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05156bd1d2
CASPT3/Data/archive/cyclopropenone_cas7pt3_avtz_S0min_sa4_3B2_triplet.out
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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Working directory : /state/partition1/1197627/molpro.gB0fR5ls7s/
Global scratch directory : /state/partition1/1197627/molpro.gB0fR5ls7s/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition1/1197627/molpro.gB0fR5ls7s/
id : irsamc
Nodes nprocs
compute-15-1.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
***,cyclopropenone, CASPT3(6,7)/aug-cc-pVTZ calculation of S0 and 3 B2 triplet state
memory,2000,m
file,2,cycloprop_sa4cas7_avtz_3b2.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
C 0.00000000 1.27491826 -1.86930519
C 0.00000000 -1.27491826 -1.86930519
C 0.00000000 0.00000000 0.51814554
O 0.00000000 0.00000000 2.79326776
H 0.00000000 2.92791371 -3.05679837
H 0.00000000 -2.92791371 -3.05679837}
BASIS=AVTZ
INT
{MULTI
occ,10,3,4,1
closed,8,0,3,0
wf,28,1,0
wf,28,3,2
state,3
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,28,1,0}
{RS3,shift=0.3
wf,28,3,2}
{RS3,shift=0.3
wf,28,3,2
state,1,2}
{RS3,shift=0.3
wf,28,3,2
state,1,3}
{RS3,shift=0.3,ipea=0.25
wf,28,1,0}
{RS3,shift=0.3,ipea=0.25
wf,28,3,2}
{RS3,shift=0.3,ipea=0.25
wf,28,3,2
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,28,3,2
state,1,3}
Commands initialized (810), CPU time= 0.01 sec, 661 directives.
Default parameters read. Elapsed time= 0.11 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2021.2 linked Jun 2 2021 16:00:59
**********************************************************************************************************************************
LABEL * cyclopropenone, CASPT3(6,7)/aug-cc-pVTZ calculation of S0 and 3 B2 tri
64 bit serial version DATE: 03-Feb-22 TIME: 21:39:52
**********************************************************************************************************************************
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 cycloprop_sa4cas7_avtz_3b2.wfu assigned. Implementation=df Size= 36.27 MB
PROGRAM * RESTART
Reading variables from file 2
_AVOGAD = 0.60221367D+24 1/MOL
_BOLTZ = 0.00000000
_EV = 0.03674932
_ENULL = 0.00000000
_KJOULE = 0.00038088
_KJOULE/MOL = 0.00038088
_CM = 0.00000456
_CM-1 = 0.00000456
_DEB2SI = 0.00000000
_AMU2AU = 1822.88839000
_KCAL = 0.00159360
_KCAL/MOL = 0.00159360
_KELVIN = 0.00000317
_JOULE = 0.00000000
_HERTZ = 0.00000000
_HZ = 0.00000000
_PLANCK = 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 = 28.00000000
_PROGRAM = MULTI
_DMX(2:4) = 0.00000000 0.00000000 0.00000000
_DMY(2:4) = 0.00000000 0.00000000 0.00000000
_DMZ(1:4) = -2.03104828 -1.24319462 -0.28840191 1.92345426
_ENERGY(1:4) = -189.63266769 -189.47117518 -189.41689645 -189.39219655
_ENERGY_METHOD = MULTI
_ENERGY_BASIS = aug-cc-pVTZ
_ENUC = 95.53596772
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2145.20000000
_STATUS = 1.00000000
_VERSION = 0.20190010D+07
_DATE = 07-Aug-19
_LASTORB = MCSCF
_MACHINE = 64 bit serial version
_OUTPUT = /home/boggio/CYCLOPROPENONE/molpro.xml
_PGROUP = C2v
_TIME = 13:06:07
_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
_DMX_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMY_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMZ_CC(1:4) = 5.98813956 5.98813956 5.98813956 5.98813956
_DMX_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
_DMY_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
_DMZ_NUC(1:4) = -3.09024370 -3.09024370 -3.09024370 -3.09024370
_TRDMX(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
_TRDMY(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
_TRDMZ(1:6) = -0.00000000 -0.00000000 -0.05444333 -0.00000000 0.04693210 -3.47344631
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.14 0.02
REAL TIME * 0.50 SEC
DISK USED * 47.75 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 C2v
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 0.000000000 1.274918260 -1.869305190
2 C 6.00 0.000000000 -1.274918260 -1.869305190
3 C 6.00 0.000000000 0.000000000 0.518145540
4 O 8.00 0.000000000 0.000000000 2.793267760
5 H 1.00 0.000000000 2.927913710 -3.056798370
6 H 1.00 0.000000000 -2.927913710 -3.056798370
Bond lengths in Bohr (Angstrom)
1-2 2.549836520 1-3 2.706536081 1-5 2.035321599 2-3 2.706536081 2-6 2.035321599
( 1.349315378) ( 1.432237215) ( 1.077045807) ( 1.432237215) ( 1.077045807)
3-4 2.275122220
( 1.203942831)
Bond angles
1-2-3 61.89741755 1-2-6 144.30696217 1-3-2 56.20516489 1-3-4 151.89741755
2-1-3 61.89741755 2-1-5 144.30696217 2-3-4 151.89741755 3-1-5 153.79562028
3-2-6 153.79562028
NUCLEAR CHARGE: 28
NUMBER OF PRIMITIVE AOS: 322
NUMBER OF SYMMETRY AOS: 282
NUMBER OF CONTRACTIONS: 230 ( 84A1 + 45B1 + 68B2 + 33A2 )
NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF OUTER CORE ORBITALS: 4 ( 3A1 + 0B1 + 1B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 18 ( 8A1 + 3B1 + 6B2 + 1A2 )
NUCLEAR REPULSION ENERGY 95.53596772
Eigenvalues of metric
1 0.265E-04 0.293E-04 0.818E-04 0.378E-03 0.510E-03 0.773E-03 0.106E-02 0.123E-02
2 0.915E-03 0.314E-02 0.405E-02 0.104E-01 0.108E-01 0.147E-01 0.247E-01 0.315E-01
3 0.180E-04 0.205E-04 0.668E-04 0.149E-03 0.441E-03 0.651E-03 0.711E-03 0.109E-02
4 0.733E-03 0.407E-02 0.600E-02 0.784E-02 0.119E-01 0.146E-01 0.330E-01 0.495E-01
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
548.667 MB (compressed) written to integral file ( 60.9%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 90461370. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 15995691 RECORD LENGTH: 524288
Memory used in sort: 16.55 MW
SORT1 READ 112642132. AND WROTE 87550509. INTEGRALS IN 255 RECORDS. CPU TIME: 1.24 SEC, REAL TIME: 1.63 SEC
SORT2 READ 87550509. AND WROTE 90461370. INTEGRALS IN 2093 RECORDS. CPU TIME: 1.01 SEC, REAL TIME: 1.26 SEC
