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|
*-------------------------------------------------------------------------------
* Molecule: Benzene C6H6
* Basis: ANO
* Symmetry: D2h
* Features tested: RASSCF+MCPDFT
* Responsible person: Matthew R. Hennefarth, 2024
* Comments: Checks SS-MCPDFT basd on a RAS wave function
*-------------------------------------------------------------------------------
&GATEWAY
Coord
12
C1 -1.21689 -0.702573 -0.000937
C2 1.21689 -0.702573 -0.000259
C3 -1.21689 0.702573 0.000427
C4 1.21689 0.702573 0.000492
C5 0.00000 -1.405140 0.000057
C6 0.00000 1.405140 -0.000682
H1 -2.15418 -1.243710 0.000188
H2 2.15418 -1.243710 0.000502
H3 -2.15418 1.243710 0.000649
H4 2.15418 1.243710 0.000776
H5 0.00000 -2.487430 0.000451
H6 0.00000 2.487430 0.000268
Basis = ANO-S-VDZ
&SEWARD
grid input
grid=coarse
end of input
>>COPY InitOrb $Project.ScfOrb
&RASSCF
CIONly
LumOrb
Symmetry = 1
Spin = 1
Nactel = 10 2 2
Inac = 5 4 5 2 0 0 0 0
Ras1 = 1 0 0 1 0 0 0 0
Ras2 = 0 0 0 0 2 1 2 1
Ras3 = 0 1 1 0 0 0 0 0
>>Copy $Project.JobIph test.JobIph
>>foreach trans in (T, FT)
>>foreach DFT in (PBE, BLYP, LSDA)
>>Copy test.JobIph $Project.JobIph
&MCPDFT
FUNC = $trans:$DFT
>>enddo
>>enddo
>>Copy test.JobIph $Project.JobIph
&MCPDFT
FUNC = T:PBE
DFCF=1.2 0.3
>>Copy test.JobIph $Project.JobIph
&MCPDFT
FUNC = FT:BLYP
LAMBDA = 0.3
>>FILE InitOrb
#INPORB 2.2
#INFO
* RASSCF average (pseudo-natural) orbitals
0 8 0
16 11 16 11 4 2 4 2
16 11 16 11 4 2 4 2
*BC:HOST Matthews-MacBook-Air-2.local PID 75385 DATE Mon Aug 26 15:14:25 2024
#EXTRAS
* ACTIVE TWO-EL ENERGY
1.307416402130E+01
#ORB
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6.31045067724156E-02
* ORBITAL 3 6
5.97141158375357E-02 5.11779302996325E-01 1.02345752022024E-01 -4.05348420953343E-01 3.72425284002487E-01
1.48991788125212E+00 -1.98888893115138E-01 8.52113572301584E-02 7.30394925608177E-01 1.44301776785319E-01
5.59914656241349E-01 3.14124973965043E-01 1.93484691262864E-01 1.07332531370500E-01 2.72142248670855E-01
1.51546351473310E-01
* ORBITAL 3 7
-1.41112488838085E-01 -9.48336295199440E-01 -4.13042002196626E-01 6.67271090493042E-01 4.27372207096037E-01
-5.67289439919776E-01 -7.31212174045505E-01 -1.99516526668539E-01 -1.34079580158661E+00 -5.84059492090594E-01
4.16123952625054E-01 6.34911638291044E-03 3.67964325720615E-01 3.33823005768384E-01 5.20177211981302E-01
4.71994062454309E-01
* ORBITAL 3 8
-3.79870002390421E-01 -2.47948448677217E+00 -8.38782898128469E-01 -1.15971930840825E+00 -1.47676102224815E+00
-6.71305480633675E-01 -8.53509727436054E-01 2.68551473947670E-01 1.75283312504840E+00 5.93021600294390E-01
9.45622292980705E-01 1.20486492015411E+00 2.19675084399464E-01 2.81009415504016E-01 -1.58387480328837E-01
-2.00381385273945E-01
* ORBITAL 3 9
5.82644495768756E-02 2.18366795397364E-01 2.82885373377292E-04 -1.56899734340049E-01 -6.42989586099981E-01
1.55327276136721E+00 1.66735830147650E+00 8.28749864261082E-02 3.11210317450663E-01 1.76129786474693E-03
