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|
&GATEWAY
Expert
SYMMETRY
X Y Z
Basis set
Cu.ANO-L-VDZ
Cu1 0.000000 1.955690 0.000000 Angstrom
End of basis
Basis set
Sr.ECP / inline
2.0 0
4 1
0.79174
0.316178
0.066565
0.02699
0.083513469
-0.42923603
0.5239681
0.67373304
PP Sr 36 3
1
2 1.000000 0.000000
1
2 0.796200 15.387000
1
2 0.421200 5.077000
1
2 0.492700 -2.248000
Spectral
End of Spectral
Sr01 4.470483 1.955690 0.000000 Angstrom
Sr05 -1.880717 3.911380 1.749305 Angstrom
Sr06 -1.880717 0.000000 1.749305 Angstrom
End of basis
ricd
End of input
&SEWARD
&RASSCF
LUMO
spin
1
Symmetry
1
nactel
2 0 0
inactive
6 3 7 3 2 1 3 1
ras2
1 0 1 0 0 0 0 0
&RASSCF
LUMO
spin
3
Symmetry
3
nactel
2 0 0
typeindex
>>FILE $Project.ScfOrb
#INPORB 2.2
#INFO
* SCF orbitals
0 8 2
16 9 15 8 8 4 7 3
16 9 15 8 8 4 7 3
*BC:HOST lucifer PID 1191873 DATE Wed Nov 2 08:48:44 2022
#ORB
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* ORBITAL 3 13
-1.35413505404595E-03 -9.51900992334924E-03 -4.64047132955568E-02 -4.23330618775935E-01 -4.88167986896123E-01
2.96547806992412E-04 7.29684527742271E-03 5.33408734070869E-02 -7.80055171299450E-02 1.66638222811665E-02
2.29104926691355E-01 -1.96764813430793E-02 -1.68358030847099E-01 1.34394486112934E+00 3.92420583838147E-02
* ORBITAL 3 14
-3.52454366249599E-03 -2.50741685509136E-02 -1.24079576946671E-01 -9.15185840739817E-01 -7.98764402219000E-01
4.85765082251270E-05 -2.17497392069017E-03 -2.64085585686438E-02 3.23999728410017E-01 6.43668047366292E-03
2.42517761057839E-01 4.57734306972617E-02 5.20645992641732E-01 -4.77747819564844E-01 9.06118229324202E-01
* ORBITAL 3 15
1.06546671042153E-03 7.58388323854310E-03 3.44552330569333E-02 1.71882886835608E-01 1.27826883980434E-01
1.11724608986343E-03 1.94798643094000E-02 2.53928947839329E-01 1.06956063229295E+00 1.55646744605221E-02
1.60179098599163E-01 2.33537895651642E-02 1.64627691725364E-01 4.84110049111746E-01 -6.02894407339598E-01
* ORBITAL 4 1
9.99999900946557E-01 4.19141619667110E-04 -9.48801850784456E-05 1.83435205290785E-04 -2.32937788902134E-04
2.24512255956892E-04 8.87463663999074E-07 4.90516605288575E-05
* ORBITAL 4 2
-4.22731417064915E-04 9.99858400629973E-01 -1.15405256217227E-02 6.73445378280267E-03 -1.02846931233153E-02
-1.24165506761008E-04 -1.98315812328865E-04 -2.62311865191656E-04
* ORBITAL 4 3
2.34613258858860E-04 9.66771385492242E-03 -4.12093085755403E-02 -1.40093384722188E-03 9.98885488994076E-01
-5.16173062646325E-02 3.62812742980703E-03 5.16789170059080E-03
* ORBITAL 4 4
2.10950921720007E-04 1.34725035473573E-02 1.02540326679866E+00 1.53605991945781E-01 3.01113852091127E-02
-6.68061385062474E-02 -1.72601412544171E-02 3.96173062548362E-02
* ORBITAL 4 5
-9.54656609427130E-04 -1.86578250313787E-02 -1.98407341103208E-01 2.59071513035673E-01 2.03456125769888E-02
5.97702673833986E-01 2.05309379464555E-01 -6.27400261245135E-01
* ORBITAL 4 6
3.29724054278977E-04 1.26876262652201E-02 1.89250961887742E-01 -2.52640618838952E-01 5.67942995992113E-02
7.79500459521268E-01 -5.61374239632865E-01 2.29195210695513E-01
