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CASPT3/Data/archive/pyrazine_cas9pt3_avtz_S0min_sa4_3B1u_3px.out

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data Martial
2022-03-16 12:56:46 +01:00
Working directory : /state/partition1/1195645/molpro.hW53PMHLZa/
Global scratch directory : /state/partition1/1195645/molpro.hW53PMHLZa/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition1/1195645/molpro.hW53PMHLZa/
id : irsamc
Nodes nprocs
compute-13-1.local 1
GA implementation: MPI file
GA implementation (serial work in mppx): MPI file
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
Variables initialized (1009), CPU time= 0.00 sec
***,pyrazine, CASPT3/aug-cc-pVTZ 1Ag,1B1u-3B1u calculation adding three 3px
memory,2000,m
file,2,pyrazine_sa4cas9_b1u.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
10
CC3/aug-cc-pVTZ S0 optimised geometry
N -0.00000000 0.00000000 -2.66620111
N 0.00000000 0.00000000 2.66620111
C -0.00000000 2.13188686 -1.31510863
C -0.00000000 -2.13188686 -1.31510863
C 0.00000000 2.13188686 1.31510863
C 0.00000000 -2.13188686 1.31510863
H -0.00000000 3.88751412 -2.35234226
H -0.00000000 -3.88751412 -2.35234226
H 0.00000000 3.88751412 2.35234226
H -0.00000000 -3.88751412 2.35234226}
BASIS=AVTZ
INT
{MULTI
occ,6,4,4,1,5,2,3,2
closed,6,0,4,0,5,0,3,0
wf,42,1,0
wf,42,5,0
state,3
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,42,1,0}
{RS3,shift=0.3
wf,42,5,0}
{RS3,shift=0.3
wf,42,5,0
state,1,2}
{RS3,shift=0.3
wf,42,5,0
state,1,3}
{RS3,shift=0.3,ipea=0.25
wf,42,1,0}
{RS3,shift=0.3,ipea=0.25
wf,42,5,0}
{RS3,shift=0.3,ipea=0.25
wf,42,5,0
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,42,5,0
state,1,3}
Commands initialized (810), CPU time= 0.01 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 * pyrazine, CASPT3/aug-cc-pVTZ 1Ag,1B1u-3B1u calculation adding three 3p
64 bit serial version DATE: 19-Jan-22 TIME: 11:12:10
**********************************************************************************************************************************
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 pyrazine_sa4cas9_b1u.wfu assigned. Implementation=df Size= 19.78 MB
PROGRAM * RESTART
Reading variables from file 2
_AVOGAD = 0.60221367D+24 1/MOL
_BOLTZ = 0.00000000
_JOULE = 0.00000000
_PLANCK = 0.00000000
_ENULL = 0.00000000
_AMU2AU = 1822.88839000
_EV = 0.03674932
_KJOULE = 0.00038088
_KJOULE/MOL = 0.00038088
_CM = 0.00000456
_CM-1 = 0.00000456
_DEB2SI = 0.00000000
_KCAL = 0.00159360
_KCAL/MOL = 0.00159360
_KELVIN = 0.00000317
_HERTZ = 0.00000000
_HZ = 0.00000000
_TOA = 0.52917721
_TOANG = 0.52917721
_TOCM = 0.21947463D+06 CM-1
_TODEBYE = 2.54158000
_TOE = 0.00000000
_TOEV = 27.21138505
_TOHERTZ = 0.65796839D+16 HZ
_TOHZ = 0.65796839D+16 HZ
_TOK = 0.31577504D+06 K
_TOKCAL = 627.50960000
_TOKELVIN = 0.31577504D+06 K
_TOKJ = 2625.50000000
_TOKJOULE = 2625.50000000
_TOKG = 0.00000000
_ANG = 1.88972612
_ANGSTROM = 1.88972612
_FNUC = 0.00000000
_BASIS = AVTZ
_ZUNIT = BOHR
_NELEC = 42.00000000
_PROGRAM = RS3
_DMX_SCF = 0.00000000
_DMY_SCF = 0.00000000
_DMZ_SCF = 0.00000000
_HOMO = 1.40000000
_EHOMO = -0.35778326
_LUMO = 2.20000000
_ELUMO = 0.09274428
_EMP2 = -263.50236153
_EMP3 = -263.49852480
_ENERGC(1:3) = -263.34439095 -263.27155395 -263.28057294
_ENERGR = -262.49626940
_ENERGU = -263.41899382
_ENERGY = -263.49852480
_ENERGY_METHOD = RS3
_ENERGY_BASIS = aug-cc-pVTZ
_ENERGY_AVRG = -262.60145766
_ENUC = 209.08204438
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2141.20000000
_STATUS = 1.00000000
_TROV = 1.00000000
_HMAT = -263.28057294
_VERSION = 0.20190010D+07
_DATE = 13-Nov-19
_LASTORB = MCSCF
_MACHINE = 64 bit serial version
_OUTPUT = /home/boggio/PYRAZINE/molpro.xml
_PGROUP = D2h
_TIME = 14:26:26
_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
_DMX_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMY_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMZ_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMX_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
_DMY_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
_DMZ_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 9 19.78 500 610 700 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 * 0.19 SEC