FILE SIZES: FILE 1: 579.9 MBYTE, FILE 4: 1069.6 MBYTE, TOTAL: 1649.5 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 468.54 500 700 610 900 950 970 1001 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 6.73 6.59 0.02
REAL TIME * 8.23 SEC
DISK USED * 1.57 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: 11 ( 8 0 3 0 )
Number of active orbitals: 7 ( 2 3 1 1 )
Number of external orbitals: 212 ( 74 42 64 32 )
State symmetry 1
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 139 (317 determinants, 1225 intermediate states)
State symmetry 2
Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=3
Number of states: 3
Number of CSFs: 149 (185 determinants, 735 intermediate states)
Molecular orbitals read from record 2145.2 Type=MCSCF/NATURAL (state averaged)
Wavefunction dump at record 2145.2
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: 1173 ( 19 closed/active, 784 closed/virtual, 0 active/active, 370 active/virtual )
Total number of variables: 2045
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 4 4 0 -189.47823397 -189.47823397 -0.00000000 0.00000000 0.00000000 0.00000000 0.89E-09 1.24
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.17E-09)
Final energy: -189.47823397
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 4 1 s 0.99828
2.1 2.00000 0.00000 3 1 s 1.00059
3.1 2.00000 0.00000 1 1 s 1.00012
4.1 2.00000 0.00000 3 2 s 0.43957 3 1 pz 0.26224 4 2 s 0.81804
5.1 2.00000 0.00000 1 2 s 0.74162 1 1 py -0.32468 3 2 s 0.36666 3 1 pz -0.34346
6.1 2.00000 0.00000 1 2 s -0.39658 1 1 pz 0.44311 3 2 s 0.50065 4 2 s -0.31887
4 1 pz -0.40557 5 1 s -0.48198
7.1 2.00000 0.00000 1 1 pz 0.27676 1 1 py -0.38670 3 1 pz -0.42511 4 2 s 0.32141
4 1 pz 0.60306 5 1 s -0.46745
8.1 2.00000 0.00000 1 1 pz 0.43023 1 1 py 0.76607 3 1 pz -0.30781 4 1 pz 0.28289
5 1 s 0.34918
9.1 1.00000 0.00000 1 5 s 2.09608 1 3 py -0.26224 1 4 pz 1.01502 1 4 py -1.14489
3 4 s -0.52987 3 5 s -4.80586 3 4 pz 1.00117 4 5 s 0.75818
4 4 pz -0.31203 5 4 s 1.69816
10.1 1.00000 0.00000 1 4 s 1.88684 1 5 s 6.60977 1 3 pz -0.26415 1 3 py 0.50586
1 4 pz 1.76617 1 4 py -0.78263 3 4 s -0.82229 3 5 s -8.90069
3 4 pz 2.06156 4 5 s 1.18932 4 4 pz -0.52981 5 2 s -0.34316
5 3 s -2.31486 5 3 pz -0.31013 5 3 py 0.31783
1.2 1.00000 0.00000 1 1 px 0.30463 3 1 px 0.51607 4 1 px 0.65871
2.2 1.00000 0.00000 1 1 px 0.72105 4 1 px -0.51979
3.2 1.00000 0.00000 1 1 px -0.41123 3 1 px 0.81408 4 1 px -0.89322 4 3 px 0.31093
1.3 2.00000 0.00000 1 1 s 1.00043
2.3 2.00000 0.00000 1 2 s 0.72998 1 1 py 0.34619 3 1 py 0.28304 5 1 s 0.61344
5 3 s -0.29382
3.3 2.00000 0.00000 1 1 pz 0.54425 3 1 py 0.62456 4 1 py 0.30934 5 1 s -0.49231
5 3 s 0.27037
4.3 1.00000 0.00000 1 4 s -0.31322 1 1 pz -0.36235 4 1 py 0.88269
1.4 1.00000 0.00000 1 1 px 1.02036
CI Coefficients of symmetry 1
=============================
00 220 2 0 0.95154332
00 200 2 2 -0.16777306
00 2ba 2 0 0.12103120
00 2ab 2 0 -0.12103120
00 022 2 0 -0.11279658
00 a2b 2 0 0.06203901
00 b2a 2 0 -0.06203901
00 ab2 2 0 -0.05650467
00 ba2 2 0 0.05650467
00 ab0 2 2 0.05542995
00 ba0 2 2 -0.05542995
Energy: -189.63266769
CI Coefficients of symmetry 3
=============================
a0 220 a 0 -0.00087970 0.97236734 -0.06253132
0a 220 a 0 0.01560755 0.06639676 0.97152710
00 2a0 2 a 0.96964606 -0.00027424 -0.01553985
00 aab 2 a -0.12693227 -0.00021864 0.00285438
a0 200 a 2 -0.00006126 -0.12354574 0.00132117
00 0a2 2 a -0.12166403 0.00016252 0.00188246
0a 200 a 2 -0.00330025 -0.01415099 -0.12139989
00 aba 2 a 0.11752550 0.00024840 -0.00260413
0a 2ba a 0 -0.00095149 0.01919860 -0.08669290
00 02a 2 a 0.08269986 -0.00021379 -0.00130750
a0 2ba a 0 0.00043965 -0.07858997 0.03262218
a0 022 a 0 0.00007669 -0.07240069 0.00080053
0a 022 a 0 -0.00128962 -0.00834530 -0.07139159
0a 2ab a 0 0.00043414 -0.02196006 0.06432495
0a 202 a 0 -0.00091635 -0.00335567 -0.06366158
a0 202 a 0 0.00004412 -0.06312073 0.00529733
00 20a 2 a -0.06226222 0.00083363 0.00028203
a0 b2a a 0 0.00005477 0.06005112 -0.00039530
0a b2a a 0 0.00100013 0.00705764 0.05888491
a0 ba0 a 2 -0.00079991 -0.05774486 0.00172123
0a ba0 a 2 -0.00175565 -0.00564171 -0.05709207
a0 ab0 a 2 -0.00022633 0.05538360 -0.00162578
a0 2ab a 0 0.00023030 0.05479715 -0.03277773
0a ab0 a 2 0.00094049 0.00542619 0.05452600
Energy: -189.47117518 -189.41689645 -189.39219655
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -189.632667693930
Nuclear energy 95.53596772
Kinetic energy 189.96874639
One electron energy -447.49666068
Two electron energy 162.32802527
Virial ratio 1.99823087
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -2.03104828
Dipole moment /Debye 0.00000000 0.00000000 -5.16207168
Results for state 1.3
=====================
!MCSCF STATE 1.3 Energy -189.471175175561
Nuclear energy 95.53596772
Kinetic energy 190.14903023
One electron energy -446.76018972
Two electron energy 161.75304682
Virial ratio 1.99643514
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -1.24319462
Dipole moment /Debye 0.00000000 0.00000000 -3.15967859
Results for state 2.3
=====================
!MCSCF STATE 2.3 Energy -189.416896446774
Nuclear energy 95.53596772
Kinetic energy 188.56047500
One electron energy -441.66108468
Two electron energy 156.70822052
Virial ratio 2.00454189
!MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 -0.28840197
Dipole moment /Debye 0.00000000 0.00000000 -0.73299668
Results for state 3.3
=====================
!MCSCF STATE 3.3 Energy -189.392196554621
Nuclear energy 95.53596772
Kinetic energy 188.59309453
One electron energy -441.37316166
Two electron energy 156.44499739
Virial ratio 2.00423718
!MCSCF STATE 3.3 Dipole moment 0.00000000 0.00000000 1.92345430
Dipole moment /Debye 0.00000000 0.00000000 4.88861299
State-averaged charge density matrix saved on record 2145.2 (density set 1)
