|
PULAY CHARGE=2 PM7 Nb6Cl12, dication H=-4.5 HR=PW91D Nb 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 Nb 2.97933581 +1 0.0000000 +0 0.0000000 +0 1 0 0 Nb 2.97813782 +1 92.8197728 +1 0.0000000 +0 2 1 0 Nb 3.05331846 +1 88.7361668 +1 -0.0360157 +1 3 2 1 Nb 2.97621759 +1 61.5700516 +1 -55.4585726 +1 2 1 3 Nb 2.97737092 +1 61.6166450 +1 110.8656552 +1 2 1 5 Cl 2.54749548 +1 106.5903392 +1 -140.2921421 +1 2 1 6 Cl 2.44128156 +1 97.6308240 +1 -95.4603414 +1 4 3 2 Cl 2.44446805 +1 95.5558745 +1 -167.2121083 +1 4 3 8 Cl 2.54603161 +1 84.5821283 +1 -168.9077431 +1 2 1 7 Cl 2.47043621 +1 99.9113033 +1 -91.2200620 +1 3 2 4 Cl 2.53264415 +1 98.3318757 +1 -178.3713559 +1 3 2 11 Cl 2.47189592 +1 99.7722155 +1 -91.3809901 +1 1 2 3 Cl 2.53299440 +1 98.3313372 +1 -178.2078713 +1 1 2 13 Cl 2.50536941 +1 54.4690136 +1 70.7938896 +1 3 2 12 Cl 2.44153100 +1 54.3950343 +1 84.2033143 +1 4 3 9 Cl 2.56522261 +1 139.1909967 +1 -92.2620624 +1 1 2 14 Cl 2.50350988 +1 54.5049448 +1 163.2295631 +1 1 2 17