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103 lines
2.6 KiB
103 lines
2.6 KiB
2 years ago
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#
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# Number of atoms
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#
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22
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#
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# The current total energy in Eh
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#
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-24.300689883530
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#
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# The current gradient in Eh/bohr
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#
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-0.000078011731
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0.000077990155
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-0.000172228341
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0.000077300972
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-0.000042371283
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0.000161175655
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-0.000052245246
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-0.000103228073
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0.000049462422
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0.000001820626
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0.000105051957
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0.000094782729
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0.000086221104
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-0.000080609774
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-0.000172014815
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-0.000078903466
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0.000042802807
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0.000160254314
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0.000050604245
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0.000099415702
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0.000049911283
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-0.000002512022
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-0.000100677629
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0.000095940374
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0.000056324030
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-0.000026054592
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0.000017365028
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-0.000013951222
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-0.000000307285
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-0.000009022819
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0.000004009247
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0.000094374895
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-0.000051467186
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-0.000008807355
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-0.000037453860
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-0.000046442953
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0.000063131670
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-0.000001043091
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-0.000026363600
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0.000023364226
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0.000005993197
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-0.000031768002
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-0.000049385865
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-0.000001522204
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0.000014911885
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0.000012879917
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-0.000000298953
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-0.000007152993
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-0.000062772195
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0.000028037742
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0.000014978945
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-0.000006117115
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-0.000093207811
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-0.000053946988
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0.000010826250
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0.000036672974
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-0.000043812282
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-0.000063088326
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0.000003364246
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-0.000026478385
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-0.000022753307
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-0.000009224066
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-0.000032077644
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0.000052065564
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0.000002294948
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0.000013993374
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#
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# The atomic numbers and current coordinates in Bohr
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#
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6 -3.1707575 0.2177972 1.6020414
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6 -2.8099636 -1.9153359 -0.2995915
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6 -0.1693597 -1.4539744 -1.3830761
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6 1.9809828 -2.5062842 0.2758215
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6 3.1608987 -0.2282573 1.6062985
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6 2.8030447 1.9100763 -0.2900301
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6 0.1641039 1.4516803 -1.3788482
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6 -1.9888064 2.4994425 0.2795973
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1 -2.1624375 -0.2154170 3.3453092
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1 -5.1516399 0.5292905 2.0710045
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1 -4.2110958 -1.7429666 -1.8049678
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1 -3.0006371 -3.7835331 0.5439859
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1 -0.0290829 -2.2380751 -3.2862394
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1 3.3966523 -3.4147175 -0.9171384
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1 1.2960176 -3.9106360 1.6159815
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1 5.1410759 -0.5410329 2.0774044
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1 2.1499317 0.2001714 3.3492010
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1 4.2064587 1.7419051 -1.7937487
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1 2.9924414 3.7759296 0.5590142
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1 0.0267864 2.2409994 -3.2800674
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1 -3.4027000 3.4110120 -0.9131000
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1 -1.3059498 3.9002107 1.6245537
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