loos/CASPT3
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity
05156bd1d2
CASPT3/Data/archive/acrolein_cas6pt3_avtz_S0min_sa4_3Ap_triplet.out
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

2083 lines
87 KiB
Plaintext
Raw Blame History

Working directory : /state/partition1/1203741/molpro.2qc353Q74w/
Global scratch directory : /state/partition1/1203741/molpro.2qc353Q74w/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition1/1203741/molpro.2qc353Q74w/
id : irsamc
Nodes nprocs
compute-14-5.local 1
GA implementation: MPI file
GA implementation (serial work in mppx): MPI file
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
Variables initialized (1009), CPU time= 0.00 sec
***,acrolein, CASPT3(6,6)/aug-cc-pVTZ 1A' and triplet 2A',3A',4A' calculation includ
memory,2000,m
file,2,acrolein_sa4cas6_avtz_3ap.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
8
CC3/aug-cc-pVTZ S0 optimised geometry
C -1.11645072 -0.68348783 0.00000000
C 1.20647847 0.83714564 0.00000000
C 3.46831059 -0.28872636 0.00000000
O -3.23666415 0.19187203 0.00000000
H -0.80613858 -2.74747338 0.00000000
H 0.98699813 2.86613511 0.00000000
H 5.20930864 0.77443560 0.00000000
H 3.60951559 -2.33000749 0.00000000}
BASIS=AVTZ
INT
{MULTI
occ,14,4
closed,12,0
wf,30,1,0
wf,30,1,2
state,3
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,30,1,0}
{RS3,shift=0.3
wf,30,1,2}
{RS3,shift=0.3
wf,30,1,2
state,1,2}
{RS3,shift=0.3
wf,30,1,2
state,1,3}
{RS3,shift=0.3,ipea=0.25
wf,30,1,0}
{RS3,shift=0.3,ipea=0.25
wf,30,1,2}
{RS3,shift=0.3,ipea=0.25
wf,30,1,2
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,30,1,2
state,1,3}
Commands initialized (810), CPU time= 0.01 sec, 661 directives.
Default parameters read. Elapsed time= 0.10 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2021.2 linked Jun 2 2021 16:00:59
**********************************************************************************************************************************
LABEL * acrolein, CASPT3(6,6)/aug-cc-pVTZ 1A' and triplet 2A',3A',4A' calculat
64 bit serial version DATE: 12-Mar-22 TIME: 23:13:30
**********************************************************************************************************************************
SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
**********************************************************************************************************************************
Memory per process: 2000 MW
Total memory per node: 2000 MW
GA preallocation disabled
GA check disabled
Variable memory set to 2000.0 MW
Permanent file 2 acrolein_sa4cas6_avtz_3ap.wfu assigned. Implementation=df Size= 19.41 MB
PROGRAM * RESTART
Reading variables from file 2
_AVOGAD = 0.60221367D+24 1/MOL
_BOLTZ = 0.00000000
_JOULE = 0.00000000
_PLANCK = 0.00000000
_ENULL = 0.00000000
_AMU2AU = 1822.88839000
_EV = 0.03674932
_KJOULE = 0.00038088
_KJOULE/MOL = 0.00038088
_CM = 0.00000456
_CM-1 = 0.00000456
_DEB2SI = 0.00000000
_KCAL = 0.00159360
_KCAL/MOL = 0.00159360
_KELVIN = 0.00000317
_HERTZ = 0.00000000
_HZ = 0.00000000
_TOA = 0.52917721
_TOANG = 0.52917721
_TOCM = 0.21947463D+06 CM-1
_TODEBYE = 2.54158000
_TOE = 0.00000000
_TOEV = 27.21138505
_TOHERTZ = 0.65796839D+16 HZ
_TOHZ = 0.65796839D+16 HZ
_TOK = 0.31577504D+06 K
_TOKCAL = 627.50960000
_TOKELVIN = 0.31577504D+06 K
_TOKJ = 2625.50000000
_TOKJOULE = 2625.50000000
_TOKG = 0.00000000
_ANG = 1.88972612
_ANGSTROM = 1.88972612
_FNUC = 0.00000000
_BASIS = AVTZ
_ZUNIT = BOHR
_NELEC = 30.00000000
_PROGRAM = MULTI
_DMX(1:4) = 1.12058845 1.04687517 0.51618561 1.18941888
_DMY(1:4) = -0.30180320 -0.18703508 -0.17746398 2.91100698
_DMZ(2:4) = 0.00000000 0.00000000 0.00000000
_DMX_SCF = 1.47962598
_DMY_SCF = -0.34555898
_DMZ_SCF = 0.00000000
_HOMO = 2.20000000
_EHOMO = -0.40189805
_LUMO = 14.10000000
_ELUMO = 0.02442381
_ENERGU = -191.23399815
_ENERGY(1:4) = -190.88771130 -190.74482295 -190.67131728 -190.62581622
_ENERGY_METHOD = MULTI
_ENERGY_BASIS = aug-cc-pVTZ
_ENERGY_AVRG = -190.73241694
_ENUC = 103.18865130
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2140.20000000
_STATUS = 1.00000000
_TROV = 1.00000000
_HMAT = -191.18550697
_VERSION = 0.20190010D+07
_DATE = 11-Sep-19
_LASTORB = MCSCF
_MACHINE = 64 bit serial version
_OUTPUT = /home/boggio/ACROLEIN/molpro.xml
_PGROUP = Cs
_TIME = 22:06:16
_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
_DMX_CC(1:4) = -9.07416860 -9.07416860 -9.07416860 -9.07416860
_DMY_CC(1:4) = 0.51696516 0.51696516 0.51696516 0.51696516
_DMZ_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMX_NUC(1:4) = 4.45640062 4.45640062 4.45640062 4.45640062
_DMY_NUC(1:4) = -0.71234522 -0.71234522 -0.71234522 -0.71234522
_DMZ_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 7 19.41 500 610 700 1000 520 2100 2140
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.13 0.02
REAL TIME * 0.19 SEC
DISK USED * 30.90 MB
**********************************************************************************************************************************
SETTING GEOMTYP = XYZ
ZUNIT=BOHR
SETTING BASIS = AVTZ
Using spherical harmonics
Library entry C S aug-cc-pVTZ selected for orbital group 1
Library entry C P aug-cc-pVTZ selected for orbital group 1
Library entry C D aug-cc-pVTZ selected for orbital group 1
Library entry C F aug-cc-pVTZ selected for orbital group 1
Library entry O S aug-cc-pVTZ selected for orbital group 2
Library entry O P aug-cc-pVTZ selected for orbital group 2
Library entry O D aug-cc-pVTZ selected for orbital group 2
Library entry O F aug-cc-pVTZ selected for orbital group 2
Library entry H S aug-cc-pVTZ selected for orbital group 3
Library entry H P aug-cc-pVTZ selected for orbital group 3
Library entry H D aug-cc-pVTZ selected for orbital group 3
PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group Cs
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 -1.116450720 -0.683487830 0.000000000
2 C 6.00 1.206478470 0.837145640 0.000000000
3 C 6.00 3.468310590 -0.288726360 0.000000000
4 O 8.00 -3.236664150 0.191872030 0.000000000
5 H 1.00 -0.806138580 -2.747473380 0.000000000
6 H 1.00 0.986998130 2.866135110 0.000000000
7 H 1.00 5.209308640 0.774435600 0.000000000
8 H 1.00 3.609515590 -2.330007490 0.000000000
Bond lengths in Bohr (Angstrom)
1-2 2.776387252 1-4 2.293809032 1-5 2.087182305 2-3 2.526553443 2-6 2.040825786
( 1.469200862) ( 1.213831466) ( 1.104489311) ( 1.336994504) ( 1.079958497)
3-7 2.039947932 3-8 2.046159208
( 1.079493957) ( 1.082780823)
Bond angles
1-2-3 120.32774094 1-2-6 117.03571102 2-1-4 124.35651215 2-1-5 114.65936093
2-3-7 122.12641805 2-3-8 120.41985516 3-2-6 122.63654804 4-1-5 120.98412691