9.11010265356147E-01 3.97592063350534E-01 1.64217357764084E+00 8.99695388148038E-01 2.32564618669619E+00
1.27363684963417E+00
* ORBITAL 3 10
4.40482114749524E-02 -3.10512670431405E-01 1.41200239806653E-01 3.63373469950646E+00 3.66683335352832E+00
2.09754086386256E+00 2.11932305058033E+00 -3.09489686435405E-02 2.19817335817000E-01 -1.00277165212780E-01
-2.96909672965953E+00 -2.99714309233814E+00 4.33335433852705E+00 2.17358939238913E+00 -3.06464716126723E+00
-1.53709162595471E+00
* ORBITAL 3 11
1.66164052799611E-01 6.97367371960056E-01 -4.05003997434386E-01 -1.55743793737655E+00 -1.42248326414253E+00
1.57867657852198E-01 1.30391059085519E-01 2.35642864875388E-01 9.89932497368225E-01 -5.72784623905989E-01
-1.77960779258971E+00 -1.63817827398767E+00 -9.78545446863092E-01 -1.73484401775959E-01 -1.36980077335601E+00
-2.37409363953190E-01
* ORBITAL 3 12
-2.35128977257118E-01 -1.55625375243028E+00 -4.28406570166008E-02 -3.43848223888468E+00 -2.19903703194743E+00
-1.98840946059125E+00 -1.26940507276141E+00 1.65869412312854E-01 1.09821533520088E+00 3.18521676130878E-02
2.80968528202409E+00 1.79602466904339E+00 -3.07835054536553E+00 -1.81064686918234E+00 2.17752845827325E+00
1.27909686069853E+00
* ORBITAL 3 13
-5.78076258716482E-01 -3.28449595234775E+00 -1.73106612805262E+00 4.10220810704420E+00 4.64346072924759E+00
-1.36239203322836E+00 -7.43144240190130E-01 -8.17300918673481E-01 -4.64337726542654E+00 -2.44781665626161E+00
4.06241770418399E+00 5.16226576681658E+00 3.35575291314239E+00 2.28161045515442E+00 4.74646638740570E+00
3.22715331568192E+00
* ORBITAL 3 14
3.46798396756349E-01 2.48622707595165E+00 1.78152464125381E+00 -1.78842994607574E+00 -1.61009212466106E+00
3.40199384698599E+00 3.48750240872514E+00 4.90548082569712E-01 3.51677667934960E+00 2.51959580682355E+00
2.15803990999574E-01 4.94271344997335E-01 7.96657737168691E-01 1.39411636841043E+00 1.12686385733085E+00
1.97170671592913E+00
* ORBITAL 3 15
-6.32829839385117E-01 -4.02253323397940E+00 -2.78295117319660E+00 1.83492974183781E+00 2.54441698038352E+00
1.05949634772525E+00 1.46900195454245E+00 4.47501696034436E-01 2.84448722258634E+00 1.96785427251729E+00
-1.49840416187839E+00 -2.07771837506844E+00 4.12688740752031E+00 3.42230175706522E+00 -2.91835818762212E+00
-2.42009230567705E+00
* ORBITAL 3 16
-1.44551933304288E+00 -9.01179066508188E+00 -5.06987679054334E+00 -6.19565443080716E+00 -5.96889409025441E+00
-3.57689871642962E+00 -3.44615572811160E+00 1.02216653899484E+00 6.37249747847449E+00 3.58501733623558E+00
5.05868233310870E+00 4.87356292079912E+00 -4.57787138340015E+00 -4.18494455292237E+00 3.23698687408562E+00
2.95916330615879E+00
* ORBITAL 4 1
9.99325678267046E-01 -2.77066388941029E-03 -4.28802966424760E-03 -4.59851368270847E-04 -9.97779192135801E-04
-1.27327585186739E-03 -8.71600248461458E-04 -1.23438955182087E-03 -3.62025630989327E-04 1.96528849101783E-04
-4.79879637271437E-04
* ORBITAL 4 2
2.66536465741643E-02 -4.97222332900822E-01 2.18082693385009E-02 4.94679652547716E-01 9.76939343524487E-02