Expectation values: (only non-zero values are shown)
!MCSCF expec <1.1|DMZ|1.1> -2.031048276652 au = -5.162071678973 Debye
!MCSCF expec <1.3|DMZ|1.3> -1.243194621762 au = -3.159678586779 Debye
!MCSCF expec <2.3|DMZ|2.3> -0.288401969125 au = -0.732996676689 Debye
!MCSCF expec <3.3|DMZ|3.3> 1.923454304257 au = 4.888612990613 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -20.68926 4 1 s 0.99828
2.1 2.00000 -11.41282 3 1 s 1.00059
3.1 2.00000 -11.33826 1 1 s 1.00012
4.1 2.00000 -1.49590 3 2 s 0.43957 3 1 pz 0.26224 4 2 s 0.81804
5.1 2.00000 -1.26030 1 2 s 0.74162 1 1 py -0.32468 3 2 s 0.36666 3 1 pz -0.34346
6.1 2.00000 -0.83577 1 2 s -0.39658 1 1 pz 0.44311 3 2 s 0.50065 4 2 s -0.31887
4 1 pz -0.40557 5 1 s -0.48198
7.1 2.00000 -0.77576 1 1 pz 0.27676 1 1 py -0.38670 3 1 pz -0.42511 4 2 s 0.32141
4 1 pz 0.60306 5 1 s -0.46745
8.1 2.00000 -0.60360 1 1 pz 0.43023 1 1 py 0.76607 3 1 pz -0.30781 4 1 pz 0.28289
5 1 s 0.34918
9.1 0.25010 0.01784 1 4 s -0.64807 1 5 s -0.65862 1 3 pz 0.25330 1 3 py -0.43933
1 4 py -0.74716 3 5 s -0.93813 5 3 s 0.91818 5 4 s 1.62295
10.1 0.24997 0.04853 1 4 s 1.77478 1 5 s 6.90282 1 3 py 0.36284 1 4 pz 2.02255
1 4 py -1.16835 1 3 d2+ -0.26059 3 4 s -0.96409 3 5 s -10.07167
3 4 pz 2.28896 3 3 d0 -0.30190 4 5 s 1.39120 4 4 pz -0.60968
5 2 s -0.32570 5 3 s -2.12502 5 4 s 0.52297 5 3 pz -0.31276
5 3 py 0.29382
1.2 1.95545 -0.65581 1 1 px 0.29410 3 1 px 0.50390 4 1 px 0.68097
2.2 1.69452 -0.44494 1 1 px 0.72260 4 1 px -0.51586
3.2 0.05971 0.24857 1 1 px -0.41615 3 1 px 0.81931 4 1 px -0.87868 4 3 px 0.31056
1.3 2.00000 -11.33673 1 1 s 1.00043
2.3 2.00000 -0.85487 1 2 s 0.72998 1 1 py 0.34619 3 1 py 0.28304 5 1 s 0.61344
5 3 s -0.29382
3.3 2.00000 -0.63436 1 1 pz 0.54425 3 1 py 0.62456 4 1 py 0.30934 5 1 s -0.49231
5 3 s 0.27037
4.3 1.49964 -0.41102 1 4 s -0.31322 1 1 pz -0.36235 4 1 py 0.88269
1.4 0.29060 0.05409 1 1 px 1.02036
Canonical orbital dump (state averaged) at molpro section 2145.2 (Orbital set 2)
Reoptimze the CI vectors with pseudo canonical orbitals
CI Coefficients of symmetry 1
=============================
00 220 2 0 0.94676014
00 200 2 2 -0.16977692
00 2ab 2 0 -0.13206998
00 2ba 2 0 0.13206998
00 022 2 0 -0.11341629
00 a2b 2 0 0.07865458
00 b2a 2 0 -0.07865458
00 ab2 2 0 -0.05256253
00 ba2 2 0 0.05256253
00 ab0 2 2 0.05150862
00 ba0 2 2 -0.05150862
Energy: -189.63266769
CI Coefficients of symmetry 3
=============================
00 2a0 2 a 0.96744716 -0.00031539 -0.01541570
0a 220 a 0 0.01404294 0.44240860 0.87170920
a0 220 a 0 -0.00693148 0.87126903 -0.43960698
00 aab 2 a -0.14090611 -0.00018250 0.00301958
00 0a2 2 a -0.11991948 0.00016478 0.00184221
00 aba 2 a 0.11458909 0.00024091 -0.00251579
0a 200 a 2 -0.00312136 -0.06266520 -0.11361047
a0 200 a 2 0.00124873 -0.11053831 0.04987890
00 02a 2 a 0.08712158 -0.00023593 -0.00135040
00 20a 2 a -0.07720629 0.00083090 0.00054244
a0 2ba a 0 0.00068012 -0.06745838 0.05781101
0a 022 a 0 -0.00118740 -0.03725638 -0.06730043
a0 022 a 0 0.00058828 -0.06514703 0.02928856
a0 202 a 0 0.00039878 -0.05746937 0.03094709
0a 202 a 0 -0.00082052 -0.02723427 -0.05677867
0a 2ba a 0 -0.00050208 -0.00669821 -0.05456470
Energy: -189.47117518 -189.41689645 -189.39219655
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.75 500 700 610 900 950 970 1001 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 9.08 2.35 6.59 0.02
REAL TIME * 10.74 SEC
DISK USED * 1.57 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: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 104 conf 139 CSFs
N elec internal: 13104 conf 32046 CSFs
N-1 el internal: 12565 conf 48727 CSFs
N-2 el internal: 4851 conf 25732 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 2 3 1 1 )
Number of external orbitals: 212 ( 74 42 64 32 )
Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 0.57 sec, npass= 1 Memory used: 1.62 MW
Number of p-space configurations: 1
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.63266769
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.52D-05
Number of N-2 electron functions: 196
Number of N-1 electron functions: 48727
Number of internal configurations: 8200
Number of singly external configurations: 2585618
Number of doubly external configurations: 1122844
Total number of contracted configurations: 3716662
Total number of uncontracted configurations: 155883922
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.80D-01 FXMAX= 0.49D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64315702
Zeroth-order valence energy: -14.09770202
Zeroth-order total energy: -122.20489132
First-order energy: -67.42777638
Diagonal Coupling coefficients finished. Storage: 3556449 words, CPU-Time: 0.06 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 682795 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 1.05644034 -0.01693210 -189.64959980 -0.01693210 -0.61900637 0.56D-01 0.11D+00 1.51
2 1 1 1.16513839 -0.64923500 -190.28190269 -0.63230290 0.00605230 0.10D-02 0.68D-03 2.73
3 1 1 1.15880999 -0.65068261 -190.28335030 -0.00144761 -0.00236077 0.55D-04 0.15D-04 3.96
4 1 1 1.15922958 -0.65091252 -190.28358022 -0.00022992 0.00034580 0.31D-05 0.10D-05 5.19
5 1 1 1.15922627 -0.65091688 -190.28358457 -0.00000435 -0.00009101 0.22D-06 0.55D-07 6.42
6 1 1 1.15922520 -0.65091692 -190.28358462 -0.00000005 0.00001921 0.17D-07 0.44D-08 7.65
7 1 1 1.15922688 -0.65091743 -190.28358512 -0.00000050 -0.00000508 0.14D-08 0.32D-09 8.88
Energies without level shift correction:
7 1 1 1.15922688 -0.60314936 -190.23581706
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00478784 0.00225850
Space S -0.12622092 0.04990496
Space P -0.47214060 0.10706342
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 4.8%
S 16.3% 10.7%
P 0.2% 52.5% 1.8%
Initialization: 10.5%
Other: 3.2%
Total CPU: 8.9 seconds
=====================================