* ORBITAL 4 7
1.76757643221961E-04 6.04881736024663E-03 3.54235869732304E-02 -6.06440120851383E-01 2.66086588846948E-02
1.80080181644683E-01 1.42951585895185E+00 6.77278338639345E-01
* ORBITAL 4 8
9.33518214409528E-04 1.74930848491952E-02 1.53243854653034E-01 8.02160435597859E-01 2.32830950863819E-02
1.83279869452677E-01 7.44101523072181E-01 1.21731381371881E+00
* ORBITAL 5 1
1.00000000684865E+00 7.43883038203480E-05 -1.04514411052975E-04 2.36166106598074E-04 -2.30002154565371E-04
2.23011344777236E-04 -5.54611244510647E-05 -3.17683483453580E-05
* ORBITAL 5 2
-7.88163438144388E-05 9.99786636415008E-01 -1.53849755902030E-02 9.11078665776142E-03 -1.03545801105450E-02
3.76215848361145E-04 2.99242621017924E-04 -3.93997230874348E-04
* ORBITAL 5 3
2.33113363436582E-04 9.75643486483868E-03 -3.17783246722215E-02 2.20260373940974E-03 9.96824230213692E-01
-6.92080745555855E-02 -9.32843661823924E-03 1.50959230593237E-02
* ORBITAL 5 4
1.18029023299164E-04 1.39921731943196E-02 9.78137610422805E-01 1.22453743101343E-01 3.11901172598815E-02
-7.86299434343231E-02 -6.20290383956277E-02 1.07343456245176E-02
* ORBITAL 5 5
-1.57496237654868E-03 -3.80042340532518E-02 -4.68834850351292E-01 1.31170827100681E-01 4.80378463134626E-03
-2.67284787348699E-01 -1.86153938864100E-01 1.19859511114976E+00
* ORBITAL 5 6
-9.47904469815911E-04 -1.68299398126594E-02 -1.19852374584876E-01 1.45829463877136E-01 4.84545479577618E-02
7.98931916206564E-01 5.10087627412603E-01 1.48791913856762E-01
* ORBITAL 5 7
-1.27319200062619E-04 2.14866118202480E-03 4.21959603926290E-02 -3.28398974926568E-01 7.25229180405954E-02
5.27734938766968E-01 -1.16560837195911E+00 9.51162147835302E-01
* ORBITAL 5 8
-9.36848955109216E-04 -1.51776052611035E-02 -1.65250171812986E-01 -1.00365876948253E+00 -9.91744234662784E-03
-1.06244943933633E-01 6.12936627053487E-01 4.08560080516506E-01
* ORBITAL 6 1
9.98526765896560E-01 -6.02939680686020E-02 5.44065233110042E-03 1.41476525251054E-02
* ORBITAL 6 2
5.25611523468464E-03 -4.54213617842450E-01 1.85067459701091E-01 1.39033490325274E+00
* ORBITAL 6 3
7.94321393538613E-02 9.01516357664980E-01 5.15218977015627E-02 1.08506640179194E+00
* ORBITAL 6 4
8.62008645195625E-03 5.73252846428245E-02 2.14415250000136E+00 -1.31275342742172E+00
* ORBITAL 7 1
9.99999989563216E-01 7.27538216793365E-05 -1.09746766776561E-04 2.32437424303631E-04 -2.29111687187402E-04
2.25494393269191E-04 -6.30942771884225E-05
* ORBITAL 7 2
-7.75340070629136E-05 9.99789608544470E-01 -1.52888758039853E-02 9.22605329437832E-03 -1.04288344202284E-02
2.43381253613762E-04 9.63515280061516E-05
* ORBITAL 7 3
2.37929353016200E-04 9.79023351610109E-03 -3.46791843329774E-02 -2.22482886341771E-04 9.98001335317934E-01
-6.72830891252570E-02 -3.84969131844939E-03
* ORBITAL 7 4
2.33593792692832E-04 1.71505355011681E-02 1.02755013639478E+00 1.29512063330733E-01 2.34874981286241E-02
-6.82959480117682E-02 -5.34971119764591E-02
* ORBITAL 7 5
-8.08142070779196E-04 -1.47041913849796E-02 -1.21170568469197E-01 2.14283189380839E-01 4.82265594388138E-02
