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>>export MOLCAS_NOCHECK=POTNUC
&GATEWAY
Basis set
C.STO-3G
C -0.0788251 -0.2022860 -0.0493685 Angstrom
End of Basis
Basis set
O.STO-3G
O1 -0.4578935 1.0269788 0.1822272 Angstrom
O2 1.6750252 2.8267382 0.3017266 Angstrom
O3 3.6087734 0.8692738 -0.3569882 Angstrom
O4 1.0634958 -0.5773438 -0.2304305 Angstrom
End of Basis
Basis set
H.STO-3G
H -0.9155674 -0.8874588 -0.0700990 Angstrom
H1 0.2839711 1.6415716 0.2081539 Angstrom
H2 2.4837603 2.3501327 0.1235373 Angstrom
H3 2.8898842 0.2422503 -0.3581033 Angstrom
H4 1.7242234 3.6495731 -0.1653548 Angstrom
H5 4.3479527 0.4467701 0.0593994 Angstrom
End of Basis
Constraints
S1 = Bond O1 H1
S2 = Bond O2 H1
S3 = Bond O2 H2
S4 = Bond O3 H2
S5 = Bond O3 H3
S6 = Bond O4 H3
Value
1.0 S1 + -1.0 S2 &
+ 0.0 S3 = 0.0
1.0 S3 + -1.0 S4 = 0.0
1.0 S5 &
- 1.0 S6 = 0.0
End of Constraints
NoCD
&SEWARD
&SCF
&SLAPAF
&SEWARD
&SCF
>>FILE checkfile
* This file is autogenerated:
* Molcas version 21.02-1119-gde6a49c4e
* Linux otis 4.15.0-1073-oem #83-Ubuntu SMP Mon Feb 17 11:21:18 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux
* Thu May 13 18:05:54 2021
*
#>> 1
#>> 2
#> SEWARD_MLTPL1X="-0.148957850746"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-44.008085607056"/5
#>> 3
#> SCF_ITER="12"/8
#> E_SCF="-336.164633159171"/8
#> MLTPL__0="-0.000000000001"/5
#> MLTPL__1[0]="0.412484290422"/5
#> MLTPL__1[1]="0.072950874900"/5
#> MLTPL__1[2]="-0.046125239318"/5
#> MLTPL__2[0]="0.518364278295"/5
#> MLTPL__2[1]="1.472823414656"/5
#> MLTPL__2[2]="2.609337576397"/5
#> MLTPL__2[3]="1.899422766119"/5
#> MLTPL__2[4]="-2.786898035759"/5
#> MLTPL__2[5]="-2.417787044414"/5
#>> 4
#> GRAD[0]="-0.031519910556"/6
#> GRAD[1]="0.047421223578"/6
#> GRAD[2]="0.011091913005"/6
#> GRAD[3]="0.057694025579"/6
#> GRAD[4]="-0.046464743888"/6
#> GRAD[5]="-0.012735077607"/6
#> GRAD[6]="0.055137031569"/6
#> GRAD[7]="0.039005346168"/6
#> GRAD[8]="-0.040127820362"/6
#> GRAD[9]="0.015258426274"/6
#> GRAD[10]="-0.070763414444"/6
#> GRAD[11]="0.026894701676"/6
#> GRAD[12]="-0.021757816106"/6
#> GRAD[13]="0.001420286452"/6
#> GRAD[14]="0.002138387757"/6
#> GRAD[15]="0.020845269185"/6
#> GRAD[16]="0.010416828265"/6
#> GRAD[17]="-0.000648986956"/6
#> GRAD[18]="-0.039055933992"/6
#> GRAD[19]="-0.024628347166"/6
#> GRAD[20]="-0.000458413280"/6
#> GRAD[21]="-0.039127271667"/6
#> GRAD[22]="0.013510727329"/6
#> GRAD[23]="0.014490379771"/6
#> GRAD[24]="0.024156681707"/6
#> GRAD[25]="0.036201423245"/6
#> GRAD[26]="-0.005058990755"/6
#> GRAD[27]="-0.012123730572"/6
#> GRAD[28]="-0.037013849801"/6
#> GRAD[29]="0.027689494479"/6
#> GRAD[30]="-0.029506771420"/6
#> GRAD[31]="0.030894520263"/6
#> GRAD[32]="-0.023275587726"/6
#>> 5
#>> 6
#>> 7
#> SEWARD_MLTPL1X="-0.040406946750"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-44.093902161338"/5
#>> 8
#> SCF_ITER="10"/8
#> E_SCF="-336.162655852481"/8
#> MLTPL__0="-0.000000000001"/5
#> MLTPL__1[0]="0.434077543336"/5
#> MLTPL__1[1]="0.020530108084"/5
#> MLTPL__1[2]="-0.041524783845"/5
#> MLTPL__2[0]="0.172099883444"/5
#> MLTPL__2[1]="1.514501470049"/5
#> MLTPL__2[2]="2.467222035243"/5
#> MLTPL__2[3]="1.998382149489"/5
#> MLTPL__2[4]="-2.655655277814"/5
#> MLTPL__2[5]="-2.170482032933"/5
>>EOF
|
