Ec/output/MP5/triazine_MP5.inp
2020-11-06 00:00:20 +01:00

18 lines
608 B
Plaintext

%nproc=8
%mem=120gb
#p MP5/cc-pvdz pop=full unit=au
triazine
0 1
C 0.00000000 -2.11414732 -1.22060353
C 0.00000000 0.00000000 2.44120705
C 0.00000000 2.11414732 -1.22060353
N 0.00000000 -2.24624733 1.29687150
N 0.00000000 2.24624733 1.29687150
N 0.00000000 0.00000000 -2.59374300
H 0.00000000 3.88296710 -2.24183210
H 0.00000000 -3.88296710 -2.24183210
H 0.00000000 0.00000000 4.48366420