2.63964842659357E-01 1.88777912392421E-03 -2.64913805022078E-02 -6.67629480696044E-02 -3.73566664192008E-01
1.71517481689589E-01
* ORBITAL 4 3
3.04681822428873E-02 -3.12933041780407E-01 4.40120285663394E-02 -4.67314054401942E-01 1.33630604582668E-01
1.90275505921235E-01 -4.49695880014788E-02 5.63450679056074E-01 -1.49570257377870E-01 2.81405149393324E-01
1.25134423312062E-02
* ORBITAL 4 4
3.23468505793598E-01 2.20804236394452E+00 8.51105136826258E-01 7.38195888399795E-01 9.68027620006251E-01
8.45224602205158E-01 9.36249069175031E-01 5.13185224219894E-01 4.62155104728071E-01 4.18517799914727E-01
9.36796821555280E-02
* ORBITAL 4 5
5.65357229138754E-03 2.15700943629500E-01 1.45138245468202E-01 -1.09655786326276E+00 -1.48019484785446E-01
-1.08091728709079E+00 -8.76705612829309E-01 -5.48423673916767E-01 -9.69040351508042E-01 -2.87476775017666E+00
-1.76983180065808E+00
* ORBITAL 4 6
3.29367458776180E-01 2.43347994861359E+00 4.41884822919461E-01 -2.19835294661781E+00 -2.65876767752661E+00
-2.65465477927766E-01 -1.00002462862544E+00 1.22911730605554E+00 6.55070902564008E-01 -2.58468405863522E+00
-1.12966853716921E+00
* ORBITAL 4 7
1.49678491236237E-05 7.04512694272273E-05 1.04140062886331E-05 3.09063761062068E+00 2.26218905409031E+00
-5.35367319624835E+00 -3.91870255640302E+00 4.37127172849802E+00 3.19967936758628E+00 -1.77695980335263E-04
-7.51612846546111E-05
* ORBITAL 4 8
-9.20891489496499E-02 -2.37144180712769E-01 4.29005670227722E-02 5.71335923896795E+00 5.25389304036922E+00
2.33997333623451E+00 1.28187467896572E+00 -1.17337084444635E+00 -2.14454554950603E+00 4.27080191277317E+00
1.93673345718866E+00
* ORBITAL 4 9
8.97503038954231E-01 5.79534870800703E+00 4.17344190396618E+00 -2.66154077760450E+00 -3.16254648188858E+00
-2.43553221939268E-01 -5.47847079540985E-01 1.58330471875792E+00 1.56486248668783E+00 -3.74743707618504E+00
-2.39924650298091E+00
* ORBITAL 4 10
1.88083555309328E-05 7.81765557327425E-05 2.31621542108489E-05 7.15320264853299E+00 7.49786359242348E+00
-1.23904082888892E+01 -1.29874647833981E+01 1.01166934887232E+01 1.06042087086877E+01 -3.39208458217386E-04
-2.85267448501138E-04
* ORBITAL 4 11
2.73343327541457E-01 2.29185197705131E+00 1.70597782990757E+00 6.60470811912101E+00 7.27773753476446E+00
3.49666119915545E+00 3.44624683475507E+00 -3.86252268621126E-01 -9.23837464853842E-01 7.03869431408158E+00
6.06838639403382E+00
* ORBITAL 5 1
6.20312256794427E-01 -7.26639051995009E-02 4.38652438730240E-01 -5.13787116870458E-02
* ORBITAL 5 2
-7.37899667418566E-01 -6.60360293474923E-03 1.04351361686292E+00 9.36931629059728E-03
* ORBITAL 5 3
-2.20109314233438E-01 5.03455790172764E-01 -1.55709175759542E-01 3.55947790685762E-01
* ORBITAL 5 4
-7.87065718233988E-01 -1.39401358539354E+00 1.11306829787500E+00 1.97144942938114E+00
* ORBITAL 6 1
9.23631916346838E-01 1.04427615867571E-03
* ORBITAL 6 2
5.99637331892878E-02 1.10479892403427E+00
* ORBITAL 7 1
5.33278740575778E-01 6.04848108483137E-04 7.54127255591054E-01 8.44852665239486E-04