gnormi= 1.00225850 gnorms= 0.04990496 gnormp= 0.10706342 gnorm= 1.15922688
ecorri= -0.00478784 ecorrs= -0.12622092 ecorrp= -0.47214060 ecorr= -0.65091743
Reference coefficients greater than 0.0500000
=============================================
22222002202220 0.9467601
22222002/\2220 -0.1867751
22222002002222 -0.1697770
22222000222220 -0.1134163
2222200/2\2220 0.1112345
2222200/\22220 -0.0743346
2222200/\02222 0.0728442
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 0.00225850 -0.00478784 0.64058485
Singles 0.04990496 -0.12622171 -0.27243552
Pairs 0.10706342 -0.47214118 -1.01906676
Total 1.15922688 -0.60315073 -0.65091743
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.63266769
Nuclear energy 95.53596772
Kinetic energy 189.92834453
One electron energy -446.44712030
Two electron energy 160.62756746
Virial quotient -1.00187039
Correlation energy -0.65091743
!RSPT2 STATE 1.1 Energy -190.283585120317
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.78082885
Dipole moment /Debye 0.00000000 0.00000000 -4.52611900
!RSPT expec <1.1|H|1.1> -190.204876035594
Correlation energy -0.66331988
!RSPT3 STATE 1.1 Energy -190.295987573868
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.75 500 700 610 900 950 970 1001 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 45.17 36.09 2.35 6.59 0.02
REAL TIME * 47.48 SEC
DISK USED * 1.57 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: 3 Triplet
Number of electrons: 28
Maximum number of shells: 6
Maximum number of spin couplings: 297
Reference space: 81 conf 149 CSFs
N elec internal: 12418 conf 50036 CSFs
N-1 el internal: 11270 conf 85246 CSFs
N-2 el internal: 4038 conf 46731 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 2 3 1 1 )
Number of external orbitals: 212 ( 74 42 64 32 )
Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 10
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.47117518
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-04
Number of N-2 electron functions: 195
Number of N-1 electron functions: 85246
Number of internal configurations: 12534
Number of singly external configurations: 4520332
Number of doubly external configurations: 1116770
Total number of contracted configurations: 5649636
Total number of uncontracted configurations: 282857628
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.90D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64315702
Zeroth-order valence energy: -13.92869537
Zeroth-order total energy: -122.03588467
First-order energy: -67.43529051
Diagonal Coupling coefficients finished. Storage: 5020683 words, CPU-Time: 0.07 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 1866707 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 1.05028498 -0.01508549 -189.48626067 -0.01508549 -0.60475720 0.50D-01 0.12D+00 0.94
2 1 1 1.16610561 -0.64323790 -190.11441308 -0.62815241 0.00304745 0.43D-03 0.38D-03 2.80
3 1 1 1.16078530 -0.64341044 -190.11458561 -0.00017253 -0.00114688 0.16D-04 0.47D-05 4.62
4 1 1 1.16112017 -0.64354342 -190.11471860 -0.00013298 0.00010197 0.57D-06 0.21D-06 6.46
5 1 1 1.16111777 -0.64354375 -190.11471893 -0.00000033 -0.00002665 0.35D-07 0.87D-08 8.28
6 1 1 1.16111957 -0.64354435 -190.11471952 -0.00000060 0.00000374 0.21D-08 0.49D-09 10.11
Energies without level shift correction:
6 1 1 1.16111957 -0.59520848 -190.06638365
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00394548 0.00194936
Space S -0.11419289 0.04738463
Space P -0.47707011 0.11178558
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 5.5%
S 18.1% 22.7%
P 0.2% 47.5% 1.2%
Initialization: 1.7%
Other: 3.2%
Total CPU: 10.1 seconds
=====================================
gnormi= 1.00194936 gnorms= 0.04738463 gnormp= 0.11178558 gnorm= 1.16111957
ecorri= -0.00394548 ecorrs= -0.11419289 ecorrp= -0.47707011 ecorr= -0.64354435
Reference coefficients greater than 0.0500000
=============================================
22222002/0222/ 0.9674471
2222200//\222/ -0.1574749
22222000/2222/ -0.1199196
2222200/\/222/ 0.0885701
222220002/222/ 0.0871214
222220020/222/ -0.0772066
RESULTS FOR STATE 1.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00194936 -0.00394547 0.63501137
Singles 0.04738463 -0.11419229 -0.24693196
Pairs 0.11178558 -0.47706958 -1.03162375
Total 1.16111957 -0.59520734 -0.64354435
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.47117518
Nuclear energy 95.53596772
Kinetic energy 190.25417324
One electron energy -445.91521485
Two electron energy 160.26452761
Virial quotient -0.99926701
Correlation energy -0.64354435
!RSPT2 STATE 1.3 Energy -190.114719524903
Properties without orbital relaxation:
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -1.10578561
Dipole moment /Debye 0.00000000 0.00000000 -2.81044260
!RSPT expec <1.3|H|1.3> -190.031617724617
Correlation energy -0.65074029
!RSPT3 STATE 1.3 Energy -190.121915461290
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.75 500 700 610 900 950 970 1001 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 101.25 56.08 36.09 2.35 6.59 0.02
REAL TIME * 104.36 SEC
DISK USED * 1.57 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: 3 Triplet
Number of electrons: 28
Maximum number of shells: 6
Maximum number of spin couplings: 297
Reference space: 81 conf 149 CSFs
N elec internal: 12418 conf 50036 CSFs
N-1 el internal: 11270 conf 85246 CSFs
N-2 el internal: 4038 conf 46731 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 2 3 1 1 )
Number of external orbitals: 212 ( 74 42 64 32 )
Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 10
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -189.41689645
1 -189.47117518
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.24D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 85246
Number of internal configurations: 12534