7-3-8 117.45372679
NUCLEAR CHARGE: 30
NUMBER OF PRIMITIVE AOS: 376
NUMBER OF SYMMETRY AOS: 332
NUMBER OF CONTRACTIONS: 276 ( 184A' + 92A" )
NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" )
NUMBER OF OUTER CORE ORBITALS: 4 ( 4A' + 0A" )
NUMBER OF VALENCE ORBITALS: 20 ( 16A' + 4A" )
NUCLEAR REPULSION ENERGY 103.18865130
Eigenvalues of metric
1 0.756E-05 0.118E-04 0.202E-04 0.287E-04 0.292E-04 0.359E-04 0.768E-04 0.824E-04
2 0.902E-03 0.119E-02 0.258E-02 0.282E-02 0.446E-02 0.460E-02 0.532E-02 0.698E-02
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
1909.195 MB (compressed) written to integral file ( 57.4%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 372436171. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 24 SEGMENT LENGTH: 15999503 RECORD LENGTH: 524288
Memory used in sort: 16.56 MW
SORT1 READ 415754931. AND WROTE 361247099. INTEGRALS IN 1048 RECORDS. CPU TIME: 4.42 SEC, REAL TIME: 6.52 SEC
SORT2 READ 361247099. AND WROTE 372436171. INTEGRALS IN 7283 RECORDS. CPU TIME: 3.75 SEC, REAL TIME: 4.94 SEC
FILE SIZES: FILE 1: 1941.4 MBYTE, FILE 4: 4395.7 MBYTE, TOTAL: 6337.1 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 1714.30 500 700 610 900 950 970 1000 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
2 7 19.41 500 610 700 1000 520 2100 2140
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 24.62 24.49 0.02
REAL TIME * 29.73 SEC
DISK USED * 5.92 GB
**********************************************************************************************************************************
PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
Number of closed-shell orbitals: 12 ( 12 0 )
Number of active orbitals: 6 ( 2 4 )
Number of external orbitals: 258 ( 170 88 )
State symmetry 1
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 95 (208 determinants, 400 intermediate states)
State symmetry 2
Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=1
Number of states: 3
Number of CSFs: 93 (113 determinants, 225 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged)
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
Weight factors for state symmetry 1: 0.25000
Weight factors for state symmetry 2: 0.25000 0.25000 0.25000
Number of orbital rotations: 2756 ( 24 closed/active, 2040 closed/virtual, 0 active/active, 692 active/virtual )
Total number of variables: 3303
Second-order MCSCF: L-BFGS accelerated
ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 5 4 0 -190.73241694 -190.73241694 -0.00000000 0.00000000 0.00000000 0.00000000 0.11E-08 5.16
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.24E-10)
Final energy: -190.73241694
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 4 1 s 0.99833
2.1 2.00000 0.00000 1 1 s 1.00065
3.1 2.00000 0.00000 2 1 s 0.99345
4.1 2.00000 0.00000 3 1 s 0.99357
5.1 2.00000 0.00000 1 2 s 0.41485 4 2 s 0.82365
6.1 2.00000 0.00000 1 2 s 0.25165 2 2 s 0.64795 3 2 s 0.54309
7.1 2.00000 0.00000 1 2 s -0.54540 2 1 px 0.33410 3 2 s 0.52060 4 2 s 0.32125
5 1 s -0.26278 7 1 s 0.29540
8.1 2.00000 0.00000 1 2 s -0.32272 1 1 py 0.30227 2 2 s 0.42088 3 2 s -0.27868
5 1 s -0.40104 6 1 s 0.41264 8 1 s -0.30049
9.1 2.00000 0.00000 1 1 px -0.41280 1 1 py 0.27726 2 1 py 0.25359 4 2 s -0.26375
4 1 px 0.61557 5 1 s -0.27282 7 1 s 0.27486
10.1 2.00000 0.00000 1 1 py 0.46351 2 1 px -0.40776 3 1 py -0.41007 5 1 s -0.39927
8 1 s 0.43029
11.1 2.00000 0.00000 2 1 px 0.38580 2 1 py -0.32809 3 1 px -0.59417 4 1 px 0.29267
5 1 s -0.25235 6 1 s -0.31772 7 1 s -0.50816
12.1 2.00000 0.00000 2 1 py -0.41618 3 1 py 0.49917 6 1 s -0.50986 6 3 s 0.26065
7 1 s 0.42670 8 1 s -0.54469 8 3 s 0.26357
13.1 1.00000 0.00000 4 1 px 0.33870 4 1 py 0.83691 5 1 s 0.32301 6 3 s 0.30418
14.1 1.00000 0.00000 1 4 s -0.32697 1 5 s -1.24294 1 3 py 0.54278 1 4 py 0.33209
2 5 s 0.89360 2 4 py -0.62622 2 3 d2+ -0.32937 3 5 s -1.26430
5 3 s 0.73941 5 4 s 1.51036 6 3 s -0.45730 6 4 s 0.42993
7 3 s 0.66249
1.2 1.00000 0.00000 1 1 pz 0.45990 2 1 pz 0.43108 3 1 pz 0.32930 4 1 pz 0.46580
2.2 1.00000 0.00000 2 1 pz 0.42688 3 1 pz 0.44497 4 1 pz -0.61402
3.2 1.00000 0.00000 1 1 pz -0.49806 2 1 pz -0.36264 3 1 pz 0.61600 4 1 pz 0.50815
4.2 1.00000 0.00000 1 1 pz 0.67554 2 1 pz -0.68721 3 1 pz 0.44221 4 1 pz -0.50482
CI Coefficients of symmetry 1 (Singlet)
=======================================
20 2200 0.94019984
20 2020 -0.16581801
20 2ba0 -0.10811247
20 2ab0 0.10811247
20 baab -0.10423575
20 abba -0.10423575
20 0220 -0.09384151
20 abab 0.08348075
20 baba 0.08348075
20 0202 -0.07399017
20 2002 -0.07219117
Energy: -190.88771130
CI Coefficients of symmetry 1 (Triplet)
=======================================
aa 2200 0.00537955 -0.00596633 0.94546191
20 2aa0 0.87468303 -0.26751013 -0.00629774
20 a2a0 0.20874885 0.74369261 0.00419323
20 2a0a 0.19703167 0.54174737 0.00047393
20 a20a 0.30161032 -0.10449626 -0.00200482
aa 2ba0 -0.00102481 -0.00007626 0.17154468
20 aa20 -0.13233884 0.01014004 0.00148124
aa 2ab0 -0.00230794 0.00127201 -0.13078621
20 0a2a -0.05480763 -0.12534896 -0.00015485
20 20aa -0.03727820 0.12494479 0.00133160
20 a0a2 -0.03053857 -0.12229586 -0.00050721
20 a02a -0.11781022 0.04389806 0.00089461
20 0aa2 -0.10228348 0.02685064 0.00084553
aa 2020 -0.00146061 0.00079134 -0.09344253
aa 0220 -0.00039564 0.00022298 -0.09134129
20 abaa -0.09079960 -0.05099552 0.00083149
20 aaab 0.04727329 0.08573371 0.00001256
20 aaba 0.02629586 -0.08015281 -0.00101788
aa 2b0a -0.00044748 -0.00053619 -0.07460241
aa baab -0.00093099 0.00030134 -0.05844383
aa ba20 -0.00047643 0.00049717 -0.05826624
aa 0202 -0.00054459 0.00043674 -0.05825872
aa ab20 0.00065077 0.00018713 0.05785035
aa 2a0b 0.00055882 -0.00101607 0.05750979
aa abba -0.00058398 0.00064360 -0.05604305
20 02aa 0.00645269 -0.05522632 -0.00062221
Energy: -190.74482295 -190.67131728 -190.62581622
Results for state 1.1 Singlet
=============================
!MCSCF STATE 1.1 Singlet Energy -190.887711301449
Nuclear energy 103.18865130
Kinetic energy 191.01198221
One electron energy -463.63827910
Two electron energy 169.56191650
Virial ratio 1.99934941
!MCSCF STATE 1.1 Singlet Dipole moment 1.12058845 -0.30180320 0.00000000
Dipole moment /Debye 2.84806520 -0.76705698 0.00000000
Results for state 1.1 Triplet
=============================
!MCSCF STATE 1.1 Triplet Energy -190.744822950765
Nuclear energy 103.18865130
Kinetic energy 191.30576038
One electron energy -463.44518291
Two electron energy 169.51170866
Virial ratio 1.99706785
!MCSCF STATE 1.1 Triplet Dipole moment 1.04687517 -0.18703508 0.00000000
Dipole moment /Debye 2.66071699 -0.47536461 0.00000000
