586.4 588.8 594.8 605.1 620.5
627.0 627.9 628.4 630.5 630.9 639.2 645.6 649.0 657.9 661.1
669.3 678.8 683.4 691.6 699.0 704.7 708.8 714.9 719.9 720.4
722.9 731.3 735.1 750.8 751.9 759.5 764.3 773.1 777.0 778.8
783.2 788.5 792.0 798.8 799.5 805.4 809.7 816.8 833.3 833.5
848.0 853.4 865.0 868.3 870.9 871.8 875.3 875.6 876.7 878.6
883.0 886.3 897.1 899.9 903.0 906.0 913.8 916.2 944.3 954.7
960.7 966.3 968.3 970.0 973.3 974.8 975.5 978.6 980.9 997.1
1005.8 1008.4 1011.2 1013.9 1014.2 1016.2 1017.6 1018.4 1020.3 1020.7
1021.5 1022.4 1023.8 1025.4 1029.0 1033.3 1034.6 1035.9 1036.3 1039.9
1042.4 1053.3 1055.7 1057.1 1059.1 1063.4 1091.5 1093.4 1097.7 1098.3
1100.3 1105.6 1112.6 1114.9 1121.5 1127.7 1130.7 1142.0 1162.6 1166.0
1166.5 1167.0 1168.0 1170.5 1173.8 1176.9 1181.3 1184.2 1186.4 1192.5
1199.1 1208.1 1213.7 1219.0 1230.8 1235.6 1253.3 1268.8 1270.2 1282.6
1290.4 1299.3 1302.9 1308.9 1313.4 1317.3 1322.8 1329.5 1333.5 1338.3
1345.7 1356.3 1374.1 1376.1 1384.0 1397.4 1398.3 1402.0 1403.9 1407.2
1411.8 1421.3 1427.2 1441.6 1442.9 1445.5 1450.5 1460.1 1466.3 1484.3
1490.2 1490.3 1491.9 1492.6 1501.9 1505.5 1513.1 1515.8 1523.9 1532.9
1535.6 1541.9 1551.3 1553.2 1554.7 1560.2 1576.4 1580.1 1614.9 1620.1
1643.7 1646.8 1651.4 1657.8 1666.6 1669.5 1669.8 1671.3 1673.5 1674.9
1680.4 1687.8 1688.6 1689.3 1690.8 1693.6 1694.1 1699.4 1704.1 1720.9
1796.1 3202.7 3205.8 3206.7 3206.8 3207.1 3208.6 3212.1 3213.7 3214.0
3214.8 3215.4 3215.6 3216.3 3217.6 3217.8 3224.0 3225.5 3226.4 3226.7
3227.2 3227.5 3227.5 3227.6 3232.1 3233.4 3233.8 3234.2 3234.8 3235.8
3238.6 3238.9 3239.2 3239.3 3240.0 3240.8 3242.3 3243.0 3246.3 3247.1
g94 symmetries=
A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
atomic masses:
12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 14.0031 12.0000
14.0031 12.0000 14.0031 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000
12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000
12.0000 12.0000 14.0031 12.0000 12.0000 12.0000 12.0000 14.0031 12.0000 12.0000
12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000
12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000
12.0000 12.0000 15.9949 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000
15.9949 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078
1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078
1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078
1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078
looking for force constants in ./PD2-2-freq-S0.fchk
file doesnt exist
NO FORCES: ./PD2-2-freq-S0.log
g94-fc frequencies=
at 99999: n3= 0
symm operator 1 : F nop= 0
symm operator 2 : F nop= 0
symm operator 3 : F nop= 0
symm operator 4 : F nop= 0
symm operator 5 : F nop= 0
symm operator 6 : F nop= 0
symm operator 7 : F nop= 0
The point group of the molecule is C1
Symmetry rotation matrix:
1.00000 0.00000 0.00000
0.00000 1.00000 0.00000
0.00000 0.00000 1.00000
generating redundant internal coords
300 3600 110
Adding extra bonds for z output only
6 6 6 6 6 6 6 6 7 6 7 6 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 6 6 6 6 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 6 6 6 6 6 6 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
search for int coords
1 str 3 2 1.402
2 str 4 3 1.388
3 str 5 4 1.400
4 str 6 5 1.400
5 str 7 2 1.404
6 str 7 6 1.388
7 str 8 5 1.476
8 str 9 8 1.333
9 str 10 9 1.335
10 str 11 10 1.334
11 str 12 11 1.332
12 str 13 8 1.336
13 str 13 12 1.335
14 str 14 10 1.477
15 str 15 12 1.477
16 str 16 15 1.401
17 str 17 16 1.391
18 str 18 17 1.396
19 str 19 18 1.395
20 str 20 15 1.400
21 str 20 19 1.391
22 str 21 14 1.401
23 str 22 21 1.391
24 str 23 22 1.396
25 str 24 23 1.396
26 str 25 14 1.401
27 str 25 24 1.392
28 str 26 1 1.410
29 str 27 26 1.389
30 str 28 27 1.397
31 str 29 28 1.417
