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05156bd1d2
CASPT3/Data/archive/triazine_cas9pt3_avtz_S0min_sa5_Es.out
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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Working directory : /state/partition3/1196699/molpro.cLSPpKZmVH/
Global scratch directory : /state/partition3/1196699/molpro.cLSPpKZmVH/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition3/1196699/molpro.cLSPpKZmVH/
id : irsamc
Nodes nprocs
compute-14-5.local 1
GA implementation: MPI file
GA implementation (serial work in mppx): MPI file
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
Variables initialized (1009), CPU time= 0.00 sec
***,triazine, CASPT3(12,9)/aug-cc-pVTZ 1A1',1A1''(n,pi*),1A2''(n,pi*),1E''(n,pi*) ca
memory,2000,m
file,2,triaz_sa5cas9_avtz_es.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
9
CC3/aug-cc-pVTZ S0 optimised geometry
C 0.00000000 -2.11414732 -1.22060353
C 0.00000000 0.00000000 2.44120705
C 0.00000000 2.11414732 -1.22060353
N 0.00000000 -2.24624733 1.29687150
N 0.00000000 2.24624733 1.29687150
N 0.00000000 0.00000000 -2.59374300
H 0.00000000 3.88296710 -2.24183210
H 0.00000000 -3.88296710 -2.24183210
H 0.00000000 0.00000000 4.48366420}
BASIS=AVTZ
INT
{MULTI
occ,11,4,7,2
closed,9,0,6,0
wf,42,1,0
wf,42,2,0
state,2
wf,42,4,0
state,2
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,42,1,0}
{RS3,shift=0.3
wf,42,2,0}
{RS3,shift=0.3
wf,42,2,0
state,1,2}
{RS3,shift=0.3
wf,42,4,0}
{RS3,shift=0.3
wf,42,4,0
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,42,1,0}
{RS3,shift=0.3,ipea=0.25
wf,42,2,0}
{RS3,shift=0.3,ipea=0.25
wf,42,2,0
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,42,4,0}
{RS3,shift=0.3,ipea=0.25
wf,42,4,0
state,1,2}
Commands initialized (810), CPU time= 0.01 sec, 661 directives.
Default parameters read. Elapsed time= 0.10 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2021.2 linked Jun 2 2021 16:00:59
**********************************************************************************************************************************
LABEL * triazine, CASPT3(12,9)/aug-cc-pVTZ 1A1',1A1''(n,pi*),1A2''(n,pi*),1E''
64 bit serial version DATE: 27-Jan-22 TIME: 14:09:38
**********************************************************************************************************************************
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 triaz_sa5cas9_avtz_es.wfu assigned. Implementation=df Size= 20.24 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 = 42.00000000
_PROGRAM = MULTI
_DMX(2:5) = 0.00000000 0.00000000 0.00000000 0.00000000
_DMY(2:5) = 0.00000000 0.00000000 0.00000000 0.00000000
_DMZ(1:5) = 0.00000003 0.00000059 -0.03402602 0.03402623 -0.00000013
_DMX_SCF = 0.00000000
_DMY_SCF = 0.00000000
_DMZ_SCF = -0.00000000
_HOMO = 1.40000000
_EHOMO = -0.43544141
_LUMO = 2.40000000
_ELUMO = 0.09798034
_ENERGY(1:5) = -278.86337107 -278.67506533 -278.66071831 -278.66071831 -278.64724761
_ENERGY_METHOD = MULTI
_ENERGY_BASIS = aug-cc-pVTZ
_ENUC = 212.10772655
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2141.20000000
_STATUS = 1.00000000
_VERSION = 0.20190010D+07
_DATE = 02-Dec-19
_LASTORB = MCSCF
_MACHINE = 64 bit serial version
_OUTPUT = /home/boggio/TRIAZINE/molpro.xml
_PGROUP = C2v
_TIME = 10:04:00
_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
_DMX_CC(1:5) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMY_CC(1:5) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMZ_CC(1:5) = 0.00000002 0.00000002 0.00000002 0.00000002 0.00000002
_DMX_NUC(1:5) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
_DMY_NUC(1:5) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
_DMZ_NUC(1:5) = -0.00000006 -0.00000006 -0.00000006 -0.00000006 -0.00000006
_TRDMX(1:10) = -0.50624454 0.00000017 -0.00000000 -0.00000000 -0.00000000 -0.00000000
-0.00000000 -0.00000000 -0.00000000 -0.00000000
_TRDMY(1:10) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.75504124 -0.03402520
-0.00000000 0.00000052 0.38700846 -0.00000000
_TRDMZ(1:10) = -0.00000000 -0.00000000 0.75504103 -0.00000000 -0.00000000 -0.00000000
-0.00000000 -0.00000000 -0.00000000 0.38700833
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.14 0.01
REAL TIME * 0.19 SEC
DISK USED * 31.73 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 N S aug-cc-pVTZ selected for orbital group 2
Library entry N P aug-cc-pVTZ selected for orbital group 2
Library entry N D aug-cc-pVTZ selected for orbital group 2
Library entry N 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 -2.114147320 -1.220603530
2 C 6.00 0.000000000 2.114147320 -1.220603530
3 C 6.00 0.000000000 0.000000000 2.441207050
4 N 7.00 0.000000000 -2.246247330 1.296871500
5 N 7.00 0.000000000 2.246247330 1.296871500
6 N 7.00 0.000000000 0.000000000 -2.593743000
7 H 1.00 0.000000000 3.882967100 -2.241832100
8 H 1.00 0.000000000 -3.882967100 -2.241832100
9 H 1.00 0.000000000 0.000000000 4.483664200
Bond lengths in Bohr (Angstrom)
1-4 2.520938504 1-6 2.520938495 1-8 2.042457149 2-5 2.520938504 2-6 2.520938495
( 1.334023206) ( 1.334023202) ( 1.080821778) ( 1.334023206) ( 1.334023202)
2-7 2.042457149 3-4 2.520938500 3-5 2.520938500 3-9 2.042457150
( 1.080821778) ( 1.334023204) ( 1.334023204) ( 1.080821778)
Bond angles
1-4-3 113.99252215 1-6-2 113.99252237 2-5-3 113.99252215 4-1-6 126.00747776
4-1-8 116.99626091 4-3-5 126.00747781 4-3-9 116.99626109 5-2-6 126.00747776
5-2-7 116.99626091 5-3-9 116.99626109 6-1-8 116.99626133 6-2-7 116.99626133
NUCLEAR CHARGE: 42
NUMBER OF PRIMITIVE AOS: 483
NUMBER OF SYMMETRY AOS: 423
NUMBER OF CONTRACTIONS: 345 ( 125A1 + 66B1 + 103B2 + 51A2 )
NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 27 ( 12A1 + 4B1 + 9B2 + 2A2 )
NUCLEAR REPULSION ENERGY 212.10772655
Eigenvalues of metric
1 0.188E-04 0.314E-04 0.422E-04 0.502E-04 0.112E-03 0.152E-03 0.254E-03 0.346E-03
2 0.139E-02 0.207E-02 0.300E-02 0.321E-02 0.551E-02 0.648E-02 0.996E-02 0.127E-01
3 0.188E-04 0.314E-04 0.422E-04 0.431E-04 0.152E-03 0.228E-03 0.254E-03 0.346E-03
4 0.139E-02 0.300E-02 0.321E-02 0.412E-02 0.648E-02 0.122E-01 0.127E-01 0.139E-01
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
2545.156 MB (compressed) written to integral file ( 59.7%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 454419712. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999465 RECORD LENGTH: 524288
Memory used in sort: 32.56 MW
SORT1 READ 532910591. AND WROTE 446884097. INTEGRALS IN 1284 RECORDS. CPU TIME: 8.91 SEC, REAL TIME: 12.37 SEC
SORT2 READ 446884097. AND WROTE 454419712. INTEGRALS IN 9709 RECORDS. CPU TIME: 6.26 SEC, REAL TIME: 8.29 SEC
FILE SIZES: FILE 1: 2577.9 MBYTE, FILE 4: 5385.5 MBYTE, TOTAL: 7963.4 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 2190.55 500 700 610 900 950 970 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 9 20.24 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 40.27 40.13 0.01
REAL TIME * 48.44 SEC
DISK USED * 7.44 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: 15 ( 9 0 6 0 )
Number of active orbitals: 9 ( 2 4 1 2 )
Number of external orbitals: 321 ( 114 62 96 49 )
State symmetry 1
Number of active electrons: 12 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 672 (1800 determinants, 7056 intermediate states)
State symmetry 2
Number of active electrons: 12 Spin symmetry=Singlet Space symmetry=2
Number of states: 2
Number of CSFs: 620 (1760 determinants, 7056 intermediate states)
State symmetry 3
Number of active electrons: 12 Spin symmetry=Singlet Space symmetry=4
Number of states: 2
Number of CSFs: 608 (1736 determinants, 7056 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: 0.20000
Weight factors for state symmetry 2: 0.20000 0.20000
Weight factors for state symmetry 3: 0.20000 0.20000
Number of orbital rotations: 2296 ( 24 closed/active, 1602 closed/virtual, 0 active/active, 670 active/virtual )
Total number of variables: 11088
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 11 65 0 -278.70142413 -278.70142413 -0.00000000 0.00004171 0.00000001 0.00000003 0.27E-07 6.23
CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.92E-08)