Results for state 2.1 Triplet
=============================
!MCSCF STATE 2.1 Triplet Energy -190.671317282417
Nuclear energy 103.18865130
Kinetic energy 191.48564865
One electron energy -463.31806910
Two electron energy 169.45810052
Virial ratio 1.99574730
!MCSCF STATE 2.1 Triplet Dipole moment 0.51618561 -0.17746398 0.00000000
Dipole moment /Debye 1.31192702 -0.45103891 0.00000000
Results for state 3.1 Triplet
=============================
!MCSCF STATE 3.1 Triplet Energy -190.625816220503
Nuclear energy 103.18865130
Kinetic energy 189.57075771
One electron energy -457.91854391
Two electron energy 164.10407639
Virial ratio 2.00556551
!MCSCF STATE 3.1 Triplet Dipole moment 1.18941887 2.91100698 0.00000000
Dipole moment /Debye 3.02300321 7.39855713 0.00000000
State-averaged charge density matrix saved on record 2140.2 (density set 1)
Expectation values: (only non-zero values are shown)
!MCSCF expec <1.1 Singlet|DMX|1.1 Singlet> 1.120588451694 au = 2.848065197058 Debye
!MCSCF expec <1.1 Triplet|DMX|1.1 Triplet> 1.046875169583 au = 2.660716993509 Debye
!MCSCF expec <2.1 Triplet|DMX|2.1 Triplet> 0.516185610511 au = 1.311927023962 Debye
!MCSCF expec <3.1 Triplet|DMX|3.1 Triplet> 1.189418870975 au = 3.023003214093 Debye
!MCSCF expec <1.1 Singlet|DMY|1.1 Singlet> -0.301803202165 au = -0.767056982558 Debye
!MCSCF expec <1.1 Triplet|DMY|1.1 Triplet> -0.187035076852 au = -0.475364610626 Debye
!MCSCF expec <2.1 Triplet|DMY|2.1 Triplet> -0.177463981841 au = -0.451038906966 Debye
!MCSCF expec <3.1 Triplet|DMY|3.1 Triplet> 2.911006982819 au = 7.398557127393 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -20.64910 4 1 s 0.99833
2.1 2.00000 -11.34151 1 1 s 1.00065
3.1 2.00000 -11.26533 2 1 s 0.99345
4.1 2.00000 -11.25846 3 1 s 0.99357
5.1 2.00000 -1.45962 1 2 s 0.41485 4 2 s 0.82365
6.1 2.00000 -1.09743 1 2 s 0.25165 2 2 s 0.64795 3 2 s 0.54309
7.1 2.00000 -0.90360 1 2 s -0.54540 2 1 px 0.33410 3 2 s 0.52060 4 2 s 0.32125
5 1 s -0.26278 7 1 s 0.29540
8.1 2.00000 -0.80448 1 2 s -0.32272 1 1 py 0.30227 2 2 s 0.42088 3 2 s -0.27868
5 1 s -0.40104 6 1 s 0.41264 8 1 s -0.30049
9.1 2.00000 -0.71848 1 1 px -0.41280 1 1 py 0.27726 2 1 py 0.25359 4 2 s -0.26375
4 1 px 0.61557 5 1 s -0.27282 7 1 s 0.27486
10.1 2.00000 -0.67051 1 1 py 0.46351 2 1 px -0.40776 3 1 py -0.41007 5 1 s -0.39927
8 1 s 0.43029
11.1 2.00000 -0.62655 2 1 px 0.38580 2 1 py -0.32809 3 1 px -0.59417 4 1 px 0.29267
5 1 s -0.25235 6 1 s -0.31772 7 1 s -0.50816
12.1 2.00000 -0.56061 2 1 py -0.41618 3 1 py 0.49917 6 1 s -0.50986 6 3 s 0.26065
7 1 s 0.42670 8 1 s -0.54469 8 3 s 0.26357
13.1 1.74933 -0.45706 4 1 px 0.33860 4 1 py 0.83723 5 1 s 0.32322 6 3 s 0.30673
14.1 0.25032 0.04261 1 4 s -0.32732 1 5 s -1.24313 1 3 py 0.54175 1 4 py 0.33188
2 5 s 0.89404 2 4 py -0.62623 2 3 d2+ -0.32837 3 5 s -1.26427
5 3 s 0.73904 5 4 s 1.51029 6 3 s -0.45560 6 4 s 0.42996
7 3 s 0.66126
1.2 1.72724 -0.54495 1 1 pz 0.49531 4 1 pz 0.70645
2.2 1.63393 -0.36626 2 1 pz 0.57653 3 1 pz 0.53400 4 1 pz -0.35940
3.2 0.46711 0.00879 1 1 pz -0.53283 2 1 pz -0.32781 3 1 pz 0.60973 4 1 pz 0.50396
4.2 0.17207 0.21996 1 1 pz 0.66333 2 1 pz -0.70148 3 1 pz 0.46219 4 1 pz -0.47417
Canonical orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)
Reoptimze the CI vectors with pseudo canonical orbitals
CI Coefficients of symmetry 1 (Singlet)
=======================================
20 2200 0.93068589
20 2020 -0.14087098
20 2ab0 0.12041423
20 2ba0 -0.12041423
20 0220 -0.11049668
20 20ba 0.08446937
20 20ab -0.08446937
20 02ab 0.07934336
20 02ba -0.07934336
20 a2b0 -0.07897936
20 b2a0 0.07897936
20 2002 -0.07886278
20 0202 -0.06467413
20 abba -0.05569208
20 baab -0.05569208
20 a20b 0.05531521
20 b20a -0.05531521
Energy: -190.88771130
CI Coefficients of symmetry 1 (Triplet)
=======================================
aa 2200 0.00542496 -0.00601701 0.95610941
20 2aa0 0.86091804 0.07040661 -0.00393165
20 a2a0 -0.21184428 0.79573824 0.00680001
20 2a0a 0.34042819 0.43984390 -0.00056317
20 a20a 0.17127971 -0.30301636 -0.00183321
20 aa20 -0.14761971 -0.01657594 0.00138115
aa 2020 -0.00168818 0.00080337 -0.14052276
20 20aa 0.02944943 0.13840465 0.00065292
20 a0a2 0.02331731 -0.12281778 -0.00090169
aa 2ba0 -0.00143650 -0.00013281 0.11672973
20 0a2a -0.10143599 -0.09305678 0.00024311
20 0aa2 -0.09949360 -0.02434197 0.00053032
20 aaab 0.05172473 0.09384060 0.00010250
20 abaa -0.09121723 0.04225397 0.00148286
20 a02a -0.07620115 0.09032146 0.00081867
aa b2a0 -0.00017428 -0.00060124 -0.08726594
aa 2ab0 -0.00224861 0.00045322 -0.07973572
20 aaba 0.04787350 -0.07877341 -0.00117805
aa 2002 -0.00034233 0.00031764 -0.06911549
aa a2b0 0.00025585 -0.00157966 0.06865079
20 02aa -0.04894872 -0.06474416 -0.00002312
aa b20a -0.00004247 0.00036088 0.05802218
aa 20ab -0.00041570 0.00040335 -0.05761336
20 baaa -0.00838101 -0.05732116 -0.00040731
aa 20ba 0.00059482 -0.00014995 0.05553984
20 aa02 0.05412902 0.00562043 -0.00067946
aa 0220 -0.00018326 0.00025809 -0.05163389
Energy: -190.74482295 -190.67131728 -190.62581622
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1792.50 500 700 610 900 950 970 1000 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 7 19.41 500 610 700 1000 520 2100 2140
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 33.97 9.35 24.49 0.02
REAL TIME * 39.91 SEC
DISK USED * 5.92 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 1 Singlet
Number of electrons: 30
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 77 conf 95 CSFs
N elec internal: 4389 conf 8575 CSFs
N-1 el internal: 5790 conf 18914 CSFs
N-2 el internal: 3870 conf 19410 CSFs
Number of electrons in valence space: 22
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 4 0 )
Number of closed-shell orbitals: 8 ( 8 0 )
Number of active orbitals: 6 ( 2 4 )
Number of external orbitals: 258 ( 170 88 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 3.62 sec, npass= 1 Memory used: 4.68 MW
Number of p-space configurations: 6
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -190.88771130
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.26D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 18914
Number of internal configurations: 4335
Number of singly external configurations: 2432444
Number of doubly external configurations: 3323958
Total number of contracted configurations: 5760737
Total number of uncontracted configurations: 350384919
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.48D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 103.18865130
Core energy: -203.94305563
Zeroth-order valence energy: -15.60090692
Zeroth-order total energy: -116.35531125
