Hi I’m getting allocation error and could not converge geometry in 0 iterations. My input file contains the following:
memory 500 mb
set basis 6-31g**
set optking { opt_coordinates = cartesian }
molecule chcl {
Cl 0.7796000000 0.2288000000 0.1645000000
C 0.9471000000 0.9465000000 0.3434000000
C 0.4471000000 0.5535000000 0.6566000000
C 0.0529000000 0.4465000000 0.1566000000
C 0.5529000000 0.0535000000 0.8434000000
C 0.9001000000 0.0666000000 0.6727000000
H 0.8700000000 0.8890000000 0.4120000000
H 0.3700000000 0.6110000000 0.5880000000
H 0.1300000000 0.3890000000 0.0880000000
H 0.6300000000 0.1110000000 0.9120000000
H 0.0120000000 0.8880000000 0.2660000000
H 0.5120000000 0.6120000000 0.7340000000
H 0.9880000000 0.3880000000 0.2340000000
H 0.4880000000 0.1120000000 0.7660000000
H 0.9160000000 0.0180000000 0.2470000000
H 0.4160000000 0.4820000000 0.7530000000
H 0.0840000000 0.5180000000 0.2530000000
H 0.5840000000 0.9820000000 0.7470000000
H 0.8180000000 0.0080000000 0.6950000000
H 0.3180000000 0.4920000000 0.3050000000
N 0.9955000000 0.9963000000 0.5575000000
O 0.1222000000 0.1085000000 0.1167000000
}
optimize(‘blyp’)