32 str 30 1 1.399
33 str 30 29 1.393
34 str 31 28 1.443
35 str 32 31 1.425
36 str 33 29 1.389
37 str 33 32 1.397
38 str 34 31 1.396
39 str 35 34 1.390
40 str 36 35 1.426
41 str 37 32 1.392
42 str 37 36 1.397
43 str 38 35 1.395
44 str 39 38 1.388
45 str 40 36 1.445
46 str 40 39 1.418
47 str 41 39 1.397
48 str 42 41 1.393
49 str 43 42 1.404
50 str 44 40 1.397
51 str 44 43 1.391
52 str 45 38 1.410
53 str 46 33 1.410
54 str 47 46 1.400
55 str 48 47 1.392
56 str 49 48 1.395
57 str 50 49 1.394
58 str 51 46 1.399
59 str 51 50 1.393
60 str 52 45 1.400
61 str 53 52 1.392
62 str 54 53 1.395
63 str 55 54 1.394
64 str 56 45 1.397
65 str 56 55 1.392
66 str 57 1 1.482
67 str 58 57 1.409
68 str 59 58 1.400
69 str 60 59 1.403
70 str 61 60 1.384
71 str 62 57 1.394
72 str 62 61 1.402
73 str 63 58 1.349
74 str 64 63 1.347
75 str 65 64 1.401
76 str 66 59 1.474
77 str 66 65 1.475
78 str 67 2 1.481
79 str 67 64 1.410
80 str 68 67 1.395
81 str 69 68 1.401
82 str 70 65 1.403
83 str 70 69 1.384
84 str 71 66 1.220
85 str 72 3 1.092
86 str 73 4 1.091
87 str 74 6 1.091
88 str 75 7 1.090
89 str 76 16 1.091
90 str 77 17 1.092
91 str 78 18 1.093
92 str 79 19 1.092
93 str 80 20 1.090
94 str 81 21 1.091
95 str 82 22 1.092
96 str 83 23 1.093
97 str 84 24 1.093
98 str 85 25 1.091
99 str 86 26 1.092
100 str 87 27 1.092
101 str 88 30 1.090
102 str 89 34 1.090
103 str 90 37 1.090
104 str 91 41 1.091
105 str 92 42 1.093
106 str 93 43 1.092
107 str 94 44 1.092
108 str 95 47 1.091
109 str 96 48 1.093
110 str 97 49 1.092
111 str 98 50 1.093
112 str 99 51 1.091
113 str 100 52 1.092
114 str 101 53 1.093
115 str 102 54 1.092
116 str 103 55 1.093
117 str 104 56 1.091
118 str 105 60 1.092
119 str 106 61 1.092
120 str 107 62 1.093
121 str 108 68 1.093
122 str 109 69 1.092
123 str 110 70 1.092
nber stretches= 123
nber bend= 202
nber lin bend= 0
nber prop tor= 316
nber impr tor= 0
nber tot redund int= 641
Reading file: ./PD2-2-freq-S1.log
Entering Gaussian System, Link 0=g09
Gaussian format, type: g94, g98, g03= F F F
#P freq td=(singlets) B3LYP def2svp empiricaldispersion=gd3bj scrf=s
energy type= TD
Original G94 input coords:
6 3.528968 -2.209693 -1.156466
6 3.791701 1.189638 1.796988
6 3.063720 2.393676 1.694470
6 1.682376 2.403958 1.680833
6 0.934502 1.202654 1.791381
6 1.667959 0.000242 1.963890
6 3.047705 -0.003974 1.945074
6 -0.499630 1.208234 1.727141
7 -1.192512 0.099668 2.100298
6 -2.503603 0.190535 2.097165
7 -3.212803 1.274902 1.693653
6 -2.454233 2.303629 1.277003
7 -1.137641 2.337265 1.278519
6 -3.282302 -0.966000 2.595657
6 -3.175247 3.490374 0.747606
6 -2.498947 4.473715 0.014074
6 -3.189681 5.558342 -0.519327
6 -4.564648 5.686273 -0.306920
6 -5.240333 4.721891 0.441072
6 -4.552544 3.626444 0.957409
6 -4.684806 -0.936181 2.574378
6 -5.421210 -1.997446 3.096519
6 -4.771053 -3.101184 3.648967
6 -3.373321 -3.142894 3.664267
6 -2.634797 -2.085587 3.140596
6 2.685347 -3.297937 -0.872846
6 1.298978 -3.156600 -0.829201
6 0.745361 -1.909341 -1.098218
6 1.594128 -0.824431 -1.402567
6 2.975830 -0.945332 -1.413338
6 -0.611181 -1.400931 -1.134495
6 -0.511016 -0.007297 -1.469121
7 0.803642 0.314004 -1.635147
6 -1.840403 -1.999933 -0.960071
6 -2.970155 -1.172450 -1.109327
6 -2.873366 0.218891 -1.451600
6 -1.645101 0.812832 -1.647018
7 -4.287368 -1.516567 -1.031917
6 -5.079905 -0.387704 -1.280509
6 -4.235077 0.709315 -1.556942
6 -6.465078 -0.268525 -1.243211
6 -7.002031 0.988493 -1.525073
6 -6.179627 2.080385 -1.823699
6 -4.789332 1.954319 -1.834801
6 -4.785210 -2.829223 -0.835397
6 1.294443 1.580380 -2.038033
6 2.192340 1.659212 -3.107684
6 2.670698 2.902730 -3.507959
6 2.247642 4.060595 -2.854352
6 1.342940 3.971031 -1.797529
6 0.863491 2.733338 -1.378007
6 -5.664738 -3.374098 -1.776549
6 -6.144551 -4.667324 -1.594253
6 -5.743340 -5.415432 -0.486439
6 -4.863292 -4.864491 0.443391