First-order energy: -74.53240005
Diagonal Coupling coefficients finished. Storage: 1881092 words, CPU-Time: 0.04 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 366626 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.04262340 -0.01278702 -190.90049832 -0.01278702 -0.62133960 0.43D-01 0.12D+00 6.38
2 1 1 1.16018188 -0.66182725 -191.54953855 -0.64904023 0.00313475 0.32D-03 0.19D-03 11.29
3 1 1 1.15680420 -0.66188833 -191.54959963 -0.00006108 -0.00070540 0.65D-05 0.17D-05 16.20
4 1 1 1.15698032 -0.66195475 -191.54966605 -0.00006642 0.00006219 0.17D-06 0.45D-07 21.08
5 1 1 1.15697071 -0.66195217 -191.54966347 0.00000259 -0.00001060 0.54D-08 0.12D-08 25.97
6 1 1 1.15697197 -0.66195256 -191.54966386 -0.00000039 0.00000144 0.19D-09 0.41D-10 30.85
7 1 1 1.15697187 -0.66195252 -191.54966382 0.00000003 -0.00000025 0.75D-11 0.14D-11 35.72
Energies without level shift correction:
7 1 1 1.15697187 -0.61486096 -191.50257226
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00383051 0.00182785
Space S -0.10525321 0.03974785
Space P -0.50577724 0.11539616
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 0.9%
S 4.9% 2.9%
P 1.0% 71.0% 2.8%
Initialization: 15.5%
Other: 1.1%
Total CPU: 35.7 seconds
=====================================
gnormi= 1.00182785 gnorms= 0.03974785 gnormp= 0.11539616 gnorm= 1.15697187
ecorri= -0.00383051 ecorrs= -0.10525321 ecorrp= -0.50577724 ecorr= -0.66195252
Reference coefficients greater than 0.0500000
=============================================
22222222202200 0.9306859
22222222202/\0 0.1702917
22222222202020 -0.1408699
222222222020/\ -0.1194578
222222222002/\ 0.1122080
2222222220/2\0 -0.1116934
22222222200220 -0.1104973
2222222220/\/\ 0.0888322
22222222202002 -0.0788629
2222222220/20\ 0.0782281
22222222200202 -0.0646741
RESULTS FOR STATE 1.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00182785 -0.00383051 0.65370480
Singles 0.03974785 -0.10525324 -0.22662892
Pairs 0.11539616 -0.50577726 -1.08902840
Total 1.15697187 -0.61486101 -0.66195252
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -190.88771130
Nuclear energy 103.18865130
Kinetic energy 191.19172245
One electron energy -462.94448295
Two electron energy 168.20616783
Virial quotient -1.00187216
Correlation energy -0.66195252
!RSPT2 STATE 1.1 Energy -191.549663824495
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 1.06824466 -0.26216453 0.00000000
Dipole moment /Debye 2.71502927 -0.66631213 0.00000000
!RSPT expec <1.1|H|1.1> -191.475738146441
Correlation energy -0.68033055
!RSPT3 STATE 1.1 Energy -191.568041854670
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1792.50 500 700 610 900 950 970 1000 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 7 19.41 500 610 700 1000 520 2100 2140
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 114.22 80.25 9.35 24.49 0.02
REAL TIME * 122.77 SEC
DISK USED * 5.92 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 1 Triplet
Number of electrons: 30
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 57 conf 93 CSFs
N elec internal: 4249 conf 12621 CSFs
N-1 el internal: 5502 conf 31478 CSFs
N-2 el internal: 3086 conf 33562 CSFs
Number of electrons in valence space: 22
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 4 0 )
Number of closed-shell orbitals: 8 ( 8 0 )
Number of active orbitals: 6 ( 2 4 )
Number of external orbitals: 258 ( 170 88 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 15
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -190.74482295
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.45D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 31478
Number of internal configurations: 6189
Number of singly external configurations: 4024500
Number of doubly external configurations: 3323958
Total number of contracted configurations: 7354647
Total number of uncontracted configurations: 605006085
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.59D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 103.18865130
Core energy: -203.94305563
Zeroth-order valence energy: -15.12995303
Zeroth-order total energy: -115.88435737
First-order energy: -74.86046558
Diagonal Coupling coefficients finished. Storage: 2232423 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 453405 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.04531106 -0.01359332 -190.75841627 -0.01359332 -0.62307695 0.45D-01 0.12D+00 1.08
2 1 1 1.16634001 -0.66597986 -191.41080281 -0.65238654 0.00221961 0.27D-03 0.20D-03 8.77
3 1 1 1.16308378 -0.66598299 -191.41080594 -0.00000313 -0.00060247 0.62D-05 0.20D-05 16.44
4 1 1 1.16327827 -0.66605298 -191.41087593 -0.00006998 0.00004845 0.16D-06 0.55D-07 24.10
5 1 1 1.16327125 -0.66605112 -191.41087407 0.00000186 -0.00000888 0.68D-08 0.16D-08 31.75
6 1 1 1.16327244 -0.66605149 -191.41087445 -0.00000038 0.00000115 0.29D-09 0.70D-10 39.39
7 1 1 1.16327245 -0.66605150 -191.41087445 -0.00000000 -0.00000022 0.15D-10 0.32D-11 46.99
Energies without level shift correction:
7 1 1 1.16327245 -0.61706976 -191.36189271
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00302634 0.00151287
Space S -0.10344155 0.04320978
Space P -0.51060187 0.11854979
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 0.7%
S 5.0% 4.8%
P 0.5% 85.4% 2.0%
Initialization: 0.6%
Other: 1.0%
Total CPU: 47.0 seconds
=====================================
gnormi= 1.00151287 gnorms= 0.04320978 gnormp= 0.11854979 gnorm= 1.16327245
ecorri= -0.00302634 ecorrs= -0.10344155 ecorrp= -0.51060187 ecorr= -0.66605150
Reference coefficients greater than 0.0500000
=============================================
22222222202//0 0.8609180
22222222202/0/ 0.3404281
2222222220/2/0 -0.2118447
2222222220/20/ 0.1712799
2222222220//20 -0.1476196
22222222200/2/ -0.1014359
22222222200//2 -0.0994935
2222222220//\/ 0.0797497
2222222220/02/ -0.0762011
2222222220///\ 0.0597265
2222222220/\// -0.0585740
2222222220//02 0.0541288
RESULTS FOR STATE 1.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00151287 -0.00302634 0.65951840
Singles 0.04320978 -0.10344157 -0.22330508
Pairs 0.11854979 -0.51060189 -1.10226482
Total 1.16327245 -0.61706980 -0.66605150
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -190.74482295
Nuclear energy 103.18865130
Kinetic energy 191.50118322
One electron energy -462.77181592
Two electron energy 168.17229017
Virial quotient -0.99952842
Correlation energy -0.66605150
!RSPT2 STATE 1.1 Energy -191.410874446257
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.98426416 -0.16033744 0.00000000
Dipole moment /Debye 2.50158609 -0.40751042 0.00000000
!RSPT expec <1.1|H|1.1> -191.328938382390
