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05156bd1d2
CASPT3/Data/archive/triazine_cas9pt3_avtz_S0min_sa5_Es_triplet.out
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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Working directory : /state/partition3/1196752/molpro.bRIKKXzVr0/
Global scratch directory : /state/partition3/1196752/molpro.bRIKKXzVr0/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition3/1196752/molpro.bRIKKXzVr0/
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= 0.01 sec
***,triazine, CASPT3(12,9)/aug-cc-pVTZ 1A1' and triplet 1A1''(n,pi*),1A2''(n,pi*),1E
memory,2000,m
file,2,triaz_sa5cas9_avtz_3es.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,42,2,2
state,2
wf,42,4,2
state,2
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,42,1,0}
{RS3,shift=0.3
wf,42,2,2}
{RS3,shift=0.3
wf,42,2,2
state,1,2}
{RS3,shift=0.3
wf,42,4,2}
{RS3,shift=0.3
wf,42,4,2
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,42,1,0}
{RS3,shift=0.3,ipea=0.25
wf,42,2,2}
{RS3,shift=0.3,ipea=0.25
wf,42,2,2
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,42,4,2}
{RS3,shift=0.3,ipea=0.25
wf,42,4,2
state,1,2}
Commands initialized (810), CPU time= 0.00 sec, 661 directives.
Default parameters read. Elapsed time= 0.09 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' and triplet 1A1''(n,pi*),1A2''
64 bit serial version DATE: 27-Jan-22 TIME: 22:55:08
**********************************************************************************************************************************
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_3es.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) = -0.00000000 -0.00000006 -0.10829729 0.10829726 -0.00000004
_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) = -278.86368401 -278.69229255 -278.67469362 -278.67469362 -278.64750836
_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) = 0.00000006 0.00000006 0.00000006 0.00000006 0.00000006
_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) = -0.00000000 -0.00000000 -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 -0.84750363 0.10829736
-0.00000000 0.00000007 0.20670575 -0.00000000
_TRDMZ(1:10) = -0.00000000 -0.00000000 -0.84750369 -0.00000000 -0.00000000 -0.00000000
-0.00000000 -0.00000000 -0.00000000 -0.20670581
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 * 0.13 0.01
REAL TIME * 0.20 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: 8.87 SEC, REAL TIME: 12.05 SEC
SORT2 READ 446884097. AND WROTE 454419712. INTEGRALS IN 9709 RECORDS. CPU TIME: 6.31 SEC, REAL TIME: 8.23 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 * 40.44 40.29 0.01
REAL TIME * 48.29 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=Triplet Space symmetry=2
Number of states: 2
Number of CSFs: 858 (1140 determinants, 4536 intermediate states)
State symmetry 3
Number of active electrons: 12 Spin symmetry=Triplet Space symmetry=4
Number of states: 2
Number of CSFs: 852 (1128 determinants, 4536 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: 8632
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 12 67 0 -278.71057443 -278.71057443 -0.00000000 0.00003845 0.00000000 0.00000001 0.95E-07 6.37
CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.55E-08)
Final energy: -278.71057443
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 0.57698
3.1 2.00000 0.00000 1 1 s -0.57781 3 1 s 0.81711
4.1 2.00000 0.00000 1 1 s 0.81708 3 1 s 0.57779
5.1 2.00000 0.00000 1 2 s 0.46674 3 2 s 0.33004 4 2 s 0.55367 6 2 s 0.39150
6.1 2.00000 0.00000 1 2 s 0.26755 3 2 s -0.37837 4 2 s -0.45133 6 2 s 0.63827
7.1 2.00000 0.00000 1 2 s -0.38490 1 1 pz -0.29399 3 2 s 0.54433 4 1 pz 0.42354
6 2 s 0.26932 9 1 s 0.29888
8.1 2.00000 0.00000 1 2 s -0.32149 1 1 py 0.43128 3 1 pz -0.35214 7 1 s -0.62722
7 3 s 0.30571 9 1 s -0.44351
9.1 2.00000 0.00000 1 1 pz 0.36802 1 1 py 0.25021 3 1 pz 0.56668 4 1 pz -0.31850
4 1 py -0.29785 7 1 s -0.41825 7 3 s 0.26088 9 1 s 0.59150
9 3 s -0.36894
10.1 1.00000 0.00000 1 2 s 0.27739 4 2 s -0.48287 4 1 pz -0.27147 4 1 py 0.47019
6 2 s -0.34144 6 1 pz 0.38391
11.1 1.00000 0.00000 1 1 pz 0.29097 4 1 pz -0.44337 4 1 py 0.30844 6 1 pz -0.69127
1.2 1.00000 0.00000 1 1 px 0.45176 3 1 px 0.31944 4 1 px 0.49244 6 1 px 0.34821
2.2 1.00000 0.00000 1 1 px 0.30697 3 1 px -0.43412 4 1 px -0.40614 6 1 px 0.57437
3.2 1.00000 0.00000 1 1 px -0.47231 3 1 px 0.66795 4 1 px -0.37803 6 1 px 0.53461
4.2 1.00000 0.00000 1 1 px -0.67941 3 1 px -0.48041 4 1 px 0.80372 6 1 px 0.56831
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 0.46341 3 1 py -0.25642 4 2 s 0.78172
4.3 2.00000 0.00000 1 2 s -0.66666 3 1 py -0.30263 4 2 s 0.32984 6 1 py 0.39721
7 1 s 0.36605
5.3 2.00000 0.00000 1 1 py 0.28930 1 1 pz -0.50109 3 1 py -0.40914 4 1 py 0.29602
4 1 pz 0.51272 6 1 py -0.41864
6.3 2.00000 0.00000 1 1 py 0.65695 1 1 pz 0.25021 4 1 pz -0.29785 6 1 py -0.34681
7 1 s 0.72443 7 3 s -0.45186
7.3 1.00000 0.00000 3 1 py -0.27917 4 2 s -0.28964 4 1 py 0.79953 4 1 pz -0.30844
1.4 1.00000 0.00000 1 1 px 0.53168 4 1 px 0.70345
2.4 1.00000 0.00000 1 1 px 0.81806 4 1 px -0.65477
CI Coefficients of symmetry 1
=============================
22 2200 2 20 0.93228248
22 2200 2 02 -0.14135538
22 2020 2 20 -0.14135538
22 2aa0 2 bb 0.09546840
22 2bb0 2 aa 0.09546840
22 2ab0 2 ab -0.08250598
22 2ba0 2 ba -0.08250598
22 b20b 2 aa 0.06354138
22 a20a 2 bb 0.06354138
22 abba 2 20 -0.06354138
22 baab 2 20 -0.06354138
22 2200 2 ba -0.05325664
22 2200 2 ab 0.05325664
22 2ab0 2 20 -0.05325664
22 2ba0 2 20 0.05325664
Energy: -278.86368402
CI Coefficients of symmetry 2
=============================
22 2200 a 2a 0.62938849 0.61844173
2a 22a0 2 20 0.62938845 -0.61844177
2a 220a 2 20 0.00000000 -0.20142806
a2 22a0 2 20 0.00000002 0.16799297
a2 220a 2 20 -0.16699737 0.00000000
a2 22a0 2 ba -0.00000001 -0.12835661
2a 22a0 2 ba -0.12045540 0.03481560
22 2ba0 a 2a 0.12045540 0.03481558
22 2200 a a2 0.11914799 0.10876345
2a 2a20 2 20 -0.11914799 0.09310402
22 2aa0 a 2b -0.10452499 0.00788986
2a 22b0 2 aa 0.10452499 -0.00776959
a2 22b0 2 aa 0.03500873 0.09470796
a2 2a20 2 20 0.03500872 -0.08894306
22 2020 a 2a -0.08664383 -0.08019931
2a 22a0 2 02 -0.08664383 0.07288247
2a 220b 2 aa -0.00212892 -0.07625878
2a 2baa 2 20 0.04285836 -0.07159749
22 2a0a a 2b -0.03610686 -0.06627862
2a a200 2 22 -0.03259277 0.06161339
2a 220a 2 ab -0.03610685 0.06097253
22 a2a0 a 2b -0.03259277 -0.06031799
22 2b0a a 2a 0.04285836 0.05949775
22 2ab0 a 2a -0.01143962 -0.05057490
a2 220b 2 aa -0.05030644 -0.03175240
a2 2aab 2 20 0.05030644 -0.03175240
Energy: -278.69229255 -278.67469362
CI Coefficients of symmetry 4
=============================
22 22a0 a 20 0.61844174 0.63132882
2a 2200 2 2a -0.61844175 0.63132880
22 220a a 20 -0.20142805 0.00000000