Final energy: -278.70142413
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 4 1 s -0.57682 6 1 s 0.81544
2.1 2.00000 0.00000 4 1 s 0.81567 6 1 s 0.57699
3.1 2.00000 0.00000 1 1 s -0.57779 3 1 s 0.81713
4.1 2.00000 0.00000 1 1 s 0.81711 3 1 s 0.57777
5.1 2.00000 0.00000 1 2 s 0.46647 3 2 s 0.32984 4 2 s 0.55485 6 2 s 0.39234
6.1 2.00000 0.00000 1 2 s 0.26778 3 2 s -0.37870 4 2 s -0.45140 6 2 s 0.63837
7.1 2.00000 0.00000 1 2 s -0.38595 1 1 pz -0.29231 3 2 s 0.54581 4 1 pz 0.41928
6 2 s 0.27100 9 1 s 0.30021
8.1 2.00000 0.00000 1 2 s -0.32646 1 1 py 0.43041 3 1 pz -0.35143 7 1 s -0.62977
7 3 s 0.30727 9 1 s -0.44532
9.1 2.00000 0.00000 1 1 pz 0.36949 1 1 py 0.25022 3 1 pz 0.56772 4 1 pz -0.31901
4 1 py -0.29677 7 1 s -0.41822 7 3 s 0.26165 9 1 s 0.59145
9 3 s -0.37003
10.1 1.00000 0.00000 1 2 s 0.27342 4 2 s -0.47776 4 1 pz -0.27227 4 1 py 0.47159
6 2 s -0.33783 6 1 pz 0.38505
11.1 1.00000 0.00000 1 1 pz 0.29187 4 1 pz -0.44510 4 1 py 0.30790 6 1 pz -0.69184
1.2 1.00000 0.00000 1 1 px 0.45107 3 1 px 0.31896 4 1 px 0.49366 6 1 px 0.34907
2.2 1.00000 0.00000 1 1 px 0.29952 3 1 px -0.42359 4 1 px -0.41227 6 1 px 0.58303
3.2 1.00000 0.00000 1 1 px -0.47847 3 1 px 0.67665 4 1 px -0.36554 6 1 px 0.51695
4.2 1.00000 0.00000 1 1 px -0.68848 3 1 px -0.48683 4 1 px 0.80938 6 1 px 0.57232
1.3 2.00000 0.00000 4 1 s 0.99883
2.3 2.00000 0.00000 1 1 s 1.00077
3.3 2.00000 0.00000 1 2 s 0.46381 3 1 py -0.25578 4 2 s 0.78184
4.3 2.00000 0.00000 1 2 s -0.66848 3 1 py -0.30113 4 2 s 0.33190 6 1 py 0.39480
7 1 s 0.36768
5.3 2.00000 0.00000 1 1 py 0.28986 1 1 pz -0.50205 3 1 py -0.40992 4 1 py 0.29551
4 1 pz 0.51184 6 1 py -0.41792
6.3 2.00000 0.00000 1 1 py 0.65841 1 1 pz 0.25022 4 1 pz -0.29677 6 1 py -0.34673
7 1 s 0.72438 7 3 s -0.45319
7.3 1.00000 0.00000 3 1 py -0.28066 4 2 s -0.28183 4 1 py 0.80064 4 1 pz -0.30790
1.4 1.00000 0.00000 1 1 px 0.51879 4 1 px 0.71407
2.4 1.00000 0.00000 1 1 px 0.82873 4 1 px -0.63314
CI Coefficients of symmetry 1
=============================
22 2200 2 20 0.92902282
22 2200 2 02 -0.13855534
22 2020 2 20 -0.13855534
22 2aa0 2 bb 0.09534047
22 2bb0 2 aa 0.09534047
22 2ab0 2 ab -0.08514585
22 2ba0 2 ba -0.08514585
22 2ba0 2 20 0.06818234
22 2ab0 2 20 -0.06818234
22 2200 2 ab 0.06818233
22 2200 2 ba -0.06818233
22 baab 2 20 -0.06316194
22 abba 2 20 -0.06316194
22 a20a 2 bb 0.06316194
22 b20b 2 aa 0.06316194
Energy: -278.86337107
CI Coefficients of symmetry 2
=============================
2b 22a0 2 20 -0.43885545 -0.44328966
2a 22b0 2 20 0.43885545 0.44328966
22 2200 a 2b 0.43885549 -0.44328962
22 2200 b 2a -0.43885549 0.44328962
22 2200 a b2 0.10325458 -0.09489717
22 2200 b a2 -0.10325458 0.09489717
2b 2a20 2 20 0.10325456 0.08962930
2a 2b20 2 20 -0.10325456 -0.08962930
22 2ab0 a 2b -0.09236574 0.03008676
22 2ba0 b 2a -0.09236574 0.03008676
2b 22a0 2 ba 0.09236573 0.03008676
2a 22b0 2 ab 0.09236573 0.03008676
2a 22a0 2 bb -0.08681624 0.00667890
2b 22b0 2 aa -0.08681624 0.00667890
22 2aa0 b 2b 0.08681623 0.01194677
22 2bb0 a 2a 0.08681623 0.01194677
2b 220a 2 20 0.00000002 -0.08356374
2a 220b 2 20 -0.00000002 0.08356374
b2 22a0 2 ba -0.00000000 -0.08226239
a2 22b0 2 ab -0.00000000 -0.08226239
b2 220a 2 20 0.07440876 0.00000001
a2 220b 2 20 -0.07440876 -0.00000001
b2 2a20 2 20 -0.03713966 -0.07138373
a2 2b20 2 20 0.03713966 0.07138373
a2 22a0 2 bb -0.03713965 0.07017698
b2 22b0 2 aa -0.03713965 0.07017698
2b 220b 2 aa 0.00801687 -0.06516855
2a 220a 2 bb 0.00801687 -0.06516855
b2 22a0 2 20 0.00000004 0.06187792
a2 22b0 2 20 -0.00000004 -0.06187792
22 2020 a 2b -0.05956635 0.05296139
22 2020 b 2a 0.05956635 -0.05296139
2b 22a0 2 02 0.05956635 0.04793528
2a 22b0 2 02 -0.05956635 -0.04793528
2b 220a 2 ab 0.02417538 0.05319627
2a 220b 2 ba 0.02417538 0.05319627
Energy: -278.67506533 -278.66071831
CI Coefficients of symmetry 4
=============================
22 22b0 a 20 0.44328962 -0.45169428
22 22a0 b 20 -0.44328962 0.45169428
2a 2200 2 2b -0.44328966 -0.45169425
2b 2200 2 2a 0.44328966 0.45169425
22 220b a 20 -0.08356377 0.00000001
22 220a b 20 0.08356377 -0.00000001
a2 2ab0 2 2b 0.08226239 0.00000000
b2 2ba0 2 2a 0.08226239 0.00000000
2a 2bb0 2 2a -0.07450235 0.04648791
2b 2aa0 2 2b -0.07450235 0.04648791
a2 2200 2 b2 -0.07138372 -0.05747932
b2 2200 2 a2 0.07138372 0.05747932
a2 2bb0 2 2a -0.07017698 0.05747931
b2 2aa0 2 2b -0.07017698 0.05747931
22 22a0 a bb -0.06923449 -0.04648790
22 22b0 b aa -0.06923449 -0.04648790
22 2bba a 20 -0.06516855 0.05598579
22 2aab b 20 -0.06516855 0.05598579
2a 2220 2 b0 -0.06242835 -0.01607630
2b 2220 2 a0 0.06242835 0.01607630
a2 2200 2 2b -0.06187785 0.00000004
b2 2200 2 2a 0.06187785 -0.00000004
22 b220 a 20 0.04904161 -0.06027621
22 a220 b 20 -0.04904161 0.06027621
22 b200 a 22 -0.02602359 0.06027621
22 a200 b 22 0.02602359 -0.06027621
2a b2b0 2 2a -0.02632525 -0.06027620
2b a2a0 2 2b -0.02632525 -0.06027620
2a b2a0 2 2b 0.04873996 0.06027620
2b a2b0 2 2a 0.04873996 0.06027620
2a 2b0b 2 2a -0.02734268 -0.05774737
2b 2a0a 2 2b -0.02734268 -0.05774737
22 2bab a 20 0.05319627 -0.05774737
22 2aba b 20 0.05319627 -0.05774737
22 220b a ba 0.02239109 -0.05774737
22 220a b ab 0.02239109 -0.05774737
2a 22ab 2 b0 -0.04824468 -0.05774737
2b 22ba 2 a0 -0.04824468 -0.05774737
a2 2220 2 b0 -0.01329213 0.05747932
b2 2220 2 a0 0.01329213 -0.05747932
a2 2ba0 2 2b -0.01208541 -0.05747932
b2 2ab0 2 2a -0.01208541 -0.05747932
22 2b00 a 22 -0.05716048 0.01607631
22 2a00 b 22 0.05716048 -0.01607631
2a 22ba 2 b0 0.00543307 0.05598578
2b 22ab 2 a0 0.00543307 0.05598578
22 220a a bb 0.02727327 0.05598578
22 220b b aa 0.02727327 0.05598578
2a 2b0a 2 2b 0.03246220 0.05598577
2b 2a0b 2 2a 0.03246220 0.05598577
22 22b0 a ab 0.03008676 0.05484630
22 22a0 b ba 0.03008676 0.05484630
2a 2ab0 2 2b 0.03008677 -0.05484629
2b 2ba0 2 2a 0.03008677 -0.05484629
22 22b0 a 02 -0.05268305 0.03961543
22 22a0 b 02 0.05268305 -0.03961543
Energy: -278.66071831 -278.64724761
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -278.863371070647
Nuclear energy 212.10772655
Kinetic energy 278.57464602
One electron energy -797.50240901
Two electron energy 306.53131138
Virial ratio 2.00103644
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.00000000
Dipole moment /Debye 0.00000000 0.00000000 -0.00000001
Results for state 1.2
=====================
!MCSCF STATE 1.2 Energy -278.675065328212
Nuclear energy 212.10772655
Kinetic energy 278.63237841
One electron energy -797.36053830
Two electron energy 306.57774642
Virial ratio 2.00015320
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000006
Dipole moment /Debye 0.00000000 0.00000000 0.00000016
Results for state 2.2
=====================
!MCSCF STATE 2.2 Energy -278.660718314074
Nuclear energy 212.10772655
Kinetic energy 278.63774490
One electron energy -797.38887484
Two electron energy 306.62042998
Virial ratio 2.00008245
!MCSCF STATE 2.2 Dipole moment 0.00000000 0.00000000 -0.03402573
Dipole moment /Debye 0.00000000 0.00000000 -0.08647911
Results for state 1.4
=====================
!MCSCF STATE 1.4 Energy -278.660718314228
Nuclear energy 212.10772655
Kinetic energy 278.63774490
One electron energy -797.38887485
Two electron energy 306.62042998
Virial ratio 2.00008245
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.03402565
Dipole moment /Debye 0.00000000 0.00000000 0.08647890
Results for state 2.4
=====================
!MCSCF STATE 2.4 Energy -278.647247610045
Nuclear energy 212.10772655
Kinetic energy 278.64202276
One electron energy -797.40613412
Two electron energy 306.65115996
Virial ratio 2.00001875
!MCSCF STATE 2.4 Dipole moment 0.00000000 0.00000000 0.00000003
Dipole moment /Debye 0.00000000 0.00000000 0.00000007
State-averaged charge density matrix saved on record 2141.2 (density set 1)
Expectation values: (only non-zero values are shown)
!MCSCF expec <1.2|DMZ|1.2> 0.000000061133 au = 0.000000155374 Debye
!MCSCF expec <2.2|DMZ|2.2> -0.034025728677 au = -0.086479111492 Debye
!MCSCF expec <1.4|DMZ|1.4> 0.034025645343 au = 0.086478899691 Debye
!MCSCF expec <2.4|DMZ|2.4> 0.000000025769 au = 0.000000065494 Debye
Transition values: (only non-zero values with the ground state are shown)