Number of singly external configurations: 4520332
Number of doubly external configurations: 1122844
Total number of contracted configurations: 5655710
Total number of uncontracted configurations: 282857628
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.64D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64315702
Zeroth-order valence energy: -17.17151991
Zeroth-order total energy: -125.27870921
First-order energy: -64.13818723
Diagonal Coupling coefficients finished. Storage: 5020738 words, CPU-Time: 0.07 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 1866920 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 1.05981439 -0.01794432 -189.43484076 -0.01794432 -0.57073209 0.60D-01 0.94D-01 1.76
2 1 2 1.16316528 -0.63877245 -190.05566890 -0.62082813 -0.00174997 0.48D-03 0.19D-03 3.64
3 1 2 1.16771499 -0.64186684 -190.05876329 -0.00309439 -0.00107974 0.12D-04 0.16D-05 5.53
4 1 2 1.16800754 -0.64198268 -190.05887913 -0.00011584 -0.00005031 0.45D-06 0.90D-07 7.40
5 1 2 1.16804503 -0.64199482 -190.05889126 -0.00001213 -0.00002162 0.22D-07 0.25D-08 9.27
6 1 2 1.16805056 -0.64199652 -190.05889297 -0.00000170 -0.00000174 0.16D-08 0.23D-09 11.13
7 1 2 1.16805197 -0.64199694 -190.05889339 -0.00000042 -0.00000069 0.94D-10 0.93D-11 13.00
8 1 2 1.16805221 -0.64199701 -190.05889346 -0.00000007 -0.00000007 0.88D-11 0.11D-11 14.86
Energies without level shift correction:
8 1 2 1.16805221 -0.59158135 -190.00847779
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.01292930 0.00834110
Space S -0.15332459 0.06197588
Space P -0.42532745 0.09773523
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 9.2%
S 16.9% 22.1%
P 0.1% 46.3% 1.2%
Initialization: 1.2%
Other: 3.0%
Total CPU: 14.9 seconds
=====================================
gnormi= 1.00834110 gnorms= 0.06197588 gnormp= 0.09773523 gnorm= 1.16805221
ecorri= -0.01292930 ecorrs= -0.15332459 ecorrp= -0.42532745 ecorr= -0.64199701
Reference coefficients greater than 0.0500000
=============================================
22222/022022/0 0.8712730
222220/22022/0 0.4424006
22222/020022/2 -0.1105393
22222/02/\22/0 0.0658544
22222/002222/0 -0.0651473
222220/20022/2 -0.0626634
22222/0/\022/2 0.0585092
22222/020222/0 -0.0574697
RESULTS FOR STATE 2.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00834110 -0.01292930 0.61393464
Singles 0.06197588 -0.15332456 -0.33278236
Pairs 0.09773523 -0.42532744 -0.92314928
Total 1.16805221 -0.59158130 -0.64199701
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.41689645
Nuclear energy 95.53596772
Kinetic energy 189.35230381
One electron energy -441.90855473
Two electron energy 156.31369356
Virial quotient -1.00373161
Correlation energy -0.64199701
!RSPT2 STATE 2.3 Energy -190.058893457522
Properties without orbital relaxation:
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 -0.40031446
Dipole moment /Debye 0.00000000 0.00000000 -1.01743122
!RSPT expec <2.3|H|2.3> -189.966611020618
Correlation energy -0.64209534
!RSPT3 STATE 2.3 Energy -190.058991782163
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.75 500 700 610 900 950 970 1001 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 161.93 60.68 56.08 36.09 2.35 6.59 0.02
REAL TIME * 165.98 SEC
DISK USED * 1.57 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: 3 Triplet
Number of electrons: 28
Maximum number of shells: 6
Maximum number of spin couplings: 297
Reference space: 81 conf 149 CSFs
N elec internal: 12418 conf 50036 CSFs
N-1 el internal: 11270 conf 85246 CSFs
N-2 el internal: 4038 conf 46731 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 2 3 1 1 )
Number of external orbitals: 212 ( 74 42 64 32 )
Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 10
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -189.39219655
2 -189.41689645
1 -189.47117518
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.36D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 85246
Number of internal configurations: 12534
Number of singly external configurations: 4520332
Number of doubly external configurations: 1122844
Total number of contracted configurations: 5655710
Total number of uncontracted configurations: 282857628
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.69D-01 FXMAX= 0.34D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64315702
Zeroth-order valence energy: -17.33131961
Zeroth-order total energy: -125.43850891
First-order energy: -63.95368765
Diagonal Coupling coefficients finished. Storage: 5020738 words, CPU-Time: 0.07 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 1866920 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 1.06163710 -0.01849113 -189.41068769 -0.01849113 -0.57174446 0.62D-01 0.94D-01 2.21
2 1 3 1.16392403 -0.64029345 -190.03249000 -0.62180232 -0.00115243 0.58D-03 0.20D-03 4.09
3 1 3 1.16884113 -0.64361177 -190.03580832 -0.00331832 -0.00112955 0.16D-04 0.20D-05 5.97
4 1 3 1.16918201 -0.64374752 -190.03594408 -0.00013576 -0.00004077 0.14D-05 0.14D-06 7.85
5 1 3 1.16923428 -0.64376467 -190.03596122 -0.00001715 -0.00002595 0.77D-07 0.69D-08 9.72
6 1 3 1.16924262 -0.64376727 -190.03596383 -0.00000260 -0.00000167 0.12D-07 0.90D-09 11.59
7 1 3 1.16924560 -0.64376818 -190.03596473 -0.00000090 -0.00000114 0.78D-09 0.65D-10 13.45
8 1 3 1.16924619 -0.64376835 -190.03596491 -0.00000018 -0.00000009 0.14D-09 0.95D-11 15.31
Energies without level shift correction:
8 1 3 1.16924619 -0.59299449 -189.98519105
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.01322139 0.00851097
Space S -0.15458645 0.06335600
Space P -0.42518665 0.09737922
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 11.9%
S 16.4% 21.4%
P 0.1% 45.1% 1.1%
Initialization: 1.1%
Other: 2.9%
Total CPU: 15.3 seconds
=====================================
gnormi= 1.00851097 gnorms= 0.06335600 gnormp= 0.09737922 gnorm= 1.16924619