a2 2200 2 2a -0.16799301 0.00000002
a2 2ba0 2 2a -0.12835661 -0.00000001
2a 2ba0 2 2a -0.03481558 -0.11536521
22 22a0 a ba -0.03481559 0.11536521
a2 2aa0 2 2b 0.09470796 0.07278549
a2 2200 2 a2 -0.08894306 0.07278549
2a 2aa0 2 2b 0.08580895 0.07907195
22 a200 a 22 -0.03188975 -0.08075297
2a a2b0 2 2a -0.06031799 0.08075297
2a a2a0 2 2b 0.03318515 -0.08075297
22 a220 a 20 0.06161339 0.08075297
22 220a a ab -0.03763365 -0.08063068
22 2aba a 20 -0.06097253 -0.08063068
2a 22ba 2 a0 0.06627862 -0.08063068
2a 2a0a 2 2b 0.03232756 -0.08063068
22 22b0 a aa 0.07014951 -0.07907195
22 22a0 a 02 -0.07696187 -0.05819716
22 2aab a 20 0.07625878 0.07252522
2a 2220 2 a0 -0.07352940 0.03712073
a2 2ab0 2 2a 0.01773957 -0.07278549
a2 2220 2 a0 -0.01197468 -0.07278549
2a 2a0b 2 2a -0.03887768 0.07252522
22 220b a aa -0.02529889 0.07252522
2a 22ab 2 a0 -0.01208222 0.07252522
22 220a a ba 0.07159749 -0.00474996
2a 2020 2 2a 0.06964502 -0.05819716
2a 22aa 2 b0 -0.05949776 -0.00474996
a2 22aa 2 b0 -0.02769626 -0.05869852
a2 2b0a 2 2a -0.02769626 0.05869852
22 2a00 a 22 -0.05786996 -0.03712074
Energy: -278.67469362 -278.64750836
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -278.863684022610
Nuclear energy 212.10772655
Kinetic energy 278.59150205
One electron energy -797.51112033
Two electron energy 306.53970975
Virial ratio 2.00097699
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.00000001
Dipole moment /Debye 0.00000000 0.00000000 -0.00000002
Results for state 1.2
=====================
!MCSCF STATE 1.2 Energy -278.692292549441
Nuclear energy 212.10772655
Kinetic energy 278.60945339
One electron energy -797.36288163
Two electron energy 306.56286253
Virial ratio 2.00029733
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000006
Dipole moment /Debye 0.00000000 0.00000000 0.00000014
Results for state 2.2
=====================
!MCSCF STATE 2.2 Energy -278.674693616111
Nuclear energy 212.10772655
Kinetic energy 278.63213346
One electron energy -797.39668865
Two electron energy 306.61426848
Virial ratio 2.00015275
!MCSCF STATE 2.2 Dipole moment 0.00000000 0.00000000 -0.10829727
Dipole moment /Debye 0.00000000 0.00000000 -0.27524619
Results for state 1.4
=====================
!MCSCF STATE 1.4 Energy -278.674693616411
Nuclear energy 212.10772655
Kinetic energy 278.63213346
One electron energy -797.39668865
Two electron energy 306.61426848
Virial ratio 2.00015275
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.10829721
Dipole moment /Debye 0.00000000 0.00000000 0.27524603
Results for state 2.4
=====================
!MCSCF STATE 2.4 Energy -278.647508363602
Nuclear energy 212.10772655
Kinetic energy 278.67370852
One electron energy -797.42862610
Two electron energy 306.67339118
Virial ratio 1.99990598
!MCSCF STATE 2.4 Dipole moment 0.00000000 0.00000000 0.00000001
Dipole moment /Debye 0.00000000 0.00000000 0.00000003
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> 0.000000056267 au = 0.000000143006 Debye
!MCSCF expec <2.2|DMZ|2.2> -0.108297274985 au = -0.275246188155 Debye
!MCSCF expec <1.4|DMZ|1.4> 0.108297212362 au = 0.275246028995 Debye
!MCSCF expec <2.4|DMZ|2.4> 0.000000012808 au = 0.000000032554 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -15.60687 4 1 s -0.57668 6 1 s 0.81554
2.1 2.00000 -15.60684 4 1 s 0.81577 6 1 s 0.57684
3.1 2.00000 -11.30466 1 1 s -0.57780 3 1 s 0.81712
4.1 2.00000 -11.30463 1 1 s 0.81709 3 1 s 0.57778
5.1 2.00000 -1.36129 1 2 s 0.46674 3 2 s 0.33004 4 2 s 0.55367 6 2 s 0.39150
6.1 2.00000 -1.21458 1 2 s 0.26755 3 2 s -0.37837 4 2 s -0.45133 6 2 s 0.63827
7.1 2.00000 -0.92516 1 2 s -0.38490 1 1 pz -0.29399 3 2 s 0.54433 4 1 pz 0.42354
6 2 s 0.26932 9 1 s 0.29888
8.1 2.00000 -0.73129 1 2 s -0.32149 1 1 py 0.43128 3 1 pz -0.35214 7 1 s -0.62722
7 3 s 0.30571 9 1 s -0.44351
9.1 2.00000 -0.59429 1 1 pz 0.36802 1 1 py 0.25021 3 1 pz 0.56668 4 1 pz -0.31850
4 1 py -0.29785 7 1 s -0.41825 7 3 s 0.26088 9 1 s 0.59150
9 3 s -0.36894
10.1 1.95022 -0.56798 1 2 s 0.27739 4 2 s -0.48287 4 1 pz -0.27147 4 1 py 0.47019
6 2 s -0.34144 6 1 pz 0.38391
11.1 1.62293 -0.38904 1 1 pz 0.29097 4 1 pz -0.44337 4 1 py 0.30844 6 1 pz -0.69127
1.2 1.95619 -0.60968 1 1 px 0.44431 3 1 px 0.31417 4 1 px 0.50119 6 1 px 0.35440
2.2 1.90040 -0.44298 1 1 px 0.29403 3 1 px -0.41583 4 1 px -0.41625 6 1 px 0.58867
3.2 0.47575 0.03724 1 1 px -0.48047 3 1 px 0.67948 4 1 px -0.36687 6 1 px 0.51883
4.2 0.09543 0.31689 1 1 px -0.68431 3 1 px -0.48388 4 1 px 0.79829 6 1 px 0.56447
1.3 2.00000 -15.60687 4 1 s 0.99883
2.3 2.00000 -11.30466 1 1 s 1.00077
3.3 2.00000 -1.21458 1 2 s 0.46341 3 1 py -0.25642 4 2 s 0.78172
4.3 2.00000 -0.92516 1 2 s -0.66666 3 1 py -0.30263 4 2 s 0.32984 6 1 py 0.39721
7 1 s 0.36605
5.3 2.00000 -0.74237 1 1 py 0.28930 1 1 pz -0.50109 3 1 py -0.40914 4 1 py 0.29602
4 1 pz 0.51272 6 1 py -0.41864
6.3 2.00000 -0.59429 1 1 py 0.65695 1 1 pz 0.25021 4 1 pz -0.29785 6 1 py -0.34681
7 1 s 0.72443 7 3 s -0.45186
7.3 1.62293 -0.38904 3 1 py -0.27917 4 2 s -0.28964 4 1 py 0.79953 4 1 pz -0.30844
1.4 1.90040 -0.44298 1 1 px 0.50928 4 1 px 0.72097
2.4 0.47575 0.03724 1 1 px 0.83219 4 1 px -0.63543
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 0.92435110
22 2020 2 20 -0.13688745
22 2200 2 02 -0.13688745
22 2aa0 2 bb 0.09544984
22 2bb0 2 aa 0.09544984
22 2ab0 2 ab -0.08689559
22 2ba0 2 ba -0.08689559
22 2200 2 ba -0.08051408
22 2200 2 ab 0.08051408
22 2ba0 2 20 0.08051408
22 2ab0 2 20 -0.08051408
22 b20b 2 aa 0.06306979
22 a20a 2 bb 0.06306979
22 baab 2 20 -0.06306978
22 abba 2 20 -0.06306978
Energy: -278.86368402
CI Coefficients of symmetry 2
=============================
22 2200 a 2a 0.62813799 0.61825103
2a 22a0 2 20 0.62813795 -0.61825108
2a 220a 2 20 -0.00000001 -0.19922400
a2 22a0 2 20 0.00000001 0.16607515
a2 220a 2 20 -0.16485718 0.00000001
22 2ba0 a 2a 0.14066491 0.05417498
2a 22a0 2 ba -0.14066491 0.05417499
a2 22a0 2 ba -0.00000000 -0.13423667
22 2aa0 a 2b -0.10570147 0.00708964
2a 22b0 2 aa 0.10570147 -0.00868063
22 2200 a a2 0.10199703 0.09224505
2a 2a20 2 20 -0.10199702 0.07647478
a2 22b0 2 aa 0.03496596 0.09526882
a2 2a20 2 20 0.03496595 -0.08419864
22 2020 a 2a -0.08308234 -0.07758368
2a 22a0 2 02 -0.08308234 0.07067007
2a 2baa 2 20 0.04306097 -0.07755289
2a 220b 2 aa -0.00256480 -0.07616352
22 2ab0 a 2a -0.03045038 -0.06909569
22 2a0a a 2b -0.03593524 -0.06654989
2a a200 2 22 -0.03274289 0.06173682
22 a2a0 a 2b -0.03274290 -0.06055899
22 2b0a a 2a 0.04306097 0.05984778
2a 220a 2 ab -0.03593524 0.05514723
a2 220a 2 ba 0.05395099 0.02772548
a2 2baa 2 20 -0.05395099 0.02772549
2a 22a0 2 ab 0.03045038 -0.05332541
a2 220b 2 aa -0.05037555 -0.03202032
a2 2aab 2 20 0.05037555 -0.03202032
Energy: -278.69229255 -278.67469362
CI Coefficients of symmetry 4
=============================
