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CASPT3/Data/archive/cyclopropenone_cas7pt3_avtz_S0min_sa4_3A2.out
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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Working directory : /state/partition1/1197437/molpro.0zfkNfLyh1/
Global scratch directory : /state/partition1/1197437/molpro.0zfkNfLyh1/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition1/1197437/molpro.0zfkNfLyh1/
id : irsamc
Nodes nprocs
compute-15-0.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= 0.01 sec
***,cyclopropenone, CASPT3(6,7)/aug-cc-pVTZ calculation of S0 and 3 A2 singlet state
memory,2000,m
file,2,cycloprop_sa4cas7_avtz_a2.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,8,4,5,1
closed,8,0,3,0
wf,28,1,0
wf,28,4,0
state,3
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,28,1,0}
{RS3,shift=0.3
wf,28,4,0}
{RS3,shift=0.3
wf,28,4,0
state,1,2}
{RS3,shift=0.3
wf,28,4,0
state,1,3}
{RS3,shift=0.3,ipea=0.25
wf,28,1,0}
{RS3,shift=0.3,ipea=0.25
wf,28,4,0}
{RS3,shift=0.3,ipea=0.25
wf,28,4,0
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,28,4,0
state,1,3}
Commands initialized (810), CPU time= 0.00 sec, 661 directives.
Default parameters read. Elapsed time= 0.12 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 A2 sin
64 bit serial version DATE: 02-Feb-22 TIME: 23:32:31
**********************************************************************************************************************************
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_a2.wfu assigned. Implementation=df Size= 17.37 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) = -1.68759470 -0.83043012 -0.50698950 0.82948523
_ENERGY(1:4) = -189.63028186 -189.42309730 -189.37044445 -189.35034070
_ENERGY_METHOD = MULTI
_ENERGY_BASIS = aug-cc-pVTZ
_ENUC = 95.53596772
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2141.20000000
_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) = 6.25214962 6.25214962 6.25214962 6.25214962
_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 0.44107890 -0.00000000 0.00225150 -0.02896759
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 8 17.37 500 610 700 1000 520 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.12 0.01
REAL TIME * 0.34 SEC
DISK USED * 28.85 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: 1.61 SEC
SORT2 READ 87550509. AND WROTE 90461370. INTEGRALS IN 2093 RECORDS. CPU TIME: 1.01 SEC, REAL TIME: 1.25 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 8 17.37 500 610 700 1000 520 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 6.67 6.55 0.01
REAL TIME * 7.99 SEC
DISK USED * 1.55 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 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 32 )
State symmetry 1
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 152 (321 determinants, 1225 intermediate states)
State symmetry 2
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=4
Number of states: 3
Number of CSFs: 128 (304 determinants, 1225 intermediate states)
Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
Wavefunction dump at record 2141.2
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: 1125 ( 6 closed/active, 797 closed/virtual, 0 active/active, 322 active/virtual )
Total number of variables: 2358
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 -189.44354108 -189.44354108 -0.00000000 0.00000000 0.00000000 0.00000000 0.21E-07 1.19
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.20E-09)
Final energy: -189.44354108
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 4 1 s 0.99825
2.1 2.00000 0.00000 3 1 s 1.00041
3.1 2.00000 0.00000 1 1 s 1.00003
4.1 2.00000 0.00000 3 2 s 0.43456 3 1 pz 0.25969 4 2 s 0.82012
5.1 2.00000 0.00000 1 2 s 0.75053 1 1 py -0.32513 3 2 s 0.35743 3 1 pz -0.33412
6.1 2.00000 0.00000 1 2 s -0.39655 1 1 pz 0.46660 3 2 s 0.48480 4 2 s -0.29442
4 1 pz -0.36403 5 1 s -0.51393 5 3 s 0.26886
7.1 2.00000 0.00000 1 1 py -0.39334 3 1 pz -0.41537 4 2 s 0.33822 4 1 pz 0.62498
5 1 s -0.43943
8.1 2.00000 0.00000 1 1 pz 0.44163 1 1 py 0.76009 3 1 pz -0.30936 4 1 pz 0.29089
5 1 s 0.34130
1.2 1.00000 0.00000 1 1 px 0.55626 3 1 px 0.50750 4 1 px 0.41759
2.2 1.00000 0.00000 1 1 px 0.53492 4 1 px -0.74474
3.2 1.00000 0.00000 1 1 px -0.41617 3 1 px 0.87378 4 1 px -0.54339
4.2 1.00000 0.00000 1 4 px -0.44417 3 4 px -0.74414
1.3 2.00000 0.00000 1 1 s 1.00048
2.3 2.00000 0.00000 1 2 s 0.73232 1 1 py 0.35351 3 1 py 0.26161 5 1 s 0.62658
5 3 s -0.30659
3.3 2.00000 0.00000 1 1 pz 0.56968 3 1 py 0.62034 4 1 py 0.27980 5 1 s -0.48577
5 3 s 0.27172
4.3 1.00000 0.00000 1 4 s -0.30327 1 1 pz -0.34804 4 1 py 0.89784
5.3 1.00000 0.00000 1 4 s 0.34563 1 5 s 2.48454 1 3 py -0.63530 1 3 pz 0.58749
1 4 py -1.39491 1 4 pz 1.02264 5 3 s 0.63943 5 4 s 3.19450
1.4 1.00000 0.00000 1 1 px 1.20320
CI Coefficients of symmetry 1
=============================
2200 20 0 0.93459329
2ab0 20 0 -0.18546400
2ba0 20 0 0.18546400
2000 20 2 -0.10193199
ab00 20 2 0.09215991
ba00 20 2 -0.09215991
2020 20 0 -0.08288980
0220 20 0 -0.07195178
0200 20 2 -0.06668083
ba20 20 0 0.05715251
ab20 20 0 -0.05715251
Energy: -189.63028186
CI Coefficients of symmetry 4
=============================
2a00 2b 0 -0.00174720 -0.01666529 0.68204289
2b00 2a 0 0.00174720 0.01666529 -0.68204289
220b a0 0 0.12322513 0.67773339 0.01692286
220a b0 0 -0.12322513 -0.67773339 -0.01692286
22a0 b0 0 -0.66993971 0.11818778 0.00165490
22b0 a0 0 0.66993971 -0.11818778 -0.00165490