DISK USED * 31.26 MB
**********************************************************************************************************************************
SETTING GEOMTYP = XYZ
ZUNIT=BOHR
SETTING BASIS = AVTZ
Using spherical harmonics
Library entry N S aug-cc-pVTZ selected for orbital group 1
Library entry N P aug-cc-pVTZ selected for orbital group 1
Library entry N D aug-cc-pVTZ selected for orbital group 1
Library entry N F aug-cc-pVTZ selected for orbital group 1
Library entry C S aug-cc-pVTZ selected for orbital group 2
Library entry C P aug-cc-pVTZ selected for orbital group 2
Library entry C D aug-cc-pVTZ selected for orbital group 2
Library entry C 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 D2h
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 N 7.00 0.000000000 0.000000000 -2.666201110
2 N 7.00 0.000000000 0.000000000 2.666201110
3 C 6.00 0.000000000 2.131886860 -1.315108630
4 C 6.00 0.000000000 -2.131886860 -1.315108630
5 C 6.00 0.000000000 2.131886860 1.315108630
6 C 6.00 0.000000000 -2.131886860 1.315108630
7 H 1.00 0.000000000 3.887514120 -2.352342260
8 H 1.00 0.000000000 -3.887514120 -2.352342260
9 H 1.00 0.000000000 3.887514120 2.352342260
10 H 1.00 0.000000000 -3.887514120 2.352342260
Bond lengths in Bohr (Angstrom)
1-3 2.523963643 1-4 2.523963643 2-5 2.523963643 2-6 2.523963643 3-5 2.630217260
( 1.335624041) ( 1.335624041) ( 1.335624041) ( 1.335624041) ( 1.391851034)
3- 7 2.039137239 4- 6 2.630217260 4- 8 2.039137239 5- 9 2.039137239 6-10 2.039137239
( 1.079064957) ( 1.391851034) ( 1.079064957) ( 1.079064957) ( 1.079064957)
Bond angles
1-3-5 122.36465515 1-3-7 117.06053219 1-4-6 122.36465515 1-4-8 117.06053219
2- 5- 3 122.36465515 2- 5- 9 117.06053219 2- 6- 4 122.36465515 2- 6-10 117.06053219
3- 1- 4 115.27068970 3- 5- 9 120.57481266 4- 6-10 120.57481266 5- 2- 6 115.27068970
5-3-7 120.57481266 6-4-8 120.57481266
NUCLEAR CHARGE: 42
NUMBER OF PRIMITIVE AOS: 510
NUMBER OF SYMMETRY AOS: 448
NUMBER OF CONTRACTIONS: 368 ( 65Ag + 34B3u + 57B2u + 28B1g + 65B1u + 34B2g + 57B3g + 28Au )
NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au )
NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 0B3u + 1B2u + 0B1g + 2B1u + 0B2g + 1B3g + 0Au )
NUMBER OF VALENCE ORBITALS: 28 ( 6Ag + 2B3u + 5B2u + 1B1g + 6B1u + 2B2g + 5B3g + 1Au )
NUCLEAR REPULSION ENERGY 209.08204438
Eigenvalues of metric
1 0.528E-04 0.121E-03 0.410E-03 0.572E-03 0.901E-03 0.108E-02 0.147E-02 0.228E-02
2 0.245E-02 0.598E-02 0.144E-01 0.155E-01 0.213E-01 0.355E-01 0.490E-01 0.661E-01
3 0.150E-04 0.595E-04 0.636E-04 0.379E-03 0.601E-03 0.881E-03 0.101E-02 0.114E-02
4 0.267E-02 0.464E-02 0.790E-02 0.106E-01 0.472E-01 0.479E-01 0.808E-01 0.962E-01
5 0.412E-05 0.988E-05 0.162E-04 0.723E-04 0.175E-03 0.214E-03 0.397E-03 0.705E-03
6 0.428E-03 0.152E-02 0.297E-02 0.489E-02 0.616E-02 0.958E-02 0.159E-01 0.252E-01
7 0.617E-05 0.716E-05 0.924E-05 0.194E-04 0.123E-03 0.147E-03 0.269E-03 0.386E-03
8 0.412E-03 0.175E-02 0.289E-02 0.398E-02 0.827E-02 0.125E-01 0.141E-01 0.206E-01
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
2132.017 MB (compressed) written to integral file ( 64.7%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 294533122. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 10 SEGMENT LENGTH: 31999737 RECORD LENGTH: 524288
Memory used in sort: 32.56 MW
SORT1 READ 411987168. AND WROTE 294317339. INTEGRALS IN 847 RECORDS. CPU TIME: 12.95 SEC, REAL TIME: 15.37 SEC
SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.32 SEC, REAL TIME: 5.36 SEC
FILE SIZES: FILE 1: 2165.3 MBYTE, FILE 4: 3552.6 MBYTE, TOTAL: 5717.9 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 1556.10 500 700 610 900 950 970 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 19.78 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 43.09 42.95 0.01
REAL TIME * 48.24 SEC
DISK USED * 5.34 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: 18 ( 6 0 4 0 5 0 3 0 )
Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 )
Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 )
State symmetry 1
Number of active electrons: 6 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: 6 Spin symmetry=Singlet Space symmetry=5
Number of states: 3