6 -4.383431 -3.568031 0.277596
6 4.997710 -2.405184 -1.193635
6 5.860055 -1.560251 -0.464054
6 7.250900 -1.714719 -0.509306
6 7.797105 -2.749813 -1.282541
6 6.969015 -3.607306 -1.985610
6 5.579527 -3.429356 -1.938295
8 5.275230 -0.616989 0.290628
6 6.000291 0.252585 1.034123
6 7.400832 0.233832 1.017794
6 8.121230 -0.788913 0.241433
6 5.260262 1.198472 1.780483
6 6.010348 2.159084 2.472276
6 7.409521 2.168793 2.456734
6 8.106615 1.204760 1.747648
8 9.339460 -0.869395 0.213664
1 3.605731 3.337660 1.589903
1 1.139895 3.345564 1.585260
1 1.114133 -0.931379 2.087922
1 3.575154 -0.952366 2.059684
1 -1.422865 4.366906 -0.130367
1 -2.653363 6.313692 -1.099323
1 -5.106113 6.541169 -0.719832
1 -6.314694 4.820174 0.616287
1 -5.065286 2.847876 1.523630
1 -5.172561 -0.058874 2.146923
1 -6.513374 -1.962430 3.074993
1 -5.350350 -3.928944 4.065332
1 -2.857048 -4.003479 4.097554
1 -1.543547 -2.089124 3.157913
1 3.134077 -4.268977 -0.654189
1 0.664853 -4.009593 -0.579653
1 3.617384 -0.086299 -1.603237
1 -1.937484 -3.060862 -0.731412
1 -1.554909 1.860210 -1.931537
1 -7.104069 -1.116832 -0.995468
1 -8.085812 1.120211 -1.504430
1 -6.629046 3.053431 -2.029426
1 -4.155388 2.820902 -2.031078
1 2.497610 0.752266 -3.632353
1 3.371909 2.966815 -4.342620
1 2.626776 5.034963 -3.170075
1 1.017826 4.873645 -1.275067
1 0.182483 2.658478 -0.524805
1 -5.954708 -2.789401 -2.651589
1 -6.828925 -5.096614 -2.329071
1 -6.121501 -6.430561 -0.347569
1 -4.556074 -5.436408 1.321268
1 -3.722756 -3.119559 1.020574
1 8.884726 -2.844685 -1.300969
1 7.391030 -4.415416 -2.586274
1 4.927870 -4.092671 -2.512360
1 5.472395 2.903894 3.063258
1 7.948382 2.930908 3.024134
1 9.196797 1.165459 1.726447
nber atoms= 110
Total Energy, E(TD-HF/TD-DFT) = -2881.38746815
32 49 " -2881.38746815"
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g94 frequencies=
0.0 0.0 0.0 0.0 0.0 0.0 17.0 23.0 28.1 30.6
36.3 38.0 40.6 49.2 53.7 55.6 61.1 64.3 66.0 69.8
75.0 81.9 85.5 90.5 91.4 99.9 106.0 113.0 119.5 129.7
137.3 142.7 153.2 155.9 166.6 174.4 186.5 195.2 200.4 211.9
225.0 230.0 241.8 248.7 251.8 259.9 265.0 268.2 273.5 292.9
302.2 307.2 322.3 332.4 336.2 344.0 348.4 355.9 364.1 397.1
401.8 416.5 420.5 423.4 424.3 427.4 430.4 437.1 440.9 450.1
450.8 451.4 462.4 474.2 474.7 482.8 498.3 507.0 515.6 528.0
534.8 538.3 540.8 561.5 574.3 579.6 585.8 601.6 603.6 618.0
623.9 625.6 628.9 629.9 630.7 638.1 644.0 648.7 652.7 656.4
658.6 663.5 679.1 683.7 688.1 694.6 697.1 713.0 721.6 723.3
725.9 730.2 734.4 745.2 747.8 757.8 763.1 766.3 773.1 776.0
784.1 784.4 788.2 793.4 795.4 796.8 799.1 813.6 821.2 828.0
844.3 846.4 851.3 857.6 858.6 864.0 869.7 870.9 873.8 879.7
880.0 882.3 892.6 905.0 909.8 911.1 915.0 922.2 947.5 948.5
957.3 964.9 966.4 967.1 970.4 971.3 977.7 978.8 988.8 992.3
994.0 995.5 1003.9 1012.1 1013.2 1014.0 1015.3 1015.8 1018.0 1018.9
1019.6 1020.6 1021.5 1022.2 1024.3 1024.6 1028.8 1029.3 1034.3 1037.9
1047.0 1050.8 1053.5 1054.5 1058.2 1061.9 1063.1 1077.1 1087.7 1092.1
1093.0 1096.9 1107.5 1112.1 1118.3 1119.9 1125.1 1129.6 1142.1 1158.8
1161.9 1164.0 1166.6 1168.6 1170.6 1174.4 1175.3 1176.7 1181.6 1182.4
1193.9 1198.2 1201.9 1207.3 1211.4 1235.7 1242.7 1250.7 1262.8 1265.9
1276.6 1283.2 1294.1 1301.7 1307.7 1308.9 1310.2 1322.8 1327.4 1331.9
1337.0 1339.7 1346.3 1363.0 1365.1 1378.9 1382.9 1399.9 1401.0 1402.9
1406.6 1408.6 1410.0 1416.9 1427.5 1439.8 1450.4 1462.1 1470.0 1477.4
1483.7 1486.5 1491.1 1493.5 1496.4 1498.3 1498.6 1506.1 1516.5 1523.7
1531.1 1534.3 1536.3 1542.0 1545.3 1555.6 1559.5 1572.7 1582.0 1594.7
1599.7 1616.0 1644.5 1653.4 1657.0 1658.3 1665.3 1666.0 1669.2 1672.3
1672.7 1677.0 1677.8 1682.8 1682.9 1684.0 1688.6 1689.8 1700.9 1717.5
1785.7 3168.8 3195.8 3199.0 3199.1 3208.5 3208.9 3210.6 3211.8 3213.7
3215.1 3218.0 3218.8 3219.8 3221.3 3221.7 3222.0 3224.0 3224.7 3226.0
