Vitor Hideyoshi
0d877e3dce
This commit adds the functions responsible for creating Dice inputs and calling dice it self, the original functions were removed from the Dice.py file and added to SetGlobals' Internal and Dice classes Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>
52 lines
3.2 KiB
Plaintext
52 lines
3.2 KiB
Plaintext
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31 PHENOL BLUE geom/chg MP2/aug-cc-pVTZ Charge MK LJ OPLSAA
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1 6 -4.400337 0.665513 0.414312 -0.38759300 0.0700 3.5500
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1 6 -4.499567 -0.672788 -0.153273 0.80400100 0.0700 3.5500
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1 6 -3.256300 -1.289216 -0.613514 -0.33849100 0.0700 3.5500
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1 6 -2.058491 -0.668069 -0.486739 -0.22078300 0.0700 3.5500
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1 6 -1.971143 0.651479 0.105111 0.56352700 0.0700 3.5500
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1 6 -3.206008 1.296843 0.497122 -0.14537200 0.0700 3.5500
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2 8 -5.594533 -1.253085 -0.287655 -0.71446100 0.2100 2.9600
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3 7 -0.874044 1.358704 0.276359 -0.72179200 0.1700 3.2500
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4 6 0.387854 0.815120 0.144104 0.60712300 0.0700 3.5500
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4 6 1.407755 1.658002 -0.332615 -0.29547600 0.0700 3.5500
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4 6 0.759497 -0.468150 0.587914 -0.34666100 0.0700 3.5500
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4 6 2.710211 1.215186 -0.461194 -0.29854600 0.0700 3.5500
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4 6 2.073539 -0.898835 0.508310 -0.23428400 0.0700 3.5500
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4 6 3.080760 -0.089365 -0.061116 0.29465100 0.0700 3.5500
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5 7 4.372382 -0.539792 -0.201825 -0.19049700 0.1700 3.2500
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6 6 5.419802 0.438244 -0.438362 -0.21318300 0.0660 3.5000
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6 6 4.763609 -1.735216 0.522254 -0.22542000 0.0660 3.5000
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7 1 6.366998 -0.085365 -0.519616 0.10984000 0.0300 2.5000
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7 1 5.251961 0.966123 -1.374211 0.07714000 0.0300 2.5000
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7 1 5.495169 1.174115 0.367485 0.12575800 0.0300 2.5000
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7 1 4.158375 -2.584419 0.214461 0.08322900 0.0300 2.5000
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7 1 5.796953 -1.962538 0.280411 0.11536100 0.0300 2.5000
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7 1 4.674161 -1.617074 1.606614 0.12144000 0.0300 2.5000
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7 1 0.028134 -1.095538 1.080074 0.17943400 0.0300 2.4200
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7 1 2.318762 -1.865762 0.919126 0.17725000 0.0300 2.4200
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7 1 3.451018 1.898797 -0.846692 0.19884400 0.0300 2.4200
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7 1 1.147588 2.669090 -0.614979 0.17338800 0.0300 2.4200
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7 1 -3.119300 2.296790 0.900595 0.15153400 0.0300 2.4200
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7 1 -5.315819 1.136106 0.744794 0.20528900 0.0300 2.4200
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7 1 -3.338131 -2.250367 -1.102310 0.18436700 0.0300 2.4200
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7 1 -1.163740 -1.117915 -0.893805 0.16038200 0.0300 2.4200
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16 PLACEHOLDER
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1 6 0.672026 -2.823446 0.002631 -0.11500000 0.0700 3.5500
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1 6 2.072026 -2.823446 0.002631 -0.11500000 0.0700 3.5500
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1 6 2.768235 -1.617645 0.002633 -0.11500000 0.0700 3.5500
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1 6 2.068235 -0.405210 0.002635 -0.11500000 0.0700 3.5500
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1 14 0.675894 -0.405219 0.002635 0.15000000 0.0700 3.5500
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1 104 -0.024198 -1.617602 0.002633 -0.11500000 0.0700 3.5500
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2 1 0.132026 -3.758753 0.002629 0.11500000 0.0300 2.4200
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2 1 2.612026 -3.758753 0.002629 0.11500000 0.0300 2.4200
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2 1 2.608235 0.530098 0.002636 0.11500000 0.0300 2.4200
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2 1 -1.104198 -1.617602 0.002633 0.11500000 0.0300 2.4200
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3 8 -0.004114 0.772571 0.002637 -0.58500000 0.1700 3.0700
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3 1 0.619778 1.502200 0.002638 0.43500000 0.0000 0.0000
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4 6 4.278235 -1.617645 0.002633 0.11500000 0.1700 3.8000
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4 1 4.634902 -0.743994 0.507036 0.00000000 0.0000 0.0000
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4 1 4.634902 -2.491297 0.507036 0.00000000 0.0000 0.0000
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4 1 4.634902 -1.617645 -1.006173 0.00000000 0.0000 0.0000
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