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>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD &END
Title
Methane
Symmetry
x z
Basis Set
C.cc-pvtz....
C 0.0000000000 0.0000000000 0.0000000000
End of Basis
Basis set
H.cc-pvtz....
H1 1.6697061480 1.1805944300 0.0000000000
H2 0.0000000000 -1.1805944300 1.6697061480
End of Basis
WellInt
4
1.0 5.0 6.75
1.0 3.5 7.75
1.0 2.0 9.75
1.0 1.0 11.75
RF-input
Reaction field
80.0 4.75 4
End of RF-input
NoCD
End of Input
>>>>>>>>>>> if ( iter = 1 ) <<<<<<<<<<<<<<
&SCF &END
Occupation
3 1 1 0
End of input
>>> COPY $Project.ScfOrb $Project.InpOrb
&RASSCF &END
LumOrb
Symmetry
1
Spin
1
nActEl
8 0 0
Inactive
1 0 0 0
Ras2
4 2 2 0
End of input
>>> COPY $Project.JobIph $Project.JobOld
>>>>>>>>> endif <<<<<<<<<<<<<<<<<<<<<<<<
&RASSCF &END
Symmetry
1
Spin
1
nActEl
8 0 0
Inactive
1 0 0 0
Ras2
4 2 2 0
End of input
>>> COPY $Project.JobIph $Project.JobOld
&ALASKA &END
End of input
&SLAPAF &END
Iterations
20
End of input
*&Last_Energy
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
>>FILE checkfile
* This file is autogenerated:
* Molcas version 19.11-125-gb0062e76
* Linux lucifer 4.15.0-76-generic #86-Ubuntu SMP Fri Jan 17 17:24:28 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux
* Fri Feb 7 13:58:02 2020
*
#>> 1
#> POTNUC="13.533123606790"/6
#> SEWARD_MLTPL1X="0.078047639984"/5
#> SEWARD_KINETIC="16.051243327144"/5
#> SEWARD_ATTRACT="-35.941535656193"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-40.211866969467"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.000000000000"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.000106972040"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.000213944080"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.000106972040"/5
#>> 3
#> RASSCF_ITER="11"/8
#> E_RASSCF="-40.293897522200"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="-0.000000055085"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.000095925841"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.000191527392"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.000095601551"/5
#>> 4
#> RASSCF_ITER="6"/8
#> E_RASSCF="-40.293897522233"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.000000004747"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.000095476444"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.000190887059"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.000095410615"/5
#>> 5
#> GRAD[0]="-0.000000014908"/6
#> GRAD[1]="-0.009487178034"/6
#> GRAD[2]="-0.006714485116"/6
#> GRAD[3]="0.006714492550"/6
#> GRAD[4]="-0.009487188234"/6
#>> 6
#>> 8
#> POTNUC="13.379167255907"/6
#> SEWARD_MLTPL1X="0.078047639984"/5
#> SEWARD_KINETIC="16.051243327144"/5
#> SEWARD_ATTRACT="-35.919283005661"/5
#>> 9
#> RASSCF_ITER="10"/8
#> E_RASSCF="-40.294598016604"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.000000004303"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.000016135585"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.000032267143"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.000016131558"/5
#>> 10
#> GRAD[0]="-0.000000004414"/6
#> GRAD[1]="-0.002741046152"/6
#> GRAD[2]="-0.001936953331"/6
#> GRAD[3]="0.001936955529"/6
#> GRAD[4]="-0.002741048018"/6
#>> 11
#>> 13
#> POTNUC="13.314488303106"/6
#> SEWARD_MLTPL1X="0.078047639984"/5
#> SEWARD_KINETIC="16.051243327144"/5
#> SEWARD_ATTRACT="-35.909934393864"/5
#>> 14
#> RASSCF_ITER="10"/8
#> E_RASSCF="-40.294664949959"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.000000004942"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.000009285628"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.000018539469"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.000009253841"/5
#>> 15
#> GRAD[0]="0.000000013355"/6
#> GRAD[1]="0.000007156253"/6
#> GRAD[2]="0.000004624129"/6
#> GRAD[3]="-0.000004630798"/6
#> GRAD[4]="0.000007164504"/6
#>> 16
#> GEO_ITER="3"/8
#> POTNUC="13.314653775573"/6
#> SEWARD_MLTPL1X="0.078047639984"/5
#> SEWARD_KINETIC="16.051243327144"/5
#> SEWARD_ATTRACT="-35.909958311041"/5
#> RASSCF_ITER="4"/8
#> E_RASSCF="-40.294664950330"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.000000013966"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.000001471260"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.000002875080"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.000001403820"/5
#>> 17
>>EOF
|
