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CCL gaussian.input |
$ RunGauss #hf/sto-3g opt gfinput iop(6/7=1) benzene sto3g demonstration 0 1 x x 1 1.0 c 2 cx 1 90.0 c 2 cx 1 90.0 3 60.0 c 2 cx 1 90.0 3 120.0 c 2 cx 1 90.0 3 180.0 c 2 cx 1 90.0 3 240.0 c 2 cx 1 90.0 3 300.0 h 2 hx 1 90.0 3 0.0 h 2 hx 1 90.0 3 60.0 h 2 hx 1 90.0 3 120.0 h 2 hx 1 90.0 3 180.0 h 2 hx 1 90.0 3 240.0 h 2 hx 1 90.0 3 300.0 cx 1.200 hx 2.300 |
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