22 22a0 a 20 -0.61825105 0.63279076
2a 2200 2 2a 0.61825107 0.63279074
22 220a a 20 0.19922399 -0.00000000
a2 2200 2 2a 0.16607512 0.00000001
a2 2ba0 2 2a 0.13423667 -0.00000000
22 22a0 a ba 0.05417498 0.09637065
2a 2ba0 2 2a 0.05417498 -0.09637064
a2 2aa0 2 2b -0.09526883 0.07304150
2a 2aa0 2 2b -0.08686656 0.07852955
a2 2200 2 a2 0.08419865 0.07304150
2a a2a0 2 2b -0.03322642 -0.08094214
22 a200 a 22 0.03204859 -0.08094214
22 a220 a 20 -0.06173682 0.08094214
2a a2b0 2 2a 0.06055900 0.08094214
22 220a a ab 0.04335889 -0.08090563
2a 2a0a 2 2b -0.03195623 -0.08090563
22 2aba a 20 0.05514724 -0.08090563
2a 22ba 2 a0 -0.06654990 -0.08090563
22 22b0 a aa -0.07109629 -0.07852956
22 220a a ba -0.07755288 -0.00462442
22 22a0 a 02 0.07654808 -0.06065025
22 2aab a 20 -0.07616352 0.07270147
2a 2220 2 a0 0.07447418 0.03814100
a2 2ab0 2 2a -0.02310243 -0.07304150
a2 2220 2 a0 0.01203225 -0.07304150
22 220b a aa 0.02566600 0.07270147
2a 2a0b 2 2a 0.03856225 0.07270147
2a 22ab 2 a0 0.01193527 0.07270147
2a 2020 2 2a -0.06963446 -0.06065024
2a 22aa 2 b0 0.05984779 -0.00462442
a2 2b0a 2 2a 0.02772548 0.05891111
a2 22aa 2 b0 0.02772548 -0.05891111
22 2a00 a 22 0.05870391 -0.03814101
2a 2200 2 a2 -0.00171117 -0.05531546
22 2a20 a 20 0.01405911 0.05531545
Energy: -278.67469362 -278.64750836
**********************************************************************************************************************************
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 * 51.61 11.16 40.29 0.01
REAL TIME * 60.46 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: 3.86 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 -278.86368402
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.30D-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= 0.48D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79897570
Zeroth-order valence energy: -22.47643628
Zeroth-order total energy: -146.16768542
First-order energy: -132.69599860
Diagonal Coupling coefficients finished. Storage:13991211 words, CPU-Time: 1.02 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 1.07042174 -0.02112652 -278.88481055 -0.02112652 -0.90699538 0.70D-01 0.17D+00 11.74
2 1 1 1.23866035 -0.97906810 -279.84275212 -0.95794158 0.00133471 0.16D-03 0.13D-03 51.17
3 1 1 1.23814182 -0.97963564 -279.84331966 -0.00056754 -0.00055891 0.16D-05 0.26D-06 92.41
4 1 1 1.23821677 -0.97966191 -279.84334594 -0.00002628 0.00000983 0.13D-07 0.45D-08 127.81
5 1 1 1.23821426 -0.97966119 -279.84334521 0.00000072 -0.00000306 0.19D-09 0.29D-10 164.88
6 1 1 1.23821464 -0.97966130 -279.84334533 -0.00000011 0.00000010 0.30D-11 0.57D-12 206.50
Energies without level shift correction:
6 1 1 1.23821464 -0.90819691 -279.77188093
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00438090 0.00196034
Space S -0.17741779 0.06929331
Space P -0.72639822 0.16696098
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.5%
S 6.0% 5.2%
P 0.3% 82.4% 0.4%
Initialization: 3.3%
Other: 1.0%
Total CPU: 206.5 seconds
=====================================
gnormi= 1.00196034 gnorms= 0.06929331 gnormp= 0.16696098 gnorm= 1.23821464
ecorri= -0.00438090 ecorrs= -0.17741779 ecorrp= -0.72639822 ecorr= -0.97966130
Reference coefficients greater than 0.0500000
=============================================
222222222002222220 0.9243511
22222222//022222\\ 0.1653240
222222222002222202 -0.1368877
222222220202222220 -0.1368872
2222222220022222/\ 0.1138642
22222222/\02222220 -0.1138640
2222222/20/22222\\ 0.1092401
2222222/\/\2222220 0.1059348
22222222/\022222/\ -0.0783410
2222222/20\2222220 -0.0512821
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 0.00196034 -0.00438090 0.97021001
Singles 0.06929331 -0.17741777 -0.38275694
Pairs 0.16696098 -0.72639821 -1.56711438
Total 1.23821464 -0.90819688 -0.97966130
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.86368402
Nuclear energy 212.10772655
Kinetic energy 279.12595435
One electron energy -797.05114024
Two electron energy 305.10006836
Virial quotient -1.00257013
Correlation energy -0.97966130
!RSPT2 STATE 1.1 Energy -279.843345325030
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000024
Dipole moment /Debye 0.00000000 0.00000000 0.00000061
!RSPT expec <1.1|H|1.1> -279.663713151700
Correlation energy -0.99060774
!RSPT3 STATE 1.1 Energy -279.854291765193
**********************************************************************************************************************************
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 * 820.60 768.99 11.16 40.29 0.01
REAL TIME * 838.25 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 Triplet
Number of electrons: 42
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 382 conf 858 CSFs
N elec internal: 27714 conf 104490 CSFs
N-1 el internal: 54486 conf 439650 CSFs
N-2 el internal: 36435 conf 566311 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: 31
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -278.69229255
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.61D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 439650
Number of internal configurations: 26326
Number of singly external configurations: 35090311
Number of doubly external configurations: 4222076
Total number of contracted configurations: 39338713
Total number of uncontracted configurations: 7672195107
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.46D-01 FXMAX= 0.54D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79897570
Zeroth-order valence energy: -21.66526048
Zeroth-order total energy: -145.35650962
First-order energy: -133.33578293
Diagonal Coupling coefficients finished. Storage:15574673 words, CPU-Time: 1.42 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 967071 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 1.09168270 -0.02750481 -278.71979736 -0.02750481 -0.93182495 0.92D-01 0.17D+00 9.55
2 1 1 1.26473981 -1.01329644 -279.70558899 -0.98579164 0.00132658 0.13D-03 0.10D-03 79.25
3 1 1 1.26434583 -1.01368991 -279.70598245 -0.00039346 -0.00038396 0.11D-05 0.16D-06 148.85
4 1 1 1.26440454 -1.01370945 -279.70600200 -0.00001955 0.00000348 0.51D-08 0.28D-08 219.61
5 1 1 1.26440446 -1.01370944 -279.70600199 0.00000001 -0.00000155 0.10D-09 0.11D-10 285.77
Energies without level shift correction:
5 1 1 1.26440446 -0.93438810 -279.62668065
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00521634 0.00375102
Space S -0.20321968 0.09070125
Space P -0.72595208 0.16995219
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.8%
S 5.1% 6.6%
P 0.2% 84.6% 0.2%
Initialization: 0.7%
Other: 0.9%
Total CPU: 285.8 seconds
=====================================
gnormi= 1.00375102 gnorms= 0.09070125 gnormp= 0.16995219 gnorm= 1.26440446
ecorri= -0.00521634 ecorrs= -0.20321968 ecorrp= -0.72595208 ecorr= -1.01370944
