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164 lines
7.9 KiB
164 lines
7.9 KiB
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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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2.04343646 0.01436192 -0.10898051 4.10739534 0.01436192 -0.10898051 |
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1.35546276 -1.71460521 -1.00187610 1.35546276 1.65211197 -1.15985721 |
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1.35546276 0.10557900 1.83481069 |
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2.04343967 0.01436169 -0.10897811 4.08870968 0.01436140 -0.10897794 |
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1.36168937 -1.69895293 -0.99378816 1.36168820 1.63728866 -1.15034321 |
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1.36169316 0.10475077 1.81720379 |
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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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-4.1749622746000004 |
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-4.1752184657600004 |
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$gradients |
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2 15 |
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-0.0000027237402491 0.0000009055849060 -0.0000045036918425 0.0066850327139670 |
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-0.0000000128429471 0.0000000429975382 -0.0022271417384441 -0.0055988379425084 |
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-0.0028917823384703 -0.0022266800732117 0.0053020999133069 -0.0034021890286689 |
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-0.0022284871620621 0.0002958452872427 0.0062984320614436 |
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-0.0000014689200597 -0.0000000157660643 -0.0000006791707265 0.0000996228353456 |
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-0.0000000394162944 0.0000001497536543 -0.0000326730807549 -0.0000832383325001 |
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-0.0000429775476854 -0.0000327422892486 0.0000787866018682 -0.0000504268024661 |
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-0.0000327385452824 0.0000045069129906 0.0000939337672237 |
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$redundant_coords |
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2 10 |
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2.0639588834687914 2.0639519613533284 2.0639464339390048 2.0639652580405210 |
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1.9106288946628478 1.9106389436484166 1.9106256701758297 1.9106409759530147 |
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1.9106369851142126 1.9106279478342456 |
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2.0452700021564585 2.0452675367835860 2.0452672912719820 2.0452689824858208 |
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1.9106311779257061 1.9106375463835974 1.9106280688821338 1.9106370527819074 |
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1.9106352979872205 1.9106302734942926 |
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$redundant_gradients |
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2 10 |
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0.0066850327139130 0.0066835283436158 0.0066817106722720 0.0066875948836927 |
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-0.0000006635796614 0.0000004060832243 -0.0000006971267820 0.0000011401757562 |
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0.0000004903233036 -0.0000006759003207 |
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0.0000996228353639 0.0000992121066925 0.0000991067123777 0.0000995762850254 |
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-0.0000002579574591 0.0000005043352479 -0.0000006148771991 0.0000004846745930 |
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0.0000002513029945 -0.0000003674876596 |
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$hessian_approx |
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15 15 |
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0 1 2 3 4 5 |
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0 0.839467 -0.000001 0.000004 -0.357182 0.000000 0.000001 |
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1 -0.000001 0.839484 -0.000001 0.000000 -0.136201 -0.000000 |
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2 0.000004 -0.000001 0.839475 0.000009 -0.000000 -0.136200 |
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3 -0.357182 0.000000 0.000009 0.355990 0.000000 -0.000002 |
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4 0.000000 -0.136201 -0.000000 0.000000 0.102151 -0.000000 |
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5 0.000001 -0.000000 -0.136200 -0.000002 -0.000000 0.102150 |
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6 -0.160762 -0.061710 -0.031873 0.000397 -0.057048 -0.029460 |
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7 -0.061727 -0.291289 -0.080098 0.001012 0.017920 0.009256 |
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8 -0.031878 -0.080092 -0.177570 0.000522 0.009255 0.004780 |
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9 -0.160763 0.058455 -0.037512 0.000397 0.054038 -0.034673 |
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10 0.058471 -0.275360 0.089298 -0.000957 0.016080 -0.010319 |
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11 -0.037520 0.089291 -0.193503 0.000613 -0.010318 0.006621 |
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12 -0.160759 0.003256 0.069372 0.000397 0.003010 0.064136 |
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13 0.003257 -0.136634 -0.009199 -0.000055 0.000050 0.001063 |
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14 0.069394 -0.009198 -0.332203 -0.001142 0.001063 0.022648 |