Correlation energy -0.67948542
!RSPT3 STATE 1.1 Energy -191.424308373944
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1792.50 500 700 610 900 950 970 1000 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 7 19.41 500 610 700 1000 520 2100 2140
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 223.05 108.82 80.25 9.35 24.49 0.02
REAL TIME * 234.73 SEC
DISK USED * 5.92 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 2
Number of reference states: 1 Roots: 2
Reference symmetry: 1 Triplet
Number of electrons: 30
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 57 conf 93 CSFs
N elec internal: 4249 conf 12621 CSFs
N-1 el internal: 5502 conf 31478 CSFs
N-2 el internal: 3086 conf 33562 CSFs
Number of electrons in valence space: 22
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 4 0 )
Number of closed-shell orbitals: 8 ( 8 0 )
Number of active orbitals: 6 ( 2 4 )
Number of external orbitals: 258 ( 170 88 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 15
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -190.67131728
1 -190.74482295
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.29D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 31478
Number of internal configurations: 6189
Number of singly external configurations: 4024500
Number of doubly external configurations: 3323958
Total number of contracted configurations: 7354647
Total number of uncontracted configurations: 605006085
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.64D-01 FXMAX= 0.84D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 103.18865130
Core energy: -203.94305563
Zeroth-order valence energy: -14.97352396
Zeroth-order total energy: -115.72792829
First-order energy: -74.94338899
Diagonal Coupling coefficients finished. Storage: 2232423 words, CPU-Time: 0.06 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 453405 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 2 1.04347847 -0.01304354 -190.68436082 -0.01304354 -0.61629390 0.43D-01 0.12D+00 1.34
2 1 2 1.16716640 -0.66071204 -191.33202933 -0.64766850 0.00160247 0.21D-03 0.15D-03 8.99
3 1 2 1.16384940 -0.66037979 -191.33169707 0.00033226 -0.00034954 0.38D-05 0.14D-05 16.60
4 1 2 1.16404599 -0.66044480 -191.33176208 -0.00006501 0.00001977 0.78D-07 0.30D-07 24.25
5 1 2 1.16404061 -0.66044328 -191.33176056 0.00000152 -0.00000366 0.32D-08 0.72D-09 31.87
6 1 2 1.16404219 -0.66044376 -191.33176105 -0.00000049 0.00000035 0.99D-10 0.29D-10 39.46
7 1 2 1.16404218 -0.66044376 -191.33176104 0.00000000 -0.00000007 0.52D-11 0.92D-12 47.06
Energies without level shift correction:
7 1 2 1.16404218 -0.61123111 -191.28254839
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00245793 0.00131031
Space S -0.09368337 0.04196485
Space P -0.51508980 0.12076703
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.4%
S 5.0% 4.7%
P 0.4% 84.9% 2.1%
Initialization: 0.6%
Other: 1.0%
Total CPU: 47.1 seconds
=====================================
gnormi= 1.00131031 gnorms= 0.04196485 gnormp= 0.12076703 gnorm= 1.16404218
ecorri= -0.00245793 ecorrs= -0.09368337 ecorrp= -0.51508980 ecorr= -0.66044376
Reference coefficients greater than 0.0500000
=============================================
2222222220/2/0 0.7957383
22222222202/0/ 0.4398439
2222222220/20/ -0.3030164
222222222020// 0.1384045
2222222220/0/2 -0.1228178
2222222220///\ 0.1083578
22222222200/2/ -0.0930569
2222222220/02/ 0.0903217
2222222220/\// 0.0704101
22222222202//0 0.0704066
222222222002// -0.0647436
2222222220//\/ -0.0581671
RESULTS FOR STATE 2.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00131031 -0.00245793 0.65513211
Singles 0.04196485 -0.09368338 -0.20245240
Pairs 0.12076703 -0.51508980 -1.11312348
Total 1.16404218 -0.61123112 -0.66044376
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -190.67131728
Nuclear energy 103.18865130
Kinetic energy 191.68955261
One electron energy -462.64985840
Two electron energy 168.12944606
Virial quotient -0.99813348
Correlation energy -0.66044376
!RSPT2 STATE 2.1 Energy -191.331761043365
Properties without orbital relaxation:
!RSPT2 STATE 2.1 Dipole moment 0.47124853 -0.14845211 0.00000000
Dipole moment /Debye 1.19771584 -0.37730292 0.00000000
!RSPT expec <2.1|H|2.1> -191.251602705981
Correlation energy -0.67547674
!RSPT3 STATE 2.1 Energy -191.346794017890
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1792.50 500 700 610 900 950 970 1000 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 7 19.41 500 610 700 1000 520 2100 2140
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 332.53 109.48 108.82 80.25 9.35 24.49 0.02
REAL TIME * 347.03 SEC
DISK USED * 5.92 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 3
Number of reference states: 1 Roots: 3
Reference symmetry: 1 Triplet
Number of electrons: 30
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 57 conf 93 CSFs
N elec internal: 4249 conf 12621 CSFs
N-1 el internal: 5502 conf 31478 CSFs
N-2 el internal: 3086 conf 33562 CSFs
Number of electrons in valence space: 22
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 4 0 )
Number of closed-shell orbitals: 8 ( 8 0 )
Number of active orbitals: 6 ( 2 4 )
Number of external orbitals: 258 ( 170 88 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 15
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -190.62581622
2 -190.67131728
1 -190.74482295
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.87D-05
Number of N-2 electron functions: 196
Number of N-1 electron functions: 31478
Number of internal configurations: 6189
Number of singly external configurations: 4024500
Number of doubly external configurations: 3323958
Total number of contracted configurations: 7354647
Total number of uncontracted configurations: 605006085
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.68D-01 FXMAX= 0.45D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 103.18865130
Core energy: -203.94305563
Zeroth-order valence energy: -18.60004078
Zeroth-order total energy: -119.35444511
First-order energy: -71.27137111
Diagonal Coupling coefficients finished. Storage: 2232423 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 453405 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 3 1.05872628 -0.01761788 -190.64343410 -0.01761788 -0.59615915 0.59D-01 0.10D+00 2.10
2 1 3 1.16694262 -0.66671342 -191.29252964 -0.64909554 -0.00220536 0.61D-03 0.16D-03 9.77
3 1 3 1.17302836 -0.67021251 -191.29602873 -0.00349909 -0.00099737 0.21D-04 0.19D-05 17.43
4 1 3 1.17342267 -0.67036334 -191.29617956 -0.00015082 -0.00003921 0.33D-05 0.57D-07 25.06
