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>> FILE 040.xyz
9
-190.27840560514377
O -0.74638614 -0.10750450 0.86139734
C 0.42459286 -0.46517059 0.43075969
C 1.38971768 0.44910134 0.04270018
C 1.15869040 1.93403872 0.08892841
H 0.65306456 -1.51558933 0.37359982
H 2.33665942 0.08018948 -0.30350983
H 0.16521871 2.14448836 0.45702820
H 1.88426150 2.41551752 0.73773474
H 1.26821600 2.37068352 -0.89928659
>>EOF
>> FILE 187.xyz
7
-225.87873728949046
C 0.00646804 0.24759360 0.43395152
H -1.01041125 0.23756416 0.07872529
H 0.31570526 -0.74690838 0.70876782
O 0.85596897 0.68266284 -0.67069738
C 1.59299619 1.79012037 -0.53493576
O 2.33217757 2.30277145 -1.29837272
H 0.10435659 0.91755615 1.27454752
>>EOF
>> FILE 198.xyz
9
-190.27652268741190
O 0.97600586 0.03258964 0.06766608
C 2.27495820 0.00075290 0.07205961
C 3.03707914 0.87851113 -0.67590536
C 4.54035160 0.86365393 -0.68961106
H 2.77317708 -0.73661609 0.68014395
H 2.52252724 1.60541047 -1.27527262
H 4.91311640 0.69566121 -1.69557144
H 4.93635313 1.81737370 -0.35378132
H 4.93515179 0.08609326 -0.04641961
>>EOF
>> FILE 220.xyz
8
-152.59109821430536
O 0.13164092 0.34300851 0.57282909
C 1.41379784 -0.00121273 0.00092688
C 2.25221952 1.21327011 -0.27974699
H 1.88546409 -0.63233802 0.74381837
H 1.29577846 -0.59337783 -0.90095954
H -0.36236935 0.90491141 -0.03969110
H 2.20357106 2.04359513 0.39818146
H 3.04753573 1.16929669 -0.99868432
>>EOF
>> foreach XYZ in (040, 187, 198, 220)
>> COPY $XYZ.xyz .
&Gateway
COORD=$XYZ.xyz
Basis = 3-21G
Group = NoSym
RICD
&SEWARD
&SCF
Choinput
NOLK
End of Choinput
UHF
Spin=2
* RS-RFO
>> RM $Project.RunFile
>> RM $Project.UhfOrb
>> RM $Project.UnaOrb
>> RM $Project.GssOrb
>>ENDDO
>>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="110.206594560968"/12
#>> 2
#> POTNUC="110.206594560968"/12
#> SEWARD_MLTPL1X="-1.410465388773"/5
#> SEWARD_KINETIC="30.469943663299"/5
#> SEWARD_ATTRACT="-68.058839425400"/5
#>> 3
#> SCF_ITER="16"/8
#> E_SCF="-190.278405601457"/4
#> MLTPL__0="-0.000000000001"/2
#> MLTPL__1[0]="0.931757184897"/2
#> MLTPL__1[1]="0.043399807606"/2
#> MLTPL__1[2]="-0.351674846695"/2
#> MLTPL__2[0]="-2.010470941211"/2
#> MLTPL__2[1]="-1.108695914090"/2
#> MLTPL__2[2]="0.677832392863"/2
#> MLTPL__2[3]="2.562926183305"/2
#> MLTPL__2[4]="0.338891682436"/2
#> MLTPL__2[5]="-0.552455242094"/2
#>> 5
#> POTNUC="110.177734078013"/12
#>> 6
#> POTNUC="110.177734078013"/12
#> SEWARD_MLTPL1X="0.012222824171"/5
#> SEWARD_KINETIC="16.578973779721"/5
#> SEWARD_ATTRACT="-41.315892123119"/5
#>> 7
#> SCF_ITER="17"/8
#> E_SCF="-225.878737322525"/4
#> MLTPL__0="-0.000000000001"/2
#> MLTPL__1[0]="-1.072897950852"/2
#> MLTPL__1[1]="-0.683497277022"/2
#> MLTPL__1[2]="1.197169547594"/2
#> MLTPL__2[0]="0.502761946898"/2
#> MLTPL__2[1]="-1.154322517515"/2
#> MLTPL__2[2]="-0.112452084887"/2
#> MLTPL__2[3]="-0.830883695202"/2
#> MLTPL__2[4]="-0.790555738785"/2
#> MLTPL__2[5]="0.328121748304"/2
#>> 9
#> POTNUC="107.845163596558"/12
#>> 10
#> POTNUC="107.845163596558"/12
#> SEWARD_MLTPL1X="1.844383772681"/5
#> SEWARD_KINETIC="30.469943663299"/5
#> SEWARD_ATTRACT="-67.728087286786"/5
#>> 11
#> SCF_ITER="16"/8
#> E_SCF="-190.276522686170"/4
#> MLTPL__0="-0.000000000001"/2
#> MLTPL__1[0]="1.115858233574"/2
#> MLTPL__1[1]="0.176883765390"/2
#> MLTPL__1[2]="-0.167327467656"/2
#> MLTPL__2[0]="-3.326355238203"/2
#> MLTPL__2[1]="-0.907465826471"/2
#> MLTPL__2[2]="0.825778029502"/2
#> MLTPL__2[3]="1.877416708340"/2
#> MLTPL__2[4]="-1.103803306027"/2
#> MLTPL__2[5]="1.448938529863"/2
#>> 13
#> POTNUC="74.432130218599"/12
#>> 14
#> POTNUC="74.432130218599"/12
#> SEWARD_MLTPL1X="0.248765285763"/5
#> SEWARD_KINETIC="30.469943663299"/5
#> SEWARD_ATTRACT="-67.152796091653"/5
#>> 15
#> SCF_ITER="13"/8
#> E_SCF="-152.591098214642"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.347190081810"/2
#> MLTPL__1[1]="0.205798940474"/2
#> MLTPL__1[2]="-0.673393110872"/2
#> MLTPL__2[0]="0.590361391271"/2
#> MLTPL__2[1]="-2.073758148190"/2
#> MLTPL__2[2]="2.363887935728"/2
#> MLTPL__2[3]="0.595113004341"/2
#> MLTPL__2[4]="0.638480355397"/2
#> MLTPL__2[5]="-1.185474395612"/2
>>EOF
|