Reference coefficients greater than 0.0500000
=============================================
222222222002222/2/ 0.6281582
222222/22/02222220 0.6281179
22222/2220/2222220 -0.1648570
222222/22/022222\/ -0.1598458
22222222//02222/2\ -0.1220531
22222222/\02222/2/ -0.1209995
222222222002222//2 0.1020002
222222/2/202222220 -0.1019944
222222220202222/2/ -0.0830853
222222/22/02222202 -0.0830795
2222222/\/\2222/2/ 0.0794349
222222/22\022222// 0.0715504
22222/2220/22222\/ 0.0689199
222222//2//22222\\ -0.0588143
22222/22//\2222220 0.0581674
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 0.00375102 -0.00521633 1.00239113
Singles 0.09070125 -0.20321969 -0.44094250
Pairs 0.16995219 -0.72595208 -1.57515807
Total 1.26440446 -0.93438810 -1.01370944
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.69229255
Nuclear energy 212.10772655
Kinetic energy 279.25308322
One electron energy -796.89773101
Two electron energy 305.08400247
Virial quotient -1.00162189
Correlation energy -1.01370944
!RSPT2 STATE 1.2 Energy -279.706001990673
Properties without orbital relaxation:
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00004874
Dipole moment /Debye 0.00000000 0.00000000 0.00012387
!RSPT expec <1.2|H|1.2> -279.482814136075
Correlation energy -0.99953924
!RSPT3 STATE 1.2 Energy -279.691831792852
**********************************************************************************************************************************
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 * 2088.87 1268.27 768.99 11.16 40.29 0.01
REAL TIME * 2117.20 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 Triplet
Number of electrons: 42
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 382 conf 858 CSFs
N elec internal: 27714 conf 104490 CSFs
N-1 el internal: 54486 conf 439650 CSFs
N-2 el internal: 36435 conf 566311 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: 31
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -278.67469362
1 -278.69229255
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.60D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 439650
Number of internal configurations: 26326
Number of singly external configurations: 35090311
Number of doubly external configurations: 4222076
Total number of contracted configurations: 39338713
Total number of uncontracted configurations: 7672195107
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.46D-01 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79897570
Zeroth-order valence energy: -21.65634506
Zeroth-order total energy: -145.34759421
First-order energy: -133.32709941
Diagonal Coupling coefficients finished. Storage:15574673 words, CPU-Time: 2.19 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 967071 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 1.09674088 -0.02902226 -278.70371588 -0.02902226 -0.94071484 0.97D-01 0.17D+00 19.52
2 1 2 1.27162891 -1.02562054 -279.70031415 -0.99659827 0.00106419 0.19D-03 0.11D-03 101.40
3 1 2 1.27119906 -1.02610901 -279.70080263 -0.00048847 -0.00045291 0.18D-05 0.24D-06 187.39
4 1 2 1.27126494 -1.02613159 -279.70082521 -0.00002258 0.00000404 0.15D-07 0.42D-08 256.86
5 1 2 1.27126592 -1.02613191 -279.70082553 -0.00000032 -0.00000225 0.37D-09 0.34D-10 326.87
6 1 2 1.27126631 -1.02613202 -279.70082564 -0.00000011 0.00000003 0.71D-11 0.74D-12 393.60
Energies without level shift correction:
6 1 2 1.27126631 -0.94475213 -279.61944575
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00671933 0.00525771
Space S -0.21122660 0.09594663
Space P -0.72680620 0.17006197
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 3.5%
S 4.5% 6.0%
P 0.1% 84.0% 0.2%
Initialization: 0.7%
Other: 0.9%
Total CPU: 393.6 seconds
=====================================
gnormi= 1.00525771 gnorms= 0.09594663 gnormp= 0.17006197 gnorm= 1.27126631
ecorri= -0.00671933 ecorrs= -0.21122660 ecorrp= -0.72680620 ecorr= -1.02613202
Reference coefficients greater than 0.0500000
=============================================
222222222002222/2/ 0.6182502
222222/22/02222220 -0.6182501
222222/220/2222220 -0.1992253
22222/222/02222220 0.1660804
22222/222/022222\/ -0.1549740
222222222002222//2 0.0922451
22222222/\02222/2/ -0.0871657
22222/22/202222220 -0.0841992
222222220202222/2/ -0.0775840
22222222/0/2222/2\ -0.0768424
222222/2/202222220 0.0764764
2222222/\/\2222/2/ 0.0714548
222222/22/02222202 0.0706701
2222222/2/02222/2\ -0.0699271
222222/220/22222/\ 0.0636779
222222/2/\/2222220 0.0635809
222222/220/22222\/ 0.0621469
222222//2002222222 0.0617365
222222/22/022222/\ -0.0615752
222222/2\//2222220 -0.0608689
22222/222\022222// 0.0561467
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 0.00525771 -0.00671932 1.01153575
Singles 0.09594663 -0.21122659 -0.45884284
Pairs 0.17006197 -0.72680619 -1.57882493
Total 1.27126631 -0.94475210 -1.02613202
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.67469362
Nuclear energy 212.10772655
Kinetic energy 279.24344549
One electron energy -796.87321742
Two electron energy 305.06466523
Virial quotient -1.00163793
Correlation energy -1.02613202
!RSPT2 STATE 2.2 Energy -279.700825638481
Properties without orbital relaxation:
!RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 -0.09562336
Dipole moment /Debye 0.00000000 0.00000000 -0.24303441
!RSPT expec <2.2|H|2.2> -279.467322962108
Correlation energy -1.00764297
!RSPT3 STATE 2.2 Energy -279.682336582891
**********************************************************************************************************************************
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 * 3427.24 1338.36 1268.27 768.99 11.16 40.29 0.01
REAL TIME * 3468.42 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 Triplet
Number of electrons: 42
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 364 conf 852 CSFs
N elec internal: 27714 conf 104490 CSFs
N-1 el internal: 54000 conf 438840 CSFs
N-2 el internal: 35002 conf 563227 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: 30
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -278.67469362
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.53D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 438840
Number of internal configurations: 26306
Number of singly external configurations: 35009616
Number of doubly external configurations: 4222076
Total number of contracted configurations: 39257998
Total number of uncontracted configurations: 7627942546
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.46D-01 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79897570
Zeroth-order valence energy: -21.65634378
Zeroth-order total energy: -145.34759293
First-order energy: -133.32710069
