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|
* Molecule: LiF
* Basis: STO-3G
* Symmetry: C2V
* Features tested: CMS-PDFT gradient calculation
* Responsible person: Jie J. Bao, 2022
* Comments:
*-------------------------------------------------------------------------------
&GATEWAY
coord
2
Angstrom
Li 0.0 0.0 -0.8
F 0.0 0.0 1.0
basis=6-31G
group=C1
&SEWARD
grid input
grid=coarse
end of grid-input
>>COPY InitOrb INPORB
&RASSCF; nActEl=8 0 0
LumOrb
Inactive=2
Ras2=5; CIRoot=2 2 1;RLXR=2
CMSI
CMSO=Jacobi
&MCPDFT; FUNC=ft:LSDA; GRAD;MSPD
&SLAPAF
>>FILE InitOrb
#INPORB 2.2
#INFO
* RASSCF average (pseudo-natural) orbitals
0 1 0
18
18
*BC:HOST BariumOxide PID 9752 DATE Wed Nov 3 15:48:58 2021
#EXTRAS
* ACTIVE TWO-EL ENERGY
0.142389596942E+02
#ORB
* ORBITAL 1 1
-1.81706586111708E-03 8.70573945296232E-04 -9.29351332278343E-05 2.19097289545417E-06 -2.45623913683606E-08
9.31261192212370E-07 -1.04400314475113E-08 1.35463888939159E-03 -2.95779217814041E-04 9.95566623211700E-01
2.10050039399189E-02 -5.32171208980133E-03 2.44004942371378E-05 1.77277809926938E-05 1.03712996671691E-05
7.53509840030033E-06 -4.17443381069318E-04 7.06094131056116E-04
* ORBITAL 1 2
-8.84145053077425E-03 -1.57992911281634E-02 7.61396157839963E-03 -4.04773371856468E-07 3.94533371996366E-09
-1.72047564669685E-07 1.67697821098962E-09 -9.84798374250033E-03 1.34639323810461E-02 -2.38750173141274E-01
5.21428516072142E-01 5.65590783245004E-01 -4.50256612574985E-06 -3.27188116695282E-06 -1.91380266851643E-06
-1.39070355114974E-06 8.00670051296130E-02 4.75561157338734E-02
* ORBITAL 1 3
-9.98977072036529E-01 -1.53471580972521E-02 7.04372851478868E-03 -3.07463460765001E-07 2.42868633416430E-09
-1.30685643738911E-07 1.03230907054007E-09 4.20564668229109E-03 -2.48559834616906E-03 -3.19350681865620E-03
3.41086406559723E-03 3.42423687376672E-03 -3.44022751291728E-06 -2.49953669760731E-06 -1.46225031573382E-06
-1.06241470879945E-06 2.55416467796347E-03 1.48217377093353E-03
* ORBITAL 1 4
-5.62714916119957E-06 -2.94360253550740E-07 1.28611308680973E-07 5.44852907028559E-02 -6.20458626230574E-04
2.31586814022238E-02 -2.63722625741208E-04 -1.57619228942523E-07 1.33988913171037E-07 -4.18183574780245E-05
3.02308290046541E-06 4.41012472536476E-06 6.06706564246898E-01 4.40784423802691E-01 2.57877380314775E-01
1.87353061936330E-01 9.48780360184726E-07 5.70139943135415E-07
* ORBITAL 1 5
-2.96586194208617E-12 7.81275585946813E-12 -5.42416438118510E-12 2.59888874236515E-02 -4.43578907799338E-05
-6.11438992870120E-02 1.04360533208834E-04 8.16139093512070E-12 -5.52661804271591E-12 2.42514813334558E-12
-5.72983324554585E-12 -6.79875967689678E-12 2.52314887515893E-01 1.92634964734081E-01 -5.93619720837893E-01
-4.53211124833054E-01 -3.41573413701098E-11 -2.71767211682119E-11
* ORBITAL 1 6
7.26560172035479E-02 -1.35764700312564E-01 3.77303860309276E-03 -3.59874876157703E-08 -7.08527943857961E-09
-1.52997256639907E-08 -3.01110993385218E-09 -8.95544388272491E-02 8.15916136738579E-02 2.23720679590512E-02
-4.36527517939763E-02 -3.13576296767509E-02 -3.02786426267095E-07 -2.19468223053364E-07 -1.28736668520791E-07
-9.33110237833117E-08 6.36028771694277E-01 4.65341329054541E-01
* ORBITAL 1 7
-1.69403307838288E-01 3.73268707444557E-01 6.52268518610929E-01 1.34293124400919E-07 7.81413072261393E-08
5.70878228716885E-08 3.32094508820368E-08 -1.27319344686499E-01 -1.14598138170434E-01 2.10531939067635E-02
-4.36833321902158E-02 -1.39623270355586E-01 -5.90402889856331E-08 -2.73772647209161E-08 -2.51022621399394E-08
-1.16360676632859E-08 1.34255373492857E-01 8.13400077216597E-02
* ORBITAL 1 8
3.84299386308768E-08 8.95429719060052E-08 -2.75428844240913E-07 -3.05170944276942E-02 9.51257761531823E-01