3227.8 3230.2 3230.3 3230.3 3232.6 3234.0 3235.8 3236.4 3237.7 3237.8
3237.9 3238.4 3238.6 3239.6 3241.6 3241.9 3244.2 3249.6 3255.7 3256.6
g94 symmetries=
A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
A A A A A A A A A A
atomic masses:
12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 14.0031 12.0000
14.0031 12.0000 14.0031 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000
12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000
12.0000 12.0000 14.0031 12.0000 12.0000 12.0000 12.0000 14.0031 12.0000 12.0000
12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000
12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000
12.0000 12.0000 15.9949 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000 12.0000
15.9949 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078
1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078
1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078
1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078 1.0078
looking for force constants in ./PD2-2-freq-S1.fchk
file doesnt exist
NO FORCES: ./PD2-2-freq-S1.log
g94-fc frequencies=
at 99999: n3= 0
symm operator 1 : F nop= 0
symm operator 2 : F nop= 0
symm operator 3 : F nop= 0
symm operator 4 : F nop= 0
symm operator 5 : F nop= 0
symm operator 6 : F nop= 0
symm operator 7 : F nop= 0
The point group of the molecule is C1
Symmetry rotation matrix:
1.00000 0.00000 0.00000
0.00000 1.00000 0.00000
0.00000 0.00000 1.00000
highest evec of mol 2
Enter nber and list of atoms to keep of mol #2
keep list: 110 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110
reordering atoms
1 3.4701810236559614
2 3.7245697849831072
3 2.9925331106533823
4 1.6111502789579595
5 0.86733935371573356
6 1.6049139777212582
7 2.9846476416106862
8 -0.56686437826545000
9 -1.2557361077165170
10 -2.5671213748508430
11 -3.2802729942616455
12 -2.5254928178467813
13 -1.2090177579718486
14 -3.3415312079293265
15 -3.2509162967407939
16 -2.5785611563649882
17 -3.2733726930818907
18 -4.6485481770550203
19 -5.3203367863000057
20 -4.6284510496824067
21 -4.7441455443654963
22 -5.4765513173052121
23 -4.8222353430767848
24 -3.4243596085911796
25 -2.6898222980050046
26 2.6304181849392192
27 1.2436343124314244
28 0.68565824278661469
29 1.5305580789232445
30 2.9126393685048715
31 -0.67258337351656394
32 -0.57732597908536398
33 0.73610748821702965
34 -1.8996596174984575
35 -3.0322710138792046
36 -2.9403894119864908
37 -1.7142737077678973
38 -4.3482696494271664
39 -5.1447551394245519
40 -4.3038072639623959
41 -6.5302762241585874
42 -7.0716328560758521
43 -6.2531133305576896
44 -4.8624224168443453
45 -4.8416009862752274
46 1.2223516049107075
47 2.1189549638598519
48 2.5928338690898536
49 2.1665997075687535
50 1.2632143567125498
51 0.78824380907336711
52 -5.7202365502368533
53 -6.1956166019173873
54 -5.7908809378351522
55 -4.9117562260692500
56 -4.4363229406615270
57 4.9395218107752985
58 5.7997837423681746
59 7.1910852441096864
60 7.7399486787858223
61 6.9140083733867028
62 5.5239885916504186
63 5.2125848171778539
64 5.9354958708068946
65 7.3360746322824433
66 8.0590864077159097
67 5.1930772153045703
68 5.9406638661918274
69 7.3397817517872426
70 8.0393612181701606
71 9.2775473256038214
72 3.5313345911848120
73 1.0654826067298542
74 1.0542756172424046
75 3.5153240419587584
76 -1.5022730252226044
77 -2.7401009298066703
78 -5.1932198567959951
79 -6.3948462720702866
80 -5.1380838149729255
81 -5.2351952630381868
82 -6.5688448128937855
83 -5.3984050355929023
84 -2.9048414630529500
85 -1.5985504131625925
86 3.0825506538639318
87 0.61255948130861415
88 3.5511806665903740
89 -1.9930295819745800
90 -1.6278018569409136
91 -7.1662341802166996
92 -8.1558209873601850
93 -6.7059289565681652
94 -4.2315220494700361
95 2.4267023233006668
96 3.2930269624447606
