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165 lines
7.9 KiB
165 lines
7.9 KiB
2 years ago
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$orca_opt_file
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$trust
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0.300000000000
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$epredict
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0.000000000000
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$ediffsc
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1000.000000000000
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$ctyp
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3
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$coordinates
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2 15
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1.97351659 0.15516541 0.06789786 4.03747547 0.15518431 0.06789786
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1.28554289 -0.98243082 1.64665066 1.28554289 -0.64328167 -1.70666836
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1.28552400 2.09120873 0.26371128
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1.97351823 0.15516737 0.06789785 4.01878749 0.15518474 0.06789756
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1.29177082 -0.97213160 1.63235852 1.29177148 -0.63604970 -1.69060084
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1.29175384 2.07367515 0.26193621
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# redundant internal coordinates
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# nbonds nangles ndihedrals nimpropers ncartesians
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# bond definitions A B
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# angle definitions A B C
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# dihedral definitions A B C D
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# improper torsion definitions A B C D
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# cartesian definitions A x/y/z
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$redundant_internals
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4 6 0 0 0
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1 0 0
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2 0 0
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3 0 0
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4 0 0
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1 0 3 0 0
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2 0 3 0 0
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1 0 4 0 0
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2 0 4 0 0
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3 0 4 0 0
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1 0 2 0 0
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$energies
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2
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-4.1749622430100004
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-4.1752184657600004
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$gradients
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2 15
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-0.0000014989475235 -0.0000029641967182 0.0000005089667544 0.0066853000519982
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0.0000002931963416 0.0000000295532466 -0.0022275693320578 -0.0036835039735562
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0.0051121489868166 -0.0022278030172314 -0.0025860825632740 -0.0057473124295500
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-0.0022284287551855 0.0062722575372068 0.0006346249227325
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-0.0000007330957995 -0.0000007185178272 0.0000000205785172 0.0000995141850074
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0.0000002410139902 -0.0000000887100310 -0.0000330241046346 -0.0000545856207558
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0.0000759743788589 -0.0000328783600969 -0.0000384008386753 -0.0000854473945138
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-0.0000328786244764 0.0000934639632680 0.0000095411471688
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$redundant_coords
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2 10
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2.0639588835553018 2.0639509221905303 2.0639551441538115 2.0639623173969524
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1.9106311594293877 1.9106371741585475 1.9106267757352700 1.9106336068354863
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1.9106372229078048 1.9106334783960390
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2.0452692580590215 2.0452676296801728 2.0452678932521779 2.0452690923577119
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1.9106318134115725 1.9106361158092082 1.9106289640702252 1.9106335225769691
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1.9106350761295567 1.9106339254827431
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$redundant_gradients
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2 10
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0.0066853000544024 0.0066831380271350 0.0066844991834355 0.0066865430418864
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-0.0000001900650910 0.0000003075848132 -0.0000006359875241 0.0000000244873687
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0.0000006239099189 -0.0000001299358990
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0.0000995141870624 0.0000992082093941 0.0000992814911456 0.0000995361271033
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-0.0000001785324037 0.0000003366760758 -0.0000005162540254 0.0000000319823672
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0.0000002391742728 0.0000000869504141
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$hessian_approx
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15 15
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0 1 2 3 4 5
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0 0.839469 0.000003 -0.000001 -0.357191 -0.000002 -0.000000
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1 0.000003 0.839472 -0.000001 0.000007 -0.136200 -0.000000
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2 -0.000001 -0.000001 0.839479 -0.000000 -0.000000 -0.136201
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3 -0.357191 0.000007 -0.000000 0.355993 -0.000001 0.000002
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4 -0.000002 -0.136200 -0.000000 -0.000001 0.102150 0.000000
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5 -0.000000 -0.000000 -0.136201 0.000002 0.000000 0.102151
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6 -0.160760 -0.040607 0.056349 0.000400 -0.037534 0.052091
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7 -0.040609 -0.203347 0.093176 0.000662 0.007760 -0.010767
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8 0.056356 0.093183 -0.265512 -0.000922 -0.010769 0.014943