Number of CSFs: 620 (1760 determinants, 7056 intermediate states)
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Wavefunction dump at record 2141.2
Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
Weight factors for state symmetry 1: 0.25000
Weight factors for state symmetry 2: 0.25000 0.25000 0.25000
Number of orbital rotations: 1291 ( 0 closed/active, 1028 closed/virtual, 0 active/active, 263 active/virtual )
Total number of variables: 8371
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 10 39 0 -262.60145766 -262.60145766 -0.00000000 0.00003637 0.00000001 0.00000002 0.18E-07 3.07
CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.11E-07)
Final energy: -262.60145766
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 1 1 s 0.99873
2.1 2.00000 0.00000 3 1 s 1.00056
3.1 2.00000 0.00000 1 2 s 0.65057 3 2 s 0.60646
4.1 2.00000 0.00000 1 2 s -0.51375 3 2 s 0.59460 3 1 py 0.33709 3 1 pz 0.49120
7 1 s 0.31377
5.1 2.00000 0.00000 1 1 pz 0.36152 3 1 py -0.48258 3 1 pz 0.46927 7 1 s -0.59175
7 3 s 0.27943
6.1 2.00000 0.00000 1 2 s -0.27775 1 1 pz 0.72644 3 1 pz -0.64360 7 1 s 0.40717
1.2 1.00000 0.00000 1 1 px 0.51064 3 1 px 0.61437
2.2 1.00000 0.00000 1 1 px 0.65738 1 4 px 0.64055 3 1 px -0.49266 3 4 px -0.53093
3.2 1.00000 0.00000 1 4 px 0.60659 3 1 px 0.40182 3 4 px -1.00622 7 3 px 0.28211
4.2 1.00000 0.00000 1 1 px -0.95275 1 3 px 0.67144 1 4 px 1.22168 3 4 px -0.60278
1.3 2.00000 0.00000 3 1 s 1.00101
2.3 2.00000 0.00000 1 1 py 0.28579 3 2 s 0.91430 7 1 s 0.31830
3.3 2.00000 0.00000 1 1 py -0.59864 3 1 py 0.42362 3 1 pz 0.71370
4.3 2.00000 0.00000 3 4 s 0.32487 3 1 py 0.61121 3 1 pz -0.54902 7 1 s 0.72942
7 3 s -0.43603
1.4 1.00000 0.00000 3 1 px 0.87375
1.5 2.00000 0.00000 1 1 s 0.99933
2.5 2.00000 0.00000 3 1 s 1.00060
3.5 2.00000 0.00000 1 2 s 0.79244 3 2 s 0.45149 7 3 s -0.28722
4.5 2.00000 0.00000 3 2 s 0.45541 3 4 s 0.32030 3 1 py 0.53828 7 1 s 0.81152
7 3 s -0.32681
5.5 2.00000 0.00000 1 2 s -0.37490 1 5 s -0.58605 1 1 pz 0.82644 3 2 s 0.35099
3 5 s 0.71311
1.6 1.00000 0.00000 1 1 px 0.72585 3 1 px 0.47002
2.6 1.00000 0.00000 1 1 px -0.81227 3 1 px 1.05420
1.7 2.00000 0.00000 3 1 s 1.00032
2.7 2.00000 0.00000 1 1 py 0.50746 1 3 py -0.30005 3 2 s 0.72441 3 5 s 0.29750
3 1 pz -0.36233 7 1 s 0.41428 7 3 s -0.53115
3.7 2.00000 0.00000 1 1 py -0.50309 3 5 s 0.29545 3 1 py 0.70295 7 1 s 0.75238
7 3 s -0.28419
1.8 1.00000 0.00000 3 1 px 0.77976 3 3 px 0.41628 3 4 px 2.14226
2.8 1.00000 0.00000 3 1 px -0.95366 3 3 px 0.66523 3 4 px 3.89983
CI Coefficients of symmetry 1
=============================
2000 2 20 00 0.93691441
2200 2 00 00 -0.12959976
2000 0 20 20 -0.11374968
2b00 a b0 a0 0.07496830
2a00 b a0 b0 0.07496830
2a00 b b0 a0 -0.06608951
2b00 a a0 b0 -0.06608951
ba00 2 ab 00 -0.06266283
ab00 2 ba 00 -0.06266283
2000 0 20 ba -0.05914639
2000 0 20 ab 0.05914639
a000 b 2a b0 0.05208037
b000 a 2b a0 0.05208037
Energy: -262.85074687
CI Coefficients of symmetry 5
=============================
2000 a 20 b0 0.60801441 -0.19881181 -0.20360213
2000 b 20 a0 -0.60801441 0.19881181 0.20360213
20b0 2 a0 00 0.01793461 0.50570846 -0.41711779
20a0 2 b0 00 -0.01793461 -0.50570846 0.41711779
2a00 2 b0 00 -0.30032066 -0.36433238 -0.45949809
2b00 2 a0 00 0.30032066 0.36433238 0.45949809
a200 2 b0 00 0.05488962 0.08041187 0.09347841
b200 2 a0 00 -0.05488962 -0.08041187 -0.09347841
bba0 2 a0 00 -0.00239284 0.07093581 -0.07343275
aab0 2 b0 00 -0.00239284 0.07093581 -0.07343275
200a 2 b0 00 -0.00113606 -0.01938474 -0.06950535
200b 2 a0 00 0.00113606 0.01938474 0.06950535
20a0 2 0b 00 0.00780904 0.06392104 -0.04048172
20b0 2 0a 00 -0.00780904 -0.06392104 0.04048172
bb00 a 20 a0 -0.06319835 -0.00160612 0.00048581
aa00 b 20 b0 -0.06319835 -0.00160612 0.00048581
22b0 0 a0 00 -0.01998213 -0.06296593 0.01646277
22a0 0 b0 00 0.01998213 0.06296593 -0.01646277
a0b0 b 20 a0 -0.00887849 0.06246348 -0.03693080
b0a0 a 20 b0 -0.00887849 0.06246348 -0.03693080
2000 a 20 0b 0.01912006 -0.05672954 -0.06182860
2000 b 20 0a -0.01912006 0.05672954 0.06182860
ab00 b 20 a0 0.06159640 0.02959257 0.03336155
ba00 a 20 b0 0.06159640 0.02959257 0.03336155
2a00 0 b0 20 -0.02096334 0.05028634 0.05802386
2b00 0 a0 20 0.02096334 -0.05028634 -0.05802386
