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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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1.96960486 -0.10334912 -0.13657051 4.03356374 -0.10333023 -0.13657051
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1.28163116 -1.23382109 1.44730345 1.28163116 -0.90977085 -1.90750846
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1.28163116 1.83356347 0.05053128
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1.96960809 -0.10334555 -0.13656646 4.01487809 -0.10333190 -0.13656706
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1.28786237 -1.22358138 1.43296133 1.28785515 -0.90247073 -1.89148051
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1.28785837 1.81602174 0.04883795
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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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-4.1749622801599999
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-4.1752184657600004
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$gradients
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2 15
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-0.0000027886034344 -0.0000043518393354 -0.0000060472176322 0.0066850309380137
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0.0000008881278605 0.0000000440083344 -0.0022284396811313 -0.0036618597626871
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0.0051310474440805 -0.0022260362495245 -0.0026101268472735 -0.0057316617241839
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-0.0022277664039233 0.0062754503214355 0.0006066174894011
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-0.0000014682870466 -0.0000014527480153 -0.0000014099279061 0.0000996253756442
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0.0000005969356365 0.0000001706562852 -0.0000329859920495 -0.0000541783471346
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0.0000765887541975 -0.0000326545594519 -0.0000386826222359 -0.0000848435517582
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-0.0000325165370961 0.0000937167817493 0.0000094940691815
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$redundant_coords
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2 10
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2.0639588835553004 2.0639601244554804 2.0639392030244004 2.0639634897792400
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1.9106339276550293 1.9106418999213668 1.9106168596569035 1.9106313676756239
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1.9106434938538384 1.9106318685398802
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2.0452700066184040 2.0452684490353756 2.0452656178615110 2.0452697281465047
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1.9106345549334645 1.9106391086153649 1.9106230642023705 1.9106310752882207
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1.9106396714048268 1.9106319429665910
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$redundant_gradients
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2 10
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0.0066850309457483 0.0066860158599383 0.0066798162630520 0.0066867184136725
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-0.0000001823075762 0.0000008112283392 -0.0000018032042837 0.0000000849723980
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0.0000011109061823 -0.0000000216333131
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0.0000996253795746 0.0000994435536643 0.0000987977985070 0.0000996471539910
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0.0000001372361801 0.0000006886868494 -0.0000012431323971 -0.0000002458445154
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0.0000007916373290 -0.0000001286033218
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$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 0.000006 0.000005 -0.357182 -0.000002 0.000000
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1 0.000006 0.839472 0.000006 0.000017 -0.136199 -0.000001
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2 0.000005 0.000006 0.839488 0.000019 -0.000001 -0.136202
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3 -0.357182 0.000017 0.000019 0.355990 -0.000006 -0.000002
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4 -0.000002 -0.136199 -0.000001 -0.000006 0.102150 0.000001
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5 0.000000 -0.000001 -0.136202 -0.000002 0.000001 0.102151
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6 -0.160760 -0.040355 0.056523 0.000401 -0.037297 0.052261
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7 -0.040361 -0.202511 0.092879 0.000658 0.007665 -0.010732
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8 0.056545 0.092904 -0.266334 -0.000931 -0.010740 0.015038
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9 -0.160765 -0.028791 -0.063217 0.000397 -0.026605 -0.058433
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10 -0.028793 -0.169952 -0.074101 0.000470 0.003901 0.008562
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11 -0.063228 -0.074110 -0.298935 0.001031 0.008569 0.018804
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12 -0.160758 0.069124 0.006671 0.000393 0.063911 0.006174
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13 0.069149 -0.330810 -0.018783 -0.001140 0.022483 0.002170
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14 0.006679 -0.018798 -0.138016 -0.000116 0.002171 0.000210
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6 7 8 9 10 11
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0 -0.160760 -0.040361 0.056545 -0.160765 -0.028793 -0.063228
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1 -0.040355 -0.202511 0.092904 -0.028791 -0.169952 -0.074110
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2 0.056523 0.092879 -0.266334 -0.063217 -0.074101 -0.298935
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3 0.000401 0.000658 -0.000931 0.000397 0.000470 0.001031
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4 -0.037297 0.007665 -0.010740 -0.026605 0.003901 0.008569
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5 0.052261 -0.010732 0.015038 -0.058433 0.008562 0.018804
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6 0.130354 0.046348 -0.064932 0.015002 0.022930 -0.016732
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7 0.046348 0.178307 -0.106695 0.019305 0.029523 -0.021703
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8 -0.064932 -0.106695 0.251633 0.020811 0.031642 -0.021418
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9 0.015002 0.019305 0.020811 0.130362 0.033066 0.072612
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10 0.022930 0.029523 0.031642 0.033066 0.140910 0.085110
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11 -0.016732 -0.021703 -0.021418 0.072612 0.085110 0.289060
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12 0.015003 -0.025951 -0.011493 0.015004 -0.027673 0.006316
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13 0.008375 -0.012984 -0.007111 0.003025 -0.004381 0.002136
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14 -0.027120 0.046252 0.021081 0.028226 -0.051213 0.012490
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12 13 14
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0 -0.160758 0.069149 0.006679
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1 0.069124 -0.330810 -0.018798
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2 0.006671 -0.018783 -0.138016
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3 0.000393 -0.001140 -0.000116
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4 0.063911 0.022483 0.002171
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5 0.006174 0.002170 0.000210
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6 0.015003 0.008375 -0.027120
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7 -0.025951 -0.012984 0.046252
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8 -0.011493 -0.007111 0.021081
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9 0.015004 0.003025 0.028226
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10 -0.027673 -0.004381 -0.051213
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11 0.006316 0.002136 0.012490
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12 0.130359 -0.079410 -0.007668
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13 -0.079410 0.325693 0.021588
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14 -0.007668 0.021588 0.104236
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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 -0.000007 0.000000 1.000000 0.000007 -0.000000
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1 0.333328 0.547721 -0.767395 0.000000 0.000000 0.000000
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2 0.333332 0.390720 0.858037 0.000000 0.000000 0.000000
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3 0.333330 -0.938442 -0.090650 0.000000 0.000000 0.000000
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4 0.460973 -0.270161 -0.593296 -0.000001 0.202623 0.444971
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5 -0.460970 -0.648895 -0.062676 0.000000 0.000000 0.000000
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6 0.460968 0.648889 0.062680 0.000003 -0.486668 -0.047010
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7 -0.460964 0.270166 0.593299 0.000000 0.000000 0.000000
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8 -0.460971 0.378729 -0.530618 0.000000 0.000000 0.000000
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9 0.460974 -0.378720 0.530618 -0.000002 0.284042 -0.397964
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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 -0.333328 -0.547721 0.767395 0.000000 0.000000 0.000000
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2 0.000000 0.000000 0.000000 -0.333332 -0.390720 -0.858037
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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 0.067538 0.148325
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5 0.230485 0.297307 0.312315 0.230484 0.351587 -0.249639
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6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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7 0.230482 -0.391988 -0.179665 0.000000 0.000000 0.000000
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8 0.000000 0.000000 0.000000 0.230485 -0.419128 0.101316
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9 -0.460972 0.094677 -0.132654 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 -0.333330 0.938442 0.090650
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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 -0.460971 -0.162221 -0.015670
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7 0.230482 0.121822 -0.413634
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8 0.230486 0.040398 0.429302
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9 0.000000 0.000000 0.000000
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