5 1 3 1.17348516 -0.67038426 -191.29620048 -0.00002092 -0.00002658 0.26D-06 0.18D-07 32.69
6 1 3 1.17349599 -0.67038780 -191.29620402 -0.00000354 -0.00000121 0.73D-07 0.90D-09 40.34
7 1 3 1.17350144 -0.67038946 -191.29620568 -0.00000166 -0.00000177 0.62D-08 0.43D-09 48.00
8 1 3 1.17350283 -0.67038989 -191.29620611 -0.00000043 -0.00000010 0.19D-08 0.24D-10 55.63
9 1 3 1.17350359 -0.67039012 -191.29620634 -0.00000023 -0.00000021 0.17D-09 0.11D-10 63.33
Energies without level shift correction:
9 1 3 1.17350359 -0.61833904 -191.24415526
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00959709 0.00627815
Space S -0.14647139 0.06087567
Space P -0.46227056 0.10634977
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 2.1%
S 4.8% 4.7%
P 0.4% 84.4% 2.1%
Initialization: 0.4%
Other: 1.0%
Total CPU: 63.3 seconds
=====================================
gnormi= 1.00627815 gnorms= 0.06087567 gnormp= 0.10634977 gnorm= 1.17350359
ecorri= -0.00959709 ecorrs= -0.14647139 ecorrp= -0.46227056 ecorr= -0.67039012
Reference coefficients greater than 0.0500000
=============================================
22222222//2200 0.9561093
22222222//2020 -0.1405230
22222222//2\/0 0.1104121
22222222//2/\0 -0.0920707
22222222///2\0 0.0792735
22222222//\2/0 -0.0788519
22222222//2002 -0.0691152
22222222//20/\ -0.0665263
22222222//\20/ 0.0552690
22222222//0220 -0.0516328
RESULTS FOR STATE 3.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00627815 -0.00959709 0.64958011
Singles 0.06087567 -0.14647133 -0.31760230
Pairs 0.10634977 -0.46227054 -1.00236793
Total 1.17350359 -0.61833896 -0.67039012
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -190.62581622
Nuclear energy 103.18865130
Kinetic energy 190.62955893
One electron energy -458.50145274
Two electron energy 164.01659511
Virial quotient -1.00349708
Correlation energy -0.67039012
!RSPT2 STATE 3.1 Energy -191.296206336644
Properties without orbital relaxation:
!RSPT2 STATE 3.1 Dipole moment 1.27706575 2.89195830 0.00000000
Dipole moment /Debye 3.24576476 7.35014339 0.00000000
!RSPT expec <3.1|H|3.1> -191.206963173502
Correlation energy -0.68197807
!RSPT3 STATE 3.1 Energy -191.307794289917
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1792.50 500 700 610 900 950 970 1000 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 7 19.41 500 610 700 1000 520 2100 2140
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 457.83 125.30 109.48 108.82 80.25 9.35 24.49 0.02
REAL TIME * 475.32 SEC
DISK USED * 5.92 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 1 Singlet
Number of electrons: 30
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 77 conf 95 CSFs
N elec internal: 4389 conf 8575 CSFs
N-1 el internal: 5790 conf 18914 CSFs
N-2 el internal: 3870 conf 19410 CSFs
Number of electrons in valence space: 22
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 4 0 )
Number of closed-shell orbitals: 8 ( 8 0 )
Number of active orbitals: 6 ( 2 4 )
Number of external orbitals: 258 ( 170 88 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 6
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -190.88771130
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.26D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 18914
Number of internal configurations: 4335
Number of singly external configurations: 2432444
Number of doubly external configurations: 3323958
Total number of contracted configurations: 5760737
Total number of uncontracted configurations: 350384919
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.48D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 103.18865130
Core energy: -203.94305563
Zeroth-order valence energy: -10.20516609
Zeroth-order total energy: -110.95957043
First-order energy: -79.92814088
Diagonal Coupling coefficients finished. Storage: 1881092 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 366626 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.03925036 -0.01177511 -190.89948641 -0.01177511 -0.61690491 0.39D-01 0.12D+00 0.89
2 1 1 1.15665121 -0.65689851 -191.54460981 -0.64512340 0.00273593 0.23D-03 0.17D-03 5.74
3 1 1 1.15331473 -0.65685416 -191.54456547 0.00004435 -0.00061242 0.39D-05 0.12D-05 10.56
4 1 1 1.15348309 -0.65691465 -191.54462595 -0.00006048 0.00004693 0.72D-07 0.28D-07 15.39
5 1 1 1.15347450 -0.65691224 -191.54462354 0.00000240 -0.00000771 0.20D-08 0.56D-09 20.23
6 1 1 1.15347553 -0.65691256 -191.54462386 -0.00000032 0.00000091 0.55D-10 0.16D-10 25.06
7 1 1 1.15347545 -0.65691253 -191.54462384 0.00000002 -0.00000015 0.17D-11 0.45D-12 29.92
Energies without level shift correction:
7 1 1 1.15347545 -0.61086990 -191.49858120
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00371757 0.00171173
Space S -0.10241442 0.03705833
Space P -0.50473791 0.11470540
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.0%
S 5.9% 3.4%
P 0.7% 83.8% 3.2%
Initialization: 0.8%
Other: 1.2%
Total CPU: 29.9 seconds
=====================================
gnormi= 1.00171173 gnorms= 0.03705833 gnormp= 0.11470540 gnorm= 1.15347545
ecorri= -0.00371757 ecorrs= -0.10241442 ecorrp= -0.50473791 ecorr= -0.65691253
Reference coefficients greater than 0.0500000
=============================================
22222222202200 0.9306859
22222222202/\0 0.1702917
22222222202020 -0.1408699
222222222020/\ -0.1194578
222222222002/\ 0.1122080
2222222220/2\0 -0.1116934
22222222200220 -0.1104973
2222222220/\/\ 0.0888322
22222222202002 -0.0788629
2222222220/20\ 0.0782281
22222222200202 -0.0646741
RESULTS FOR STATE 1.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00171173 -0.00371757 0.64891702
Singles 0.03705833 -0.10241444 -0.22026727
Pairs 0.11470540 -0.50473791 -1.08556228
Total 1.15347545 -0.61086992 -0.65691253
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -190.88771130
Nuclear energy 103.18865130
Kinetic energy 191.22646072
One electron energy -463.00737305
Two electron energy 168.27409792
Virial quotient -1.00166380
Correlation energy -0.65691253
!RSPT2 STATE 1.1 Energy -191.544623835086
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 1.07822995 -0.27095886 0.00000000
Dipole moment /Debye 2.74040767 -0.68866361 0.00000000
!RSPT expec <1.1|H|1.1> -191.476983084903
Correlation energy -0.67971056
!RSPT3 STATE 1.1 Energy -191.567421857053
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1792.50 500 700 610 900 950 970 1000 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 7 19.41 500 610 700 1000 520 2100 2140
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 532.03 74.19 125.30 109.48 108.82 80.25 9.35 24.49 0.02
REAL TIME * 551.52 SEC
DISK USED * 5.92 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 1 Triplet
