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|
*-------------------------------------------------------------------------------
* Molecule: C2
* Basis: cc-pVDZ
* Symmetry: C1
* Features tested SEWARD, RASSCF, SCF
* Responsible person: F. Aquilante 090511
* Comments: Test of Constrained BLYP
*-------------------------------------------------------------------------------
*> IF ( $MOLCAS_NPROCS != 1)
*> EXIT 36
*> ENDIF
>>> COPY $Project.RasOrb .
&SEWARD &END
Title
C2 molecule
Basis Set
C.cc-pVDZ....
C1 0.0 0.0 -1.0
C2 0.0 0.0 1.0
End Of Basis
RICD
End Of Input
&SCF &END
FileOrb=$Project.RasOrb
Title
C2 singlet Constrained
UHF
Occupied
6
6
KSDFT
blyp
CONStraints
3
1 -1 -1
SAVEraged
AddCorrelation
pbe
End Of Input
>>FILE $Project.RasOrb
#INPORB 2.2
#INFO
* RASSCF average (pseudo-natural) orbitals
0 1 0
28
28
*BC:HOST lucifer PID 18197 DATE Wed Feb 23 12:53:59 2022
#EXTRAS
* ACTIVE TWO-EL ENERGY
0.646775354471E+01
#ORB
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-1.06444512446784E-01 7.25530964778162E-02 -9.62622077658162E-17 -1.73414029223308E-15 -1.53254486434346E-16
1.21979088020786E-01 -4.60227877092173E-16 -6.19119325200467E-01 6.61717157258916E-17 -1.74655353073368E-16
-1.27186094896904E-15 4.99301544439224E-15 5.40271744824806E-01 -3.68251844323151E-01 -1.06444512446435E-01
7.25530964777559E-02 1.38245437889910E-16 -1.83179715403679E-15 3.51624442545690E-17 -1.21979088021182E-01
4.23990212239399E-16 6.19119325202471E-01 -1.11285214945779E-16
* ORBITAL 1 22
1.26791550155727E-16 1.15149652806112E-15 -2.90130008069851E-15 1.06444512446785E-01 -7.25530964778217E-02
5.40271744826582E-01 -3.68251844323479E-01 -1.97106700958055E-16 -6.81748938196033E-16 7.61759250247888E-17
-6.19119325200461E-01 1.27109857414723E-17 -1.21979088020787E-01 1.93838565759171E-16 -2.55306509551530E-16
-1.36941171548372E-15 2.99090821189707E-15 1.06444512446434E-01 -7.25530964777519E-02 5.40271744824811E-01
-3.68251844323168E-01 -1.53494784148777E-16 -9.88551884507829E-16 -9.26243427548806E-17 6.19119325202475E-01
9.17640700210156E-17 1.21979088021181E-01 -6.71635308592250E-17
* ORBITAL 1 23
5.45865909134655E-15 2.51705270375164E-14 -1.26069501304021E-13 -1.70289589932513E-16 -9.11402820906464E-17
1.88011589785504E-16 -1.09723691299507E-16 -3.01495024436853E-15 -4.19727537467946E-14 3.40935480886763E-15
-1.31117752425945E-17 -6.18036941350790E-15 -3.30585322598611E-16 -8.65725319883594E-01 -4.72069286789893E-15
-2.30920842425593E-14 1.24705165923863E-13 1.86031568355218E-16 4.80747783789681E-17 4.96036139243371E-17
-8.53415844611442E-17 -3.49343154107687E-15 -4.04005225991461E-14 -3.40935480886411E-15 1.39318429891146E-16
4.21923409244044E-15 -1.59104114633468E-16 8.65725319882492E-01
* ORBITAL 1 24
7.63881109626875E-17 2.21905690896440E-16 -6.39348266035833E-17 7.60617453510885E-16 -3.69450012750968E-16
2.84419865883126E-16 -3.68650007203571E-16 -4.78524559738384E-17 8.16029628066358E-17 -8.65725319883594E-01
-2.38876784532483E-16 -7.59949533355072E-17 -8.55705864631149E-17 -3.42201994913974E-15 1.44216544896488E-17
1.51569065089846E-16 -2.33068913878720E-16 -3.53356048737406E-16 3.08817855096207E-16 -4.16739475862993E-16
3.48922555492768E-16 1.22600103721125E-16 -3.64143734061022E-17 8.65725319882491E-01 -7.80964006026417E-17
-1.00374102438802E-16 -2.22395508331266E-16 3.39668966859198E-15
* ORBITAL 1 25
-6.41811514157174E-01 -2.04712163553056E+00 1.65709862004079E+00 -3.48084807942824E-16 2.03905016543817E-16
-1.59723688135127E-16 4.00048537229869E-16 -2.17606647430949E-01 9.11622775652488E-01 -6.09170612197679E-17
7.25304449879307E-16 1.07709379405067E+00 4.89134715258727E-17 -5.59975326405230E-16 -6.41811514156182E-01