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6 7 8 9 10 11 |
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0 -0.160762 -0.061727 -0.031878 -0.160763 0.058471 -0.037520 |
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1 -0.061710 -0.291289 -0.080092 0.058455 -0.275360 0.089291 |
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2 -0.031873 -0.080098 -0.177570 -0.037512 0.089298 -0.193503 |
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3 0.000397 0.001012 0.000522 0.000397 -0.000957 0.000613 |
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4 -0.057048 0.017920 0.009255 0.054038 0.016080 -0.010318 |
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5 -0.029460 0.009256 0.004780 -0.034673 -0.010319 0.006621 |
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6 0.130359 0.070887 0.036609 0.015003 0.019831 0.020309 |
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7 0.070887 0.280288 0.091995 -0.017843 -0.021784 -0.024244 |
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8 0.036609 0.091995 0.149662 0.022076 0.029105 0.029887 |
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9 0.015003 -0.017843 0.022076 0.130360 -0.067148 0.043087 |
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10 0.019831 -0.021784 0.029105 -0.067148 0.261992 -0.102564 |
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11 0.020309 -0.024244 0.029887 0.043087 -0.102564 0.167965 |
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12 0.015003 0.007671 -0.027328 0.015003 -0.010197 -0.026489 |
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13 0.028040 0.014866 -0.050263 -0.027502 0.019072 0.047835 |
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14 0.004415 0.003091 -0.006760 0.007023 -0.005520 -0.010970 |
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12 13 14 |
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0 -0.160759 0.003257 0.069394 |
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1 0.003256 -0.136634 -0.009198 |
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2 0.069372 -0.009199 -0.332203 |
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3 0.000397 -0.000055 -0.001142 |
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4 0.003010 0.000050 0.001063 |
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5 0.064136 0.001063 0.022648 |
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6 0.015003 0.028040 0.004415 |
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7 0.007671 0.014866 0.003091 |
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8 -0.027328 -0.050263 -0.006760 |
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9 0.015003 -0.027502 0.007023 |
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10 -0.010197 0.019072 -0.005520 |
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11 -0.026489 0.047835 -0.010970 |
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12 0.130356 -0.003739 -0.079690 |
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13 -0.003739 0.102647 0.010564 |
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14 -0.079690 0.010564 0.327284 |
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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 0.000000 -0.000000 1.000000 -0.000000 0.000000 |
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1 0.333331 0.837697 0.432613 0.000000 0.000000 0.000000 |
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2 0.333331 -0.793504 0.509158 0.000000 0.000000 0.000000 |
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3 0.333329 -0.044194 -0.941774 0.000000 0.000000 0.000000 |
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4 0.460972 0.548671 -0.352060 -0.000000 -0.411504 0.264045 |
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5 -0.460970 -0.030558 -0.651197 0.000000 0.000000 0.000000 |
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6 0.460971 0.030558 0.651192 0.000000 -0.022919 -0.488396 |
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7 -0.460968 -0.548675 0.352064 0.000000 0.000000 0.000000 |
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8 -0.460967 0.579233 0.299136 0.000000 0.000000 0.000000 |
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9 0.460971 -0.579229 -0.299132 0.000000 0.434422 0.224349 |
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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 -0.333331 -0.837697 -0.432613 0.000000 0.000000 0.000000 |
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2 0.000000 0.000000 0.000000 -0.333331 0.793504 -0.509158 |
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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 -0.460971 -0.137167 0.088015 |
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5 0.230485 -0.266696 0.338830 0.230485 0.297254 0.312367 |
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6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 |
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7 0.230483 0.121891 -0.413613 0.000000 0.000000 0.000000 |
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8 0.000000 0.000000 0.000000 0.230483 -0.160088 -0.400382 |
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9 -0.460971 0.144806 0.074783 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 -0.333329 0.044194 0.941774 |
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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 -0.460972 -0.007639 -0.162796 |
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7 0.230484 0.426784 0.061549 |
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8 0.230484 -0.419145 0.101246 |
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9 0.000000 0.000000 0.000000 |
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