97 2.5422220481409448
98 0.93563524315327673
99 0.10830688363790023
100 -6.0129703108007053
101 -6.8792810976189767
102 -6.1655663118036426
103 -4.6018138843011069
104 -3.7764125652739846
105 8.8278576936675606
106 7.3381017656341756
107 4.8739654991006871
108 5.4008321002668973
109 7.8766780396804457
110 9.1296457197708527
initial cartes coords mol 1
6 -1.24141 2.15837 3.53975
6 1.81751 -1.15273 3.63265
6 1.70412 -2.37352 2.95164
6 1.64565 -2.41148 1.56538
6 1.71233 -1.22778 0.82037
6 1.83906 -0.00603 1.49253
6 1.87939 0.03111 2.87948
6 1.65584 -1.27621 -0.65329
7 2.06344 -0.20885 -1.33994
6 2.03857 -0.32605 -2.66924
7 1.61578 -1.41370 -3.31513
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loop 1 0
mod cartes coords mol 2
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final axis swaps: 1 1 1
final xyz swap pattern= 1
reorder list:
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40
41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60
61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80
81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100
101 102 103 104 105 106 107 108 109 110
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1 2.060357 0.911937 3.515324 1.962703 0.992653 3.386557
1 -0.181372 -4.367224 -1.502273 -0.095191 -4.490941 -1.404289
1 -1.169829 -6.299506 -2.740101 -1.067581 -6.486700 -2.545557
1 -0.790342 -6.522977 -5.193220 -0.837263 -6.735076 -5.012314
1 0.565278 -4.812394 -6.394846 0.348758 -4.987623 -6.331828
1 1.492379 -2.854006 -5.138084 1.275083 -2.975162 -5.175751
1 2.146774 0.046258 -5.235195 1.784033 0.000203 -5.325384
1 3.096450 1.944182 -6.568845 2.698337 1.865045 -6.713540
1 4.106566 3.896183 -5.398405 3.995707 3.692733 -5.632264
1 4.137096 3.962192 -2.904841 4.342947 3.680792 -3.166321
1 3.175762 2.053684 -1.598550 3.390559 1.821313 -1.788127
1 -0.617513 4.258769 3.082551 -0.719630 4.226909 3.186423
1 -0.543289 4.006703 0.612559 -0.635993 3.996910 0.711705
1 -1.611642 0.084902 3.551181 -1.732463 0.050932 3.603242
1 -0.702572 3.068187 -1.993030 -0.716086 3.128639 -1.864546
1 -1.955546 -1.841017 -1.627802 -1.995592 -1.767890 -1.670407
1 -0.982216 1.144042 -7.166234 -0.854728 1.298536 -7.131013
1 -1.514052 -1.084206 -8.155821 -1.362972 -0.913358 -8.144739
1 -2.061108 -3.016477 -6.705929 -1.980477 -2.856287 -6.728867
1 -2.062744 -2.792057 -4.231522 -2.070490 -2.633824 -4.253413
1 -3.648477 -0.728270 2.426702 -3.751530 -0.744869 2.456786
1 -4.383217 -2.937963 3.293027 -4.518524 -2.952427 3.292232
1 -3.232075 -5.016060 2.542222 -3.412644 -5.042650 2.501869
1 -1.333849 -4.869712 0.935635 -1.520957 -4.897372 0.884911
1 -0.559149 -2.659955 0.108307 -0.712920 -2.687189 0.101872
1 -2.621532 2.830423 -6.012970 -2.424913 3.006150 -6.083580
1 -2.273529 5.136915 -6.879281 -1.993683 5.313667 -6.900831
1 -0.278606 6.447298 -6.165566 -0.067480 6.617223 -6.004020
1 1.377961 5.430252 -4.601814 1.440199 5.579022 -4.308665
1 1.051720 3.114026 -3.776413 1.041465 3.250978 -3.547722
1 -1.285195 2.822613 8.827858 -1.215675 2.708352 8.911878
1 -2.552168 4.411871 7.338102 -2.611505 4.251238 7.491719
1 -2.479248 4.096435 4.873965 -2.614834 3.971725 5.021160
1 3.020813 -2.961021 5.400832 3.330916 -2.724136 5.226438
1 2.978934 -2.995736 7.876678 3.461397 -2.735177 7.704647
1 1.698925 -1.220634 9.129646 2.078733 -1.094150 9.026220
generating redundant internal coords
300 3600 110
Adding extra bonds for z output only
6 6 6 6 6 6 6 6 7 6 7 6 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 6 6 6 6 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 6 6 6 6 6 6 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
search for int coords
1 str 3 2 1.411
2 str 4 3 1.381
3 str 5 4 1.419
4 str 6 5 1.419
5 str 7 2 1.414
6 str 7 6 1.380
7 str 8 5 1.436
8 str 9 8 1.360
9 str 10 9 1.314
10 str 11 10 1.357