a220 b0 0 -0.10896543 0.01580513 -0.00020057
b220 a0 0 0.10896543 -0.01580513 0.00020057
aba0 2b 0 0.00057730 -0.00277910 0.10863843
bab0 2a 0 0.00057730 -0.00277910 0.10863843
bba0 2a 0 0.00026531 0.00231082 -0.09696276
aab0 2b 0 0.00026531 0.00231082 -0.09696276
2bab a0 0 -0.01392599 -0.07319819 -0.00200016
2aba b0 0 -0.01392599 -0.07319819 -0.00200016
0b20 2a 0 -0.00013601 -0.00170033 0.06895135
0a20 2b 0 0.00013601 0.00170033 -0.06895135
aba0 b0 2 -0.06432268 0.01414577 0.00034578
bab0 a0 2 -0.06432268 0.01414577 0.00034578
a200 b0 2 0.06419154 -0.03657072 -0.00013485
b200 a0 2 -0.06419154 0.03657072 0.00013485
02a0 b0 2 0.06261408 -0.01270983 -0.00019237
02b0 a0 2 -0.06261408 0.01270983 0.00019237
2b00 a0 2 -0.05541000 0.03294035 -0.00109810
2a00 b0 2 0.05541000 -0.03294035 0.00109810
20a0 b0 2 0.05507232 -0.01328828 0.00011975
20b0 a0 2 -0.05507232 0.01328828 -0.00011975
baa0 b0 2 0.05230160 -0.00962487 -0.00005960
abb0 a0 2 0.05230160 -0.00962487 -0.00005960
020b a0 2 -0.00939655 -0.05225663 -0.00132967
020a b0 2 0.00939655 0.05225663 0.00132967
2abb a0 0 0.01832415 0.05211187 0.00072365
2baa b0 0 0.01832415 0.05211187 0.00072365
ab0a b0 2 -0.00873805 -0.05122713 -0.00136720
ba0b a0 2 -0.00873805 -0.05122713 -0.00136720
Energy: -189.42309730 -189.37044445 -189.35034070
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -189.630281862620
Nuclear energy 95.53596772
Kinetic energy 190.03724054
One electron energy -447.43956147
Two electron energy 162.27331189
Virial ratio 1.99785853
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.68759470
Dipole moment /Debye 0.00000000 0.00000000 -4.28915694
Results for state 1.4
=====================
!MCSCF STATE 1.4 Energy -189.423097298740
Nuclear energy 95.53596772
Kinetic energy 190.08457448
One electron energy -446.83409810
Two electron energy 161.87503308
Virial ratio 1.99652009
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.83043011
Dipole moment /Debye 0.00000000 0.00000000 -2.11060457
Results for state 2.4
=====================
!MCSCF STATE 2.4 Energy -189.370444453050
Nuclear energy 95.53596772
Kinetic energy 188.57191591
One electron energy -441.74737701
Two electron energy 156.84096484
Virial ratio 2.00423461
!MCSCF STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.50698938
Dipole moment /Debye 0.00000000 0.00000000 -1.28855407
Results for state 3.4
=====================
!MCSCF STATE 3.4 Energy -189.350340704544
Nuclear energy 95.53596772
Kinetic energy 188.76026119
One electron energy -441.09668297
Two electron energy 156.21037455
Virial ratio 2.00312608
!MCSCF STATE 3.4 Dipole moment 0.00000000 0.00000000 0.82948528
Dipole moment /Debye 0.00000000 0.00000000 2.10820320
State-averaged charge density matrix saved on record 2141.2 (density set 1)
Expectation values: (only non-zero values are shown)
!MCSCF expec <1.1|DMZ|1.1> -1.687594702393 au = -4.289156943709 Debye
!MCSCF expec <1.4|DMZ|1.4> -0.830430112593 au = -2.110604565563 Debye
!MCSCF expec <2.4|DMZ|2.4> -0.506989382400 au = -1.288554074521 Debye
!MCSCF expec <3.4|DMZ|3.4> 0.829485279519 au = 2.108203196721 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -20.68391 4 1 s 0.99825
2.1 2.00000 -11.39046 3 1 s 1.00041
3.1 2.00000 -11.35037 1 1 s 1.00003
4.1 2.00000 -1.49152 3 2 s 0.43456 3 1 pz 0.25969 4 2 s 0.82012
5.1 2.00000 -1.26033 1 2 s 0.75053 1 1 py -0.32513 3 2 s 0.35743 3 1 pz -0.33412
6.1 2.00000 -0.83985 1 2 s -0.39655 1 1 pz 0.46660 3 2 s 0.48480 4 2 s -0.29442
4 1 pz -0.36403 5 1 s -0.51393 5 3 s 0.26886
7.1 2.00000 -0.77679 1 1 py -0.39334 3 1 pz -0.41537 4 2 s 0.33822 4 1 pz 0.62498
5 1 s -0.43943
8.1 2.00000 -0.60844 1 1 pz 0.44163 1 1 py 0.76009 3 1 pz -0.30936 4 1 pz 0.29089
5 1 s 0.34130
1.2 1.91589 -0.64417 1 1 px 0.35097 3 1 px 0.50427 4 1 px 0.64289
2.2 1.72216 -0.45428 1 1 px 0.68362 4 1 px -0.57154
3.2 0.25523 0.06028 1 4 px -0.45505 3 1 px 0.34134 3 4 px -0.66369
4.2 0.30142 0.10963 1 1 px -0.46854 3 1 px 0.81108 3 4 px 0.37476 4 1 px -0.53581
1.3 2.00000 -11.34880 1 1 s 1.00048
2.3 2.00000 -0.86039 1 2 s 0.73232 1 1 py 0.35351 3 1 py 0.26161 5 1 s 0.62658
5 3 s -0.30659
3.3 2.00000 -0.62786 1 1 pz 0.56968 3 1 py 0.62034 4 1 py 0.27980 5 1 s -0.48577
5 3 s 0.27172
4.3 1.49868 -0.41638 1 4 s -0.30267 1 1 pz -0.34789 4 1 py 0.89769
5.3 0.25088 0.03098 1 4 s 0.34616 1 5 s 2.48436 1 3 py -0.63569 1 3 pz 0.58765
1 4 py -1.39486 1 4 pz 1.02259 5 3 s 0.63973 5 4 s 3.19440
1.4 0.05574 0.13906 1 1 px 1.20320
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
Reoptimze the CI vectors with pseudo canonical orbitals
CI Coefficients of symmetry 1
=============================
2200 20 0 0.92964303
2a0b 20 0 -0.17211073
2b0a 20 0 0.17211073
2000 20 2 -0.15534153
0202 20 0 -0.09758421
a20b 20 0 0.09264022
b20a 20 0 -0.09264022
ba00 20 2 -0.06078192
ab00 20 2 0.06078192
Energy: -189.63028186
CI Coefficients of symmetry 4
=============================
2a00 2b 0 -0.00124593 -0.01564356 0.63063768
2b00 2a 0 0.00124593 0.01564356 -0.63063768
22a0 b0 0 -0.31381572 -0.61519360 -0.01572469
22b0 a0 0 0.31381572 0.61519360 0.01572469
220b a0 0 0.60518339 -0.31120803 -0.00656956
220a b0 0 -0.60518339 0.31120803 0.00656956
a200 2b 0 0.00169709 0.00579399 -0.26404105
b200 2a 0 -0.00169709 -0.00579399 0.26404105
ab0a 2b 0 0.00061506 -0.00287359 0.10445861
ba0b 2a 0 0.00061506 -0.00287359 0.10445861
a202 b0 0 -0.09508689 0.02204487 0.00031982
b202 a0 0 0.09508689 -0.02204487 -0.00031982