2000 b ab a0 -0.00342330 0.01565384 0.05674812
2000 a ba b0 -0.00342330 0.01565384 0.05674812
a000 2 b0 20 -0.05460020 0.02211124 0.03320050
b000 2 a0 20 0.05460020 -0.02211124 -0.03320050
2200 b 00 a0 0.05110830 -0.04222234 -0.05247826
2200 a 00 b0 -0.05110830 0.04222234 0.05247826
aba0 2 b0 00 0.00360051 -0.03815780 0.05075976
bab0 2 a0 00 0.00360051 -0.03815780 0.05075976
Energy: -262.55516429 -262.50365009 -262.49626940
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -262.850746865680
Nuclear energy 209.08204438
Kinetic energy 263.00182040
One electron energy -770.32760313
Two electron energy 298.39481189
Virial ratio 1.99942558
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
Results for state 1.5
=====================
!MCSCF STATE 1.5 Energy -262.555164287330
Nuclear energy 209.08204438
Kinetic energy 262.70935526
One electron energy -767.85988785
Two electron energy 296.22267918
Virial ratio 1.99941307
!MCSCF STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
Results for state 2.5
=====================
!MCSCF STATE 2.5 Energy -262.503650091449
Nuclear energy 209.08204438
Kinetic energy 262.03225262
One electron energy -763.87192699
Two electron energy 292.28623252
Virial ratio 2.00179901
!MCSCF STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
Results for state 3.5
=====================
!MCSCF STATE 3.5 Energy -262.496269398876
Nuclear energy 209.08204438
Kinetic energy 262.75197301
One electron energy -767.90641715
Two electron energy 296.32810338
Virial ratio 1.99902683
!MCSCF STATE 3.5 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
State-averaged charge density matrix saved on record 2141.2 (density set 1)
No non-zero expectation values
Transition values: (only non-zero values with the ground state are shown)
!MCSCF trans <1.1|DMZ|1.5> 0.801000018327 au = 2.035805626580 Debye
!MCSCF trans <1.1|DMZ|2.5> -0.623567185812 au = -1.584845888115 Debye
!MCSCF trans <1.1|DMZ|3.5> -1.670304570124 au = -4.245212689336 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -15.63294 1 1 s 0.99873
2.1 2.00000 -11.31760 3 1 s 1.00056
3.1 2.00000 -1.34814 1 2 s 0.65057 3 2 s 0.60646
4.1 2.00000 -0.93829 1 2 s -0.51375 3 2 s 0.59460 3 1 py 0.33709 3 1 pz 0.49120
7 1 s 0.31377
5.1 2.00000 -0.76288 1 1 pz 0.36152 3 1 py -0.48258 3 1 pz 0.46927 7 1 s -0.59175
7 3 s 0.27943
6.1 2.00000 -0.44905 1 2 s -0.27775 1 1 pz 0.72644 3 1 pz -0.64360 7 1 s 0.40717
1.2 1.93014 -0.58051 1 1 px 0.51064 3 1 px 0.61437
2.2 0.31371 0.01473 1 1 px 0.65738 1 4 px 0.64055 3 1 px -0.49266 3 4 px -0.53093
3.2 0.25711 0.07096 1 4 px 0.60659 3 1 px 0.40182 3 4 px -1.00622 7 3 px 0.28211
4.2 0.01284 0.46822 1 1 px -0.95275 1 3 px 0.67144 1 4 px 1.22168 3 4 px -0.60278
1.3 2.00000 -11.31764 3 1 s 1.00101
2.3 2.00000 -1.08757 1 1 py 0.28579 3 2 s 0.91430 7 1 s 0.31830
3.3 2.00000 -0.74286 1 1 py -0.59864 3 1 py 0.42362 3 1 pz 0.71370
4.3 2.00000 -0.64290 3 4 s 0.32487 3 1 py 0.61121 3 1 pz -0.54902 7 1 s 0.72942
7 3 s -0.43603
1.4 1.67207 -0.35137 3 1 px 0.87375
1.5 2.00000 -15.63295 1 1 s 0.99933
2.5 2.00000 -11.31640 3 1 s 1.00060
3.5 2.00000 -1.25964 1 2 s 0.79244 3 2 s 0.45149 7 3 s -0.28722
4.5 2.00000 -0.70746 3 2 s 0.45541 3 4 s 0.32030 3 1 py 0.53828 7 1 s 0.81152
7 3 s -0.32681
5.5 2.00000 -0.54025 1 2 s -0.37490 1 5 s -0.58605 1 1 pz 0.82644 3 2 s 0.35099
3 5 s 0.71311
1.6 1.45998 -0.40157 1 1 px 0.72585 3 1 px 0.47002
2.6 0.04011 0.34586 1 1 px -0.81227 3 1 px 1.05420
1.7 2.00000 -11.31640 3 1 s 1.00032
2.7 2.00000 -0.92541 1 1 py 0.50746 1 3 py -0.30005 3 2 s 0.72441 3 5 s 0.29750
3 1 pz -0.36233 7 1 s 0.41428 7 3 s -0.53115
3.7 2.00000 -0.58357 1 1 py -0.50309 3 5 s 0.29545 3 1 py 0.70295 7 1 s 0.75238
7 3 s -0.28419
1.8 0.29377 0.05359 3 1 px 0.77976 3 3 px 0.41628 3 4 px 2.14226
2.8 0.02028 0.27394 3 1 px -0.95366 3 3 px 0.66523 3 4 px 3.89983
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
=============================
2000 2 20 00 0.93691441
2200 2 00 00 -0.12959976
2000 0 20 20 -0.11374968
2b00 a b0 a0 0.07496830
2a00 b a0 b0 0.07496830
2a00 b b0 a0 -0.06608951
2b00 a a0 b0 -0.06608951
ba00 2 ab 00 -0.06266283
ab00 2 ba 00 -0.06266283
2000 0 20 ba -0.05914639
2000 0 20 ab 0.05914639
a000 b 2a b0 0.05208037
b000 a 2b a0 0.05208037
