68 lines
1.0 KiB
Plaintext
68 lines
1.0 KiB
Plaintext
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***,triazine, CASPT3(12,9)/aug-cc-pVTZ 1A1',1A1''(n,pi*),1A2''(n,pi*),1E''(n,pi*) calculation
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memory,2000,m
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file,2,triaz_sa5cas9_avtz_es.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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9
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 -2.11414732 -1.22060353
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C 0.00000000 0.00000000 2.44120705
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C 0.00000000 2.11414732 -1.22060353
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N 0.00000000 -2.24624733 1.29687150
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N 0.00000000 2.24624733 1.29687150
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N 0.00000000 0.00000000 -2.59374300
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H 0.00000000 3.88296710 -2.24183210
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H 0.00000000 -3.88296710 -2.24183210
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H 0.00000000 0.00000000 4.48366420}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,4,7,2
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closed,9,0,6,0
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wf,42,1,0
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wf,42,2,0
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state,2
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wf,42,4,0
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state,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,2,0}
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{RS3,shift=0.3
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wf,42,2,0
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state,1,2}
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{RS3,shift=0.3
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wf,42,4,0}
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{RS3,shift=0.3
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wf,42,4,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,2,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,2,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,4,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,4,0
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state,1,2}
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---
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