!MCSCF trans <1.1|DMX|1.2> -0.506244539177 au = -1.286660995881 Debye
!MCSCF trans <1.1|DMX|2.2> -0.000000021536 au = -0.000000054737 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -15.60523 4 1 s -0.57668 6 1 s 0.81554
2.1 2.00000 -15.60520 4 1 s 0.81577 6 1 s 0.57684
3.1 2.00000 -11.30720 1 1 s -0.57780 3 1 s 0.81712
4.1 2.00000 -11.30717 1 1 s 0.81710 3 1 s 0.57778
5.1 2.00000 -1.36144 1 2 s 0.46647 3 2 s 0.32984 4 2 s 0.55485 6 2 s 0.39234
6.1 2.00000 -1.21465 1 2 s 0.26778 3 2 s -0.37870 4 2 s -0.45140 6 2 s 0.63837
7.1 2.00000 -0.92559 1 2 s -0.38595 1 1 pz -0.29231 3 2 s 0.54581 4 1 pz 0.41928
6 2 s 0.27100 9 1 s 0.30021
8.1 2.00000 -0.73069 1 2 s -0.32646 1 1 py 0.43041 3 1 pz -0.35143 7 1 s -0.62977
7 3 s 0.30727 9 1 s -0.44532
9.1 2.00000 -0.59500 1 1 pz 0.36949 1 1 py 0.25022 3 1 pz 0.56772 4 1 pz -0.31901
4 1 py -0.29677 7 1 s -0.41822 7 3 s 0.26165 9 1 s 0.59145
9 3 s -0.37003
10.1 1.95922 -0.56997 1 2 s 0.27342 4 2 s -0.47776 4 1 pz -0.27227 4 1 py 0.47159
6 2 s -0.33783 6 1 pz 0.38505
11.1 1.61875 -0.38770 1 1 pz 0.29187 4 1 pz -0.44510 4 1 py 0.30790 6 1 pz -0.69184
1.2 1.95372 -0.60951 1 1 px 0.44358 3 1 px 0.31366 4 1 px 0.50241 6 1 px 0.35526
2.2 1.89553 -0.44337 1 1 px 0.29082 3 1 px -0.41128 4 1 px -0.41881 6 1 px 0.59229
3.2 0.48675 0.03487 1 1 px -0.48381 3 1 px 0.68421 4 1 px -0.35802 6 1 px 0.50632
4.2 0.08500 0.31981 1 1 px -0.69333 3 1 px -0.49026 4 1 px 0.80397 6 1 px 0.56849
1.3 2.00000 -15.60523 4 1 s 0.99883
2.3 2.00000 -11.30720 1 1 s 1.00077
3.3 2.00000 -1.21465 1 2 s 0.46381 3 1 py -0.25578 4 2 s 0.78184
4.3 2.00000 -0.92559 1 2 s -0.66848 3 1 py -0.30113 4 2 s 0.33190 6 1 py 0.39480
7 1 s 0.36768
5.3 2.00000 -0.74220 1 1 py 0.28986 1 1 pz -0.50205 3 1 py -0.40992 4 1 py 0.29551
4 1 pz 0.51184 6 1 py -0.41792
6.3 2.00000 -0.59500 1 1 py 0.65841 1 1 pz 0.25022 4 1 pz -0.29677 6 1 py -0.34673
7 1 s 0.72438 7 3 s -0.45319
7.3 1.61875 -0.38770 3 1 py -0.28066 4 2 s -0.28183 4 1 py 0.80064 4 1 pz -0.30790
1.4 1.89553 -0.44337 1 1 px 0.50371 4 1 px 0.72540
2.4 0.48675 0.03487 1 1 px 0.83798 4 1 px -0.62012
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
=============================
22 2200 2 20 0.92275101
22 2200 2 02 -0.13511699
22 2020 2 20 -0.13511698
22 2aa0 2 bb 0.09532137
22 2bb0 2 aa 0.09532137
22 2ab0 2 ab -0.08850467
22 2ba0 2 ba -0.08850467
22 2200 2 ab 0.08625122
22 2200 2 ba -0.08625122
22 2ba0 2 20 0.08625122
22 2ab0 2 20 -0.08625122
22 a20a 2 bb 0.06281416
22 b20b 2 aa 0.06281416
22 abba 2 20 -0.06281416
22 baab 2 20 -0.06281416
Energy: -278.86337107
CI Coefficients of symmetry 2
=============================
2b 22a0 2 20 -0.43861480 0.44340517
2a 22b0 2 20 0.43861480 -0.44340517
22 2200 a 2b 0.43861484 0.44340513
22 2200 b 2a -0.43861484 -0.44340513
22 2ab0 a 2b -0.10191994 -0.03936947
22 2ba0 b 2a -0.10191994 -0.03936947
2b 22a0 2 ba 0.10191994 -0.03936948
2a 22b0 2 ab 0.10191994 -0.03936948
22 2200 a b2 0.09502193 0.08676769
22 2200 b a2 -0.09502193 -0.08676769
2b 2a20 2 20 0.09502192 -0.08148164
2a 2b20 2 20 -0.09502192 0.08148164
2a 22a0 2 bb -0.08733691 -0.00633544
2b 22b0 2 aa -0.08733691 -0.00633544
22 2aa0 b 2b 0.08733690 -0.01162151
22 2bb0 a 2a 0.08733690 -0.01162151
b2 22a0 2 ba 0.00000000 0.08396747
a2 22b0 2 ab 0.00000000 0.08396747
2b 220a 2 20 0.00000000 0.08310273
2a 220b 2 20 -0.00000000 -0.08310273
b2 220a 2 20 0.07394148 0.00000000
a2 220b 2 20 -0.07394148 -0.00000000
a2 22a0 2 bb -0.03711106 -0.07039878
b2 22b0 2 aa -0.03711106 -0.07039878
b2 2a20 2 20 -0.03711105 0.07003422
a2 2b20 2 20 0.03711105 -0.07003422
2b 220b 2 aa 0.00820681 0.06512282
2a 220a 2 bb 0.00820681 0.06512282
b2 22a0 2 20 -0.00000000 -0.06133572
a2 22b0 2 20 0.00000000 0.06133572
22 2020 a 2b -0.05792773 -0.05160407
22 2020 b 2a 0.05792773 0.05160407
2b 22a0 2 02 0.05792772 -0.04665854
2a 22b0 2 02 -0.05792772 0.04665854
2b 220a 2 ab 0.02411436 -0.05158873
2a 220b 2 ba 0.02411436 -0.05158873
2b 2baa 2 20 -0.03232117 0.05139908
2a 2abb 2 20 -0.03232117 0.05139908
22 2ba0 a 2b 0.01458304 0.05099099
22 2ab0 b 2a 0.01458304 0.05099099
Energy: -278.67506533 -278.66071831
CI Coefficients of symmetry 4
=============================
22 22b0 a 20 0.44340514 -0.45220969
22 22a0 b 20 -0.44340514 0.45220969
2a 2200 2 2b -0.44340517 -0.45220966
2b 2200 2 2a 0.44340517 0.45220966
a2 2ab0 2 2b 0.08396747 -0.00000000
b2 2ba0 2 2a 0.08396747 -0.00000000
22 220b a 20 -0.08310273 -0.00000001
22 220a b 20 0.08310273 0.00000001
2a 2bb0 2 2a -0.07489105 0.04632082
2b 2aa0 2 2b -0.07489105 0.04632082
a2 2bb0 2 2a -0.07039878 0.05754115
b2 2aa0 2 2b -0.07039878 0.05754115
a2 2200 2 b2 -0.07003422 -0.05754114
b2 2200 2 a2 0.07003422 0.05754114
22 22a0 a bb -0.06960500 -0.04632081
22 22b0 b aa -0.06960500 -0.04632081
22 2bba a 20 -0.06512282 0.05597707
22 2aab b 20 -0.06512282 0.05597707
2a 2220 2 b0 -0.06286762 -0.01664570
2b 2220 2 a0 0.06286762 0.01664570
a2 2200 2 2b -0.06133574 -0.00000001
b2 2200 2 2a 0.06133574 0.00000001
22 b200 a 22 -0.02616920 0.06030352
22 a200 b 22 0.02616920 -0.06030352
22 b220 a 20 0.04902592 -0.06030352
22 a220 b 20 -0.04902592 0.06030352
2a b2b0 2 2a -0.02633970 -0.06030351
2b a2a0 2 2b -0.02633970 -0.06030351
2a b2a0 2 2b 0.04885543 0.06030351
2b a2b0 2 2a 0.04885543 0.06030351
22 2bab a 20 0.05158873 -0.05778705
22 2aba b 20 0.05158873 -0.05778705
22 220b a ba 0.02394388 -0.05778705
22 220a b ab 0.02394388 -0.05778705
2a 2b0b 2 2a -0.02711362 -0.05778704
2b 2a0a 2 2b -0.02711362 -0.05778704
2a 22ab 2 b0 -0.04841900 -0.05778704
2b 22ba 2 a0 -0.04841900 -0.05778704
22 2b00 a 22 -0.05758157 0.01664572
22 2a00 b 22 0.05758157 -0.01664572
a2 2220 2 b0 -0.01320412 0.05754115
b2 2220 2 a0 0.01320412 -0.05754115
a2 2ba0 2 2b -0.01356869 -0.05754115
b2 2ab0 2 2a -0.01356869 -0.05754115
2a 2b0a 2 2b 0.03228183 0.05597706
2b 2a0b 2 2a 0.03228183 0.05597706
22 220a a bb 0.02745519 0.05597706
22 220b b aa 0.02745519 0.05597706
2a 22ba 2 b0 0.00538580 0.05597706
2b 22ab 2 a0 0.00538580 0.05597706
22 22b0 a 02 -0.05286152 0.04051437
22 22a0 b 02 0.05286152 -0.04051437
22 220b a ab -0.05139908 0.00180998
22 220a b ba -0.05139908 0.00180998
Energy: -278.66071831 -278.64724761
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2296.48 500 700 610 900 950 970 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 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 51.07 10.80 40.13 0.01
REAL TIME * 60.18 SEC
DISK USED * 7.44 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: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 426 conf 672 CSFs
N elec internal: 28122 conf 66510 CSFs
N-1 el internal: 55260 conf 245556 CSFs
N-2 el internal: 39753 conf 295686 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
Number of active orbitals: 9 ( 2 4 1 2 )
Number of external orbitals: 321 ( 114 62 96 49 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 3.88 sec, npass= 1 Memory used: 5.58 MW
Number of p-space configurations: 5
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -278.86337107
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.27D-02
Number of N-2 electron functions: 324
Number of N-1 electron functions: 245556
Number of internal configurations: 16822
Number of singly external configurations: 19623142
Number of doubly external configurations: 4222076
Total number of contracted configurations: 23862040
Total number of uncontracted configurations: 4005119812
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.51D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79875118
Zeroth-order valence energy: -22.48309557
Zeroth-order total energy: -146.17412020
First-order energy: -132.68925087
Diagonal Coupling coefficients finished. Storage:13991211 words, CPU-Time: 1.04 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 886191 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 1.07023782 -0.02107135 -278.88444242 -0.02107135 -0.90738718 0.70D-01 0.17D+00 11.50
2 1 1 1.23887358 -0.97987175 -279.84324282 -0.95880040 0.00116238 0.16D-03 0.12D-03 50.59
3 1 1 1.23839057 -0.98042362 -279.84379469 -0.00055187 -0.00054927 0.16D-05 0.23D-06 90.34