Energy: -262.85074687
CI Coefficients of symmetry 5
=============================
2000 a 20 b0 0.60801441 -0.19881181 -0.20360213
2000 b 20 a0 -0.60801441 0.19881181 0.20360213
20b0 2 a0 00 0.01793461 0.50570846 -0.41711779
20a0 2 b0 00 -0.01793461 -0.50570846 0.41711779
2a00 2 b0 00 -0.30032066 -0.36433238 -0.45949809
2b00 2 a0 00 0.30032066 0.36433238 0.45949809
a200 2 b0 00 0.05488962 0.08041187 0.09347841
b200 2 a0 00 -0.05488962 -0.08041187 -0.09347841
bba0 2 a0 00 -0.00239284 0.07093581 -0.07343275
aab0 2 b0 00 -0.00239284 0.07093581 -0.07343275
200a 2 b0 00 -0.00113606 -0.01938474 -0.06950535
200b 2 a0 00 0.00113606 0.01938474 0.06950535
20a0 2 0b 00 0.00780904 0.06392104 -0.04048172
20b0 2 0a 00 -0.00780904 -0.06392104 0.04048172
bb00 a 20 a0 -0.06319835 -0.00160612 0.00048581
aa00 b 20 b0 -0.06319835 -0.00160612 0.00048581
22b0 0 a0 00 -0.01998213 -0.06296593 0.01646277
22a0 0 b0 00 0.01998213 0.06296593 -0.01646277
a0b0 b 20 a0 -0.00887849 0.06246348 -0.03693080
b0a0 a 20 b0 -0.00887849 0.06246348 -0.03693080
2000 a 20 0b 0.01912006 -0.05672954 -0.06182860
2000 b 20 0a -0.01912006 0.05672954 0.06182860
ab00 b 20 a0 0.06159640 0.02959257 0.03336155
ba00 a 20 b0 0.06159640 0.02959257 0.03336155
2a00 0 b0 20 -0.02096334 0.05028634 0.05802386
2b00 0 a0 20 0.02096334 -0.05028634 -0.05802386
2000 b ab a0 -0.00342330 0.01565384 0.05674812
2000 a ba b0 -0.00342330 0.01565384 0.05674812
a000 2 b0 20 -0.05460020 0.02211124 0.03320050
b000 2 a0 20 0.05460020 -0.02211124 -0.03320050
2200 b 00 a0 0.05110830 -0.04222234 -0.05247826
2200 a 00 b0 -0.05110830 0.04222234 0.05247826
aba0 2 b0 00 0.00360051 -0.03815780 0.05075976
bab0 2 a0 00 0.00360051 -0.03815780 0.05075976
Energy: -262.55516429 -262.50365009 -262.49626940
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1630.90 500 700 610 900 950 970 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 19.78 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 48.44 5.35 42.95 0.01
REAL TIME * 54.13 SEC
DISK USED * 5.34 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: 7
Maximum number of spin couplings: 132
Reference space: 426 conf 672 CSFs
N elec internal: 255948 conf 986832 CSFs
N-1 el internal: 172722 conf 1022586 CSFs
N-2 el internal: 44034 conf 347394 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: 12
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 )
Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 2.02 sec, npass= 1 Memory used: 4.18 MW
Number of p-space configurations: 4
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -262.85074687
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.66D-06
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1022586
Number of internal configurations: 229180
Number of singly external configurations: 31375670
Number of doubly external configurations: 3216211
Total number of contracted configurations: 34821061
Total number of uncontracted configurations: 2734083070
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.20D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 209.08204438
Core energy: -321.97487544
Zeroth-order valence energy: -20.95971735
Zeroth-order total energy: -133.85254841
First-order energy: -128.99819845
Diagonal Coupling coefficients finished. Storage:92485025 words, CPU-Time: 4.50 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4560510 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 1.07597071 -0.02279121 -262.87353808 -0.02279121 -0.88636453 0.76D-01 0.17D+00 76.26
2 1 1 1.24067570 -0.94453872 -263.79528559 -0.92174751 0.00558474 0.35D-03 0.35D-03 114.70
3 1 1 1.23396107 -0.94411390 -263.79486077 0.00042482 -0.00098236 0.61D-05 0.26D-05 153.01
4 1 1 1.23430451 -0.94423478 -263.79498164 -0.00012088 0.00008014 0.70D-07 0.88D-07 191.22
5 1 1 1.23428451 -0.94422910 -263.79497597 0.00000567 -0.00001338 0.29D-08 0.12D-08 229.33
6 1 1 1.23428689 -0.94422983 -263.79497669 -0.00000072 0.00000145 0.46D-10 0.62D-10 267.35
7 1 1 1.23428669 -0.94422977 -263.79497663 0.00000006 -0.00000026 0.26D-11 0.12D-11 305.30
Energies without level shift correction:
7 1 1 1.23428669 -0.87394376 -263.72469062
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00590759 0.00270301
