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|
*-------------------------------------------------------------------------------
* Molecule: acrolein (CH2CHCHO)
* Basis: STO-3G
* Symmetry: C1
* Features tested: BasDir, OrbOnly, IphName
* Responsible person: I. Fdez. Galván
* Comments: $Project.JobIph is deleted to make sure MYJOB is used (or fails)
*-------------------------------------------------------------------------------
>>> FILE acrolein.xyz
8
0.0
C -1.47290 -0.46288 -0.00000
C -0.68579 0.58740 0.00002
C 0.82146 0.47030 -0.00023
O 1.42099 -0.59366 0.00010
H -2.55236 -0.38030 0.00015
H -1.06726 -1.46753 -0.00019
H -1.08369 1.59452 0.00020
H 1.35873 1.43374 0.00036
>>> EOF
>>> COPY acrolein.xyz .
>>> COPY basis $CurrDir/MY-STO-3G
&GATEWAY
Coord = acrolein.xyz
Basis = my-STO-3G
BasDir = .
Group = NoSymm
NoCD
&SEWARD
&SCF
&RASSCF
FileOrb = $Project.ScfOrb
Charge = 0
RAS2 = 4
NActElectrons = 6
StAverage = 3
>>> COPY $Project.JobIph MYJOB
>>> RM $Project.JobIph
&RASSCF
IphName = MyJob
OrbOnly
>>RM $CurrDir/MY-STO-3G
*>>RM $CurrDir/basistype.tbl
>>FILE basis
/H.MY-STO-3G.Hehre.3s.1s.
W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem. Phys. 2657 (1969).
HYDROGEN (3S) -> [1S]
Options
FockOperator
EndOptions
1. 0
* S-type functions
3 1
3.42525091
0.62391373
0.16885540
0.15432897
0.53532814
0.44463454
1
-0.466582
/C.MY-STO-3G.Hehre.6s3p.2s1p.
W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem. Phys. 2657 (1969).
CARBON (6S,3P) -> [2S,1P]
Options
FockOperator
EndOptions
6. 1
* S-type functions
6 2
71.61683700
13.04509600
3.53051220
2.94124940
0.68348310
0.22228990
0.15432897 0.00000000
0.53532814 0.00000000
0.44463454 0.00000000
0.00000000 -0.09996723
0.00000000 0.39951283
0.00000000 0.70011547
2
-10.828918 -0.073764
-0.073764 -0.642171
* P-type functions
3 1
2.94124940
0.68348310
0.22228990
0.15591627
0.60768372
0.39195739
1
-0.328027
/O.MY-STO-3G.Hehre.6s3p.2s1p.
W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem. Phys. 2657 (1969).
OXYGEN (6S,3P) -> [2S,1P]
Options
FockOperator
EndOptions
8. 1
* S-type functions
6 2
130.70932000
23.80886100
6.44360830
5.03315130
1.16959610
0.38038900
0.15432897 0.00000000
0.53532814 0.00000000
0.44463454 0.00000000
0.00000000 -0.09996723
0.00000000 0.39951283
0.00000000 0.70011547
2
-20.161751 -0.104022
-0.104022 -1.195122
* P-type functions
3 1
5.03315130
1.16959610
0.38038900
0.15591627
0.60768372
0.39195739
1
-0.479177
>>EOF
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.06-77-g7ee3604a8
* Linux otis 5.15.0-119-generic #129-Ubuntu SMP Fri Aug 2 19:25:20 UTC 2024 x86_64 x86_64 x86_64 GNU/Linux
* Wed Aug 21 13:39:50 2024
*
#>> 1
#> POTNUC="104.181306329503"/12
#>> 2
#> POTNUC="104.181306329503"/12
#> SEWARD_MLTPL1X="-2.783377610850"/5
#> SEWARD_KINETIC="15.891121688446"/5
#> SEWARD_ATTRACT="-40.200335280362"/5
#>> 3
#> SCF_ITER="11"/8
#> E_SCF="-188.302814899911"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.478359361651"/5
#> MLTPL__1[1]="0.458768677402"/5
#> MLTPL__1[2]="-0.000049186154"/5
#> MLTPL__2[0]="-0.632618526239"/5
#> MLTPL__2[1]="2.104309901843"/5
#> MLTPL__2[2]="-0.000492396956"/5
#> MLTPL__2[3]="0.819672943474"/5
#> MLTPL__2[4]="0.000663264217"/5
#> MLTPL__2[5]="-0.187054417235"/5
#>> 4
#> RASSCF_ITER="15"/8
#> E_RASSCF[0]="-188.342313635546"/8
#> E_RASSCF[1]="-188.206674110805"/8
#> E_RASSCF[2]="-187.988066519310"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.124150071976"/5
#> MLTPL__1[1]="0.460332338690"/5
#> MLTPL__1[2]="-0.000132714481"/5
#> MLTPL__2[0]="-0.809746491049"/5
#> MLTPL__2[1]="1.737639485442"/5
#> MLTPL__2[2]="-0.000733614574"/5
#> MLTPL__2[3]="0.937924260097"/5
#> MLTPL__2[4]="0.000576846361"/5
#> MLTPL__2[5]="-0.128177769048"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.213106927222"/5
#> MLTPL__1[1]="0.369499452206"/5
#> MLTPL__1[2]="0.000098464908"/5
#> MLTPL__2[0]="0.142729677641"/5
#> MLTPL__2[1]="1.548979126711"/5
#> MLTPL__2[2]="0.000160499672"/5
#> MLTPL__2[3]="1.200391988015"/5
#> MLTPL__2[4]="0.001090765218"/5
#> MLTPL__2[5]="-1.343121665657"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-2.749332996377"/5
#> MLTPL__1[1]="0.326345887742"/5
#> MLTPL__1[2]="0.000589338109"/5
#> MLTPL__2[0]="0.088930331887"/5
#> MLTPL__2[1]="0.566643819463"/5
#> MLTPL__2[2]="0.001023928700"/5
#> MLTPL__2[3]="0.207294068585"/5
#> MLTPL__2[4]="0.001742491803"/5
#> MLTPL__2[5]="-0.296224400473"/5
#>> 5
>>EOF
|