Number of electrons: 30
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 57 conf 93 CSFs
N elec internal: 4249 conf 12621 CSFs
N-1 el internal: 5502 conf 31478 CSFs
N-2 el internal: 3086 conf 33562 CSFs
Number of electrons in valence space: 22
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 4 0 )
Number of closed-shell orbitals: 8 ( 8 0 )
Number of active orbitals: 6 ( 2 4 )
Number of external orbitals: 258 ( 170 88 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 15
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -190.74482295
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.45D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 31478
Number of internal configurations: 6189
Number of singly external configurations: 4024500
Number of doubly external configurations: 3323958
Total number of contracted configurations: 7354647
Total number of uncontracted configurations: 605006085
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.59D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 103.18865130
Core energy: -203.94305563
Zeroth-order valence energy: -9.96190785
Zeroth-order total energy: -110.71631218
First-order energy: -80.02851077
Diagonal Coupling coefficients finished. Storage: 2232423 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 453405 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.03758689 -0.01127607 -190.75609902 -0.01127607 -0.61228759 0.38D-01 0.12D+00 1.03
2 1 1 1.15643032 -0.65268117 -191.39750412 -0.64140510 0.00193233 0.18D-03 0.16D-03 8.81
3 1 1 1.15316968 -0.65252072 -191.39734367 0.00016045 -0.00047204 0.27D-05 0.12D-05 16.47
4 1 1 1.15335246 -0.65258287 -191.39740582 -0.00006214 0.00003308 0.46D-07 0.22D-07 24.11
5 1 1 1.15334389 -0.65258040 -191.39740335 0.00000247 -0.00000525 0.12D-08 0.40D-09 31.79
6 1 1 1.15334500 -0.65258074 -191.39740369 -0.00000034 0.00000057 0.33D-10 0.12D-10 39.48
7 1 1 1.15334493 -0.65258072 -191.39740367 0.00000002 -0.00000009 0.11D-11 0.32D-12 47.15
Energies without level shift correction:
7 1 1 1.15334493 -0.60657724 -191.35140019
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00282294 0.00130042
Space S -0.09676152 0.03596335
Space P -0.50699278 0.11608116
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 0.7%
S 5.0% 4.8%
P 0.5% 85.4% 2.1%
Initialization: 0.5%
Other: 1.0%
Total CPU: 47.2 seconds
=====================================
gnormi= 1.00130042 gnorms= 0.03596335 gnormp= 0.11608116 gnorm= 1.15334493
ecorri= -0.00282294 ecorrs= -0.09676152 ecorrp= -0.50699278 ecorr= -0.65258072
Reference coefficients greater than 0.0500000
=============================================
22222222202//0 0.8609180
22222222202/0/ 0.3404281
2222222220/2/0 -0.2118447
2222222220/20/ 0.1712799
2222222220//20 -0.1476196
22222222200/2/ -0.1014359
22222222200//2 -0.0994935
2222222220//\/ 0.0797497
2222222220/02/ -0.0762011
2222222220///\ 0.0597265
2222222220/\// -0.0585740
2222222220//02 0.0541288
RESULTS FOR STATE 1.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00130042 -0.00282294 0.64650666
Singles 0.03596335 -0.09676153 -0.20820005
Pairs 0.11608116 -0.50699278 -1.09088733
Total 1.15334493 -0.60657726 -0.65258072
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -190.74482295
Nuclear energy 103.18865130
Kinetic energy 191.52907887
One electron energy -462.83981343
Two electron energy 168.25375846
Virial quotient -0.99931251
Correlation energy -0.65258072
!RSPT2 STATE 1.1 Energy -191.397403671756
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.99837245 -0.16625429 0.00000000
Dipole moment /Debye 2.53744345 -0.42254857 0.00000000
!RSPT expec <1.1|H|1.1> -191.331806626297
Correlation energy -0.67699466
!RSPT3 STATE 1.1 Energy -191.421817609630
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1792.50 500 700 610 900 950 970 1000 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 7 19.41 500 610 700 1000 520 2100 2140
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 641.37 109.33 74.19 125.30 109.48 108.82 80.25 9.35 24.49 0.02
REAL TIME * 663.71 SEC
DISK USED * 5.92 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 2
Number of reference states: 1 Roots: 2
Reference symmetry: 1 Triplet
Number of electrons: 30
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 57 conf 93 CSFs
N elec internal: 4249 conf 12621 CSFs
N-1 el internal: 5502 conf 31478 CSFs
N-2 el internal: 3086 conf 33562 CSFs
Number of electrons in valence space: 22
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 4 0 )
Number of closed-shell orbitals: 8 ( 8 0 )
Number of active orbitals: 6 ( 2 4 )
Number of external orbitals: 258 ( 170 88 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 15
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -190.67131728
1 -190.74482295
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.29D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 31478
Number of internal configurations: 6189
Number of singly external configurations: 4024500
Number of doubly external configurations: 3323958
Total number of contracted configurations: 7354647
Total number of uncontracted configurations: 605006085
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.64D-01 FXMAX= 0.84D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 103.18865130
Core energy: -203.94305563
Zeroth-order valence energy: -9.85200864
Zeroth-order total energy: -110.60641297
First-order energy: -80.06490431
Diagonal Coupling coefficients finished. Storage: 2232423 words, CPU-Time: 0.06 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 453405 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 2 1.03383652 -0.01015096 -190.68146824 -0.01015096 -0.60466525 0.34D-01 0.12D+00 1.39
2 1 2 1.15489359 -0.64574322 -191.31706050 -0.63559226 0.00141419 0.13D-03 0.10D-03 9.04
3 1 2 1.15159953 -0.64528548 -191.31660276 0.00045774 -0.00025992 0.12D-05 0.71D-06 16.69
4 1 2 1.15176798 -0.64533944 -191.31665672 -0.00005396 0.00001283 0.17D-07 0.82D-08 24.34
5 1 2 1.15176138 -0.64533749 -191.31665477 0.00000195 -0.00000189 0.30D-09 0.14D-09 31.99
6 1 2 1.15176250 -0.64533783 -191.31665511 -0.00000034 0.00000015 0.64D-11 0.27D-11 39.65
7 1 2 1.15176245 -0.64533781 -191.31665510 0.00000002 -0.00000002 0.15D-12 0.58D-13 47.38
Energies without level shift correction:
7 1 2 1.15176245 -0.59980908 -191.27112636
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00225863 0.00108715
Space S -0.08661660 0.03263936
Space P -0.51093385 0.11803594
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.4%
S 4.9% 4.7%
P 0.5% 84.8% 2.0%
Initialization: 0.6%
