| $CONTRL SCFTYP=RHF RUNTYP=ENERGY DFTTYP=B3LYPV3 MAXIT=50 MULT=1 $END | |
| $SYSTEM TIMLIM=525600 MWORDS=100 $END | |
| $BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 $END | |
| $SCF DIRSCF=.TRUE. $END | |
| $DATA | |
| Coumarin | |
| C1 | |
| C 6.0 2.36439 0.71434 0.00000 | |
| C 6.0 2.30658 -0.68323 0.00000 | |
| C 6.0 1.08599 -1.33517 0.00000 | |
| C 6.0 -0.10502 -0.59595 0.00000 | |
| C 6.0 1.20498 1.47089 0.00000 | |
| C 6.0 -0.03334 0.80782 0.00000 | |
| C 6.0 -2.51363 -0.47032 0.00000 | |
| O 8.0 -1.15264 1.60759 -0.00000 | |
| C 6.0 -2.38835 0.99264 -0.00000 | |
| C 6.0 -1.40557 -1.23132 -0.00000 | |
| O 8.0 -3.24662 1.84808 -0.00000 | |
| H 1.0 3.33882 1.21501 0.00000 | |
| H 1.0 3.23580 -1.26266 0.00000 | |
| H 1.0 1.03958 -2.43017 0.00000 | |
| H 1.0 1.24605 2.56639 0.00000 | |
| H 1.0 -3.52592 -0.88759 -0.00000 | |
| H 1.0 -1.45110 -2.32635 0.00000 | |
| $END |
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