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91 lines
2.6 KiB
91 lines
2.6 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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5 6
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1.86498962 -0.17461069 -0.01668628 4.28761852 -0.17461069 -0.01668628
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1.92904409 -0.17461069 -0.01668628 4.22356405 -0.17461069 -0.01668628
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1.94530163 -0.17461069 -0.01668628 4.20730651 -0.17461069 -0.01668628
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1.94090974 -0.17461069 -0.01668628 4.21169840 -0.17461069 -0.01668628
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1.94110955 -0.17461069 -0.01668628 4.21149859 -0.17461069 -0.01668628
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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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$redundant_internals
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1 0 0 0 0
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1 0 0
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$energies
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5
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-150.0735671197928411
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-150.0814796331173113
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-150.0816905296451864
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-150.0817207523842285
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-150.0817208238475189
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$gradients
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5 6
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-0.0970701356891092 0.0000000037705223 -0.0000000020745829 0.0970701396000397
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0.0000000041241647 0.0000000045418583
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-0.0196664709248346 0.0000000000788218 -0.0000000002131847 0.0196664777184270
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0.0000000059598546 0.0000000058290589
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0.0072800276715361 0.0000000014684576 0.0000000012614792 -0.0072800235313076
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-0.0000000014076424 0.0000000011235850
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-0.0003470003285211 0.0000000013188094 0.0000000005114984 0.0003470040777374
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-0.0000000019503669 -0.0000000003265739
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-0.0000089794375978 0.0000000016304541 0.0000000005607051 0.0000089823666367
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-0.0000000013571736 0.0000000007610567
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$redundant_coords
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5 1
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2.4226289036870434
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2.2945199680204644
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2.2620048732196394
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2.2707886655429821
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2.2703890347982991
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$redundant_gradients
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5 1
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0.0970701376445745
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0.0196664743216308
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-0.0072800256014219
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0.0003470022031292
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0.0000089809021172
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$hessian_approx
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6 6
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0 1 2 3 4 5
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0 0.845855 0.000001 0.000000 -0.845857 0.000001 0.000003
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1 0.000001 0.000000 0.000000 -0.000001 0.000000 0.000000
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2 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
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3 -0.845857 -0.000001 -0.000000 0.845859 -0.000001 -0.000003
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4 0.000001 0.000000 0.000000 -0.000001 0.000000 0.000000
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5 0.000003 0.000000 0.000000 -0.000003 0.000000 0.000000
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$bmatrix
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1 6
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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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