11 str 12 11 1.344
12 str 13 8 1.372
13 str 13 12 1.317
14 str 14 10 1.481
15 str 15 12 1.486
16 str 16 15 1.401
17 str 17 16 1.392
18 str 18 17 1.397
19 str 19 18 1.395
20 str 20 15 1.400
21 str 20 19 1.393
22 str 21 14 1.403
23 str 22 21 1.393
24 str 23 22 1.395
25 str 24 23 1.398
26 str 25 14 1.403
27 str 25 24 1.392
28 str 26 1 1.406
29 str 27 26 1.394
30 str 28 27 1.391
31 str 29 28 1.411
32 str 30 1 1.404
33 str 30 29 1.387
34 str 31 28 1.449
35 str 32 31 1.437
36 str 33 29 1.405
37 str 33 32 1.363
38 str 34 31 1.378
39 str 35 34 1.408
40 str 36 35 1.436
41 str 37 32 1.411
42 str 37 36 1.378
43 str 38 35 1.364
44 str 39 38 1.402
45 str 40 36 1.451
46 str 40 39 1.412
47 str 41 39 1.391
48 str 42 41 1.396
49 str 43 42 1.399
50 str 44 40 1.391
51 str 44 43 1.396
52 str 45 38 1.418
53 str 46 33 1.417
54 str 47 46 1.399
55 str 48 47 1.391
56 str 49 48 1.395
57 str 50 49 1.394
58 str 51 46 1.397
59 str 51 50 1.392
60 str 52 45 1.399
61 str 53 52 1.391
62 str 54 53 1.396
63 str 55 54 1.394
64 str 56 45 1.395
65 str 56 55 1.392
66 str 57 1 1.482
67 str 58 57 1.411
68 str 59 58 1.400
69 str 60 59 1.403
70 str 61 60 1.384
71 str 62 57 1.394
72 str 62 61 1.402
73 str 63 58 1.342
74 str 64 63 1.354
75 str 65 64 1.401
76 str 66 59 1.476
77 str 66 65 1.472
78 str 67 2 1.469
79 str 67 64 1.414
80 str 68 67 1.401
81 str 69 68 1.399
82 str 70 65 1.405
83 str 70 69 1.385
84 str 71 66 1.221
85 str 72 3 1.094
86 str 73 4 1.091
87 str 74 6 1.091
88 str 75 7 1.091
89 str 76 16 1.091
90 str 77 17 1.093
91 str 78 18 1.093
92 str 79 19 1.093
93 str 80 20 1.091
94 str 81 21 1.091
95 str 82 22 1.093
96 str 83 23 1.093
97 str 84 24 1.093
98 str 85 25 1.091
99 str 86 26 1.092
100 str 87 27 1.092
101 str 88 30 1.089
102 str 89 34 1.090
103 str 90 37 1.089
104 str 91 41 1.091
105 str 92 42 1.092
106 str 93 43 1.091
107 str 94 44 1.092
108 str 95 47 1.091
109 str 96 48 1.092
110 str 97 49 1.092
111 str 98 50 1.092
112 str 99 51 1.094
113 str 100 52 1.092
114 str 101 53 1.092
115 str 102 54 1.092
116 str 103 55 1.092
117 str 104 56 1.091
118 str 105 60 1.092
119 str 106 61 1.092
120 str 107 62 1.093
121 str 108 68 1.092
122 str 109 69 1.092
123 str 110 70 1.091
nber stretches= 123
nber bend= 202
nber lin bend= 0
nber prop tor= 316
nber impr tor= 0
nber tot redund int= 641
generating redundant internal coords
300 3600 110
search for int coords
1 str 3 2 1.402
2 str 4 3 1.388
3 str 5 4 1.400
4 str 6 5 1.400
5 str 7 2 1.404
6 str 7 6 1.388
7 str 8 5 1.476
8 str 9 8 1.333
9 str 10 9 1.335
10 str 11 10 1.334
11 str 12 11 1.332
12 str 13 8 1.336
13 str 13 12 1.335
14 str 14 10 1.477
15 str 15 12 1.477
16 str 16 15 1.401
17 str 17 16 1.391
18 str 18 17 1.396
19 str 19 18 1.395
20 str 20 15 1.400
21 str 20 19 1.391
22 str 21 14 1.401
23 str 22 21 1.391
24 str 23 22 1.396
25 str 24 23 1.396
26 str 25 14 1.401
27 str 25 24 1.392
28 str 26 1 1.410
29 str 27 26 1.389
30 str 28 27 1.397
31 str 29 28 1.417
32 str 30 1 1.399
33 str 30 29 1.393
34 str 31 28 1.443
35 str 32 31 1.425
36 str 33 29 1.389
37 str 33 32 1.397
38 str 34 31 1.396
39 str 35 34 1.390
40 str 36 35 1.426
41 str 37 32 1.392
42 str 37 36 1.397
43 str 38 35 1.395
44 str 39 38 1.388
45 str 40 36 1.445
46 str 40 39 1.418
47 str 41 39 1.397
48 str 42 41 1.393
49 str 43 42 1.404
50 str 44 40 1.397
51 str 44 43 1.391
52 str 45 38 1.410
53 str 46 33 1.410
54 str 47 46 1.400
55 str 48 47 1.392
56 str 49 48 1.395
57 str 50 49 1.394
58 str 51 46 1.399
59 str 51 50 1.393
60 str 52 45 1.400
61 str 53 52 1.392
62 str 54 53 1.395
63 str 55 54 1.394
64 str 56 45 1.397
65 str 56 55 1.392
66 str 57 1 1.482
67 str 58 57 1.409
68 str 59 58 1.400
69 str 60 59 1.403
70 str 61 60 1.384
71 str 62 57 1.394
72 str 62 61 1.402
73 str 63 58 1.349
74 str 64 63 1.347
75 str 65 64 1.401
76 str 66 59 1.474
77 str 66 65 1.475