-1.29711278307071E-02 4.04327025537688E-01 1.01120665942309E-08 9.76656775221814E-08 -1.59518952793934E-09
2.55792305950195E-09 7.06138310584376E-09 -7.16686321496805E-02 -8.68134111309609E-02 -3.04623688944246E-02
-3.68995762381660E-02 -5.73369209438821E-09 -6.60266839706058E-09
* ORBITAL 1 9
4.40088469656018E-13 2.23293725951755E-12 -4.22083562330312E-12 1.57850098559717E-02 -4.06520951164594E-01
-3.71372977823558E-02 9.56419397193292E-01 8.19533374357978E-13 -4.11781238735464E-13 3.42272483329931E-14
-8.70413067626701E-14 1.03739315171221E-13 3.12532696552175E-02 3.94916352018683E-02 -7.35293795644677E-02
-9.29117326651611E-02 -3.94854936429009E-13 -6.91422094080314E-13
* ORBITAL 1 10
-5.06152993964444E-02 -5.31946018477972E-02 3.30403695079388E-01 1.42648671921292E-08 -6.21618379631227E-08
6.06247646356969E-09 -2.64205936488550E-08 -2.91540393766234E-01 1.24296164823225E+00 3.30329753162520E-02
-5.41516370410254E-02 -2.65138161589989E-01 5.27549718949649E-09 4.92805807438289E-09 2.24229228267132E-09
2.09468194513106E-09 -1.02387577338980E-02 -5.14963644929910E-02
* ORBITAL 1 11
-8.42867333611948E-02 -2.05949447020353E+00 2.08028334345864E+00 1.19038628456047E-07 -3.39191829231753E-08
5.05948822025339E-08 -1.44146331188461E-08 7.71570269230949E-01 -5.72775759757670E-01 9.33251357634823E-03
-1.65161657466654E-02 -8.07686560339217E-02 -8.93974661572240E-09 -1.29474019062753E-08 -3.79977258319715E-09
-5.50343973911528E-09 -2.05815781512205E-02 -5.39345842997483E-02
* ORBITAL 1 12
-6.75661054510834E-13 2.75238342553154E-12 1.60818407170252E-12 6.60477728409251E-01 -5.13921998062520E-01
-1.55390199902093E+00 1.20910120932876E+00 -2.63058211820065E-12 4.15950826556783E-13 -7.82022323141046E-14
2.26704351323650E-14 -4.88083857860522E-14 -3.04076089297460E-02 -4.04954799029592E-02 7.15397995354481E-02
9.52734731649663E-02 3.75994669398787E-13 8.93762599727772E-13
* ORBITAL 1 13
-2.41116894577433E-08 -1.31188846110334E-07 2.31054625774407E-07 -1.55381057379536E+00 1.21314285626234E+00
-6.60438868607867E-01 5.15639878492992E-01 3.72232614605751E-08 -4.02409922730959E-08 2.35317658228335E-09
-3.58332686440309E-09 -2.09241065555998E-08 7.01056283728392E-02 8.91180741989816E-02 2.97980221214063E-02
3.78791604541062E-02 2.72731605919430E-09 2.71258032233400E-09
* ORBITAL 1 14
3.68819769992613E-02 1.33328254763285E+00 -1.01427621775791E+00 -9.23971187929035E-09 -2.22676924966838E-08
-3.92898642757573E-09 -9.46428135146247E-09 1.70953852107078E+00 -1.06211260879712E+00 4.47394217303401E-02
-6.75536033619991E-02 -4.70108880342438E-01 5.04119532859910E-09 4.23588543809269E-09 2.14358101305978E-09
1.80260923809731E-09 1.77343181314951E-01 2.70115077878972E-01
* ORBITAL 1 15
1.88491455492204E-09 -8.93149145107387E-09 -5.84781848946666E-09 -2.01915821197966E-01 3.60345652417116E-02
-8.58232398958199E-02 1.53162992327583E-02 3.70287135882193E-09 3.85270544002228E-09 -1.77426482859985E-09
1.62470599521393E-08 -1.40776543879398E-08 -8.71500895033645E-01 9.98622193515943E-01 -3.70426794390048E-01
4.24459022436891E-01 6.41389134684007E-09 -1.05768131878065E-08
* ORBITAL 1 16
-1.20730381383299E-12 -1.14857062898252E-11 5.39516424618970E-12 8.42275716517425E-02 -1.49793407155733E-02
-1.98161702104273E-01 3.52418049621844E-02 -8.15946172112343E-12 7.62107113910661E-12 -6.36582900957178E-13
6.30223373098926E-12 -3.19366312760727E-12 3.74123561711054E-01 -4.21610410623983E-01 -8.80198257321439E-01
9.91920281602241E-01 1.47906930239533E-11 -2.12819017201537E-11
* ORBITAL 1 17
8.94735719945732E-02 4.77620777292745E-01 -3.63603873423505E-01 1.87889529765990E-09 1.34481945940508E-09