ecorri= -0.01322139 ecorrs= -0.15458645 ecorrp= -0.42518665 ecorr= -0.64376835
Reference coefficients greater than 0.0500000
=============================================
222220/22022/0 0.8717092
22222/022022/0 -0.4396070
222220/20022/2 -0.1136104
222220/02222/0 -0.0673003
22222/02/\22/0 -0.0646187
222220//\022/2 0.0593252
222220/20222/0 -0.0567786
222220/2/\22/0 0.0504064
RESULTS FOR STATE 3.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00851097 -0.01322138 0.61506135
Singles 0.06335600 -0.15458637 -0.33564507
Pairs 0.09737922 -0.42518662 -0.92318463
Total 1.16924619 -0.59299437 -0.64376835
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.39219655
Nuclear energy 95.53596772
Kinetic energy 189.38568254
One electron energy -441.67533388
Two electron energy 156.10340126
Virial quotient -1.00343364
Correlation energy -0.64376835
!RSPT2 STATE 3.3 Energy -190.035964906053
Properties without orbital relaxation:
!RSPT2 STATE 3.3 Dipole moment 0.00000000 0.00000000 1.75779527
Dipole moment /Debye 0.00000000 0.00000000 4.46757731
!RSPT expec <3.3|H|3.3> -189.943588508608
Correlation energy -0.64471297
!RSPT3 STATE 3.3 Energy -190.036909524919
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.75 500 700 610 900 950 970 1001 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 223.14 61.21 60.68 56.08 36.09 2.35 6.59 0.02
REAL TIME * 228.15 SEC
DISK USED * 1.57 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: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 104 conf 139 CSFs
N elec internal: 13104 conf 32046 CSFs
N-1 el internal: 12565 conf 48727 CSFs
N-2 el internal: 4851 conf 25732 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 2 3 1 1 )
Number of external orbitals: 212 ( 74 42 64 32 )
Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 1
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.63266769
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.52D-05
Number of N-2 electron functions: 196
Number of N-1 electron functions: 48727
Number of internal configurations: 8200
Number of singly external configurations: 2585618
Number of doubly external configurations: 1122844
Total number of contracted configurations: 3716662
Total number of uncontracted configurations: 155883922
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.80D-01 FXMAX= 0.49D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64315702
Zeroth-order valence energy: -9.17544575
Zeroth-order total energy: -117.28263505
First-order energy: -72.35003264
Diagonal Coupling coefficients finished. Storage: 3556449 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 682795 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 1.04998358 -0.01499507 -189.64766277 -0.01499507 -0.61302951 0.50D-01 0.11D+00 0.72
2 1 1 1.16020973 -0.64331801 -190.27598570 -0.62832293 0.00506133 0.70D-03 0.61D-03 1.96
3 1 1 1.15370160 -0.64434804 -190.27701573 -0.00103003 -0.00200838 0.32D-04 0.11D-04 3.17
4 1 1 1.15417845 -0.64456803 -190.27723572 -0.00021999 0.00025514 0.13D-05 0.62D-06 4.40
5 1 1 1.15416155 -0.64456619 -190.27723388 0.00000184 -0.00006509 0.83D-07 0.27D-07 5.62
6 1 1 1.15416436 -0.64456721 -190.27723491 -0.00000103 0.00001196 0.48D-08 0.19D-08 6.83
7 1 1 1.15416492 -0.64456738 -190.27723507 -0.00000016 -0.00000300 0.33D-09 0.11D-09 8.05
8 1 1 1.15416483 -0.64456735 -190.27723505 0.00000003 0.00000065 0.22D-10 0.77D-11 9.27
Energies without level shift correction:
8 1 1 1.15416483 -0.59831790 -190.23098560
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00465106 0.00211312
Space S -0.12204472 0.04530898
Space P -0.47162213 0.10674273
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 4.6%
S 18.3% 12.1%
P 0.3% 57.8% 1.9%
Initialization: 1.5%
Other: 3.3%
Total CPU: 9.3 seconds
=====================================
gnormi= 1.00211312 gnorms= 0.04530898 gnormp= 0.10674273 gnorm= 1.15416483
ecorri= -0.00465106 ecorrs= -0.12204472 ecorrp= -0.47162213 ecorr= -0.64456735
Reference coefficients greater than 0.0500000
=============================================
22222002202220 0.9467601
22222002/\2220 -0.1867751
22222002002222 -0.1697770
22222000222220 -0.1134163
2222200/2\2220 0.1112345
2222200/\22220 -0.0743346
2222200/\02222 0.0728442
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 0.00211312 -0.00465105 0.63454600
Singles 0.04530898 -0.12204462 -0.26295724
Pairs 0.10674273 -0.47162204 -1.01615612
Total 1.15416483 -0.59831772 -0.64456735
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.63266769
Nuclear energy 95.53596772
Kinetic energy 189.99236783
One electron energy -446.57296121
Two electron energy 160.75975845
Virial quotient -1.00149936
Correlation energy -0.64456735
!RSPT2 STATE 1.1 Energy -190.277235045395
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.83206119
Dipole moment /Debye 0.00000000 0.00000000 -4.65633007
!RSPT expec <1.1|H|1.1> -190.205839594302
Correlation energy -0.66153479
!RSPT3 STATE 1.1 Energy -190.294202480450
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.75 500 700 610 900 950 970 1001 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 259.62 36.47 61.21 60.68 56.08 36.09 2.35 6.59 0.02
REAL TIME * 265.25 SEC
DISK USED * 1.57 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: 3 Triplet
Number of electrons: 28
Maximum number of shells: 6
Maximum number of spin couplings: 297
Reference space: 81 conf 149 CSFs
N elec internal: 12418 conf 50036 CSFs
N-1 el internal: 11270 conf 85246 CSFs
N-2 el internal: 4038 conf 46731 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 2 3 1 1 )
Number of external orbitals: 212 ( 74 42 64 32 )
Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 10
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.47117518
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-04
Number of N-2 electron functions: 195