aa0b 2b 0 0.00022664 0.00212072 -0.09145946
bb0a 2a 0 0.00022664 0.00212072 -0.09145946
200a b0 2 0.08385255 -0.04176861 -0.00062987
200b a0 2 -0.08385255 0.04176861 0.00062987
2a00 b0 2 0.07443059 -0.04332647 0.00098596
2b00 a0 2 -0.07443059 0.04332647 -0.00098596
20b0 a0 2 -0.03845445 -0.06797728 -0.00187338
20a0 b0 2 0.03845445 0.06797728 0.00187338
0a02 2b 0 0.00010991 0.00160568 -0.06309464
0b02 2a 0 -0.00010991 -0.00160568 0.06309464
a000 2b 2 -0.00036125 -0.00121031 0.05393450
b000 2a 2 0.00036125 0.00121031 -0.05393450
2aab b0 0 0.00573901 0.05359110 0.00109129
2bba a0 0 0.00573901 0.05359110 0.00109129
Energy: -189.42309730 -189.37044445 -189.35034070
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 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 8 17.38 500 610 700 1000 520 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 8.96 2.28 6.55 0.01
REAL TIME * 10.40 SEC
DISK USED * 1.55 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: 127 conf 152 CSFs
N elec internal: 13104 conf 32046 CSFs
N-1 el internal: 11977 conf 43708 CSFs
N-2 el internal: 5299 conf 24864 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 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 32 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 0.55 sec, npass= 1 Memory used: 1.60 MW
Number of p-space configurations: 5
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.63028186
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: 43708
Number of internal configurations: 8298
Number of singly external configurations: 2109920
Number of doubly external configurations: 1112300
Total number of contracted configurations: 3230518
Total number of uncontracted configurations: 150448514
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.78D-01 FXMAX= 0.37D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64299366
Zeroth-order valence energy: -14.15195756
Zeroth-order total energy: -122.25898350
First-order energy: -67.37129836
Diagonal Coupling coefficients finished. Storage: 3421105 words, CPU-Time: 0.06 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 681078 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 1.05651605 -0.01695482 -189.64723668 -0.01695482 -0.62350421 0.57D-01 0.12D+00 1.46
2 1 1 1.16616093 -0.65444480 -190.28472666 -0.63748999 0.00624462 0.91D-03 0.49D-03 2.55
3 1 1 1.15946818 -0.65499129 -190.28527315 -0.00054649 -0.00171867 0.34D-04 0.87D-05 3.64
4 1 1 1.15987018 -0.65517247 -190.28545433 -0.00018118 0.00023573 0.16D-05 0.34D-06 4.70
5 1 1 1.15984397 -0.65516698 -190.28544885 0.00000548 -0.00004954 0.88D-07 0.15D-07 5.78
6 1 1 1.15984720 -0.65516807 -190.28544994 -0.00000109 0.00000944 0.52D-08 0.80D-09 6.86
7 1 1 1.15984703 -0.65516803 -190.28544989 0.00000005 -0.00000209 0.32D-09 0.46D-10 7.92
Energies without level shift correction:
7 1 1 1.15984703 -0.60721392 -190.23749578
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00392134 0.00186608
Space S -0.12489108 0.04999207
Space P -0.47840149 0.10798888
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 5.4%
S 16.2% 9.8%
P 0.3% 52.1% 1.5%
Initialization: 11.4%
Other: 3.3%
Total CPU: 7.9 seconds
=====================================
gnormi= 1.00186608 gnorms= 0.04999207 gnormp= 0.10798888 gnorm= 1.15984703
ecorri= -0.00392134 ecorrs= -0.12489108 ecorrp= -0.47840149 ecorr= -0.65516803
Reference coefficients greater than 0.0500000
=============================================
22222220022200 0.9296430
222222/0\22200 -0.2434014
22222200022202 -0.1553415
22222/20\22200 0.1310130
22222020222200 -0.0975842
22222/\0022202 0.0859589
222222/\022200 -0.0666022
22222/\0222200 -0.0647378
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
58 1.4 1.4 15.3 15.3 1 1 1 0.08884960
58 1.4 1.4 12.3 12.3 1 1 1 0.08211303
58 1.4 1.4 12.3 15.3 1 1 1 -0.07255310
29 2.2 2.2 15.3 15.3 1 1 1 0.06715420
29 2.2 2.2 12.3 12.3 1 1 1 0.06282644
58 1.4 1.4 15.3 17.3 1 1 1 0.05719934
29 2.2 2.2 12.3 15.3 1 1 1 -0.05531587
58 1.4 1.4 17.3 17.3 1 1 1 0.05347264
58 1.4 1.4 12.3 17.3 1 1 1 -0.05171237
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 0.00186608 -0.00392134 0.64670655
Singles 0.04999207 -0.12489145 -0.26950886
Pairs 0.10798888 -0.47840166 -1.03236572
Total 1.15984703 -0.60721445 -0.65516803
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.63028186
Nuclear energy 95.53596772
Kinetic energy 189.93441577
One electron energy -446.39169461
Two electron energy 160.57027700
Virial quotient -1.00184819
Correlation energy -0.65516803
!RSPT2 STATE 1.1 Energy -190.285449887697
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.56744386
Dipole moment /Debye 0.00000000 0.00000000 -3.98378396
!RSPT expec <1.1|H|1.1> -190.203199616423
Correlation energy -0.66449728
!RSPT3 STATE 1.1 Energy -190.294779138977
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 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 8 17.38 500 610 700 1000 520 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 41.02 32.06 2.28 6.55 0.01
REAL TIME * 43.00 SEC
DISK USED * 1.55 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: 4 Singlet
Number of electrons: 28
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 104 conf 128 CSFs
N elec internal: 12684 conf 31416 CSFs
N-1 el internal: 11053 conf 41860 CSFs
N-2 el internal: 4556 conf 24317 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 32 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 8
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.42309730