7.95089930517317E-10 5.72125795937969E-10 3.70106414189298E-01 -3.59332726464302E-01 4.52633178420603E-02
-4.77486999466383E-01 3.73879219407314E-01 -1.09996317945372E-08 1.09351594662184E-08 -4.69453476718513E-09
4.66768760458106E-09 -8.96477110359407E-01 1.10587856979632E+00
* ORBITAL 1 18
5.44697375153079E-02 5.71028666850675E-01 -1.46565121965285E-01 4.25418550678825E-09 -1.95453519188333E-11
1.80810173343561E-09 -8.30881366784312E-12 7.31240952649642E-01 -2.57795681206529E-01 -9.92464702403873E-02
1.52119810978199E+00 -1.83451134226546E+00 4.51395343359346E-09 -7.37412572759896E-09 1.91674285994401E-09
-3.13294880880486E-09 -3.40815497670223E-01 5.56964379001425E-01
#OCC
* OCCUPATION NUMBERS
2.00000000000000E+00 2.00000000000000E+00 1.99999487599451E+00 1.99999712086520E+00 1.49999679263787E+00
1.99002048649821E+00 5.09990724004217E-01 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 0.00000000000000E+00
#OCHR
* OCCUPATION NUMBERS (HUMAN-READABLE)
2.0000 2.0000 2.0000 2.0000 1.5000 1.9900 0.5100 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
#ONE
* ONE ELECTRON ENERGIES
-2.6281E+01 -1.4757E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 6.4273E-02 6.4505E-02 1.0038E-01
2.0707E-01 2.2383E-01 2.2386E-01 3.3475E-01 1.5478E+00 1.5605E+00 1.6173E+00 1.9871E+00
#INDEX
* 1234567890
0 ii22222sss
1 ssssssss
>>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="7.937658158160"/12
#>> 2
#> POTNUC="7.937658158160"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="3.625748082219"/5
#> SEWARD_ATTRACT="-10.716903340111"/5
#>> 3
#> RASSCF_ITER="4"/8
#> E_RASSCF[0]="-106.880960590165"/8
#> E_RASSCF[1]="-106.749107097178"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000000087471"/5
#> MLTPL__1[1]="-0.000000037182"/5
#> MLTPL__1[2]="-2.944274684465"/5
#> MLTPL__2[0]="-2.461204391696"/5
#> MLTPL__2[1]="0.027450543140"/5
#> MLTPL__2[2]="0.000000276976"/5
#> MLTPL__2[3]="-2.514119413148"/5
#> MLTPL__2[4]="0.000000117733"/5
#> MLTPL__2[5]="4.975323804844"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000000661372"/5
#> MLTPL__1[1]="-0.000000281132"/5
#> MLTPL__1[2]="1.295184103731"/5
#> MLTPL__2[0]="2.806272458161"/5
#> MLTPL__2[1]="-0.339367658452"/5
#> MLTPL__2[2]="0.000003022133"/5
#> MLTPL__2[3]="3.460454302119"/5
#> MLTPL__2[4]="0.000001284666"/5
#> MLTPL__2[5]="-6.266726760279"/5
#>> 4
#> DENS_TT="11.999845646208"/6
#> DENS_A1="5.999922823104"/6
#> DENS_B1="5.999922823104"/6
#> DENS_A2="6.813691516092"/6
#> DENS_B2="5.186154130117"/6
#> EXCH_F="1"/6
#> CORR_F="1"/6
#> EXCHA_A="-6.495175978806"/6
#> EXCHA_B="-4.551412932571"/6
#> CORR_E="-1.074276818078"/6
#> CASDFTE="-106.830772052536"/8
#> DENS_TT="11.998977273593"/6
#> DENS_A1="5.999488636797"/6
#> DENS_B1="5.999488636797"/6
#> DENS_A2="7.393189553370"/6
#> DENS_B2="4.605787720224"/6
#> EXCH_F="1"/6
#> CORR_F="1"/6
#> EXCHA_A="-6.372084916547"/6
#> EXCHA_B="-4.144503310287"/6
#> CORR_E="-1.019127641296"/6
#> CASDFTE="-106.626677550125"/8
#> MSPDFTE[0]="-106.830772052536"/8
#> MSPDFTE[1]="-106.626677550125"/8
#>> 5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000000661372"/5
#> MLTPL__1[1]="-0.000000281132"/5
#> MLTPL__1[2]="1.295184103731"/5
#> MLTPL__2[0]="2.806272458161"/5
#> MLTPL__2[1]="-0.339367658452"/5
#> MLTPL__2[2]="0.000003022133"/5
#> MLTPL__2[3]="3.460454302119"/5
#> MLTPL__2[4]="0.000001284666"/5
#> MLTPL__2[5]="-6.266726760279"/5
#>> 6
#> GRAD[0]="-0.000000065968"/6
#> GRAD[1]="0.000000077836"/6
#> GRAD[2]="0.027760932631"/6
#> GRAD[3]="0.000000065968"/6
#> GRAD[4]="-0.000000077836"/6
#> GRAD[5]="-0.027760932631"/6
#>> 7
#>> 8
#>> 9
>>EOF
|