Space S -0.18026682 0.07068538
Space P -0.68776936 0.16089830
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 20.3%
S 18.3% 11.5%
P 0.1% 43.9% 0.1%
Initialization: 3.0%
Other: 2.7%
Total CPU: 305.3 seconds
=====================================
gnormi= 1.00270301 gnorms= 0.07068538 gnormp= 0.16089830 gnorm= 1.23428669
ecorri= -0.00590759 ecorrs= -0.18026682 ecorrp= -0.68776936 ecorr= -0.94422977
Reference coefficients greater than 0.0500000
=============================================
222220002222222202200 0.9369144
22222/00222\222/022\0 0.1410576
222222002222222002200 -0.1296007
222220002220222202220 -0.1137495
2222/000222\2222/22\0 0.0864659
2222200022202222022/\ 0.0836454
2222//002222222\\2200 0.0807184
2222/\002222222/\2200 0.0787230
22222/00222\222/0220\ -0.0705189
22222/0\2222222002200 0.0697763
222220/0222\222/022\0 -0.0546295
2222/000222\2222/220\ -0.0508433
22222/\02222222002200 0.0500190
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
61 2.8 1.8 14.5 14.5 1 1 1 0.05743266
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 0.00270301 -0.00590759 0.93146441
Singles 0.07068538 -0.18026683 -0.38952919
Pairs 0.16089830 -0.68776938 -1.48616499
Total 1.23428669 -0.87394380 -0.94422977
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -262.85074687
Nuclear energy 209.08204438
Kinetic energy 263.28467524
One electron energy -769.22747112
Two electron energy 296.35045011
Virial quotient -1.00193821
Correlation energy -0.94422977
!RSPT2 STATE 1.1 Energy -263.794976633005
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <1.1|H|1.1> -263.630864244460
Correlation energy -0.96288855
!RSPT3 STATE 1.1 Energy -263.813635411300
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1630.90 500 700 610 900 950 970 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 19.78 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 5594.90 5546.46 5.35 42.95 0.01
REAL TIME * 5616.52 SEC
DISK USED * 5.34 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: 5 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 382 conf 620 CSFs
N elec internal: 247758 conf 969882 CSFs
N-1 el internal: 162024 conf 1013778 CSFs
N-2 el internal: 40398 conf 343950 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: 12
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 )
Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 8
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -262.55516429
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.14D-03
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1013778
Number of internal configurations: 224190
Number of singly external configurations: 31121969
Number of doubly external configurations: 3216211
Total number of contracted configurations: 34562370
Total number of uncontracted configurations: 2706463265
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.17D-01 FXMAX= 0.95D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 209.08204438
Core energy: -321.97487544
Zeroth-order valence energy: -21.93305313
Zeroth-order total energy: -134.82588419
First-order energy: -127.72928010
Diagonal Coupling coefficients finished. Storage:89339786 words, CPU-Time: 4.40 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4431130 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 1.09668955 -0.02900687 -262.58417115 -0.02900687 -0.91196386 0.97D-01 0.17D+00 88.71
2 1 1 1.26424055 -0.99217766 -263.54734195 -0.96317079 0.00227182 0.15D-03 0.31D-03 126.52
3 1 1 1.26303175 -0.99295889 -263.54812318 -0.00078123 -0.00089352 0.64D-05 0.12D-05 164.12
4 1 1 1.26313898 -0.99300491 -263.54816920 -0.00004602 0.00003396 0.34D-07 0.11D-06 201.54
5 1 1 1.26313951 -0.99300534 -263.54816963 -0.00000043 -0.00001177 0.43D-08 0.70D-09 238.95
6 1 1 1.26314053 -0.99300565 -263.54816994 -0.00000031 0.00000063 0.34D-10 0.11D-09 276.38
Energies without level shift correction:
6 1 1 1.26314053 -0.91406349 -263.46922778
Energy contributions for state 1.5:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00810565 0.00392378
Space S -0.21611149 0.09488011
Space P -0.68984635 0.16433664
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 28.0%
S 16.8% 10.3%
P 0.1% 39.8% 0.1%
Initialization: 2.4%
Other: 2.5%
