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22 lines
1.2 KiB
Plaintext
22 lines
1.2 KiB
Plaintext
20
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Twisted PP,^1A_1,CCSD(T),cc-pVTZ
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C 0.00000000 0.00000000 0.42520295
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C 1.20691269 0.00000000 1.11559386
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C -1.20691269 0.00000000 1.11559386
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C 0.00000000 0.00000000 3.20200384
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C 1.20510563 0.00000000 2.50609515
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C -1.20510563 0.00000000 2.50609515
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C 0.00000000 1.11918911 -1.78961365
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C 0.00000000 -1.11918911 -1.78961365
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C 0.00000000 0.71050199 -3.10225163
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C 0.00000000 -0.71050199 -3.10225163
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N 0.00000000 0.00000000 -0.99387318
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H 2.13024571 0.00000000 0.55987826
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H -2.13024571 0.00000000 0.55987826
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H 2.13954933 0.00000000 3.04289276
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H -2.13954933 0.00000000 3.04289276
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H 0.00000000 0.00000000 4.27947025
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H 0.00000000 2.09711395 -1.34938059
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H 0.00000000 -2.09711395 -1.34938059
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H 0.00000000 1.35598096 -3.95900813
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H 0.00000000 -1.35598096 -3.95900813 |