Number of N-1 electron functions: 85246
Number of internal configurations: 12534
Number of singly external configurations: 4520332
Number of doubly external configurations: 1116770
Total number of contracted configurations: 5649636
Total number of uncontracted configurations: 282857628
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.90D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64315702
Zeroth-order valence energy: -9.21710305
Zeroth-order total energy: -117.32429235
First-order energy: -72.14688283
Diagonal Coupling coefficients finished. Storage: 5020683 words, CPU-Time: 0.07 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 1866707 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 1.04242114 -0.01272634 -189.48390152 -0.01272634 -0.59493357 0.42D-01 0.12D+00 0.94
2 1 1 1.15649980 -0.63115237 -190.10232754 -0.61842602 0.00271801 0.30D-03 0.32D-03 2.77
3 1 1 1.15122448 -0.63112250 -190.10229767 0.00002987 -0.00098131 0.91D-05 0.30D-05 4.60
4 1 1 1.15153610 -0.63124016 -190.10241533 -0.00011766 0.00008052 0.23D-06 0.12D-06 6.42
5 1 1 1.15153023 -0.63123904 -190.10241421 0.00000112 -0.00001983 0.10D-07 0.32D-08 8.25
6 1 1 1.15153193 -0.63123957 -190.10241475 -0.00000054 0.00000254 0.41D-09 0.15D-09 10.07
7 1 1 1.15153209 -0.63123962 -190.10241479 -0.00000004 -0.00000059 0.20D-10 0.60D-11 11.88
Energies without level shift correction:
7 1 1 1.15153209 -0.58577999 -190.05695517
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00371413 0.00168890
Space S -0.10809851 0.04020672
Space P -0.47396735 0.10963646
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 4.7%
S 17.9% 23.1%
P 0.2% 48.1% 1.3%
Initialization: 1.4%
Other: 3.2%
Total CPU: 11.9 seconds
=====================================
gnormi= 1.00168890 gnorms= 0.04020672 gnormp= 0.10963646 gnorm= 1.15153209
ecorri= -0.00371413 ecorrs= -0.10809851 ecorrp= -0.47396735 ecorr= -0.63123962
Reference coefficients greater than 0.0500000
=============================================
22222002/0222/ 0.9674471
2222200//\222/ -0.1574749
22222000/2222/ -0.1199196
2222200/\/222/ 0.0885701
222220002/222/ 0.0871214
222220020/222/ -0.0772066
RESULTS FOR STATE 1.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00168890 -0.00371413 0.62323499
Singles 0.04020672 -0.10809856 -0.23297511
Pairs 0.10963646 -0.47396740 -1.02149950
Total 1.15153209 -0.58578009 -0.63123962
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.47117518
Nuclear energy 95.53596772
Kinetic energy 190.29548362
One electron energy -446.02155819
Two electron energy 160.38317568
Virial quotient -0.99898543
Correlation energy -0.63123962
!RSPT2 STATE 1.3 Energy -190.102414792269
Properties without orbital relaxation:
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -1.13290767
Dipole moment /Debye 0.00000000 0.00000000 -2.87937548
!RSPT expec <1.3|H|1.3> -190.034116422014
Correlation energy -0.64824496
!RSPT3 STATE 1.3 Energy -190.119420134736
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.75 500 700 610 900 950 970 1001 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 317.57 57.96 36.47 61.21 60.68 56.08 36.09 2.35 6.59 0.02
REAL TIME * 324.06 SEC
DISK USED * 1.57 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: 3 Triplet
Number of electrons: 28
Maximum number of shells: 6
Maximum number of spin couplings: 297
Reference space: 81 conf 149 CSFs
N elec internal: 12418 conf 50036 CSFs
N-1 el internal: 11270 conf 85246 CSFs
N-2 el internal: 4038 conf 46731 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 2 3 1 1 )
Number of external orbitals: 212 ( 74 42 64 32 )
Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 10
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -189.41689645
1 -189.47117518
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.24D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 85246
Number of internal configurations: 12534
Number of singly external configurations: 4520332
Number of doubly external configurations: 1122844
Total number of contracted configurations: 5655710
Total number of uncontracted configurations: 282857628
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.64D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64315702
Zeroth-order valence energy: -12.50131017
Zeroth-order total energy: -120.60849947
First-order energy: -68.80839698
Diagonal Coupling coefficients finished. Storage: 5020738 words, CPU-Time: 0.07 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 1866920 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 1.05318349 -0.01595505 -189.43285149 -0.01595505 -0.56223857 0.53D-01 0.93D-01 1.74
2 1 2 1.15371104 -0.62671205 -190.04360849 -0.61075700 -0.00190587 0.34D-03 0.18D-03 3.62
3 1 2 1.15787413 -0.62950074 -190.04639719 -0.00278870 -0.00095474 0.71D-05 0.13D-05 5.48
4 1 2 1.15813829 -0.62960168 -190.04649812 -0.00010093 -0.00005188 0.15D-06 0.54D-07 7.35
5 1 2 1.15816426 -0.62961000 -190.04650645 -0.00000833 -0.00001649 0.56D-08 0.12D-08 9.21
6 1 2 1.15816820 -0.62961120 -190.04650765 -0.00000120 -0.00000152 0.18D-09 0.57D-10 11.07
7 1 2 1.15816888 -0.62961141 -190.04650785 -0.00000020 -0.00000041 0.80D-11 0.17D-11 12.92
8 1 2 1.15816900 -0.62961144 -190.04650789 -0.00000003 -0.00000005 0.30D-12 0.94D-13 14.78
Energies without level shift correction:
8 1 2 1.15816900 -0.58216074 -189.99905719
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.01196309 0.00692991
Space S -0.14742025 0.05540063
Space P -0.42277740 0.09583846
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 9.2%
S 17.1% 22.2%
P 0.1% 46.2% 1.2%
Initialization: 1.2%
Other: 2.9%
Total CPU: 14.8 seconds
=====================================
gnormi= 1.00692991 gnorms= 0.05540063 gnormp= 0.09583846 gnorm= 1.15816900
ecorri= -0.01196309 ecorrs= -0.14742025 ecorrp= -0.42277740 ecorr= -0.62961144