* ORBITAL 7 2
-1.22161776221425E+00 -1.20660623230083E-02 8.63828733824714E-01 8.48833465312933E-03
* ORBITAL 7 3
3.45356823023064E-02 6.37794868374236E-01 4.90263318245517E-02 9.02107832290942E-01
* ORBITAL 7 4
-2.89204246722761E+00 -3.71861989753671E+00 2.04498906170610E+00 2.62944774710369E+00
* ORBITAL 8 1
1.27809585643602E+00 1.15448852127172E-02
* ORBITAL 8 2
1.36317676288893E+00 2.41450693990866E+00
#OCC
* OCCUPATION NUMBERS
2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00
1.99280976832957E+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
0.00000000000000E+00
2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 7.01028373584024E-03
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
7.00476891010303E-03 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
0.00000000000000E+00
2.00000000000000E+00 2.00000000000000E+00 1.99279477481500E+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
1.95624967408832E+00 1.02897658473144E-01 0.00000000000000E+00 0.00000000000000E+00
1.89843533493614E+00 0.00000000000000E+00
1.89844874174233E+00 4.14379233024001E-02 0.00000000000000E+00 0.00000000000000E+00
1.02911071667158E-01 0.00000000000000E+00
#OCHR
* OCCUPATION NUMBERS (HUMAN-READABLE)
2.0000 2.0000 2.0000 2.0000 2.0000 1.9928 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2.0000 2.0000 2.0000 2.0000 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
2.0000 2.0000 2.0000 2.0000 2.0000 0.0070 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2.0000 2.0000 1.9928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
1.9562 0.1029 0.0000 0.0000
1.8984 0.0000
1.8984 0.0414 0.0000 0.0000
0.1029 0.0000
#ONE
* ONE ELECTRON ENERGIES
-1.1240E+01 -1.1239E+01 -1.1531E+00 -7.1802E-01 -7.1323E-01 -5.9922E-01 1.3338E-01 2.1310E-01 3.9270E-01 4.9057E-01
6.0130E-01 6.6890E-01 9.4556E-01 9.8307E-01 1.3423E+00 1.9215E+00
-1.1240E+01 -1.0163E+00 -6.1895E-01 -5.9133E-01 7.3767E-01 1.7399E-01 3.6490E-01 4.1680E-01 8.9638E-01 1.4351E+00
1.5254E+00
-1.1240E+01 -1.1238E+01 -1.0163E+00 -6.4591E-01 -5.9133E-01 7.3763E-01 1.7399E-01 3.4241E-01 4.1678E-01 6.1565E-01
8.9642E-01 1.0181E+00 1.4351E+00 1.5254E+00 1.5918E+00 2.6359E+00
-1.1239E+01 -7.1803E-01 -5.9921E-01 2.1310E-01 4.9057E-01 6.6891E-01 9.1789E-01 9.8308E-01 1.3423E+00 1.8195E+00
1.9215E+00
-4.9549E-01 1.6336E-01 2.7277E-01 5.3435E-01
-3.3006E-01 3.8065E-01
-3.3006E-01 4.0483E-01 3.8065E-01 7.0833E-01
1.6334E-01 5.3436E-01
#INDEX
* 1234567890
0 iiiii1ssss
1 ssssss
* 1234567890
0 iiii3sssss
1 s
* 1234567890
0 iiiii3ssss
1 ssssss
* 1234567890
0 ii1sssssss
1 s
* 1234567890
0 22ss
* 1234567890
0 2s
* 1234567890
0 22ss
* 1234567890
0 2s
>>EOF
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.06-142-g691793529
* Darwin Matthews-MacBook-Air-2.local 23.5.0 Darwin Kernel Version 23.5.0: Wed May 1 20:16:51 PDT 2024; root:xnu-10063.121.3~5/RELEASE_ARM64_T8103 arm64
* Wed Aug 28 09:39:04 2024
*
#>> 1
#> POTNUC="202.272423170722"/12
#>> 2