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.84D-05
Number of N-2 electron functions: 196
Number of N-1 electron functions: 41860
Number of internal configurations: 7956
Number of singly external configurations: 2010548
Number of doubly external configurations: 1112300
Total number of contracted configurations: 3130804
Total number of uncontracted configurations: 146957619
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.63D-01 FXMAX= 0.28D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64299366
Zeroth-order valence energy: -13.83412181
Zeroth-order total energy: -121.94114775
First-order energy: -67.48194955
Diagonal Coupling coefficients finished. Storage: 2995877 words, CPU-Time: 0.06 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 398865 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 1.06262428 -0.01878728 -189.44188458 -0.01878728 -0.62258894 0.63D-01 0.12D+00 0.70
2 1 1 1.18019468 -0.66686697 -190.08996427 -0.64807969 0.00260579 0.78D-03 0.45D-03 1.72
3 1 1 1.17389516 -0.66696492 -190.09006222 -0.00009795 -0.00114632 0.31D-04 0.66D-05 2.74
4 1 1 1.17443282 -0.66716269 -190.09025999 -0.00019777 0.00008800 0.19D-05 0.31D-06 3.75
5 1 1 1.17440754 -0.66715654 -190.09025383 0.00000615 -0.00002566 0.17D-06 0.17D-07 4.76
6 1 1 1.17441525 -0.66715890 -190.09025619 -0.00000236 0.00000327 0.17D-07 0.16D-08 5.78
7 1 1 1.17441521 -0.66715891 -190.09025621 -0.00000002 -0.00000105 0.19D-08 0.15D-09 6.79
Energies without level shift correction:
7 1 1 1.17441521 -0.61483435 -190.03793165
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00649048 0.00442996
Space S -0.13305618 0.05971156
Space P -0.47528769 0.11027370
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 6.6%
S 18.1% 10.6%
P 0.1% 57.0% 1.5%
Initialization: 1.9%
Other: 4.1%
Total CPU: 6.8 seconds
=====================================
gnormi= 1.00442996 gnorms= 0.05971156 gnormp= 0.11027370 gnorm= 1.17441521
ecorri= -0.00649048 ecorrs= -0.13305618 ecorrp= -0.47528769 ecorr= -0.66715891
Reference coefficients greater than 0.0500000
=============================================
22222220/22\00 0.8558585
2222222/022\00 0.4438026
22222/20222\00 0.1344734
22222200/22\02 -0.1185855
222222/0022\02 -0.1052603
22222/\0/22\02 0.0875036
22222/2/\22\00 0.0689148
22222/20022\02 -0.0607480
2222220/022\02 -0.0543826
RESULTS FOR STATE 1.4
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00442996 -0.00649048 0.65307352
Singles 0.05971156 -0.13305637 -0.28875966
Pairs 0.11027370 -0.47528777 -1.03147277
Total 1.17441521 -0.61483462 -0.66715891
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.42309730
Nuclear energy 95.53596772
Kinetic energy 190.20753701
One electron energy -445.92792512
Two electron energy 160.30170119
Virial quotient -0.99938341
Correlation energy -0.66715891
!RSPT2 STATE 1.4 Energy -190.090256210440
Properties without orbital relaxation:
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.78284226
Dipole moment /Debye 0.00000000 0.00000000 -1.98965624
!RSPT expec <1.4|H|1.4> -189.988921234379
Correlation energy -0.66451263
!RSPT3 STATE 1.4 Energy -190.087609925877
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 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 8 17.38 500 610 700 1000 520 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 70.86 29.83 32.06 2.28 6.55 0.01
REAL TIME * 73.32 SEC
DISK USED * 1.55 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: 4 Singlet
Number of electrons: 28
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 104 conf 128 CSFs
N elec internal: 12684 conf 31416 CSFs
N-1 el internal: 11053 conf 41860 CSFs
N-2 el internal: 4556 conf 24317 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 32 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 8
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -189.37044445
1 -189.42309730
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.74D-05
Number of N-2 electron functions: 196
Number of N-1 electron functions: 41860
Number of internal configurations: 7956
Number of singly external configurations: 2010548
Number of doubly external configurations: 1112300
Total number of contracted configurations: 3130804
Total number of uncontracted configurations: 146957619
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.70D-01 FXMAX= 0.37D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64299366
Zeroth-order valence energy: -17.03601989
Zeroth-order total energy: -125.14304583
First-order energy: -64.22739863
Diagonal Coupling coefficients finished. Storage: 2995877 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 398865 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 1.05857437 -0.01757231 -189.38801676 -0.01757231 -0.57153834 0.59D-01 0.96D-01 1.35
2 1 2 1.16121004 -0.63651333 -190.00695778 -0.61894102 -0.00125228 0.39D-03 0.11D-03 2.43
3 1 2 1.16504926 -0.63871290 -190.00915735 -0.00219957 -0.00065885 0.73D-05 0.85D-06 3.50
4 1 2 1.16525543 -0.63878796 -190.00923241 -0.00007506 -0.00002077 0.46D-06 0.19D-07 4.57
5 1 2 1.16527866 -0.63879533 -190.00923978 -0.00000737 -0.00001046 0.17D-07 0.16D-08 5.64
6 1 2 1.16528113 -0.63879608 -190.00924054 -0.00000075 -0.00000041 0.22D-08 0.43D-10 6.82
7 1 2 1.16528198 -0.63879634 -190.00924079 -0.00000025 -0.00000033 0.88D-10 0.83D-11 8.05
Energies without level shift correction:
7 1 2 1.16528198 -0.58921175 -189.95965620
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.01000685 0.00647112