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9 -0.160759 -0.028501 -0.063337 0.000399 -0.026344 -0.058553
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10 -0.028503 -0.169280 -0.073508 0.000466 0.003823 0.008492
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11 -0.063345 -0.073516 -0.299575 0.001037 0.008497 0.018877
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12 -0.160758 0.069098 0.006989 0.000398 0.063880 0.006460
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13 0.069110 -0.330645 -0.019667 -0.001135 0.022467 0.002274
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14 0.006990 -0.019666 -0.138190 -0.000116 0.002273 0.000230
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6 7 8 9 10 11
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0 -0.160760 -0.040609 0.056356 -0.160759 -0.028503 -0.063345
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1 -0.040607 -0.203347 0.093183 -0.028501 -0.169280 -0.073516
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2 0.056349 0.093176 -0.265512 -0.063337 -0.073508 -0.299575
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3 0.000400 0.000662 -0.000922 0.000399 0.000466 0.001037
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4 -0.037534 0.007760 -0.010769 -0.026344 0.003823 0.008497
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5 0.052091 -0.010767 0.014943 -0.058553 0.008492 0.018877
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6 0.130357 0.046640 -0.064725 0.015001 0.023004 -0.016631
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7 0.046640 0.179273 -0.107026 0.019209 0.029476 -0.021478
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8 -0.064725 -0.107026 0.250680 0.020899 0.031871 -0.021372
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9 0.015001 0.019209 0.020899 0.130357 0.032735 0.072753
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10 0.023004 0.029476 0.031871 0.032735 0.140141 0.084433
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11 -0.016631 -0.021478 -0.021372 0.072753 0.084433 0.289806
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12 0.015001 -0.025903 -0.011608 0.015001 -0.027703 0.006186
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13 0.008497 -0.013161 -0.007258 0.002901 -0.004160 0.002064
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14 -0.027085 0.046095 0.021261 0.028237 -0.051289 0.012265
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12 13 14
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0 -0.160758 0.069110 0.006990
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1 0.069098 -0.330645 -0.019666
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2 0.006989 -0.019667 -0.138190
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3 0.000398 -0.001135 -0.000116
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4 0.063880 0.022467 0.002273
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5 0.006460 0.002274 0.000230
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6 0.015001 0.008497 -0.027085
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7 -0.025903 -0.013161 0.046095
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8 -0.011608 -0.007258 0.021261
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9 0.015001 0.002901 0.028237
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10 -0.027703 -0.004160 -0.051289
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11 0.006186 0.002064 0.012265
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12 0.130357 -0.079374 -0.008028
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13 -0.079374 0.325498 0.022588
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14 -0.008028 0.022588 0.104435
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$bmatrix
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10 15
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0 1 2 3 4 5
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0 -1.000000 -0.000008 0.000000 1.000000 0.000008 -0.000000
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1 0.333329 0.551174 -0.764917 0.000000 0.000000 0.000000
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2 0.333329 0.386853 0.859789 0.000000 0.000000 0.000000
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3 0.333337 -0.938022 -0.094872 0.000000 0.000000 0.000000
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4 0.460973 -0.267485 -0.594505 -0.000002 0.200617 0.445879
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5 -0.460966 -0.648607 -0.065600 0.000000 0.000000 0.000000
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6 0.460966 0.648604 0.065599 0.000004 -0.486451 -0.049200
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7 -0.460971 0.267489 0.594507 0.000000 0.000000 0.000000
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8 -0.460971 0.381111 -0.528908 0.000000 0.000000 0.000000
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9 0.460974 -0.381107 0.528907 -0.000002 0.285833 -0.396680
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6 7 8 9 10 11
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0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1 -0.333329 -0.551174 0.764917 0.000000 0.000000 0.000000
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2 0.000000 0.000000 0.000000 -0.333329 -0.386853 -0.859789
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3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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4 0.000000 0.000000 0.000000 -0.460972 0.066868 0.148626
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5 0.230483 0.295898 0.313652 0.230483 0.352709 -0.248053
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6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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7 0.230487 -0.391173 -0.181427 0.000000 0.000000 0.000000
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8 0.000000 0.000000 0.000000 0.230487 -0.419578 0.099428
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9 -0.460972 0.095274 -0.132227 0.000000 0.000000 0.000000
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12 13 14
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0 0.000000 0.000000 0.000000
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1 0.000000 0.000000 0.000000
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2 0.000000 0.000000 0.000000
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3 -0.333337 0.938022 0.094872
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4 0.000000 0.000000 0.000000
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5 0.000000 0.000000 0.000000
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6 -0.460970 -0.162152 -0.016400
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7 0.230484 0.123684 -0.413080
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8 0.230484 0.038468 0.429480
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9 0.000000 0.000000 0.000000
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