Diagonal Coupling coefficients finished. Storage:15475596 words, CPU-Time: 1.81 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 963141 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 1.09673697 -0.02902109 -278.70371471 -0.02902109 -0.94071841 0.97D-01 0.17D+00 10.64
2 1 1 1.27162255 -1.02561826 -279.70031188 -0.99659717 0.00106885 0.18D-03 0.11D-03 84.14
3 1 1 1.27119075 -1.02610448 -279.70079809 -0.00048621 -0.00045137 0.18D-05 0.24D-06 155.73
4 1 1 1.27125638 -1.02612700 -279.70082061 -0.00002252 0.00000436 0.16D-07 0.44D-08 237.57
5 1 1 1.27125732 -1.02612731 -279.70082092 -0.00000031 -0.00000227 0.37D-09 0.37D-10 318.80
6 1 1 1.27125771 -1.02612742 -279.70082104 -0.00000011 0.00000004 0.67D-11 0.83D-12 393.16
Energies without level shift correction:
6 1 1 1.27125771 -0.94475011 -279.61944372
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00671991 0.00526299
Space S -0.21121693 0.09592588
Space P -0.72681327 0.17006884
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.4%
S 4.5% 6.0%
P 0.1% 86.1% 0.2%
Initialization: 0.6%
Other: 0.9%
Total CPU: 393.2 seconds
=====================================
gnormi= 1.00526299 gnorms= 0.09592588 gnormp= 0.17006884 gnorm= 1.27125771
ecorri= -0.00671991 ecorrs= -0.21121693 ecorrp= -0.72681327 ecorr= -1.02612742
Reference coefficients greater than 0.0500000
=============================================
222222/2200222222/ 0.6182672
222222222/02222/20 -0.6182349
2222222220/2222/20 0.1992239
22222/22200222222/ 0.1660756
22222/22//0222222\ -0.1100045
22222/22\/0222222/ 0.1061380
222222/2//0222222\ -0.1003020
22222222//\2222/20 -0.0979087
22222/2220022222/2 0.0842005
2222222220/2222/\/ -0.0772828
222222222/02222/02 0.0765460
222222/222022222/0 0.0744756
222222222/02222/\/ 0.0700652
222222/2020222222/ -0.0696363
222222/22//22222\0 0.0691063
22222/22/\0222222/ -0.0671897
2222222/2202222/20 -0.0617347
222222//2\0222222/ 0.0606064
22222222/002222/22 0.0587024
222222222/02222\// 0.0558112
2222222/2//2222/\\ 0.0506991
2222222220/2222//\ 0.0500627
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 0.00526299 -0.00671991 1.01152991
Singles 0.09592588 -0.21121691 -0.45882074
Pairs 0.17006884 -0.72681326 -1.57883658
Total 1.27125771 -0.94475007 -1.02612742
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.67469362
Nuclear energy 212.10772655
Kinetic energy 279.24342118
One electron energy -796.87328428
Two electron energy 305.06473669
Virial quotient -1.00163800
Correlation energy -1.02612742
!RSPT2 STATE 1.4 Energy -279.700821036051
Properties without orbital relaxation:
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.09492083
Dipole moment /Debye 0.00000000 0.00000000 0.24124887
!RSPT expec <1.4|H|1.4> -279.467334310133
Correlation energy -1.00765057
!RSPT3 STATE 1.4 Energy -279.682344190536
**********************************************************************************************************************************
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 * 4781.44 1354.20 1338.36 1268.27 768.99 11.16 40.29 0.01
REAL TIME * 4835.97 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 Triplet
Number of electrons: 42
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 364 conf 852 CSFs
N elec internal: 27714 conf 104490 CSFs
N-1 el internal: 54000 conf 438840 CSFs
N-2 el internal: 35002 conf 563227 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: 30
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -278.64750836
1 -278.67469362
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.75D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 438840
Number of internal configurations: 26306
Number of singly external configurations: 35009616
Number of doubly external configurations: 4222076
Total number of contracted configurations: 39257998
Total number of uncontracted configurations: 7627942546
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.46D-01 FXMAX= 0.17D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79897570
Zeroth-order valence energy: -21.62955233
Zeroth-order total energy: -145.32080148
First-order energy: -133.32670688
Diagonal Coupling coefficients finished. Storage:15475596 words, CPU-Time: 2.59 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 963141 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 1.11101683 -0.03330505 -278.68081341 -0.03330505 -0.96113641 0.11D+00 0.17D+00 17.60
2 1 2 1.28699098 -1.05042390 -279.69793227 -1.01711885 0.00200507 0.21D-03 0.12D-03 86.98
3 1 2 1.28644068 -1.05090968 -279.69841805 -0.00048578 -0.00045898 0.19D-05 0.22D-06 148.57
4 1 2 1.28650179 -1.05093066 -279.69843903 -0.00002098 0.00000657 0.93D-08 0.47D-08 212.19
5 1 2 1.28650187 -1.05093070 -279.69843907 -0.00000004 -0.00000209 0.24D-09 0.20D-10 283.63
Energies without level shift correction:
5 1 2 1.28650187 -0.96498015 -279.61248851
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00794162 0.00726811
Space S -0.22929301 0.10910081
Space P -0.72774552 0.17013295
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 4.1%
S 4.9% 6.3%
P 0.4% 82.1% 0.2%
Initialization: 1.1%
Other: 0.9%
Total CPU: 283.6 seconds
=====================================
gnormi= 1.00726811 gnorms= 0.10910081 gnormp= 0.17013295 gnorm= 1.28650187
ecorri= -0.00794162 ecorrs= -0.22929301 ecorrp= -0.72774552 ecorr= -1.05093070
Reference coefficients greater than 0.0500000
=============================================
222222/2200222222/ 0.6327917
222222222/02222/20 0.6327899
222222222/02222/\/ 0.1241208
22222222//\2222/20 0.0942778
222222//2/0222222\ -0.0934641
222222/2/0/222222\ -0.0934211
2222222220/2222//\ -0.0934203
222222/2\/0222222/ -0.0913159
222222/2//0222222\ 0.0906788
222222/22/\22222/0 0.0871546
22222/22//0222222\ 0.0843407
2222222/2202222/20 0.0809419
2222222/2002222/22 -0.0809416
22222/2222022222/0 -0.0730421
22222/2220022222/2 0.0730414
22222/222//22222\0 -0.0680250
222222/22\/22222/0 -0.0662808
222222//2\0222222/ 0.0660896
222222/2020222222/ -0.0606508
222222222/02222/02 -0.0606506
22222/22/\0222222/ -0.0596378
222222/2/0\222222/ 0.0560127
222222/220022222/2 -0.0553179
22222222/202222/20 0.0553146
22222222/\/2222/20 -0.0539385
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 0.00726811 -0.00794159 1.03363281
Singles 0.10910081 -0.22929304 -0.49943220
Pairs 0.17013295 -0.72774554 -1.58513131
Total 1.28650187 -0.96498016 -1.05093070
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.64750836
Nuclear energy 212.10772655
Kinetic energy 279.23001524
One electron energy -796.81285418
Two electron energy 305.00668855
Virial quotient -1.00167756
Correlation energy -1.05093070
!RSPT2 STATE 2.4 Energy -279.698439068241
Properties without orbital relaxation:
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.00000936
Dipole moment /Debye 0.00000000 0.00000000 -0.00002378
