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3B1 CH2 cc-pVDZ/ROHF-CCSD Geometry Optimization CCSD FIRST
3 -39.0327253936
6.0000000000 -0.0000000000 -0.0000000000 -0.1735990917
1.0000000000 0.0000000000 1.6923007780 1.0335073221
1.0000000000 0.0000000000 -1.6923007780 1.0335073221
0.0000000000 0.0000000000 -0.0358295874
0.0000000000 -0.0153883645 0.0179147937
0.0000000000 0.0153883645 0.0179147937
3B1 CH2 cc-pVDZ/ROHF-CCSD Geometry Optimization CCSD FIRST
3 -39.0413256345
6.0000000000 0.0000000000 0.0000000000 -0.1349440921
1.0000000000 0.0000000000 1.8619357511 0.8033780932
1.0000000000 0.0000000000 -1.8619357511 0.8033780932
0.0000000000 0.0000000000 -0.0127516112
0.0000000000 0.0025297905 0.0063758056
0.0000000000 -0.0025297905 0.0063758056
3B1 CH2 cc-pVDZ/ROHF-CCSD Geometry Optimization CCSD FIRST
3 -39.0418585451
6.0000000000 0.0000000000 0.0000000000 -0.1232048793
1.0000000000 0.0000000000 1.8807793569 0.7334896955
1.0000000000 0.0000000000 -1.8807793569 0.7334896955
0.0000000000 0.0000000000 -0.0013925211
0.0000000000 -0.0007592219 0.0006962605
0.0000000000 0.0007592219 0.0006962605
3B1 CH2 cc-pVDZ/ROHF-CCSD Geometry Optimization CCSD FIRST
3 -39.0418786834
6.0000000000 0.0000000000 0.0000000000 -0.1206559490
1.0000000000 0.0000000000 1.8890472046 0.7183148574
1.0000000000 0.0000000000 -1.8890472046 0.7183148574
0.0000000000 0.0000000000 -0.0001090293
0.0000000000 -0.0000747632 0.0000545147
0.0000000000 0.0000747632 0.0000545147
3B1 CH2 cc-pVDZ/ROHF-CCSD Geometry Optimization CCSD FIRST
3 -39.0418788320
6.0000000000 0.0000000000 0.0000000000 -0.1204234125
1.0000000000 0.0000000000 1.8898306697 0.7169304711
1.0000000000 0.0000000000 -1.8898306697 0.7169304711
0.0000000000 0.0000000000 -0.0000023706
0.0000000000 -0.0000009343 0.0000011853
0.0000000000 0.0000009343 0.0000011853
3B1 CH2 cc-pVDZ/ROHF-CCSD Geometry Optimization CCSD FIRST
3 -39.0418788319
6.0000000000 0.0000000000 0.0000000000 -0.1204189696
1.0000000000 0.0000000000 1.8898442074 0.7169040207
1.0000000000 0.0000000000 -1.8898442074 0.7169040207
0.0000000000 0.0000000000 -0.0000000137
0.0000000000 0.0000000113 0.0000000068
0.0000000000 -0.0000000113 0.0000000068
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