Reference coefficients greater than 0.0500000
=============================================
22222/022022/0 0.8712730
222220/22022/0 0.4424006
22222/020022/2 -0.1105393
22222/02/\22/0 0.0658544
22222/002222/0 -0.0651473
222220/20022/2 -0.0626634
22222/0/\022/2 0.0585092
22222/020222/0 -0.0574697
RESULTS FOR STATE 2.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00692991 -0.01196309 0.60373506
Singles 0.05540063 -0.14742024 -0.31887232
Pairs 0.09583846 -0.42277739 -0.91447418
Total 1.15816900 -0.58216072 -0.62961144
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.41689645
Nuclear energy 95.53596772
Kinetic energy 189.30044870
One electron energy -441.83717835
Two electron energy 156.25470274
Virial quotient -1.00394114
Correlation energy -0.62961144
!RSPT2 STATE 2.3 Energy -190.046507887790
Properties without orbital relaxation:
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 -0.38611343
Dipole moment /Debye 0.00000000 0.00000000 -0.98133817
!RSPT expec <2.3|H|2.3> -189.970436824410
Correlation energy -0.64109331
!RSPT3 STATE 2.3 Energy -190.057989757083
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.75 500 700 610 900 950 970 1001 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 378.34 60.77 57.96 36.47 61.21 60.68 56.08 36.09 2.35 6.59 0.02
REAL TIME * 385.80 SEC
DISK USED * 1.57 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: 3 Triplet
Number of electrons: 28
Maximum number of shells: 6
Maximum number of spin couplings: 297
Reference space: 81 conf 149 CSFs
N elec internal: 12418 conf 50036 CSFs
N-1 el internal: 11270 conf 85246 CSFs
N-2 el internal: 4038 conf 46731 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 2 3 1 1 )
Number of external orbitals: 212 ( 74 42 64 32 )
Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 10
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -189.39219655
2 -189.41689645
1 -189.47117518
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.36D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 85246
Number of internal configurations: 12534
Number of singly external configurations: 4520332
Number of doubly external configurations: 1122844
Total number of contracted configurations: 5655710
Total number of uncontracted configurations: 282857628
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.69D-01 FXMAX= 0.34D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64315702
Zeroth-order valence energy: -12.66132793
Zeroth-order total energy: -120.76851723
First-order energy: -68.62367932
Diagonal Coupling coefficients finished. Storage: 5020738 words, CPU-Time: 0.07 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 1866920 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 1.05446297 -0.01633889 -189.40853544 -0.01633889 -0.56300170 0.54D-01 0.92D-01 2.20
2 1 3 1.15403940 -0.62791278 -190.02010933 -0.61157389 -0.00137920 0.37D-03 0.19D-03 4.09
3 1 3 1.15851231 -0.63087878 -190.02307533 -0.00296600 -0.00097673 0.81D-05 0.14D-05 5.96
4 1 3 1.15881103 -0.63099179 -190.02318834 -0.00011301 -0.00004503 0.21D-06 0.65D-07 7.83
5 1 3 1.15884142 -0.63100154 -190.02319810 -0.00000976 -0.00001768 0.91D-08 0.16D-08 9.69
6 1 3 1.15884584 -0.63100290 -190.02319945 -0.00000135 -0.00000145 0.37D-09 0.11D-09 11.57
7 1 3 1.15884674 -0.63100316 -190.02319972 -0.00000027 -0.00000048 0.21D-10 0.36D-11 13.43
8 1 3 1.15884689 -0.63100321 -190.02319976 -0.00000004 -0.00000005 0.11D-11 0.30D-12 15.29
Energies without level shift correction:
8 1 3 1.15884689 -0.58334914 -189.97554569
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.01222638 0.00704701
Space S -0.14842910 0.05624210
Space P -0.42269366 0.09555779
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 12.0%
S 16.3% 21.5%
P 0.1% 45.1% 1.2%
Initialization: 1.0%
Other: 2.8%
Total CPU: 15.3 seconds
=====================================
gnormi= 1.00704701 gnorms= 0.05624210 gnormp= 0.09555779 gnorm= 1.15884689
ecorri= -0.01222638 ecorrs= -0.14842910 ecorrp= -0.42269366 ecorr= -0.63100321
Reference coefficients greater than 0.0500000
=============================================
222220/22022/0 0.8717092
22222/022022/0 -0.4396070
222220/20022/2 -0.1136104
222220/02222/0 -0.0673003
22222/02/\22/0 -0.0646187
222220//\022/2 0.0593252
222220/20222/0 -0.0567786
222220/2/\22/0 0.0504064
RESULTS FOR STATE 3.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00704701 -0.01222638 0.60455286
Singles 0.05624210 -0.14842908 -0.32110867
Pairs 0.09555779 -0.42269365 -0.91444740
Total 1.15884689 -0.58334911 -0.63100321
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.39219655
Nuclear energy 95.53596772
Kinetic energy 189.33165430
One electron energy -441.59074211
Two electron energy 156.03157463
Virial quotient -1.00365256
Correlation energy -0.63100321
!RSPT2 STATE 3.3 Energy -190.023199762542
Properties without orbital relaxation:
!RSPT2 STATE 3.3 Dipole moment 0.00000000 0.00000000 1.77586997
Dipole moment /Debye 0.00000000 0.00000000 4.51351559
!RSPT expec <3.3|H|3.3> -189.947254945638
Correlation energy -0.64322770
!RSPT3 STATE 3.3 Energy -190.035424254850
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.75 500 700 610 900 950 970 1001 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT
CPU TIMES * 439.52 61.18 60.77 57.96 36.47 61.21 60.68 56.08 36.09 2.35 6.59
REAL TIME * 447.94 SEC
DISK USED * 1.57 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -190.035424254850
RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
-190.03542425 -190.05798976 -190.11942013 -190.29420248 -190.03690952 -190.05899178 -190.12191546 -190.29598757
**********************************************************************************************************************************
Molpro calculation terminated
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