78 str 67 2 1.481
79 str 67 64 1.410
80 str 68 67 1.395
81 str 69 68 1.401
82 str 70 65 1.403
83 str 70 69 1.384
84 str 71 66 1.220
85 str 72 3 1.092
86 str 73 4 1.091
87 str 74 6 1.091
88 str 75 7 1.090
89 str 76 16 1.091
90 str 77 17 1.092
91 str 78 18 1.093
92 str 79 19 1.092
93 str 80 20 1.090
94 str 81 21 1.091
95 str 82 22 1.092
96 str 83 23 1.093
97 str 84 24 1.093
98 str 85 25 1.091
99 str 86 26 1.092
100 str 87 27 1.092
101 str 88 30 1.090
102 str 89 34 1.090
103 str 90 37 1.090
104 str 91 41 1.091
105 str 92 42 1.093
106 str 93 43 1.092
107 str 94 44 1.092
108 str 95 47 1.091
109 str 96 48 1.093
110 str 97 49 1.092
111 str 98 50 1.093
112 str 99 51 1.091
113 str 100 52 1.092
114 str 101 53 1.093
115 str 102 54 1.092
116 str 103 55 1.093
117 str 104 56 1.091
118 str 105 60 1.092
119 str 106 61 1.092
120 str 107 62 1.093
121 str 108 68 1.093
122 str 109 69 1.092
123 str 110 70 1.092
nber stretches= 123
nber bend= 202
nber lin bend= 0
nber prop tor= 316
nber impr tor= 0
nber tot redund int= 641
Eigenvalues of G in red int coords
Gval -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
Gval -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
Gval -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
Gval -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
Gval -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
Gval -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
Gval -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
Gval -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
Gval -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
Gval -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
Gval -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
Gval -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
Gval -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
Gval -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
Gval -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
Gval -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
Gval -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
Gval -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
Gval -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
Gval -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
Gval -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
Gval 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
Gval 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
Gval 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
Gval 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
Gval 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
Gval 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
Gval 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
Gval 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
Gval 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
Gval 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
Gval 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
Gval 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
Gval 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
Gval 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
Gval 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
Gval 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
Gval 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
Gval 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
Gval 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000002 0.00000004 0.00000016
Gval 0.00000027 0.00000035 0.00000043 0.00000077 0.00000090 0.00000123 0.00000160 0.00000186
Gval 0.00000197 0.00000238 0.00000279 0.00000346 0.00000388 0.00000493 0.00000585 0.00000749
Gval 0.00000755 0.00000814 0.00000864 0.00000961 0.00000992 0.00001103 0.00001152 0.00001178
Gval 0.00001512 0.00001559 0.00001650 0.00001753 0.00001792 0.00002105 0.00002189 0.00002317