Space S -0.14484080 0.05975983
Space P -0.43436410 0.09905102
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 13.3%
S 16.5% 9.7%
P 0.2% 52.8% 2.0%
Initialization: 1.7%
Other: 3.7%
Total CPU: 8.0 seconds
=====================================
gnormi= 1.00647112 gnorms= 0.05975983 gnormp= 0.09905102 gnorm= 1.16528198
ecorri= -0.01000685 ecorrs= -0.14484080 ecorrp= -0.43436410 ecorr= -0.63879634
Reference coefficients greater than 0.0500000
=============================================
2222222/022\00 0.8700155
22222220/22\00 -0.4401148
2222220/022\02 -0.0961350
222222//\22\00 -0.0928225
22222/\/022\02 0.0744571
2222220/222\00 -0.0622997
222222/0022\02 0.0612728
2222202/222\00 -0.0596864
22222200/22\02 0.0590700
RESULTS FOR STATE 2.4
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00647112 -0.01000685 0.61709836
Singles 0.05975983 -0.14484077 -0.31405947
Pairs 0.09905102 -0.43436408 -0.94183523
Total 1.16528198 -0.58921170 -0.63879634
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.37044445
Nuclear energy 95.53596772
Kinetic energy 189.39302613
One electron energy -442.01875154
Two electron energy 156.47354304
Virial quotient -1.00325363
Correlation energy -0.63879634
!RSPT2 STATE 2.4 Energy -190.009240790825
Properties without orbital relaxation:
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.62561325
Dipole moment /Debye 0.00000000 0.00000000 -1.59004612
!RSPT expec <2.4|H|2.4> -189.922162670421
Correlation energy -0.64290732
!RSPT3 STATE 2.4 Energy -190.013351776766
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 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 8 17.38 500 610 700 1000 520 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 107.55 36.70 29.83 32.06 2.28 6.55 0.01
REAL TIME * 110.72 SEC
DISK USED * 1.55 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: 4 Singlet
Number of electrons: 28
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 104 conf 128 CSFs
N elec internal: 12684 conf 31416 CSFs
N-1 el internal: 11053 conf 41860 CSFs
N-2 el internal: 4556 conf 24317 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 32 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 8
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -189.35034070
2 -189.37044445
1 -189.42309730
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.49D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 41860
Number of internal configurations: 7956
Number of singly external configurations: 2010548
Number of doubly external configurations: 1112300
Total number of contracted configurations: 3130804
Total number of uncontracted configurations: 146957619
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.96D-01 FXMAX= 0.32D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64299366
Zeroth-order valence energy: -17.48877512
Zeroth-order total energy: -125.59580106
First-order energy: -63.75453965
Diagonal Coupling coefficients finished. Storage: 2995877 words, CPU-Time: 0.06 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 398865 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 1.04797936 -0.01439381 -189.36473451 -0.01439381 -0.55599267 0.48D-01 0.98D-01 2.00
2 1 3 1.14995393 -0.61638846 -189.96672916 -0.60199465 -0.00227619 0.18D-03 0.15D-03 3.23
3 1 3 1.15490886 -0.61872116 -189.96906187 -0.00233271 -0.00043741 0.35D-05 0.74D-06 4.44
4 1 3 1.15517061 -0.61880718 -189.96914789 -0.00008602 -0.00002774 0.95D-07 0.23D-07 5.68
5 1 3 1.15519089 -0.61881344 -189.96915414 -0.00000626 -0.00000554 0.51D-08 0.60D-09 6.90
6 1 3 1.15519295 -0.61881406 -189.96915476 -0.00000062 -0.00000054 0.25D-09 0.45D-10 8.11
7 1 3 1.15519340 -0.61881419 -189.96915490 -0.00000013 -0.00000013 0.16D-10 0.19D-11 9.33
Energies without level shift correction:
7 1 3 1.15519340 -0.57225617 -189.92259688
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00595412 0.00285210
Space S -0.12073164 0.04997552
Space P -0.44557041 0.10236578
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 18.2%
S 15.8% 9.2%
P 0.2% 49.5% 2.0%
Initialization: 1.6%
Other: 3.4%
Total CPU: 9.3 seconds
=====================================
gnormi= 1.00285210 gnorms= 0.04997552 gnormp= 0.10236578 gnorm= 1.15519340
ecorri= -0.00595412 ecorrs= -0.12073164 ecorrp= -0.44557041 ecorr= -0.61881419
Reference coefficients greater than 0.0500000
=============================================
222222/00222\0 0.8918570
22222/200222\0 -0.3734088
22222//0\222\0 -0.1584127
22222/\0/222\0 0.1174570
222220/02222\0 -0.0892296
22222/000222\2 0.0762745
22222//\0222\0 -0.0584378
22222020/222\0 0.0508114
RESULTS FOR STATE 3.4
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00285210 -0.00595412 0.60593708
Singles 0.04997552 -0.12073162 -0.26110840
Pairs 0.10236578 -0.44557040 -0.96364287
Total 1.15519340 -0.57225614 -0.61881419
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.35034070
Nuclear energy 95.53596772
Kinetic energy 189.55620532
One electron energy -441.39210573
Two electron energy 155.88698312
Virial quotient -1.00217851
Correlation energy -0.61881419
!RSPT2 STATE 3.4 Energy -189.969154895497
Properties without orbital relaxation:
!RSPT2 STATE 3.4 Dipole moment 0.00000000 0.00000000 0.85942841
Dipole moment /Debye 0.00000000 0.00000000 2.18430605
!RSPT expec <3.4|H|3.4> -189.896730165417
Correlation energy -0.63118551
!RSPT3 STATE 3.4 Energy -189.981526218118