Total CPU: 276.4 seconds
=====================================
gnormi= 1.00392378 gnorms= 0.09488011 gnormp= 0.16433664 gnorm= 1.26314053
ecorri= -0.00810565 ecorrs= -0.21611149 ecorrp= -0.68984635 ecorr= -0.99300565
Reference coefficients greater than 0.0500000
=============================================
22222000222/2222022\0 0.8598626
22222/002222222\02200 -0.4247170
2222//00222\2222022\0 -0.1094627
2222/2002222222\02200 0.0776258
2222/0002222222\02220 -0.0772162
22222200222/2220022\0 -0.0722780
2222/\00222/2222022\0 -0.0599942
222220/022202222\2200 -0.0593575
2222//00222/222\\22\0 0.0582321
22222/0022202222\2200 0.0557099
22222/0\222/2220022\0 0.0548329
22220200222/2222022\0 -0.0543628
RESULTS FOR STATE 1.5
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00392378 -0.00810565 0.97539399
Singles 0.09488011 -0.21611144 -0.46955143
Pairs 0.16433664 -0.68984613 -1.49884821
Total 1.26314053 -0.91406322 -0.99300565
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -262.55516429
Nuclear energy 209.08204438
Kinetic energy 263.21112954
One electron energy -767.35788561
Two electron energy 294.72767130
Virial quotient -1.00128049
Correlation energy -0.99300565
!RSPT2 STATE 1.5 Energy -263.548169936427
Properties without orbital relaxation:
!RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <1.5|H|1.5> -263.344390944806
Correlation energy -0.99690401
!RSPT3 STATE 1.5 Energy -263.552068295305
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1630.90 500 700 610 900 950 970 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 19.78 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 10919.99 5325.09 5546.46 5.35 42.95 0.01
REAL TIME * 10955.16 SEC
DISK USED * 5.34 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: 5 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 382 conf 620 CSFs
N elec internal: 247758 conf 969882 CSFs
N-1 el internal: 162024 conf 1013778 CSFs
N-2 el internal: 40398 conf 343950 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: 12
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 )
Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 8
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -262.50365009
1 -262.55516429
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.67D-04
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1013778
Number of internal configurations: 224190
Number of singly external configurations: 31121969
Number of doubly external configurations: 3216211
Total number of contracted configurations: 34562370
Total number of uncontracted configurations: 2706463265
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.22D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 209.08204438
Core energy: -321.97487544
Zeroth-order valence energy: -24.33434104
Zeroth-order total energy: -137.22717211
First-order energy: -125.27647799
Diagonal Coupling coefficients finished. Storage:89339786 words, CPU-Time: 4.38 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4431130 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 1.08695989 -0.02608797 -262.52973806 -0.02608797 -0.85174226 0.87D-01 0.15D+00 351.25
2 1 2 1.24494524 -0.94465988 -263.44830997 -0.91857191 -0.00263658 0.16D-03 0.20D-03 389.18
3 1 2 1.25040846 -0.94727620 -263.45092629 -0.00261632 -0.00051714 0.27D-05 0.70D-06 426.94
4 1 2 1.25067730 -0.94736418 -263.45101427 -0.00008798 -0.00001931 0.25D-07 0.37D-07 464.54
5 1 2 1.25068983 -0.94736808 -263.45101817 -0.00000390 -0.00000555 0.18D-08 0.56D-09 502.09
6 1 2 1.25069152 -0.94736858 -263.45101867 -0.00000051 -0.00000038 0.41D-10 0.43D-10 539.58
7 1 2 1.25069175 -0.94736865 -263.45101874 -0.00000007 -0.00000011 0.29D-11 0.14D-11 577.03
Energies without level shift correction:
7 1 2 1.25069175 -0.87216113 -263.37581122
Energy contributions for state 1.5:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00873444 0.00420973
Space S -0.20058827 0.08942065
Space P -0.66283842 0.15706137
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 58.9%
S 9.5% 5.9%
P 0.0% 23.0% 0.1%
Initialization: 1.1%
Other: 1.4%
Total CPU: 577.0 seconds
=====================================
gnormi= 1.00420973 gnorms= 0.08942065 gnormp= 0.15706137 gnorm= 1.25069175