7.92418633377393E-01 5.67596140115974E-01
* ORBITAL 7 6
-6.94752667328728E-04 -2.09602201770242E-02 -2.29931905865650E-01 4.43366034735167E-01 -6.45047840017172E-02
-6.22149860642919E-01 7.45688531874661E-01
* ORBITAL 7 7
-7.87165777683082E-04 -1.28204668207457E-02 -1.60188735199009E-01 -9.49760045549329E-01 -1.34250710280795E-02
-1.07273432196503E-01 9.04404105345704E-01
* ORBITAL 8 1
9.98453445137888E-01 -6.02144335072357E-02 1.05128101182822E-02
* ORBITAL 8 2
4.82590736138491E-02 9.18552685822993E-01 -5.66800543730034E-01
* ORBITAL 8 3
5.27467990041572E-02 4.12816568446284E-01 1.78894752882045E+00
#OCC
* OCCUPATION NUMBERS
2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00
2.00000000000000E+00 2.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00
2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00
2.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00
2.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
#OCHR
* OCCUPATION NUMBERS (HUMAN-READABLE)
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2.0000 0.0000 0.0000 0.0000
2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000
2.0000 0.0000 0.0000
#ONE
* ONE ELECTRON ENERGIES
-3.3420E+02 -4.6252E+01 -4.1057E+01 -1.0459E+01 -8.7649E+00 -5.8935E+00 -5.5248E+00 -5.0640E+00 -4.7073E+00 -4.1067E+00
-3.6171E+00 -3.5326E+00 -3.4789E+00 -3.3950E+00 -3.1223E+00 -2.9675E+00
-4.1029E+01 -8.7465E+00 -5.9110E+00 -4.7525E+00 -4.0049E+00 -3.5954E+00 -3.2751E+00 -3.1884E+00 -2.8904E+00
-3.3420E+02 -4.6252E+01 -4.1057E+01 -1.0459E+01 -8.7643E+00 -5.8931E+00 -5.3744E+00 -4.9902E+00 -4.6515E+00 -3.8394E+00
-3.5063E+00 -3.4236E+00 -3.2250E+00 -3.1332E+00 -2.8366E+00
-4.1029E+01 -8.7465E+00 -5.9112E+00 -4.7338E+00 -3.5765E+00 -3.4308E+00 -3.0568E+00 -2.9560E+00
-4.1056E+01 -8.7646E+00 -5.9663E+00 -4.7078E+00 -3.8976E+00 -3.5761E+00 -3.1668E+00 -2.9839E+00
-5.9128E+00 -3.7818E+00 -3.3606E+00 -2.8832E+00
-4.1056E+01 -8.7644E+00 -5.9667E+00 -4.6912E+00 -3.5500E+00 -3.3655E+00 -2.9581E+00
-5.9129E+00 -3.5403E+00 -3.0895E+00
#INDEX
* 1234567890
0 iiiiiiisss
1 ssssss
* 1234567890
0 iiissssss
* 1234567890
0 iiiiiissss
1 sssss
* 1234567890
0 iiisssss
* 1234567890
0 iiisssss
* 1234567890
0 isss
* 1234567890
0 iiissss
* 1234567890
0 iss
>>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="399.664372041611"/12
#>> 2
#> POTNUC="399.664372041611"/12
#> SEWARD_MLTPL1X="0.023606886273"/5
#> SEWARD_KINETIC="406.567338905919"/5
#> SEWARD_ATTRACT="-834.953965144253"/5
#>> 3
#> RASSCF_ITER="85"/8
#> E_RASSCF="-3211.340194798383"/4
#> MLTPL__0="36"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="221.855997589832"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="472.942129021162"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-694.798126610994"/2
#>> 4
#> RASSCF_ITER="17"/8
#> E_RASSCF="-3210.819694743730"/4
#> MLTPL__0="36"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="219.118873705571"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="478.882522185790"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-698.001395891361"/2
>>EOF
|