Gval 0.00002405 0.00002465 0.00002628 0.00002755 0.00002977 0.00003238 0.00003323 0.00003471
Gval 0.00003693 0.00003910 0.00004086 0.00004294 0.00004372 0.00004491 0.00004543 0.00004590
Gval 0.00004689 0.00004764 0.00004852 0.00004933 0.00005064 0.00005200 0.00005257 0.00005364
Gval 0.00005388 0.00005607 0.00005645 0.00005784 0.00005858 0.00005977 0.00006034 0.00006147
Gval 0.00006296 0.00006400 0.00006415 0.00006507 0.00006711 0.00006770 0.00006947 0.00007131
Gval 0.00007213 0.00007339 0.00007580 0.00007934 0.00007990 0.00008145 0.00008642 0.00008953
Gval 0.00009165 0.00009408 0.00009558 0.00009765 0.00010107 0.00010454 0.00010646 0.00010715
Gval 0.00011160 0.00011270 0.00011370 0.00011492 0.00011712 0.00011753 0.00011801 0.00011864
Gval 0.00012065 0.00012067 0.00012528 0.00012727 0.00013258 0.00013331 0.00013551 0.00013811
Gval 0.00014116 0.00014540 0.00014686 0.00015079 0.00015891 0.00016967 0.00017344 0.00017946
Gval 0.00019106 0.00019976 0.00020339 0.00020593 0.00020738 0.00021707 0.00022213 0.00022451
Gval 0.00022556 0.00022932 0.00023329 0.00024063 0.00024990 0.00025562 0.00026161 0.00026673
Gval 0.00026840 0.00027107 0.00027213 0.00027775 0.00028277 0.00029780 0.00030279 0.00030621
Gval 0.00030707 0.00031409 0.00032502 0.00035427 0.00035670 0.00036080 0.00036380 0.00036635
Gval 0.00036830 0.00037137 0.00038023 0.00038165 0.00038618 0.00039103 0.00039616 0.00039940
Gval 0.00040120 0.00040452 0.00040674 0.00040834 0.00041359 0.00041649 0.00041925 0.00042592
Gval 0.00042717 0.00043465 0.00043644 0.00044429 0.00045529 0.00046133 0.00047574 0.00050123
Gval 0.00052195 0.00052278 0.00052410 0.00052754 0.00053011 0.00055613 0.00059302 0.00059302
Gval 0.00059302 0.00059303 0.00059310 0.00059340 0.00059357 0.00059361 0.00059362 0.00059411
Gval 0.00059415 0.00059744 0.00059754 0.00059878 0.00060026 0.00060421 0.00060427 0.00060433
Gval 0.00060437 0.00060837 0.00060945 0.00061947 0.00062054 0.00062207 0.00062219 0.00062370
Gval 0.00062670 0.00063171 0.00063327 0.00063418 0.00063485 0.00064591 0.00064892 0.00065013
Gval 0.00065124 0.00065606 0.00066040 0.00066048 0.00066067 0.00066070 0.00068301 0.00070727
Gval 0.00071933 0.00074280 0.00080179 0.00082921 0.00085076 0.00094812 0.00100228 0.00100918
Gval 0.00102298 0.00102454 0.00102491 0.00102503 0.00103832 0.00104016 0.00105252 0.00105324
Gval 0.00106261 0.00107075 0.00107451 0.00109461 0.00109533 0.00109534 0.00109567 0.00109580
Gval 0.00110814 0.00111812 0.00111945 0.00112257 0.00112298 0.00112425 0.00112440 0.00112481
Gval 0.00112484 0.00112518 0.00113653 0.00114083 0.00114714 0.00114876 0.00115097 0.00115477
Gval 0.00115532 0.00115554 0.00115580 0.00115611 0.00115613 0.00115641 0.00115652 0.00115696
Gval 0.00115724 0.00115760 0.00115796 0.00120764 0.00132032 0.00142604 0.00142957 0.00143246
Gval 0.00143581 0.00147485 0.00152954 0.00167877 0.00174565 0.00177020 0.00178506 0.00179714
Gval 0.00182022 0.00186162 0.00187845 0.00202591 0.00205785 0.00214285 0.00215133 0.00219949
Gval 0.00230857 0.00230974 0.00231135 0.00231585 0.00231641 0.00233195 0.00249490 0.00255404
Gval 0.00282631 0.00306233 0.00308049 0.00308159 0.00308294 0.00308997 0.00309639 0.00325748
Gval 0.00340399 0.00344872 0.00360157 0.00363034 0.00370023 0.00370520 0.00370743 0.00372059
Gval 0.00372174 0.00374950 0.00388595 0.00389003 0.00397699 0.00401460 0.00401725 0.00401827
Gval 0.00401834
cut= 1.d-7, nber non-redundant internal coords= 322
STOP nv is incorrect
老师，我加了gemo=printinputorient之后，确实输出了相应的信息，但是用dushin时，还是一样不对哎，上面是控制台的输出内容，它显示 looking for force constants in ./PD2-2-freq-S1.fchk
file doesnt exist
NO FORCES: ./PD2-2-freq-S1.log ，好像问题出在这里 |
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发表于 Post on 2025-4-27 15:29:46
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