4 1 1 1.23845817 -0.98044757 -279.84381864 -0.00002395 0.00000782 0.13D-07 0.42D-08 130.89
5 1 1 1.23845622 -0.98044702 -279.84381809 0.00000055 -0.00000302 0.18D-09 0.25D-10 174.61
6 1 1 1.23845656 -0.98044712 -279.84381819 -0.00000010 0.00000008 0.29D-11 0.50D-12 214.55
Energies without level shift correction:
6 1 1 1.23845656 -0.90891015 -279.77228122
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00440326 0.00197415
Space S -0.17729831 0.06926470
Space P -0.72720857 0.16721772
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.4%
S 5.7% 4.8%
P 0.2% 83.3% 0.4%
Initialization: 3.2%
Other: 1.0%
Total CPU: 214.6 seconds
=====================================
gnormi= 1.00197415 gnorms= 0.06926470 gnormp= 0.16721772 gnorm= 1.23845656
ecorri= -0.00440326 ecorrs= -0.17729831 ecorrp= -0.72720857 ecorr= -0.98044712
Reference coefficients greater than 0.0500000
=============================================
222222222002222220 0.9227510
22222222//022222\\ 0.1651015
222222222002222202 -0.1351172
222222220202222220 -0.1351168
2222222220022222/\ 0.1219778
22222222/\02222220 -0.1219776
2222222/20/22222\\ 0.1087973
2222222/\/\2222220 0.1051473
22222222/\022222/\ -0.0816876
2222222/20\2222220 -0.0524548
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 0.00197415 -0.00440326 0.97094743
Singles 0.06926470 -0.17729829 -0.38250560
Pairs 0.16721772 -0.72720856 -1.56888895
Total 1.23845656 -0.90891012 -0.98044712
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.86337107
Nuclear energy 212.10772655
Kinetic energy 279.11868386
One electron energy -797.04765078
Two electron energy 305.09610604
Virial quotient -1.00259794
Correlation energy -0.98044712
!RSPT2 STATE 1.1 Energy -279.843818189597
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000020
Dipole moment /Debye 0.00000000 0.00000000 0.00000050
!RSPT expec <1.1|H|1.1> -279.663622025087
Correlation energy -0.99107602
!RSPT3 STATE 1.1 Energy -279.854447089016
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2296.48 500 700 610 900 950 970 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 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 836.97 785.90 10.80 40.13 0.01
REAL TIME * 854.99 SEC
DISK USED * 7.44 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: 2 Singlet
Number of electrons: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 382 conf 620 CSFs
N elec internal: 28122 conf 66510 CSFs
N-1 el internal: 54486 conf 244404 CSFs
N-2 el internal: 36435 conf 292625 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
Number of active orbitals: 9 ( 2 4 1 2 )
Number of external orbitals: 321 ( 114 62 96 49 )
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: 20
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -278.67506533
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.37D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 244404
Number of internal configurations: 16570
Number of singly external configurations: 19518049
Number of doubly external configurations: 4222076
Total number of contracted configurations: 23756695
Total number of uncontracted configurations: 3964363539
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.49D-01 FXMAX= 0.40D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79875118
Zeroth-order valence energy: -21.64899712
Zeroth-order total energy: -145.34002175
First-order energy: -133.33504358
Diagonal Coupling coefficients finished. Storage:13790547 words, CPU-Time: 0.90 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 878671 words, CPU-time: 0.01 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 1.09195697 -0.02758709 -278.70265242 -0.02758709 -0.93292470 0.92D-01 0.17D+00 6.59
2 1 1 1.26646240 -1.01587490 -279.69094023 -0.98828781 0.00120961 0.13D-03 0.11D-03 41.85
3 1 1 1.26613191 -1.01631150 -279.69137683 -0.00043660 -0.00040358 0.14D-05 0.18D-06 78.57
4 1 1 1.26618767 -1.01633045 -279.69139578 -0.00001895 0.00000391 0.71D-08 0.39D-08 116.97
5 1 1 1.26618808 -1.01633059 -279.69139592 -0.00000014 -0.00000182 0.18D-09 0.15D-10 161.59
6 1 1 1.26618838 -1.01633068 -279.69139601 -0.00000009 0.00000002 0.16D-11 0.45D-12 200.62
Energies without level shift correction:
6 1 1 1.26618838 -0.93647416 -279.61153949
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00610256 0.00451517
Space S -0.20216991 0.09104651
Space P -0.72820169 0.17062669
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.8%
S 6.1% 5.2%
P 0.1% 84.6% 0.4%
Initialization: 0.7%
Other: 1.0%
Total CPU: 200.6 seconds
=====================================
gnormi= 1.00451517 gnorms= 0.09104651 gnormp= 0.17062669 gnorm= 1.26618838
ecorri= -0.00610256 ecorrs= -0.20216991 ecorrp= -0.72820169 ecorr= -1.01633068
Reference coefficients greater than 0.0500000
=============================================
222222222002222/2\ 0.6203019
222222/22\02222220 0.6202881
222222/22/022222\\ -0.1512722
22222222//02222\2\ 0.1512711
222222222002222/\2 0.1343826
222222/2\202222220 -0.1343805
22222222/\02222/2\ -0.1165041
222222/22\022222/\ 0.1165023
22222/2220\2222220 -0.1045692
22222/2220/22222\\ 0.0824644
222222220202222/2\ -0.0819238
222222/22\02222202 -0.0819216
2222222/\/\2222/2\ 0.0804437
222222//2\/22222\\ -0.0663134
22222/222/022222\\ -0.0642796
22222/22\/\2222220 0.0619586
22222/22/\\2222220 0.0576099
222222/220\22222/\ -0.0564350
222222222//2222\\0 -0.0559813
222222/2/\\2222220 -0.0559806
2222222/20/2222\2\ 0.0545544
22222/22\002222222 -0.0524830
22222/22\202222220 0.0524816
RESULTS FOR STATE 1.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00451517 -0.00610256 1.00308475
Singles 0.09104651 -0.20216990 -0.43881932
Pairs 0.17062669 -0.72820168 -1.58059611
Total 1.26618838 -0.93647414 -1.01633068
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.67506533
Nuclear energy 212.10772655
Kinetic energy 279.26271433
One electron energy -796.86364037
Two electron energy 305.06451781
Virial quotient -1.00153505
Correlation energy -1.01633068
!RSPT2 STATE 1.2 Energy -279.691396005341
Properties without orbital relaxation:
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00001412
Dipole moment /Debye 0.00000000 0.00000000 0.00003590
!RSPT expec <1.2|H|1.2> -279.465868865252
Correlation energy -1.00130624
!RSPT3 STATE 1.2 Energy -279.676371564037
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2296.48 500 700 610 900 950 970 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 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 1592.85 755.88 785.90 10.80 40.13 0.01
REAL TIME * 1618.24 SEC
DISK USED * 7.44 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: 2 Singlet
Number of electrons: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 382 conf 620 CSFs
N elec internal: 28122 conf 66510 CSFs
N-1 el internal: 54486 conf 244404 CSFs
N-2 el internal: 36435 conf 292625 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
Number of active orbitals: 9 ( 2 4 1 2 )
Number of external orbitals: 321 ( 114 62 96 49 )
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: 20
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -278.66071831
1 -278.67506533
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.65D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 244404
Number of internal configurations: 16570
Number of singly external configurations: 19518049
Number of doubly external configurations: 4222076
Total number of contracted configurations: 23756695
Total number of uncontracted configurations: 3964363539
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.49D-01 FXMAX= 0.45D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79875118
Zeroth-order valence energy: -21.65425109
Zeroth-order total energy: -145.34527572
First-order energy: -133.31544260
Diagonal Coupling coefficients finished. Storage:13790547 words, CPU-Time: 1.38 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 878671 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 1.09906313 -0.02971894 -278.69043725 -0.02971894 -0.94518000 0.99D-01 0.17D+00 9.89
2 1 2 1.27386801 -1.03040019 -279.69111850 -1.00068125 0.00134013 0.16D-03 0.12D-03 46.55
3 1 2 1.27344689 -1.03087562 -279.69159394 -0.00047543 -0.00045189 0.17D-05 0.22D-06 80.77
