- or download this
#!/usr/bin/perl
# 2017.02.07
...
close(F1);
close(F2);
- or download this
Atom QA DA(alpha) DA(beta) DA(total)
1 1.0000 2.2238 2.6173 2.3812
...
2 -0.1098 2.2233 2.2233 2.2233
3 -0.1098 2.2233 2.2233 2.2233
4 -0.1098 2.2233 2.2233 2.2233
- or download this
Molecule 01-Carbon-Energy.log
Energy: -37.7131454546
...
3 1 -0.939164 -0.542227 0.000000
4 1 0.939164 -0.542227 0.000000
Atom QA DA(alpha) DA(beta) DA(total)
- or download this
Molecule 01-Carbon-Energy.log
Energy: -37.7131454546
...
2 -0.1098 2.2233 2.2233 2.2233
3 -0.1098 2.2233 2.2233 2.2233
4 -0.1098 2.2233 2.2233 2.2233