Other: 1.0%
Total CPU: 47.4 seconds
=====================================
gnormi= 1.00108715 gnorms= 0.03263936 gnormp= 0.11803594 gnorm= 1.15176245
ecorri= -0.00225863 ecorrs= -0.08661660 ecorrp= -0.51093385 ecorr= -0.64533781
Reference coefficients greater than 0.0500000
=============================================
2222222220/2/0 0.7957383
22222222202/0/ 0.4398439
2222222220/20/ -0.3030164
222222222020// 0.1384045
2222222220/0/2 -0.1228178
2222222220///\ 0.1083578
22222222200/2/ -0.0930569
2222222220/02/ 0.0903217
2222222220/\// 0.0704101
22222222202//0 0.0704066
222222222002// -0.0647436
2222222220//\/ -0.0581671
RESULTS FOR STATE 2.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00108715 -0.00225863 0.64047768
Singles 0.03263936 -0.08661660 -0.18638254
Pairs 0.11803594 -0.51093385 -1.09943295
Total 1.15176245 -0.59980908 -0.64533781
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -190.67131728
Nuclear energy 103.18865130
Kinetic energy 191.72164625
One electron energy -462.72948596
Two electron energy 168.22417956
Virial quotient -0.99788761
Correlation energy -0.64533781
!RSPT2 STATE 2.1 Energy -191.316655097309
Properties without orbital relaxation:
!RSPT2 STATE 2.1 Dipole moment 0.48123913 -0.15847624 0.00000000
Dipole moment /Debye 1.22310776 -0.40278005 0.00000000
!RSPT expec <2.1|H|2.1> -191.254794156400
Correlation energy -0.67202676
!RSPT3 STATE 2.1 Energy -191.343344041814
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1792.50 500 700 610 900 950 970 1000 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 7 19.41 500 610 700 1000 520 2100 2140
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 750.77 109.39 109.33 74.19 125.30 109.48 108.82 80.25 9.35 24.49 0.02
REAL TIME * 776.09 SEC
DISK USED * 5.92 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 3
Number of reference states: 1 Roots: 3
Reference symmetry: 1 Triplet
Number of electrons: 30
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 57 conf 93 CSFs
N elec internal: 4249 conf 12621 CSFs
N-1 el internal: 5502 conf 31478 CSFs
N-2 el internal: 3086 conf 33562 CSFs
Number of electrons in valence space: 22
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 4 0 )
Number of closed-shell orbitals: 8 ( 8 0 )
Number of active orbitals: 6 ( 2 4 )
Number of external orbitals: 258 ( 170 88 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 15
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -190.62581622
2 -190.67131728
1 -190.74482295
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.87D-05
Number of N-2 electron functions: 196
Number of N-1 electron functions: 31478
Number of internal configurations: 6189
Number of singly external configurations: 4024500
Number of doubly external configurations: 3323958
Total number of contracted configurations: 7354647
Total number of uncontracted configurations: 605006085
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.68D-01 FXMAX= 0.45D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 103.18865130
Core energy: -203.94305563
Zeroth-order valence energy: -13.41331817
Zeroth-order total energy: -114.16772251
First-order energy: -76.45809371
Diagonal Coupling coefficients finished. Storage: 2232423 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 453405 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 3 1.05074107 -0.01522232 -190.64103854 -0.01522232 -0.58668715 0.51D-01 0.10D+00 2.08
2 1 3 1.15684748 -0.65384848 -191.27966470 -0.63862616 -0.00244979 0.38D-03 0.15D-03 9.80
3 1 3 1.16247477 -0.65698246 -191.28279868 -0.00313398 -0.00080206 0.74D-05 0.10D-05 17.52
4 1 3 1.16281934 -0.65710423 -191.28292045 -0.00012177 -0.00004448 0.29D-06 0.18D-07 25.26
5 1 3 1.16284840 -0.65711346 -191.28292968 -0.00000923 -0.00001436 0.14D-07 0.10D-08 33.01
6 1 3 1.16285181 -0.65711451 -191.28293073 -0.00000105 -0.00000111 0.11D-08 0.41D-10 40.70
7 1 3 1.16285258 -0.65711474 -191.28293096 -0.00000023 -0.00000043 0.68D-10 0.43D-11 48.37
8 1 3 1.16285271 -0.65711478 -191.28293100 -0.00000004 -0.00000004 0.59D-11 0.21D-12 56.04
Energies without level shift correction:
8 1 3 1.16285271 -0.60825896 -191.23407518
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00884927 0.00515429
Space S -0.13947714 0.05298708
Space P -0.45993255 0.10471133
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 2.4%
S 4.9% 4.7%
P 0.4% 84.1% 2.0%
Initialization: 0.4%
Other: 1.0%
Total CPU: 56.0 seconds
=====================================
gnormi= 1.00515429 gnorms= 0.05298708 gnormp= 0.10471133 gnorm= 1.16285271
ecorri= -0.00884927 ecorrs= -0.13947714 ecorrp= -0.45993255 ecorr= -0.65711478
Reference coefficients greater than 0.0500000
=============================================
22222222//2200 0.9561093
22222222//2020 -0.1405230
22222222//2\/0 0.1104121
22222222//2/\0 -0.0920707
22222222///2\0 0.0792735
22222222//\2/0 -0.0788519
22222222//2002 -0.0691152
22222222//20/\ -0.0665263
22222222//\20/ 0.0552690
22222222//0220 -0.0516328
RESULTS FOR STATE 3.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00515429 -0.00884927 0.63799463
Singles 0.05298708 -0.13947712 -0.30136008
Pairs 0.10471133 -0.45993254 -0.99374933
Total 1.16285271 -0.60825893 -0.65711478
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -190.62581622
Nuclear energy 103.18865130
Kinetic energy 190.54380285
One electron energy -458.38129258
Two electron energy 163.90971029
Virial quotient -1.00387905
Correlation energy -0.65711478
!RSPT2 STATE 3.1 Energy -191.282930996070
Properties without orbital relaxation:
!RSPT2 STATE 3.1 Dipole moment 1.27629809 2.87877155 0.00000000
Dipole moment /Debye 3.24381369 7.31662819 0.00000000
!RSPT expec <3.1|H|3.1> -191.210621867441
Correlation energy -0.68004283
!RSPT3 STATE 3.1 Energy -191.305859053329
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1792.50 500 700 610 900 950 970 1000 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 7 19.41 500 610 700 1000 520 2100 2140
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT
CPU TIMES * 868.85 118.08 109.39 109.33 74.19 125.30 109.48 108.82 80.25 9.35 24.49
REAL TIME * 897.21 SEC
DISK USED * 5.92 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -191.305859053329
RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
-191.30585905 -191.34334404 -191.42181761 -191.56742186 -191.30779429 -191.34679402 -191.42430837 -191.56804185
**********************************************************************************************************************************
Molpro calculation terminated
Reference in New Issue View Git Blame Copy Permalink