|
CHARGE=-3 GNORM=0.3 PM7 Sc(III)(CN)6 I=-3.04 IR=PW91D H=203.0 HR=PW91D Sc 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 C 2.43682405 +1 0.0000000 +0 0.0000000 +0 1 0 0 N 1.15808831 +1 179.9974233 +1 0.0000000 +0 2 1 0 C 2.43682491 +1 179.7373621 +1 -13.2305275 +1 1 2 3 N 1.15808673 +1 179.9801076 +1 -167.4574556 +1 4 1 2 C 2.43680305 +1 90.0791818 +1 -120.9380812 +1 1 2 3 N 1.15808141 +1 135.0327976 +1 179.8824936 +1 6 2 1 C 2.43682533 +1 90.0051616 +1 -179.6459784 +1 1 2 6 N 1.15809378 +1 135.0086966 +1 -179.8726853 +1 8 2 1 C 2.43682648 +1 90.0759537 +1 89.8451499 +1 1 2 8 N 1.15807930 +1 135.0189549 +1 -179.9675168 +1 10 2 1 C 2.43684814 +1 89.8397965 +1 179.9208588 +1 1 2 10 N 1.15809820 +1 134.9379733 +1 179.9948326 +1 12 2 1