Created
September 15, 2018 13:10
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Alanine - Single Point Energy - CCSD(T)/6-311G
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| $CONTRL SCFTYP=RHF RUNTYP=ENERGY CCTYP=CCSD(T) MAXIT=50 MULT=1 NZVAR=33 $END | |
| $SYSTEM TIMLIM=525600 MWORDS=100 MEMDDI=100 $END | |
| $BASIS GBASIS=N311 NGAUSS=6 $END | |
| $SCF DIRSCF=.TRUE. $END | |
| $ZMAT DLC=.TRUE. AUTO=.TRUE. $END | |
| $DATA | |
| Alanine | |
| C1 | |
| H 1.0 0.38827 1.48218 -0.22171 | |
| C 6.0 0.32693 0.39806 0.04886 | |
| N 7.0 1.72377 -0.07150 0.19447 | |
| H 1.0 2.19400 -0.01371 -0.68341 | |
| H 1.0 1.74095 -1.01472 0.52154 | |
| C 6.0 -0.42619 0.24516 1.36566 | |
| H 1.0 -1.44035 0.65848 1.28859 | |
| H 1.0 0.08571 0.77929 2.17737 | |
| H 1.0 -0.51974 -0.80598 1.67183 | |
| C 6.0 -0.43616 -0.33648 -1.04972 | |
| O 8.0 -0.20804 -1.43127 -1.53347 | |
| O 8.0 -1.50248 0.32080 -1.55640 | |
| H 1.0 -1.92667 -0.21031 -2.22361 | |
| $END |
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