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A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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CMMDE/examples/xtb/xtbopt.log

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Added xTB Standalone Support
2 years ago
75
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C 0.57334006476161 -0.82885920819150 2.29625900846976
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H 1.47284754230381 -4.53407588716904 1.83312892770691
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H 0.45297146676330 -3.77106808706173 3.94695661527860
H -0.12784949607409 -1.38441983377053 4.23415041688339
C -1.26191758961343 -2.07799162186919 -1.15848794682121
C -1.16282189028415 -3.45445972064013 -1.18367605438811
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C -2.09502878664697 -2.16030679110124 1.09824528170072
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H -2.26408890665445 -4.11452117698624 1.94287009017710
C -1.33883216710316 2.03508731682728 1.98021151574903
C -3.37103706107927 0.75189230340145 2.07833608382620
C -3.66180776626739 1.32095661802116 3.30441230787677
C -2.79238463567688 2.24002712448863 3.87199828149766
C -1.63577288054921 2.60672846021230 3.20440752584637
H -0.44556655745351 2.32468487227072 1.43801697691082
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H -4.57339794338578 1.05270440984939 3.81867141407816
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H -0.96689201369058 3.33745468519148 3.63546370655770
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H 3.16599629338708 2.58219872717877 -4.54023766297062
75
energy: -110.830092138474 gnorm: 0.000528796768 xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54)
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P 1.41497771575524 -0.00714867347512 -0.22890953738001
P -1.75230087048645 0.38476234738698 -0.19668297223499
N 1.12155635089810 0.89187633675014 -2.75690744217788
C 2.11835491422073 1.37038386158506 -3.21126537312849
C 3.20663630914065 1.80577132901243 -3.79953027379204
H -0.56921926710232 2.03394294791625 -1.90183491699665
C -3.35640013119622 0.64531614208838 -1.03459197146712
C -2.19167612242653 1.08963352859401 1.42248337325409
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C 2.85047996028356 -0.77427535070777 -1.06988803483311
C 2.23102732464868 1.30430346941366 0.75445684312796
C 1.16406330793213 -1.24550160196729 1.10581770386264
C 2.04316351219274 2.62364545972164 0.35287949503565
C 2.63702909124270 3.66182348883229 1.04877405332241
C 3.42859346061043 3.38893750703839 2.15135772444828
C 3.62530705962588 2.07698351868867 2.55418868716394
C 3.03165096172695 1.03769919423120 1.86224563663885
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H 3.89417555723984 4.19615973742794 2.69785870871670
H 4.24648962834332 1.86275192050331 3.41225400171069
C -4.23740995036257 -0.38050985253466 -1.35113551420133
C -3.70054884330393 1.96209283734594 -1.32592360820539
C -4.91291283309764 2.25097092043514 -1.92029499987943
C -5.79091340973570 1.22487334433715 -2.23398191038373
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C 4.17459164421984 -0.43722555348943 -0.82745854672754
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C 1.47536951888857 -2.59063178695704 0.94909652223569
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C 0.57351087324393 -0.82840451515219 2.29613616207207
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H 1.47213748084837 -4.53388045729795 1.83316640970535
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H 0.45277013416650 -3.77045479265004 3.94709466183128
H -0.12759674051841 -1.38366996491308 4.23413644853449
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C -1.33899702123299 2.03521838306450 1.98025828619547
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C -3.66175048524124 1.32060694174914 3.30460326900669
C -2.79271695562988 2.24020879401778 3.87191884869224
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H -0.44586719979463 2.32505703036032 1.43797870721434
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