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109 lines
4.0 KiB
109 lines
4.0 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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4 9
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1.74977302 0.10246095 -0.09677288 3.57882004 0.17158713 -0.04272671
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1.22282288 1.48394524 0.98347017
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1.74856683 0.10111637 -0.09782426 3.57219877 0.17628338 -0.03905449
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1.23065035 1.48059358 0.98084934
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1.74723144 0.09962851 -0.09898768 3.57099818 0.17806796 -0.03765905
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1.23318633 1.48029686 0.98061731
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1.74638369 0.09868381 -0.09972637 3.57071543 0.17893384 -0.03698198
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1.23431682 1.48037568 0.98067894
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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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$redundant_internals
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2 1 0 0 0
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1 0 0
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2 0 0
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1 0 2 0 0
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$energies
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4
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-76.3212379100696410
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-76.3212655904724357
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-76.3212690328680594
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-76.3212696812114473
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$gradients
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4 9
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-0.0004253922326744 -0.0005001819868337 -0.0003303905934972 0.0025973903065613
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-0.0010880141228024 -0.0008601520349792 -0.0021667166814798 0.0015671654932914
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0.0012271009412793
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0.0007834186175729 0.0008428236020004 0.0007251027461325 -0.0003236165648111
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-0.0004686022216160 -0.0003758718456999 -0.0004517894639538 -0.0003950351543238
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-0.0003081717188155
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0.0003983757946074 0.0004127842267320 0.0003916383200292 -0.0002984982162071
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-0.0001614364453191 -0.0001357999461145 -0.0000926555729789 -0.0002736661866776
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-0.0002137094933613
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0.0000160541345634 -0.0000138278483816 0.0000596139427747 -0.0000255751549404
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0.0000054195140033 -0.0000054104954291 0.0000159365342492 -0.0000150225127057
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-0.0000117004532667
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$redundant_coords
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4 3
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1.8311505801026724 1.8311472707494942 1.8147573140807562
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1.8261263372240049 1.8261247413604469 1.8060846250815792
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1.8264827030928774 1.8264814331491046 1.8015498668250125
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1.8271735622382301 1.8271728309768116 1.7990716639809692
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$redundant_gradients
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4 3
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0.0025276445547656 0.0025267987700943 0.0027615881197076
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-0.0003558507824992 -0.0003559310471405 0.0010632671904284
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-0.0003105383757455 -0.0003106763198600 0.0003530776201266
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-0.0000261697488893 -0.0000262085824290 -0.0000064837205582
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$hessian_approx
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9 9
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0 1 2 3 4 5
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0 0.572190 -0.058342 -0.045804 -0.500828 -0.043281 -0.033824
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1 -0.058342 0.322567 0.252024 -0.017583 -0.027909 -0.021805
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2 -0.045804 0.252024 0.196912 -0.014064 -0.021494 -0.016793
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3 -0.500828 -0.017583 -0.014064 0.530290 0.002073 0.001620
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4 -0.043281 -0.027909 -0.021494 0.002073 0.030371 0.023734
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5 -0.033824 -0.021805 -0.016793 0.001620 0.023734 0.018548
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6 -0.071094 0.076223 0.060101 -0.029696 0.041115 0.032133
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7 0.101880 -0.294370 -0.230307 0.015444 -0.002639 -0.002068
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8 0.079687 -0.230155 -0.180068 0.012133 -0.002116 -0.001658
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6 7 8
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0 -0.071094 0.101880 0.079687
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1 0.076223 -0.294370 -0.230155
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2 0.060101 -0.230307 -0.180068
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3 -0.029696 0.015444 0.012133
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4 0.041115 -0.002639 -0.002116
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5 0.032133 -0.002068 -0.001658
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6 0.100758 -0.117528 -0.091982
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7 -0.117528 0.296901 0.232186
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8 -0.091982 0.232186 0.181576
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$bmatrix
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3 9
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0 1 2 3 4 5
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0 -0.998445 -0.043920 -0.034340 0.998445 0.043920 0.034340
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1 0.280251 -0.756191 -0.591299 0.000000 0.000000 0.000000
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2 0.494849 0.551292 0.431077 0.030512 -0.430465 -0.336599
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6 7 8
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0 0.000000 0.000000 0.000000
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1 -0.280251 0.756191 0.591299
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2 -0.525362 -0.120827 -0.094478
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