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 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 8 17.38 500 610 700 1000 520 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 145.51 37.94 36.70 29.83 32.06 2.28 6.55 0.01
REAL TIME * 149.39 SEC
DISK USED * 1.55 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: 127 conf 152 CSFs
N elec internal: 13104 conf 32046 CSFs
N-1 el internal: 11977 conf 43708 CSFs
N-2 el internal: 5299 conf 24864 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 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 32 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 5
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.63028186
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: 43708
Number of internal configurations: 8298
Number of singly external configurations: 2109920
Number of doubly external configurations: 1112300
Total number of contracted configurations: 3230518
Total number of uncontracted configurations: 150448514
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.78D-01 FXMAX= 0.37D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64299366
Zeroth-order valence energy: -9.24299413
Zeroth-order total energy: -117.35002007
First-order energy: -72.28026179
Diagonal Coupling coefficients finished. Storage: 3421105 words, CPU-Time: 0.07 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 681078 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 1.05005499 -0.01501650 -189.64529836 -0.01501650 -0.61701754 0.50D-01 0.12D+00 0.97
2 1 1 1.16112899 -0.64813138 -190.27841324 -0.63311488 0.00518720 0.60D-03 0.43D-03 2.26
3 1 1 1.15435893 -0.64830467 -190.27858653 -0.00017329 -0.00139921 0.18D-04 0.58D-05 3.55
4 1 1 1.15478515 -0.64847331 -190.27875518 -0.00016864 0.00016356 0.61D-06 0.18D-06 4.85
5 1 1 1.15475547 -0.64846564 -190.27874750 0.00000767 -0.00003191 0.26D-07 0.61D-08 6.15
6 1 1 1.15475959 -0.64846692 -190.27874878 -0.00000128 0.00000521 0.12D-08 0.25D-09 7.44
7 1 1 1.15475921 -0.64846680 -190.27874867 0.00000011 -0.00000104 0.57D-10 0.11D-10 8.75
8 1 1 1.15475928 -0.64846683 -190.27874869 -0.00000002 0.00000020 0.29D-11 0.53D-12 10.05
Energies without level shift correction:
8 1 1 1.15475928 -0.60203904 -190.23232090
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00383138 0.00177042
Space S -0.12045889 0.04540563
Space P -0.47774878 0.10758323
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 6.3%
S 18.1% 10.9%
P 0.3% 57.0% 1.6%
Initialization: 1.7%
Other: 4.1%
Total CPU: 10.1 seconds
=====================================
gnormi= 1.00177042 gnorms= 0.04540563 gnormp= 0.10758323 gnorm= 1.15475928
ecorri= -0.00383138 ecorrs= -0.12045889 ecorrp= -0.47774878 ecorr= -0.64846683
Reference coefficients greater than 0.0500000
=============================================
22222220022200 0.9296430
222222/0\22200 -0.2434014
22222200022202 -0.1553415
22222/20\22200 0.1310130
22222020222200 -0.0975842
22222/\0022202 0.0859589
222222/\022200 -0.0666022
22222/\0222200 -0.0647378
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
58 1.4 1.4 15.3 15.3 1 1 1 0.06646467
58 1.4 1.4 12.3 12.3 1 1 1 0.06343203
58 1.4 1.4 12.3 15.3 1 1 1 -0.05492493
29 2.2 2.2 15.3 15.3 1 1 1 0.05071952
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 0.00177042 -0.00383138 0.64021309
Singles 0.04540563 -0.12045885 -0.25949673
Pairs 0.10758323 -0.47774876 -1.02918318
Total 1.15475928 -0.60203899 -0.64846683
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.63028186
Nuclear energy 95.53596772
Kinetic energy 190.00550130
One electron energy -446.51223106
Two electron energy 160.69751465
Virial quotient -1.00143810
Correlation energy -0.64846683
!RSPT2 STATE 1.1 Energy -190.278748687741
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.59489596
Dipole moment /Debye 0.00000000 0.00000000 -4.05355568
!RSPT expec <1.1|H|1.1> -190.204458145389
Correlation energy -0.66303536
!RSPT3 STATE 1.1 Energy -190.293317223628
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 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 8 17.38 500 610 700 1000 520 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 185.49 39.99 37.94 36.70 29.83 32.06 2.28 6.55 0.01
REAL TIME * 190.16 SEC
DISK USED * 1.55 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: 4 Singlet
Number of electrons: 28
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 104 conf 128 CSFs
N elec internal: 12684 conf 31416 CSFs
N-1 el internal: 11053 conf 41860 CSFs
N-2 el internal: 4556 conf 24317 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 32 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 8
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.42309730
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.84D-05
Number of N-2 electron functions: 196
Number of N-1 electron functions: 41860
Number of internal configurations: 7956
Number of singly external configurations: 2010548
Number of doubly external configurations: 1112300
Total number of contracted configurations: 3130804
Total number of uncontracted configurations: 146957619
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.63D-01 FXMAX= 0.28D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64299366
Zeroth-order valence energy: -9.17166371
Zeroth-order total energy: -117.27868965
First-order energy: -72.14440765
Diagonal Coupling coefficients finished. Storage: 2995877 words, CPU-Time: 0.07 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 398865 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 1.05118877 -0.01535663 -189.43845393 -0.01535663 -0.60850140 0.51D-01 0.11D+00 0.93