#> POTNUC="202.272423170722"/12
#> SEWARD_MLTPL1X="-2.299847210011"/5
#> SEWARD_KINETIC="16.052871249668"/5
#> SEWARD_ATTRACT="-43.673950713993"/5
#>> 3
#> E_RASSCF="-230.725635528098"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="3.029743277337"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="3.029511305000"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-6.059254582337"/5
#>> 4
#> DENS_TT="41.988962556342"/6
#> DENS_A1="20.994480104414"/6
#> DENS_B1="20.994482451928"/6
#> DENS_A2="22.675385868259"/6
#> DENS_B2="19.313576688084"/6
#> EXCH_F="1"/6
#> CORR_F="1"/6
#> EXCHA_A="-17.438819526276"/6
#> EXCHA_B="-15.622173723542"/6
#> CORR_E="-1.364653450778"/6
#> CASDFTE="-231.864808282062"/8
#>> 6
#> DENS_TT="41.988962556342"/6
#> DENS_A1="20.994480104414"/6
#> DENS_B1="20.994482451928"/6
#> DENS_A2="22.675385868259"/6
#> DENS_B2="19.313576688084"/6
#> EXCH_F="1"/6
#> CORR_F="1"/6
#> EXCHA_A="-17.535779501620"/6
#> EXCHA_B="-15.711775290188"/6
#> CORR_E="-1.373170509937"/6
#> CASDFTE="-232.059886883211"/8
#>> 8
#> DENS_TT="41.988962556342"/6
#> DENS_A1="20.994480104414"/6
#> DENS_B1="20.994482451928"/6
#> DENS_A2="22.675385868259"/6
#> DENS_B2="19.313576688084"/6
#> EXCH_F="1"/6
#> CORR_F="1"/6
#> EXCHA_A="-15.814340833141"/6
#> EXCHA_B="-14.093017123984"/6
#> CORR_E="-3.469056843440"/6
#> CASDFTE="-230.815576382031"/8
#>> 11
#> DENS_TT="41.988962556342"/6
#> DENS_A1="20.994480104414"/6
#> DENS_B1="20.994482451928"/6
#> DENS_A2="24.396358080216"/6
#> DENS_B2="17.592604476127"/6
#> EXCH_F="1"/6
#> CORR_F="1"/6
#> EXCHA_A="-19.674957180662"/6
#> EXCHA_B="-13.488390852396"/6
#> CORR_E="-1.356938362725"/6
#> CASDFTE="-231.959447977250"/8
#>> 13
#> DENS_TT="41.988962556342"/6
#> DENS_A1="20.994480104414"/6
#> DENS_B1="20.994482451928"/6
#> DENS_A2="24.396358080216"/6
#> DENS_B2="17.592604476127"/6
#> EXCH_F="1"/6
#> CORR_F="1"/6
#> EXCHA_A="-19.782236352026"/6
#> EXCHA_B="-13.569012277443"/6
#> CORR_E="-1.363937763195"/6
#> CASDFTE="-232.154347974130"/8
#>> 15
#> DENS_TT="41.988962556342"/6
#> DENS_A1="20.994480104414"/6
#> DENS_B1="20.994482451928"/6
#> DENS_A2="24.396358080216"/6
#> DENS_B2="17.592604476127"/6
#> EXCH_F="1"/6
#> CORR_F="1"/6
#> EXCHA_A="-17.928779054931"/6
#> EXCHA_B="-12.080576443755"/6
#> CORR_E="-3.454268721387"/6
#> CASDFTE="-230.902785801539"/8
#>> 18
#> DENS_TT="41.988962556342"/6
#> DENS_A1="20.994480104414"/6
#> DENS_B1="20.994482451928"/6
#> DENS_A2="22.675385868259"/6
#> DENS_B2="19.313576688084"/6
#> EXCH_F="1.200000000000"/6
#> CORR_F="0.300000000000"/6
#> EXCHA_A="-20.926583431531"/6
#> EXCHA_B="-18.746608468251"/6
#> CORR_E="-0.409396035234"/6
#> CASDFTE="-237.521749516482"/8
#>> 19
#> DENS_TT="41.988962556342"/6
#> DENS_A1="20.994480104414"/6
#> DENS_B1="20.994482451928"/6
#> DENS_A2="24.396358080216"/6
#> DENS_B2="17.592604476127"/6
#> EXCH_F="1"/6
#> CORR_F="1"/6
#> EXCHA_A="-19.782236352026"/6
#> EXCHA_B="-13.569012277443"/6
#> CORR_E="-1.363937763195"/6
#> CASDFTE="-231.725734240320"/8
>>EOF
|