!RSPT expec <2.4|H|2.4> -279.441587785610
Correlation energy -1.02158493
!RSPT3 STATE 2.4 Energy -279.669093290689
**********************************************************************************************************************************
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 * 6004.16 1222.72 1354.20 1338.36 1268.27 768.99 11.16 40.29 0.01
REAL TIME * 6069.08 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 -278.86368402
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.30D-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= 0.48D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79897570
Zeroth-order valence energy: -15.10613213
Zeroth-order total energy: -138.79738128
First-order energy: -140.06630274
Diagonal Coupling coefficients finished. Storage:13991211 words, CPU-Time: 0.90 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 1.06575441 -0.01972632 -278.88341035 -0.01972632 -0.90079145 0.66D-01 0.17D+00 5.98
2 1 1 1.23334821 -0.97153056 -279.83521458 -0.95180423 0.00112338 0.13D-03 0.12D-03 48.94
3 1 1 1.23284933 -0.97204045 -279.83572447 -0.00050989 -0.00051007 0.12D-05 0.19D-06 87.90
4 1 1 1.23291799 -0.97206413 -279.83574815 -0.00002368 0.00000657 0.64D-08 0.32D-08 128.63
5 1 1 1.23291586 -0.97206351 -279.83574753 0.00000062 -0.00000252 0.82D-10 0.14D-10 170.44
6 1 1 1.23291615 -0.97206360 -279.83574762 -0.00000009 0.00000005 0.79D-12 0.25D-12 208.50
Energies without level shift correction:
6 1 1 1.23291615 -0.90218875 -279.76587277
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00426416 0.00184372
Space S -0.17287583 0.06496887
Space P -0.72504877 0.16610356
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.3%
S 6.0% 4.8%
P 0.3% 85.5% 0.4%
Initialization: 0.7%
Other: 1.0%
Total CPU: 208.5 seconds
=====================================
gnormi= 1.00184372 gnorms= 0.06496887 gnormp= 0.16610356 gnorm= 1.23291615
ecorri= -0.00426416 ecorrs= -0.17287583 ecorrp= -0.72504877 ecorr= -0.97206360
Reference coefficients greater than 0.0500000
=============================================
222222222002222220 0.9243511
22222222//022222\\ 0.1653240
222222222002222202 -0.1368877
222222220202222220 -0.1368872
2222222220022222/\ 0.1138642
22222222/\02222220 -0.1138640
2222222/20/22222\\ 0.1092401
2222222/\/\2222220 0.1059348
22222222/\022222/\ -0.0783410
2222222/20\2222220 -0.0512821
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 0.00184372 -0.00426416 0.96287474
Singles 0.06496887 -0.17287582 -0.37253024
Pairs 0.16610356 -0.72504876 -1.56240810
Total 1.23291615 -0.90218873 -0.97206360
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.86368402
Nuclear energy 212.10772655
Kinetic energy 279.13696954
One electron energy -797.06598303
Two electron energy 305.12250886
Virial quotient -1.00250335
Correlation energy -0.97206360
!RSPT2 STATE 1.1 Energy -279.835747619396
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000024
Dipole moment /Debye 0.00000000 0.00000000 0.00000060
!RSPT expec <1.1|H|1.1> -279.667121847605
Correlation energy -0.99057145
!RSPT3 STATE 1.1 Energy -279.854255471145
**********************************************************************************************************************************
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 * 6769.28 765.12 1222.72 1354.20 1338.36 1268.27 768.99 11.16 40.29 0.01
REAL TIME * 6841.47 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 Triplet
Number of electrons: 42
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 382 conf 858 CSFs
N elec internal: 27714 conf 104490 CSFs
N-1 el internal: 54486 conf 439650 CSFs
N-2 el internal: 36435 conf 566311 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: 31
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -278.69229255
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.61D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 439650
Number of internal configurations: 26326
Number of singly external configurations: 35090311
Number of doubly external configurations: 4222076
Total number of contracted configurations: 39338713
Total number of uncontracted configurations: 7672195107
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.46D-01 FXMAX= 0.54D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79897570
Zeroth-order valence energy: -14.64602071
Zeroth-order total energy: -138.33726986
First-order energy: -140.35502269
Diagonal Coupling coefficients finished. Storage:15574673 words, CPU-Time: 1.59 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 967071 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 1.07570781 -0.02271234 -278.71500489 -0.02271234 -0.91162280 0.76D-01 0.17D+00 9.80
2 1 1 1.24380762 -0.98636730 -279.67865985 -0.96365496 0.00122890 0.74D-04 0.83D-04 86.98
3 1 1 1.24330382 -0.98662958 -279.67892213 -0.00026228 -0.00031383 0.51D-06 0.99D-07 152.96
4 1 1 1.24335027 -0.98664485 -279.67893740 -0.00001527 0.00000288 0.13D-08 0.15D-08 219.48
5 1 1 1.24334957 -0.98664464 -279.67893719 0.00000021 -0.00000106 0.16D-10 0.36D-11 281.05
6 1 1 1.24334974 -0.98664469 -279.67893724 -0.00000005 0.00000001 0.62D-13 0.65D-13 345.03
Energies without level shift correction:
6 1 1 1.24334974 -0.91363976 -279.60593231
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00450094 0.00246103
Space S -0.18943716 0.07484880
Space P -0.71970166 0.16603991
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.4%
S 5.3% 6.9%
P 0.2% 84.4% 0.2%
Initialization: 0.6%
Other: 1.0%
Total CPU: 345.0 seconds
=====================================
gnormi= 1.00246103 gnorms= 0.07484880 gnormp= 0.16603991 gnorm= 1.24334974
ecorri= -0.00450094 ecorrs= -0.18943716 ecorrp= -0.71970166 ecorr= -0.98664469
Reference coefficients greater than 0.0500000
=============================================
222222222002222/2/ 0.6281582
222222/22/02222220 0.6281179
22222/2220/2222220 -0.1648570
222222/22/022222\/ -0.1598458
22222222//02222/2\ -0.1220531
22222222/\02222/2/ -0.1209995
222222222002222//2 0.1020002
222222/2/202222220 -0.1019944
222222220202222/2/ -0.0830853
222222/22/02222202 -0.0830795
2222222/\/\2222/2/ 0.0794349
222222/22\022222// 0.0715504
22222/2220/22222\/ 0.0689199
222222//2//22222\\ -0.0588143
22222/22//\2222220 0.0581674
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 0.00246103 -0.00450094 0.97692349
Singles 0.07484880 -0.18943716 -0.40914849
Pairs 0.16603991 -0.71970165 -1.55441968
Total 1.24334974 -0.91363975 -0.98664469
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.69229255
Nuclear energy 212.10772655
Kinetic energy 279.25063951
One electron energy -796.93630729
Two electron energy 305.14964350
Virial quotient -1.00153374
Correlation energy -0.98664469
!RSPT2 STATE 1.2 Energy -279.678937236841