4 1 2 1.27350476 -1.03089568 -279.69161399 -0.00002005 0.00000521 0.11D-07 0.47D-08 112.84
5 1 2 1.27350555 -1.03089594 -279.69161425 -0.00000026 -0.00000221 0.27D-09 0.26D-10 145.39
6 1 2 1.27350588 -1.03089603 -279.69161435 -0.00000010 0.00000003 0.34D-11 0.67D-12 177.54
Energies without level shift correction:
6 1 2 1.27350588 -0.94884427 -279.60956258
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00663188 0.00499568
Space S -0.21369161 0.09794800
Space P -0.72852078 0.17056221
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 3.6%
S 6.6% 5.5%
P 0.2% 81.5% 0.5%
Initialization: 1.1%
Other: 1.0%
Total CPU: 177.5 seconds
=====================================
gnormi= 1.00499568 gnorms= 0.09794800 gnormp= 0.17056221 gnorm= 1.27350588
ecorri= -0.00663188 ecorrs= -0.21369161 ecorrp= -0.72852078 ecorr= -1.03089603
Reference coefficients greater than 0.0500000
=============================================
222222/22\02222220 -0.6270700
222222222002222/2\ 0.6270699
222222222002222/\2 0.1227077
22222/222/022222\\ -0.1219350
222222/220\2222220 -0.1175252
222222/2\202222220 0.1152303
222222/220/22222\\ 0.1127957
22222/22\202222220 -0.0990432
22222/222\022222/\ 0.0975350
22222222/\02222/2\ -0.0903610
222222/2/\\2222220 0.0890235
22222/222\02222220 0.0867373
222222/22\022222/\ -0.0850744
2222222/2/02222\2\ 0.0846212
22222222/0/2222\2\ 0.0838658
222222220202222/2\ -0.0729793
2222222/\/\2222/2\ 0.0707735
222222/\2002222222 0.0693338
222222/22\02222202 0.0659849
222222222/\2222/\0 0.0593954
22222/2220/22222\\ 0.0577784
222222//2\/22222\\ 0.0537289
RESULTS FOR STATE 2.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00499568 -0.00663188 1.01648525
Singles 0.09794800 -0.21369159 -0.46434137
Pairs 0.17056221 -0.72852077 -1.58303992
Total 1.27350588 -0.94884424 -1.03089603
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.66071831
Nuclear energy 212.10772655
Kinetic energy 279.24058233
One electron energy -796.84998128
Two electron energy 305.05064038
Virial quotient -1.00161521
Correlation energy -1.03089603
!RSPT2 STATE 2.2 Energy -279.691614349019
Properties without orbital relaxation:
!RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 -0.03101171
Dipole moment /Debye 0.00000000 0.00000000 -0.07881875
!RSPT expec <2.2|H|2.2> -279.454363399743
Correlation energy -1.01071167
!RSPT3 STATE 2.2 Energy -279.671429981999
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2296.48 500 700 610 900 950 970 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 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 2316.58 723.73 755.88 785.90 10.80 40.13 0.01
REAL TIME * 2348.41 SEC
DISK USED * 7.44 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: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 364 conf 608 CSFs
N elec internal: 28122 conf 66510 CSFs
N-1 el internal: 54000 conf 243756 CSFs
N-2 el internal: 35002 conf 290551 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
Number of active orbitals: 9 ( 2 4 1 2 )
Number of external orbitals: 321 ( 114 62 96 49 )
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: 19
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -278.66071831
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.58D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 243756
Number of internal configurations: 16518
Number of singly external configurations: 19450542
Number of doubly external configurations: 4222076
Total number of contracted configurations: 23689136
Total number of uncontracted configurations: 3935264494
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.49D-01 FXMAX= 0.45D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79875118
Zeroth-order valence energy: -21.65424978
Zeroth-order total energy: -145.34527441
First-order energy: -133.31544390
Diagonal Coupling coefficients finished. Storage:13689049 words, CPU-Time: 0.90 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 874742 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 1.09906114 -0.02971834 -278.69043665 -0.02971834 -0.94518047 0.99D-01 0.17D+00 6.49
2 1 1 1.27386375 -1.03039722 -279.69111554 -1.00067888 0.00134217 0.16D-03 0.12D-03 43.66
3 1 1 1.27344126 -1.03087153 -279.69158985 -0.00047431 -0.00045118 0.17D-05 0.22D-06 84.45
4 1 1 1.27349912 -1.03089158 -279.69160990 -0.00002005 0.00000524 0.11D-07 0.47D-08 127.15
5 1 1 1.27349991 -1.03089184 -279.69161016 -0.00000026 -0.00000220 0.27D-09 0.26D-10 163.56
6 1 1 1.27350024 -1.03089194 -279.69161025 -0.00000010 0.00000004 0.33D-11 0.68D-12 200.50
Energies without level shift correction:
6 1 1 1.27350024 -0.94884187 -279.60956018
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00663211 0.00499743
Space S -0.21368748 0.09793895
Space P -0.72852227 0.17056386
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.7%
S 5.9% 5.2%
P 0.2% 84.8% 0.4%
Initialization: 0.7%
Other: 1.0%
Total CPU: 200.5 seconds
=====================================
gnormi= 1.00499743 gnorms= 0.09793895 gnormp= 0.17056386 gnorm= 1.27350024
ecorri= -0.00663211 ecorrs= -0.21368748 ecorrp= -0.72852227 ecorr= -1.03089194
Reference coefficients greater than 0.0500000
=============================================
222222/2200222222\ 0.6270891
222222222/02222\20 0.6270498
22222/22/\0222222\ -0.1454360
222222222/02222/\\ 0.1205631
2222222220/2222\20 -0.1175242
22222222//\2222\20 0.1127923
222222/2\/0222222\ -0.1104108
22222/2220022222\2 0.0990463
222222/222022222\0 0.0889088
22222/22200222222\ 0.0867430
222222/22/\22222\0 0.0838680
22222222/002222\22 -0.0814323
2222222220/2222\/\ -0.0753407
222222/\2/0222222\ -0.0751992
222222222/02222\02 -0.0747549
2222222/2202222\20 0.0693305
222222/2/\0222222\ -0.0681877
222222/2020222222\ -0.0677646
222222/2\0/222222\ -0.0593993
22222/22\/0222222\ -0.0568264
2222222/2//2222\\\ -0.0554374
22222/222\/22222\0 0.0523226
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 0.00499743 -0.00663211 1.01648068
Singles 0.09793895 -0.21368747 -0.46433173
Pairs 0.17056386 -0.72852226 -1.58304088
Total 1.27350024 -0.94884184 -1.03089194
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.66071831
Nuclear energy 212.10772655
Kinetic energy 279.24057949
One electron energy -796.85002015
Two electron energy 305.05068334
Virial quotient -1.00161520
Correlation energy -1.03089194
!RSPT2 STATE 1.4 Energy -279.691610252978
Properties without orbital relaxation:
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.03068952
Dipole moment /Debye 0.00000000 0.00000000 0.07799987
!RSPT expec <1.4|H|1.4> -279.454370293362
Correlation energy -1.01071597
!RSPT3 STATE 1.4 Energy -279.671434284509
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2296.48 500 700 610 900 950 970 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 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 3094.36 777.78 723.73 755.88 785.90 10.80 40.13 0.01
REAL TIME * 3133.43 SEC
DISK USED * 7.44 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: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 364 conf 608 CSFs
N elec internal: 28122 conf 66510 CSFs
N-1 el internal: 54000 conf 243756 CSFs
N-2 el internal: 35002 conf 290551 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
Number of active orbitals: 9 ( 2 4 1 2 )
Number of external orbitals: 321 ( 114 62 96 49 )
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: 19
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -278.64724761
1 -278.66071831
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.72D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 243756
Number of internal configurations: 16518
Number of singly external configurations: 19450542
Number of doubly external configurations: 4222076
Total number of contracted configurations: 23689136
Total number of uncontracted configurations: 3935264494
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.49D-01 FXMAX= 0.21D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79875118
Zeroth-order valence energy: -21.66083778
Zeroth-order total energy: -145.35186241
First-order energy: -133.29538520