2 1 1 1.16600267 -0.64935595 -190.07245325 -0.63399932 0.00202231 0.41D-03 0.34D-03 2.16
3 1 1 1.15971778 -0.64904414 -190.07214144 0.00031181 -0.00083006 0.76D-05 0.32D-05 3.38
4 1 1 1.16019283 -0.64920521 -190.07230251 -0.00016107 0.00004896 0.17D-06 0.67D-07 4.62
5 1 1 1.16016209 -0.64919635 -190.07229364 0.00000887 -0.00001156 0.48D-08 0.13D-08 5.84
6 1 1 1.16016733 -0.64919793 -190.07229522 -0.00000158 0.00000101 0.15D-09 0.43D-10 7.07
7 1 1 1.16016690 -0.64919780 -190.07229509 0.00000013 -0.00000023 0.55D-11 0.11D-11 8.28
8 1 1 1.16016700 -0.64919783 -190.07229512 -0.00000003 0.00000002 0.20D-12 0.48D-13 9.51
Energies without level shift correction:
8 1 1 1.16016700 -0.60114773 -190.02424502
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00580737 0.00341946
Space S -0.12432976 0.04933928
Space P -0.47101060 0.10740826
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 6.6%
S 18.1% 10.8%
P 0.1% 56.7% 2.0%
Initialization: 1.7%
Other: 4.0%
Total CPU: 9.5 seconds
=====================================
gnormi= 1.00341946 gnorms= 0.04933928 gnormp= 0.10740826 gnorm= 1.16016700
ecorri= -0.00580737 ecorrs= -0.12432976 ecorrp= -0.47101060 ecorr= -0.64919783
Reference coefficients greater than 0.0500000
=============================================
22222220/22\00 0.8558585
2222222/022\00 0.4438026
22222/20222\00 0.1344734
22222200/22\02 -0.1185855
222222/0022\02 -0.1052603
22222/\0/22\02 0.0875036
22222/2/\22\00 0.0689148
22222/20022\02 -0.0607480
2222220/022\02 -0.0543826
RESULTS FOR STATE 1.4
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00341946 -0.00580737 0.63665470
Singles 0.04933928 -0.12432975 -0.26853502
Pairs 0.10740826 -0.47101060 -1.01731751
Total 1.16016700 -0.60114772 -0.64919783
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.42309730
Nuclear energy 95.53596772
Kinetic energy 190.24971732
One electron energy -446.05067306
Two electron energy 160.44241022
Virial quotient -0.99906742
Correlation energy -0.64919783
!RSPT2 STATE 1.4 Energy -190.072295123855
Properties without orbital relaxation:
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.80448506
Dipole moment /Debye 0.00000000 0.00000000 -2.04466313
!RSPT expec <1.4|H|1.4> -189.993671355957
Correlation energy -0.66196118
!RSPT3 STATE 1.4 Energy -190.085058480301
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 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 8 17.38 500 610 700 1000 520 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 223.66 38.17 39.99 37.94 36.70 29.83 32.06 2.28 6.55 0.01
REAL TIME * 229.14 SEC
DISK USED * 1.55 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: 4 Singlet
Number of electrons: 28
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 104 conf 128 CSFs
N elec internal: 12684 conf 31416 CSFs
N-1 el internal: 11053 conf 41860 CSFs
N-2 el internal: 4556 conf 24317 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 32 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 8
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -189.37044445
1 -189.42309730
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.74D-05
Number of N-2 electron functions: 196
Number of N-1 electron functions: 41860
Number of internal configurations: 7956
Number of singly external configurations: 2010548
Number of doubly external configurations: 1112300
Total number of contracted configurations: 3130804
Total number of uncontracted configurations: 146957619
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.70D-01 FXMAX= 0.37D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64299366
Zeroth-order valence energy: -12.36370955
Zeroth-order total energy: -120.47073549
First-order energy: -68.89970896
Diagonal Coupling coefficients finished. Storage: 2995877 words, CPU-Time: 0.06 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 398865 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 1.05129109 -0.01538733 -189.38583178 -0.01538733 -0.56242073 0.51D-01 0.94D-01 1.76
2 1 2 1.15142588 -0.62390394 -189.99434839 -0.60851661 -0.00144365 0.24D-03 0.10D-03 3.01
3 1 2 1.15498834 -0.62587335 -189.99631781 -0.00196942 -0.00053961 0.32D-05 0.51D-06 4.25
4 1 2 1.15517547 -0.62593777 -189.99638222 -0.00006442 -0.00002326 0.65D-07 0.85D-08 5.48
5 1 2 1.15518870 -0.62594189 -189.99638635 -0.00000412 -0.00000624 0.16D-08 0.18D-09 6.70
6 1 2 1.15519020 -0.62594234 -189.99638679 -0.00000045 -0.00000042 0.47D-10 0.47D-11 7.93
7 1 2 1.15519043 -0.62594241 -189.99638686 -0.00000007 -0.00000011 0.14D-11 0.16D-12 9.16
Energies without level shift correction:
7 1 2 1.15519043 -0.57938528 -189.94982973
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00919012 0.00528925
Space S -0.13832941 0.05268598
Space P -0.43186574 0.09721521
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 15.9%
S 16.4% 9.6%
P 0.2% 51.0% 1.6%
Initialization: 1.6%
Other: 3.6%
Total CPU: 9.2 seconds
=====================================
gnormi= 1.00528925 gnorms= 0.05268598 gnormp= 0.09721521 gnorm= 1.15519043
ecorri= -0.00919012 ecorrs= -0.13832941 ecorrp= -0.43186574 ecorr= -0.62594241
Reference coefficients greater than 0.0500000
=============================================
2222222/022\00 0.8700155
22222220/22\00 -0.4401148
2222220/022\02 -0.0961350
222222//\22\00 -0.0928225
22222/\/022\02 0.0744571
2222220/222\00 -0.0622997
222222/0022\02 0.0612728
2222202/222\00 -0.0596864