Properties without orbital relaxation:
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00004991
Dipole moment /Debye 0.00000000 0.00000000 0.00012686
!RSPT expec <1.2|H|1.2> -279.495346330521
Correlation energy -0.99847671
!RSPT3 STATE 1.2 Energy -279.690769256479
**********************************************************************************************************************************
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 * 8063.58 1294.30 765.12 1222.72 1354.20 1338.36 1268.27 768.99 11.16 40.29 0.01
REAL TIME * 8149.03 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 Triplet
Number of electrons: 42
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 382 conf 858 CSFs
N elec internal: 27714 conf 104490 CSFs
N-1 el internal: 54486 conf 439650 CSFs
N-2 el internal: 36435 conf 566311 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: 31
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -278.67469362
1 -278.69229255
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.60D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 439650
Number of internal configurations: 26326
Number of singly external configurations: 35090311
Number of doubly external configurations: 4222076
Total number of contracted configurations: 39338713
Total number of uncontracted configurations: 7672195107
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.46D-01 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79897570
Zeroth-order valence energy: -14.63541728
Zeroth-order total energy: -138.32666643
First-order energy: -140.34802718
Diagonal Coupling coefficients finished. Storage:15574673 words, CPU-Time: 1.74 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 967071 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 2 1.07888241 -0.02366472 -278.69835834 -0.02366472 -0.91916277 0.79D-01 0.17D+00 13.95
2 1 2 1.24818177 -0.99631072 -279.67100434 -0.97264600 0.00093741 0.10D-03 0.87D-04 77.69
3 1 2 1.24757300 -0.99660659 -279.67130021 -0.00029587 -0.00035949 0.69D-06 0.13D-06 143.66
4 1 2 1.24762470 -0.99662382 -279.67131744 -0.00001723 0.00000254 0.26D-08 0.19D-08 212.86
5 1 2 1.24762408 -0.99662364 -279.67131726 0.00000018 -0.00000138 0.30D-10 0.70D-11 275.65
6 1 2 1.24762429 -0.99662370 -279.67131732 -0.00000006 0.00000001 0.21D-12 0.11D-12 338.22
Energies without level shift correction:
6 1 2 1.24762429 -0.92233642 -279.59703003
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00563523 0.00321963
Space S -0.19614876 0.07826051
Space P -0.72055243 0.16614414
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 2.8%
S 5.1% 6.9%
P 0.1% 83.3% 0.3%
Initialization: 0.7%
Other: 0.9%
Total CPU: 338.2 seconds
=====================================
gnormi= 1.00321963 gnorms= 0.07826051 gnormp= 0.16614414 gnorm= 1.24762429
ecorri= -0.00563523 ecorrs= -0.19614876 ecorrp= -0.72055243 ecorr= -0.99662370
Reference coefficients greater than 0.0500000
=============================================
222222222002222/2/ 0.6182502
222222/22/02222220 -0.6182501
222222/220/2222220 -0.1992253
22222/222/02222220 0.1660804
22222/222/022222\/ -0.1549740
222222222002222//2 0.0922451
22222222/\02222/2/ -0.0871657
22222/22/202222220 -0.0841992
222222220202222/2/ -0.0775840
22222222/0/2222/2\ -0.0768424
222222/2/202222220 0.0764764
2222222/\/\2222/2/ 0.0714548
222222/22/02222202 0.0706701
2222222/2/02222/2\ -0.0699271
222222/220/22222/\ 0.0636779
222222/2/\/2222220 0.0635809
222222/220/22222\/ 0.0621469
222222//2002222222 0.0617365
222222/22/022222/\ -0.0615752
222222/2\//2222220 -0.0608689
22222/222\022222// 0.0561467
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 0.00321963 -0.00563523 0.98444548
Singles 0.07826051 -0.19614875 -0.42389413
Pairs 0.16614414 -0.72055242 -1.55717505
Total 1.24762429 -0.92233640 -0.99662370
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.67469362
Nuclear energy 212.10772655
Kinetic energy 279.24843111
One electron energy -796.93025513
Two electron energy 305.15121126
Virial quotient -1.00151437
Correlation energy -0.99662370
!RSPT2 STATE 2.2 Energy -279.671317320083
Properties without orbital relaxation:
!RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 -0.09446288
Dipole moment /Debye 0.00000000 0.00000000 -0.24008497
!RSPT expec <2.2|H|2.2> -279.481529648882
Correlation energy -1.00662822
!RSPT3 STATE 2.2 Energy -279.681321839572
**********************************************************************************************************************************
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 * 9345.55 1281.97 1294.30 765.12 1222.72 1354.20 1338.36 1268.27 768.99 11.16 40.29
REAL TIME * 9442.77 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: 4 Triplet
Number of electrons: 42
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 364 conf 852 CSFs
N elec internal: 27714 conf 104490 CSFs
N-1 el internal: 54000 conf 438840 CSFs
N-2 el internal: 35002 conf 563227 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: 30
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -278.67469362
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.53D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 438840
Number of internal configurations: 26306
Number of singly external configurations: 35009616
Number of doubly external configurations: 4222076
Total number of contracted configurations: 39257998
Total number of uncontracted configurations: 7627942546
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.46D-01 FXMAX= 0.55D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79897570
Zeroth-order valence energy: -14.63541577
Zeroth-order total energy: -138.32666492
First-order energy: -140.34802870
Diagonal Coupling coefficients finished. Storage:15475596 words, CPU-Time: 1.75 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 963141 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 1.07888158 -0.02366447 -278.69835809 -0.02366447 -0.91916524 0.79D-01 0.17D+00 9.24
2 1 1 1.24817930 -0.99631090 -279.67100452 -0.97264643 0.00093918 0.10D-03 0.87D-04 82.06
3 1 1 1.24757043 -0.99660531 -279.67129893 -0.00029441 -0.00035814 0.69D-06 0.13D-06 154.08
4 1 1 1.24762201 -0.99662251 -279.67131613 -0.00001720 0.00000273 0.28D-08 0.19D-08 227.48
5 1 1 1.24762139 -0.99662234 -279.67131596 0.00000018 -0.00000140 0.32D-10 0.74D-11 292.89
6 1 1 1.24762160 -0.99662240 -279.67131602 -0.00000006 0.00000001 0.24D-12 0.12D-12 355.20
Energies without level shift correction:
6 1 1 1.24762160 -0.92233592 -279.59702954
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00563507 0.00321925
Space S -0.19614428 0.07825422
Space P -0.72055658 0.16614813
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.3%
S 5.0% 6.6%
P 0.1% 85.2% 0.2%
Initialization: 0.6%