Diagonal Coupling coefficients finished. Storage:13689049 words, CPU-Time: 1.17 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 874742 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 1.11133573 -0.03340072 -278.68064833 -0.03340072 -0.96391102 0.11D+00 0.17D+00 12.42
2 1 2 1.28647232 -1.05276998 -279.70001759 -1.01936926 0.00181969 0.18D-03 0.14D-03 53.13
3 1 2 1.28593053 -1.05325461 -279.70050222 -0.00048464 -0.00048208 0.18D-05 0.22D-06 87.18
4 1 2 1.28598708 -1.05327435 -279.70052196 -0.00001974 0.00000604 0.79D-08 0.55D-08 121.57
5 1 2 1.28598734 -1.05327445 -279.70052206 -0.00000010 -0.00000228 0.19D-09 0.20D-10 154.94
Energies without level shift correction:
5 1 2 1.28598734 -0.96747825 -279.61472586
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00736132 0.00605262
Space S -0.23191606 0.10966487
Space P -0.72820087 0.17026984
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 5.7%
S 6.2% 5.0%
P 0.3% 80.3% 0.4%
Initialization: 1.1%
Other: 1.0%
Total CPU: 154.9 seconds
=====================================
gnormi= 1.00605262 gnorms= 0.10966487 gnormp= 0.17026984 gnorm= 1.28598734
ecorri= -0.00736132 ecorrs= -0.23191606 ecorrp= -0.72820087 ecorr= -1.05327445
Reference coefficients greater than 0.0500000
=============================================
222222222/02222\20 -0.6395212
222222/2200222222\ 0.6395210
222222/\2/0222222\ -0.1206066
22222/22\/0222222\ 0.1150822
222222/2\0/222222\ -0.1137639
222222/22/\22222\0 0.1000895
2222222220/2222/\\ -0.0969553
22222222//\2222\20 -0.0969551
2222222/2002222\22 0.0852826
2222222/2202222\20 -0.0852821
22222/2220022222\2 0.0813756
22222/2222022222\0 -0.0813754
222222222/02222/\\ 0.0802299
222222/2/\0222222\ 0.0793867
22222222/\/2222\20 0.0595975
2222222220/2222\/\ 0.0595972
222222/2020222222\ -0.0572959
222222222/02222\02 0.0572953
22222/22/0\222222\ -0.0547699
222222/22\/22222\0 -0.0541675
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 0.00605262 -0.00736130 1.03724624
Singles 0.10966487 -0.23191608 -0.50496488
Pairs 0.17026984 -0.72820089 -1.58555581
Total 1.28598734 -0.96747827 -1.05327445
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.64724761
Nuclear energy 212.10772655
Kinetic energy 279.21589481
One electron energy -796.81921053
Two electron energy 305.01096191
Virial quotient -1.00173567
Correlation energy -1.05327445
!RSPT2 STATE 2.4 Energy -279.700522060266
Properties without orbital relaxation:
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 0.00000097
Dipole moment /Debye 0.00000000 0.00000000 0.00000246
!RSPT expec <2.4|H|2.4> -279.443473715797
Correlation energy -1.02393694
!RSPT3 STATE 2.4 Energy -279.671184545309
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2296.48 500 700 610 900 950 970 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 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 3817.83 723.45 777.78 723.73 755.88 785.90 10.80 40.13 0.01
REAL TIME * 3862.50 SEC
DISK USED * 7.44 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: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 426 conf 672 CSFs
N elec internal: 28122 conf 66510 CSFs
N-1 el internal: 55260 conf 245556 CSFs
N-2 el internal: 39753 conf 295686 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
Number of active orbitals: 9 ( 2 4 1 2 )
Number of external orbitals: 321 ( 114 62 96 49 )
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 -278.86337107
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.27D-02
Number of N-2 electron functions: 324
Number of N-1 electron functions: 245556
Number of internal configurations: 16822
Number of singly external configurations: 19623142
Number of doubly external configurations: 4222076
Total number of contracted configurations: 23862040
Total number of uncontracted configurations: 4005119812
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.51D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79875118
Zeroth-order valence energy: -15.11366196
Zeroth-order total energy: -138.80468659
First-order energy: -140.05868448
Diagonal Coupling coefficients finished. Storage:13991211 words, CPU-Time: 1.07 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 886191 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 1.06559220 -0.01967766 -278.88304873 -0.01967766 -0.90117606 0.66D-01 0.17D+00 6.44
2 1 1 1.23356158 -0.97231262 -279.83568369 -0.95263496 0.00095361 0.13D-03 0.11D-03 45.45
3 1 1 1.23309775 -0.97281022 -279.83618129 -0.00049761 -0.00050262 0.12D-05 0.17D-06 84.06
4 1 1 1.23315961 -0.97283180 -279.83620287 -0.00002158 0.00000481 0.64D-08 0.31D-08 124.03
5 1 1 1.23315795 -0.97283132 -279.83620239 0.00000048 -0.00000252 0.81D-10 0.12D-10 164.80
6 1 1 1.23315822 -0.97283140 -279.83620247 -0.00000008 0.00000003 0.79D-12 0.24D-12 203.73
Energies without level shift correction:
6 1 1 1.23315822 -0.90288394 -279.76625501
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00428542 0.00185630
Space S -0.17275533 0.06494914
Space P -0.72584319 0.16635278
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.4%
S 6.0% 5.0%
P 0.3% 85.1% 0.4%
Initialization: 0.8%
Other: 1.0%
Total CPU: 203.7 seconds
=====================================
gnormi= 1.00185630 gnorms= 0.06494914 gnormp= 0.16635278 gnorm= 1.23315822
ecorri= -0.00428542 ecorrs= -0.17275533 ecorrp= -0.72584319 ecorr= -0.97283140
Reference coefficients greater than 0.0500000
=============================================
222222222002222220 0.9227510
22222222//022222\\ 0.1651015
222222222002222202 -0.1351172
222222220202222220 -0.1351168
2222222220022222/\ 0.1219778
22222222/\02222220 -0.1219776
2222222/20/22222\\ 0.1087973
2222222/\/\2222220 0.1051473
22222222/\022222/\ -0.0816876
2222222/20\2222220 -0.0524548
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 0.00185630 -0.00428542 0.96359656
Singles 0.06494914 -0.17275531 -0.37227775
Pairs 0.16635278 -0.72584319 -1.56415021
Total 1.23315822 -0.90288392 -0.97283140
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.86337107
Nuclear energy 212.10772655
Kinetic energy 279.12887425
One electron energy -797.06224063
Two electron energy 305.11831160
Virial quotient -1.00253406
Correlation energy -0.97283140
!RSPT2 STATE 1.1 Energy -279.836202473673
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000019
Dipole moment /Debye 0.00000000 0.00000000 0.00000050
!RSPT expec <1.1|H|1.1> -279.667050484473
Correlation energy -0.99106386
!RSPT3 STATE 1.1 Energy -279.854434929186
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2296.48 500 700 610 900 950 970 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 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 4602.89 785.06 723.45 777.78 723.73 755.88 785.90 10.80 40.13 0.01
REAL TIME * 4654.77 SEC
DISK USED * 7.44 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: 2 Singlet
Number of electrons: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 382 conf 620 CSFs
N elec internal: 28122 conf 66510 CSFs
N-1 el internal: 54486 conf 244404 CSFs
N-2 el internal: 36435 conf 292625 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
Number of active orbitals: 9 ( 2 4 1 2 )
Number of external orbitals: 321 ( 114 62 96 49 )
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: 20
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -278.67506533
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.37D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 244404
Number of internal configurations: 16570
Number of singly external configurations: 19518049
Number of doubly external configurations: 4222076
Total number of contracted configurations: 23756695
Total number of uncontracted configurations: 3964363539
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.49D-01 FXMAX= 0.40D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79875118
Zeroth-order valence energy: -14.63933879
Zeroth-order total energy: -138.33036342
First-order energy: -140.34470191
Diagonal Coupling coefficients finished. Storage:13790547 words, CPU-Time: 0.82 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 878671 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 1.07511547 -0.02253464 -278.69759997 -0.02253464 -0.91205368 0.75D-01 0.17D+00 6.97