22222200/22\02 0.0590700
RESULTS FOR STATE 2.4
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00528925 -0.00919012 0.60608517
Singles 0.05268598 -0.13832940 -0.29889002
Pairs 0.09721521 -0.43186573 -0.93313755
Total 1.15519043 -0.57938525 -0.62594241
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.37044445
Nuclear energy 95.53596772
Kinetic energy 189.33701735
One electron energy -441.94426609
Two electron energy 156.41191151
Virial quotient -1.00348252
Correlation energy -0.62594241
!RSPT2 STATE 2.4 Energy -189.996386860080
Properties without orbital relaxation:
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.60186270
Dipole moment /Debye 0.00000000 0.00000000 -1.52968219
!RSPT expec <2.4|H|2.4> -189.925416305584
Correlation energy -0.64109818
!RSPT3 STATE 2.4 Energy -190.011542637853
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 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 8 17.38 500 610 700 1000 520 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 261.53 37.87 38.17 39.99 37.94 36.70 29.83 32.06 2.28 6.55 0.01
REAL TIME * 267.74 SEC
DISK USED * 1.55 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: 4 Singlet
Number of electrons: 28
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 104 conf 128 CSFs
N elec internal: 12684 conf 31416 CSFs
N-1 el internal: 11053 conf 41860 CSFs
N-2 el internal: 4556 conf 24317 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 32 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 8
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -189.35034070
2 -189.37044445
1 -189.42309730
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.49D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 41860
Number of internal configurations: 7956
Number of singly external configurations: 2010548
Number of doubly external configurations: 1112300
Total number of contracted configurations: 3130804
Total number of uncontracted configurations: 146957619
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.96D-01 FXMAX= 0.32D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64299366
Zeroth-order valence energy: -12.80549563
Zeroth-order total energy: -120.91252157
First-order energy: -68.43781914
Diagonal Coupling coefficients finished. Storage: 2995877 words, CPU-Time: 0.06 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 398865 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 1.04170724 -0.01251217 -189.36285288 -0.01251217 -0.54794779 0.42D-01 0.96D-01 2.03
2 1 3 1.14181656 -0.60558074 -189.95592144 -0.59306857 -0.00211688 0.13D-03 0.13D-03 3.27
3 1 3 1.14657437 -0.60776057 -189.95810127 -0.00217983 -0.00035801 0.16D-05 0.54D-06 4.53
4 1 3 1.14681380 -0.60783747 -189.95817818 -0.00007691 -0.00002260 0.24D-07 0.80D-08 5.76
5 1 3 1.14682793 -0.60784179 -189.95818249 -0.00000431 -0.00000353 0.63D-09 0.13D-09 6.97
6 1 3 1.14682912 -0.60784214 -189.95818284 -0.00000035 -0.00000033 0.17D-10 0.43D-11 8.21
7 1 3 1.14682926 -0.60784218 -189.95818289 -0.00000004 -0.00000005 0.60D-12 0.12D-12 9.43
Energies without level shift correction:
7 1 3 1.14682926 -0.56379340 -189.91413411
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00571741 0.00258666
Space S -0.11460726 0.04339893
Space P -0.44346873 0.10084367
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 18.2%
S 15.5% 9.2%
P 0.2% 49.8% 1.6%
Initialization: 1.6%
Other: 3.8%
Total CPU: 9.4 seconds
=====================================
gnormi= 1.00258666 gnorms= 0.04339893 gnormp= 0.10084367 gnorm= 1.14682926
ecorri= -0.00571741 ecorrs= -0.11460726 ecorrp= -0.44346873 ecorr= -0.60784218
Reference coefficients greater than 0.0500000
=============================================
222222/00222\0 0.8918570
22222/200222\0 -0.3734088
22222//0\222\0 -0.1584127
22222/\0/222\0 0.1174570
222220/02222\0 -0.0892296
22222/000222\2 0.0762745
22222//\0222\0 -0.0584378
22222020/222\0 0.0508114
RESULTS FOR STATE 3.4
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00258666 -0.00571740 0.59551396
Singles 0.04339893 -0.11460726 -0.24712289
Pairs 0.10084367 -0.44346872 -0.95623325
Total 1.14682926 -0.56379339 -0.60784218
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.35034070
Nuclear energy 95.53596772
Kinetic energy 189.50417554
One electron energy -441.31612777
Two electron energy 155.82197716
Virial quotient -1.00239576
Correlation energy -0.60784218
!RSPT2 STATE 3.4 Energy -189.958182885273
Properties without orbital relaxation:
!RSPT2 STATE 3.4 Dipole moment 0.00000000 0.00000000 0.84846727
Dipole moment /Debye 0.00000000 0.00000000 2.15644744
!RSPT expec <3.4|H|3.4> -189.898800542896
Correlation energy -0.62898980
!RSPT3 STATE 3.4 Energy -189.979330501181
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 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 8 17.38 500 610 700 1000 520 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT
CPU TIMES * 299.70 38.17 37.87 38.17 39.99 37.94 36.70 29.83 32.06 2.28 6.55
REAL TIME * 306.66 SEC
DISK USED * 1.55 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -189.979330501181
RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
-189.97933050 -190.01154264 -190.08505848 -190.29331722 -189.98152622 -190.01335178 -190.08760993 -190.29477914
**********************************************************************************************************************************
Molpro calculation terminated
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