Other: 0.8%
Total CPU: 355.2 seconds
=====================================
gnormi= 1.00321925 gnorms= 0.07825422 gnormp= 0.16614813 gnorm= 1.24762160
ecorri= -0.00563507 ecorrs= -0.19614428 ecorrp= -0.72055658 ecorr= -0.99662240
Reference coefficients greater than 0.0500000
=============================================
222222/2200222222/ 0.6182672
222222222/02222/20 -0.6182349
2222222220/2222/20 0.1992239
22222/22200222222/ 0.1660756
22222/22//0222222\ -0.1100045
22222/22\/0222222/ 0.1061380
222222/2//0222222\ -0.1003020
22222222//\2222/20 -0.0979087
22222/2220022222/2 0.0842005
2222222220/2222/\/ -0.0772828
222222222/02222/02 0.0765460
222222/222022222/0 0.0744756
222222222/02222/\/ 0.0700652
222222/2020222222/ -0.0696363
222222/22//22222\0 0.0691063
22222/22/\0222222/ -0.0671897
2222222/2202222/20 -0.0617347
222222//2\0222222/ 0.0606064
22222222/002222/22 0.0587024
222222222/02222\// 0.0558112
2222222/2//2222/\\ 0.0506991
2222222220/2222//\ 0.0500627
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 0.00321925 -0.00563507 0.98444453
Singles 0.07825422 -0.19614427 -0.42388412
Pairs 0.16614813 -0.72055657 -1.55718281
Total 1.24762160 -0.92233590 -0.99662240
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.67469362
Nuclear energy 212.10772655
Kinetic energy 279.24842205
One electron energy -796.93026570
Two electron energy 305.15122313
Virial quotient -1.00151440
Correlation energy -0.99662240
!RSPT2 STATE 1.4 Energy -279.671316017853
Properties without orbital relaxation:
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.09400310
Dipole moment /Debye 0.00000000 0.00000000 0.23891639
!RSPT expec <1.4|H|1.4> -279.481532201749
Correlation energy -1.00662924
!RSPT3 STATE 1.4 Energy -279.681322859546
**********************************************************************************************************************************
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 * 10618.13 1272.58 1281.97 1294.30 765.12 1222.72 1354.20 1338.36 1268.27 768.99 11.16
REAL TIME * 10727.02 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 Triplet
Number of electrons: 42
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 364 conf 852 CSFs
N elec internal: 27714 conf 104490 CSFs
N-1 el internal: 54000 conf 438840 CSFs
N-2 el internal: 35002 conf 563227 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: 30
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -278.64750836
1 -278.67469362
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.75D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 438840
Number of internal configurations: 26306
Number of singly external configurations: 35009616
Number of doubly external configurations: 4222076
Total number of contracted configurations: 39257998
Total number of uncontracted configurations: 7627942546
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.46D-01 FXMAX= 0.17D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79897570
Zeroth-order valence energy: -14.61020084
Zeroth-order total energy: -138.30144998
First-order energy: -140.34605838
Diagonal Coupling coefficients finished. Storage:15475596 words, CPU-Time: 1.28 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 963141 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 1.08759165 -0.02627750 -278.67378586 -0.02627750 -0.93599850 0.88D-01 0.17D+00 14.63
2 1 2 1.25709837 -1.01535861 -279.66286697 -0.98908111 0.00168617 0.98D-04 0.92D-04 84.58
3 1 2 1.25631031 -1.01560036 -279.66310872 -0.00024175 -0.00035404 0.64D-06 0.12D-06 149.35
4 1 2 1.25635847 -1.01561638 -279.66312474 -0.00001602 0.00000436 0.17D-08 0.19D-08 214.07
5 1 2 1.25635741 -1.01561606 -279.66312442 0.00000032 -0.00000126 0.23D-10 0.49D-11 286.72
6 1 2 1.25635760 -1.01561611 -279.66312447 -0.00000006 0.00000002 0.99D-13 0.97D-13 361.17
Energies without level shift correction:
6 1 2 1.25635760 -0.93870883 -279.58621719
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00630860 0.00385258
Space S -0.21088070 0.08624225
Space P -0.72151953 0.16626277
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 2.9%
S 4.8% 6.6%
P 0.1% 83.9% 0.2%
Initialization: 0.5%
Other: 0.9%
Total CPU: 361.2 seconds
=====================================
gnormi= 1.00385258 gnorms= 0.08624225 gnormp= 0.16626277 gnorm= 1.25635760
ecorri= -0.00630860 ecorrs= -0.21088070 ecorrp= -0.72151953 ecorr= -1.01561611
Reference coefficients greater than 0.0500000
=============================================
222222/2200222222/ 0.6327917
222222222/02222/20 0.6327899
222222222/02222/\/ 0.1241208
22222222//\2222/20 0.0942778
222222//2/0222222\ -0.0934641
222222/2/0/222222\ -0.0934211
2222222220/2222//\ -0.0934203
222222/2\/0222222/ -0.0913159
222222/2//0222222\ 0.0906788
222222/22/\22222/0 0.0871546
22222/22//0222222\ 0.0843407
2222222/2202222/20 0.0809419
2222222/2002222/22 -0.0809416
22222/2222022222/0 -0.0730421
22222/2220022222/2 0.0730414
22222/222//22222\0 -0.0680250
222222/22\/22222/0 -0.0662808
222222//2\0222222/ 0.0660896
222222/2020222222/ -0.0606508
222222222/02222/02 -0.0606506
22222/22/\0222222/ -0.0596378
222222/2/0\222222/ 0.0560127
222222/220022222/2 -0.0553179
22222222/202222/20 0.0553146
22222222/\/2222/20 -0.0539385
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 0.00385258 -0.00630860 1.00196518
Singles 0.08624225 -0.21088069 -0.45631580
Pairs 0.16626277 -0.72151952 -1.56126549
Total 1.25635760 -0.93870881 -1.01561611
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.64750836
Nuclear energy 212.10772655
Kinetic energy 279.25011219
One electron energy -796.90227261
Two electron energy 305.13142158
Virial quotient -1.00147900
Correlation energy -1.01561611
!RSPT2 STATE 2.4 Energy -279.663124474194
Properties without orbital relaxation:
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.00000985
Dipole moment /Debye 0.00000000 0.00000000 -0.00002503
!RSPT expec <2.4|H|2.4> -279.460043929764
Correlation energy -1.02083522
!RSPT3 STATE 2.4 Energy -279.668343588176
**********************************************************************************************************************************
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 * 11930.84 1312.70 1272.58 1281.97 1294.30 765.12 1222.72 1354.20 1338.36 1268.27 768.99
REAL TIME * 12051.84 SEC
DISK USED * 7.44 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -279.668343588176
RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
-279.66834359 -279.68132286 -279.68132184 -279.69076926 -279.85425547 -279.66909329 -279.68234419 -279.68233658
**********************************************************************************************************************************
Molpro calculation terminated
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