2 1 1 1.24420558 -0.98770329 -279.66276862 -0.96516865 0.00111465 0.75D-04 0.88D-04 43.26
3 1 1 1.24373314 -0.98798826 -279.66305359 -0.00028497 -0.00032581 0.58D-06 0.10D-06 80.79
4 1 1 1.24377763 -0.98800308 -279.66306841 -0.00001483 0.00000303 0.15D-08 0.18D-08 117.55
5 1 1 1.24377707 -0.98800291 -279.66306824 0.00000017 -0.00000120 0.21D-10 0.44D-11 152.33
6 1 1 1.24377724 -0.98800296 -279.66306829 -0.00000005 0.00000001 0.88D-13 0.94D-13 191.81
Energies without level shift correction:
6 1 1 1.24377724 -0.91486979 -279.58993512
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00519749 0.00286994
Space S -0.18794877 0.07434678
Space P -0.72172353 0.16656052
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 2.2%
S 6.2% 5.2%
P 0.1% 84.1% 0.4%
Initialization: 0.7%
Other: 1.1%
Total CPU: 191.8 seconds
=====================================
gnormi= 1.00286994 gnorms= 0.07434678 gnormp= 0.16656052 gnorm= 1.24377724
ecorri= -0.00519749 ecorrs= -0.18794877 ecorrp= -0.72172353 ecorr= -0.98800296
Reference coefficients greater than 0.0500000
=============================================
222222222002222/2\ 0.6203019
222222/22\02222220 0.6202881
222222/22/022222\\ -0.1512722
22222222//02222\2\ 0.1512711
222222222002222/\2 0.1343826
222222/2\202222220 -0.1343805
22222222/\02222/2\ -0.1165041
222222/22\022222/\ 0.1165023
22222/2220\2222220 -0.1045692
22222/2220/22222\\ 0.0824644
222222220202222/2\ -0.0819238
222222/22\02222202 -0.0819216
2222222/\/\2222/2\ 0.0804437
222222//2\/22222\\ -0.0663134
22222/222/022222\\ -0.0642796
22222/22\/\2222220 0.0619586
22222/22/\\2222220 0.0576099
222222/220\22222/\ -0.0564350
222222222//2222\\0 -0.0559813
222222/2/\\2222220 -0.0559806
2222222/20/2222\2\ 0.0545544
22222/22\002222222 -0.0524830
22222/22\202222220 0.0524816
RESULTS FOR STATE 1.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00286994 -0.00519749 0.97677700
Singles 0.07434678 -0.18794877 -0.40594616
Pairs 0.16656052 -0.72172352 -1.55883380
Total 1.24377724 -0.91486978 -0.98800296
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.67506533
Nuclear energy 212.10772655
Kinetic energy 279.26346522
One electron energy -796.91665100
Two electron energy 305.14585616
Virial quotient -1.00143092
Correlation energy -0.98800296
!RSPT2 STATE 1.2 Energy -279.663068292015
Properties without orbital relaxation:
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00001449
Dipole moment /Debye 0.00000000 0.00000000 0.00003683
!RSPT expec <1.2|H|1.2> -279.479148502102
Correlation energy -1.00010035
!RSPT3 STATE 1.2 Energy -279.675165674241
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2296.48 500 700 610 900 950 970 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 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 5354.08 751.19 785.06 723.45 777.78 723.73 755.88 785.90 10.80 40.13 0.01
REAL TIME * 5413.29 SEC
DISK USED * 7.44 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: 2 Singlet
Number of electrons: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 382 conf 620 CSFs
N elec internal: 28122 conf 66510 CSFs
N-1 el internal: 54486 conf 244404 CSFs
N-2 el internal: 36435 conf 292625 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
Number of active orbitals: 9 ( 2 4 1 2 )
Number of external orbitals: 321 ( 114 62 96 49 )
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: 20
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -278.66071831
1 -278.67506533
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.65D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 244404
Number of internal configurations: 16570
Number of singly external configurations: 19518049
Number of doubly external configurations: 4222076
Total number of contracted configurations: 23756695
Total number of uncontracted configurations: 3964363539
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.49D-01 FXMAX= 0.45D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79875118
Zeroth-order valence energy: -14.63637274
Zeroth-order total energy: -138.32739737
First-order energy: -140.33332094
Diagonal Coupling coefficients finished. Storage:13790547 words, CPU-Time: 1.35 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 878671 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 1.08019046 -0.02405714 -278.68477545 -0.02405714 -0.92285258 0.80D-01 0.17D+00 10.37
2 1 2 1.24960223 -1.00018403 -279.66090234 -0.97612689 0.00117377 0.89D-04 0.92D-04 45.37
3 1 2 1.24901501 -1.00047342 -279.66119174 -0.00028939 -0.00035625 0.67D-06 0.12D-06 77.88
4 1 2 1.24906100 -1.00048889 -279.66120720 -0.00001547 0.00000339 0.21D-08 0.20D-08 111.03
5 1 2 1.24906045 -1.00048872 -279.66120704 0.00000016 -0.00000137 0.28D-10 0.60D-11 149.33
6 1 2 1.24906064 -1.00048878 -279.66120709 -0.00000005 0.00000001 0.15D-12 0.12D-12 184.46
Energies without level shift correction:
6 1 2 1.24906064 -0.92577059 -279.58648890
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00560933 0.00316356
Space S -0.19801151 0.07933399
Space P -0.72214975 0.16656309
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 3.5%
S 6.4% 5.2%
P 0.4% 81.9% 0.5%
Initialization: 1.0%
Other: 1.0%
Total CPU: 184.5 seconds
=====================================
gnormi= 1.00316356 gnorms= 0.07933399 gnormp= 0.16656309 gnorm= 1.24906064
ecorri= -0.00560933 ecorrs= -0.19801151 ecorrp= -0.72214975 ecorr= -1.00048878
Reference coefficients greater than 0.0500000
=============================================
222222/22\02222220 -0.6270700
222222222002222/2\ 0.6270699
222222222002222/\2 0.1227077
22222/222/022222\\ -0.1219350
222222/220\2222220 -0.1175252
222222/2\202222220 0.1152303
222222/220/22222\\ 0.1127957
22222/22\202222220 -0.0990432
22222/222\022222/\ 0.0975350
22222222/\02222/2\ -0.0903610
222222/2/\\2222220 0.0890235
22222/222\02222220 0.0867373
222222/22\022222/\ -0.0850744
2222222/2/02222\2\ 0.0846212
22222222/0/2222\2\ 0.0838658
222222220202222/2\ -0.0729793
2222222/\/\2222/2\ 0.0707735
222222/\2002222222 0.0693338
222222/22\02222202 0.0659849
222222222/\2222/\0 0.0593954
22222/2220/22222\\ 0.0577784
222222//2\/22222\\ 0.0537289
RESULTS FOR STATE 2.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00316356 -0.00560932 0.98836466
Singles 0.07933399 -0.19801150 -0.42798571
Pairs 0.16656309 -0.72214974 -1.56086773
Total 1.24906064 -0.92577057 -1.00048878
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.66071831
Nuclear energy 212.10772655
Kinetic energy 279.24805459
One electron energy -796.91349581
Two electron energy 305.14456216
Virial quotient -1.00147952
Correlation energy -1.00048878
!RSPT2 STATE 2.2 Energy -279.661207092655
Properties without orbital relaxation:
!RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 -0.02947978
Dipole moment /Debye 0.00000000 0.00000000 -0.07492522
!RSPT expec <2.2|H|2.2> -279.469110476488
Correlation energy -1.00973082
!RSPT3 STATE 2.2 Energy -279.670449136646
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2296.48 500 700 610 900 950 970 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 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT
CPU TIMES * 6084.46 730.38 751.19 785.06 723.45 777.78 723.73 755.88 785.90 10.80 40.13
REAL TIME * 6150.44 SEC
DISK USED * 7.44 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: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 364 conf 608 CSFs
N elec internal: 28122 conf 66510 CSFs
N-1 el internal: 54000 conf 243756 CSFs
N-2 el internal: 35002 conf 290551 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
Number of active orbitals: 9 ( 2 4 1 2 )
Number of external orbitals: 321 ( 114 62 96 49 )
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: 19
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -278.66071831
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.58D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 243756
Number of internal configurations: 16518
Number of singly external configurations: 19450542
Number of doubly external configurations: 4222076
Total number of contracted configurations: 23689136