-2.04712163552655E+00 1.65709862003330E+00 6.60189534262518E-16 -2.84856128044413E-16 2.98844718564400E-17
-3.18133670855707E-16 2.17606647428142E-01 -9.11622775649215E-01 8.59557052102034E-17 6.70569207578706E-16
1.07709379405050E+00 3.88300557984497E-17 1.28763496360507E-15
* ORBITAL 1 26
3.50275571230867E-16 7.92595278936506E-16 -2.88165406555340E-16 -7.70534517179933E-02 -6.29416819648200E-03
1.12641021133155E+00 9.20116512665062E-02 7.61377350495168E-17 -2.81916964588182E-16 -4.32891436853192E-17
1.39311927923981E+00 -5.10452547930627E-16 -9.52980078131707E-02 -3.84678456319602E-17 3.27690032854497E-16
8.01750359892738E-16 -1.14594707669862E-15 7.70534517180087E-02 6.29416819647379E-03 -1.12641021133180E+00
-9.20116512663638E-02 -3.40217906276919E-16 6.22228822424150E-16 7.51131351002608E-17 1.39311927923882E+00
-4.70779002168438E-16 -9.52980078131036E-02 -1.39768659367239E-16
* ORBITAL 1 27
2.37215995187469E-17 -2.17273652579149E-16 -1.01249420762989E-15 1.12641021133155E+00 9.20116512665066E-02
7.70534517179929E-02 6.29416819648118E-03 -1.17366451110418E-15 -1.88851664680450E-18 -1.45910471032785E-17
9.52980078131701E-02 -1.78815070263439E-16 1.39311927923981E+00 -1.35651080398528E-16 2.72114383233397E-16
-2.55864348247577E-16 1.11046553998414E-15 -1.12641021133179E+00 -9.20116512663718E-02 -7.70534517180091E-02
-6.29416819647237E-03 4.56337920183350E-16 -5.55561381956743E-16 9.89735815546177E-17 9.52980078131031E-02
9.43033433168893E-17 1.39311927923882E+00 1.55317081824888E-16
* ORBITAL 1 28
-9.68179227491163E-01 -3.74414125223802E+00 -8.68902836091253E-02 -9.43833984429365E-16 3.23207169838896E-16
2.00722527669066E-16 1.19096974984690E-17 -2.76347865552370E+00 3.25094218161327E-01 -8.42531199718743E-18
-1.15683658880609E-17 -1.08576872475431E+00 -7.20621537520582E-18 6.68140686633347E-16 9.68179227492082E-01
3.74414125223772E+00 8.68902836085084E-02 1.48074481986393E-15 -3.58561470313808E-16 1.02229961833348E-15
-2.33783889341696E-16 -2.76347865552413E+00 3.25094218161684E-01 1.24886310689248E-17 -4.94242086884369E-20
1.08576872475348E+00 -3.75565609462774E-17 -4.25430452970983E-16
#OCC
* OCCUPATION NUMBERS
2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 1.92860940005952E+00 1.92860940005952E+00
1.52355672543759E+00 4.73843303146789E-01 7.26905856482900E-02 7.26905856482871E-02 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
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 1.9286 1.9286 1.5236 0.4738 0.0727 0.0727 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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
-1.1254E+01 -1.1244E+01 -1.0829E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 4.1692E-01
5.5947E-01 6.0968E-01 6.0968E-01 7.0799E-01 7.0799E-01 7.5443E-01 1.0981E+00 1.2231E+00 1.2231E+00 1.4425E+00
1.5330E+00 1.5330E+00 1.7321E+00 1.7321E+00 2.0947E+00 2.2638E+00 2.2638E+00 3.1313E+00
#INDEX
* 1234567890
0 iii222222s
1 ssssssssss
2 ssssssss
>>EOF
>>FILE checkfile
* This file is autogenerated:
* Molcas version 22.02-49-g93bd2f379
* Linux lucifer 5.13.0-30-generic #33~20.04.1-Ubuntu SMP Mon Feb 7 14:25:10 UTC 2022 x86_64 x86_64 x86_64 GNU/Linux
* Wed Feb 23 15:28:47 2022
*
#>> 1
#> POTNUC="18"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-36.987046619188"/5
#>> 2
#> SCF_ITER="6"/8
#> E_CNO="-75.693279649019"/4
#> E_SCF="-75.696835588832"/4
#> DFT_ENERGY="-10.752796709278"/6
#> NQ_DENSITY="6.000000106207"/8
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="0.000000000001"/2
#> MLTPL__2[0]="-0.759124579290"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="-0.000000000000"/2
#> MLTPL__2[3]="-0.759124579290"/2
#> MLTPL__2[4]="-0.000000000000"/2
#> MLTPL__2[5]="1.518249158581"/2
>>EOF
|