Total number of uncontracted configurations: 3935264494
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.49D-01 FXMAX= 0.45D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79875118
Zeroth-order valence energy: -14.63637175
Zeroth-order total energy: -138.32739638
First-order energy: -140.33332194
Diagonal Coupling coefficients finished. Storage:13689049 words, CPU-Time: 0.79 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 874742 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 1.08018971 -0.02405691 -278.68477523 -0.02405691 -0.92285288 0.80D-01 0.17D+00 6.03
2 1 1 1.24960048 -1.00018263 -279.66090094 -0.97612572 0.00117483 0.89D-04 0.92D-04 43.11
3 1 1 1.24901270 -1.00047124 -279.66118955 -0.00028861 -0.00035564 0.67D-06 0.12D-06 80.59
4 1 1 1.24905867 -1.00048670 -279.66120501 -0.00001546 0.00000341 0.21D-08 0.20D-08 113.87
5 1 1 1.24905813 -1.00048654 -279.66120485 0.00000016 -0.00000136 0.28D-10 0.60D-11 148.05
6 1 1 1.24905831 -1.00048659 -279.66120490 -0.00000005 0.00000001 0.15D-12 0.12D-12 183.94
Energies without level shift correction:
6 1 1 1.24905831 -0.92576909 -279.58648741
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00560932 0.00316359
Space S -0.19800914 0.07933070
Space P -0.72215064 0.16656401
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.8%
S 6.3% 5.3%
P 0.1% 84.3% 0.4%
Initialization: 0.7%
Other: 1.0%
Total CPU: 183.9 seconds
=====================================
gnormi= 1.00316359 gnorms= 0.07933070 gnormp= 0.16656401 gnorm= 1.24905831
ecorri= -0.00560932 ecorrs= -0.19800914 ecorrp= -0.72215064 ecorr= -1.00048659
Reference coefficients greater than 0.0500000
=============================================
222222/2200222222\ 0.6270891
222222222/02222\20 0.6270498
22222/22/\0222222\ -0.1454360
222222222/02222/\\ 0.1205631
2222222220/2222\20 -0.1175242
22222222//\2222\20 0.1127923
222222/2\/0222222\ -0.1104108
22222/2220022222\2 0.0990463
222222/222022222\0 0.0889088
22222/22200222222\ 0.0867430
222222/22/\22222\0 0.0838680
22222222/002222\22 -0.0814323
2222222220/2222\/\ -0.0753407
222222/\2/0222222\ -0.0751992
222222222/02222\02 -0.0747549
2222222/2202222\20 0.0693305
222222/2/\0222222\ -0.0681877
222222/2020222222\ -0.0677646
222222/2\0/222222\ -0.0593993
22222/22\/0222222\ -0.0568264
2222222/2//2222\\\ -0.0554374
22222/222\/22222\0 0.0523226
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 0.00316359 -0.00560932 0.98836250
Singles 0.07933070 -0.19800913 -0.42798033
Pairs 0.16656401 -0.72215063 -1.56086875
Total 1.24905831 -0.92576908 -1.00048659
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.66071831
Nuclear energy 212.10772655
Kinetic energy 279.24805067
One electron energy -796.91350183
Two electron energy 305.14457038
Virial quotient -1.00147952
Correlation energy -1.00048659
!RSPT2 STATE 1.4 Energy -279.661204903119
Properties without orbital relaxation:
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.02937162
Dipole moment /Debye 0.00000000 0.00000000 0.07465031
!RSPT expec <1.4|H|1.4> -279.469112853266
Correlation energy -1.00973191
!RSPT3 STATE 1.4 Energy -279.670450228070
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2296.48 500 700 610 900 950 970 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 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI
CPU TIMES * 6825.59 741.13 730.38 751.19 785.06 723.45 777.78 723.73 755.88 785.90 10.80
REAL TIME * 6898.49 SEC
DISK USED * 7.44 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: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 364 conf 608 CSFs
N elec internal: 28122 conf 66510 CSFs
N-1 el internal: 54000 conf 243756 CSFs
N-2 el internal: 35002 conf 290551 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
Number of active orbitals: 9 ( 2 4 1 2 )
Number of external orbitals: 321 ( 114 62 96 49 )
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: 19
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -278.64724761
1 -278.66071831
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.72D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 243756
Number of internal configurations: 16518
Number of singly external configurations: 19450542
Number of doubly external configurations: 4222076
Total number of contracted configurations: 23689136
Total number of uncontracted configurations: 3935264494
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.49D-01 FXMAX= 0.21D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79875118
Zeroth-order valence energy: -14.63432772
Zeroth-order total energy: -138.32535235
First-order energy: -140.32189526
Diagonal Coupling coefficients finished. Storage:13689049 words, CPU-Time: 0.89 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 874742 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 1.08870802 -0.02661241 -278.67386002 -0.02661241 -0.93906048 0.89D-01 0.17D+00 10.02
2 1 2 1.25813137 -1.01872456 -279.66597217 -0.99211215 0.00156965 0.91D-04 0.10D-03 44.71
3 1 2 1.25740861 -1.01899486 -279.66624247 -0.00027030 -0.00037294 0.70D-06 0.12D-06 78.73
4 1 2 1.25745359 -1.01901004 -279.66625765 -0.00001519 0.00000411 0.17D-08 0.22D-08 113.67
5 1 2 1.25745279 -1.01900980 -279.66625741 0.00000024 -0.00000139 0.27D-10 0.52D-11 153.39
6 1 2 1.25745297 -1.01900985 -279.66625746 -0.00000005 0.00000002 0.11D-12 0.13D-12 196.95
Energies without level shift correction:
6 1 2 1.25745297 -0.94177396 -279.58902157
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00608591 0.00357537
Space S -0.21367749 0.08747528
Space P -0.72201056 0.16640232
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 3.5%
S 6.1% 5.2%
P 0.2% 82.9% 0.4%
Initialization: 0.7%
Other: 1.0%
Total CPU: 196.9 seconds
=====================================
gnormi= 1.00357537 gnorms= 0.08747528 gnormp= 0.16640232 gnorm= 1.25745297
ecorri= -0.00608591 ecorrs= -0.21367749 ecorrp= -0.72201056 ecorr= -1.01900985
Reference coefficients greater than 0.0500000
=============================================
222222222/02222\20 -0.6395212
222222/2200222222\ 0.6395210
222222/\2/0222222\ -0.1206066
22222/22\/0222222\ 0.1150822
222222/2\0/222222\ -0.1137639
222222/22/\22222\0 0.1000895
2222222220/2222/\\ -0.0969553
22222222//\2222\20 -0.0969551
2222222/2002222\22 0.0852826
2222222/2202222\20 -0.0852821
22222/2220022222\2 0.0813756
22222/2222022222\0 -0.0813754
222222222/02222/\\ 0.0802299
222222/2/\0222222\ 0.0793867
22222222/\/2222\20 0.0595975
2222222220/2222\/\ 0.0595972
222222/2020222222\ -0.0572959
222222222/02222\02 0.0572953
22222/22/0\222222\ -0.0547699
222222/22\/22222\0 -0.0541675
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 0.00357537 -0.00608591 1.00583979
Singles 0.08747528 -0.21367749 -0.46240282
Pairs 0.16640232 -0.72201055 -1.56244682
Total 1.25745297 -0.94177395 -1.01900985
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.64724761
Nuclear energy 212.10772655
Kinetic energy 279.23124691
One electron energy -796.89623784
Two electron energy 305.12225382
Virial quotient -1.00155789
Correlation energy -1.01900985
!RSPT2 STATE 2.4 Energy -279.666257464078
Properties without orbital relaxation:
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 0.00000099
Dipole moment /Debye 0.00000000 0.00000000 0.00000251
!RSPT expec <2.4|H|2.4> -279.461158845169
Correlation energy -1.02345509
!RSPT3 STATE 2.4 Energy -279.670702699709
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2296.48 500 700 610 900 950 970 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 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
CPU TIMES * 7571.75 746.16 741.13 730.38 751.19 785.06 723.45 777.78 723.73 755.88 785.90
REAL TIME * 7651.86 SEC
DISK USED * 7.44 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -279.670702699709
RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
-279.67070270 -279.67045023 -279.67044914 -279.67516567 -279.85443493 -279.67118455 -279.67143428 -279.67142998
**********************************************************************************************************************************
Molpro calculation terminated
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