ecorri= -0.00873444 ecorrs= -0.20058827 ecorrp= -0.66283842 ecorr= -0.94736865
Reference coefficients greater than 0.0500000
=============================================
222220/02222222\02200 0.7151503
22222/002222222\02200 0.5152759
22222000222/2222022\0 0.2811766
2222//\02222222\02200 -0.1228585
2222/2002222222\02200 -0.1137260
222220/022222220\2200 -0.0903949
2222/0\0222/2222022\0 0.0897318
222222/02220222\02200 -0.0890460
22222000222/22220220\ 0.0802326
22222/002220222\02220 -0.0711197
222220/022202222\2200 0.0679422
22222/0022202222\2200 0.0670671
222220/02220222\02220 -0.0643627
222202/02222222\02200 -0.0623492
2222/0/0222\2222022\0 0.0609532
22222200222/2220022\0 -0.0597148
2222/\00222/2222022\0 0.0575826
222220/02220222\022/\ 0.0551785
22222//0222\2220022\0 -0.0520623
2222/0/0222\222\/22\0 -0.0506756
RESULTS FOR STATE 2.5
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00420973 -0.00873444 0.92839336
Singles 0.08942065 -0.20058826 -0.43577047
Pairs 0.15706137 -0.66283839 -1.43999154
Total 1.25069175 -0.87216108 -0.94736865
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -262.50365009
Nuclear energy 209.08204438
Kinetic energy 262.94705384
One electron energy -764.18523693
Two electron energy 291.65217381
Virial quotient -1.00191660
Correlation energy -0.94736865
!RSPT2 STATE 2.5 Energy -263.451018743933
Properties without orbital relaxation:
!RSPT2 STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <2.5|H|2.5> -263.271553948680
Correlation energy -0.96041104
!RSPT3 STATE 2.5 Energy -263.464061128935
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1630.90 500 700 610 900 950 970 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 19.78 500 610 700 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 * 16545.53 5625.54 5325.09 5546.46 5.35 42.95 0.01
REAL TIME * 16595.52 SEC
DISK USED * 5.34 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 3
Number of reference states: 1 Roots: 3
Reference symmetry: 5 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 382 conf 620 CSFs
N elec internal: 247758 conf 969882 CSFs
N-1 el internal: 162024 conf 1013778 CSFs
N-2 el internal: 40398 conf 343950 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: 12
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 )
Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 8
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -262.49626940
2 -262.50365009
1 -262.55516429
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.45D-05
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1013778
Number of internal configurations: 224190
Number of singly external configurations: 31121969
Number of doubly external configurations: 3216211
Total number of contracted configurations: 34562370
Total number of uncontracted configurations: 2706463265
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.35D-01 FXMAX= 0.33D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 209.08204438
Core energy: -321.97487544
Zeroth-order valence energy: -21.77975801
Zeroth-order total energy: -134.67258908
First-order energy: -127.82368032
Diagonal Coupling coefficients finished. Storage:89339786 words, CPU-Time: 4.38 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4431130 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 3 1.10879625 -0.03263887 -262.52890827 -0.03263887 -0.91768842 0.11D+00 0.17D+00 224.59
2 1 3 1.27900685 -1.00538225 -263.50165165 -0.97274337 -0.00046403 0.13D-03 0.27D-03 262.52
3 1 3 1.27779012 -1.00604933 -263.50231873 -0.00066708 -0.00080984 0.53D-05 0.89D-06 300.15
4 1 3 1.27788956 -1.00609102 -263.50236042 -0.00004169 0.00001392 0.27D-07 0.10D-06 337.69
5 1 3 1.27789134 -1.00609182 -263.50236121 -0.00000079 -0.00001004 0.51D-08 0.66D-09 375.09
6 1 3 1.27789237 -1.00609213 -263.50236153 -0.00000031 0.00000034 0.37D-10 0.17D-09 412.56
Energies without level shift correction:
6 1 3 1.27789237 -0.92272442 -263.41899382
Energy contributions for state 1.5:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00805318 0.00413462
Space S -0.22526384 0.10934012
Space P -0.68940739 0.16441763
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 51.7%
S 11.2% 6.9%
P 0.1% 26.7% 0.1%
Initialization: 1.6%
Other: 1.7%
Total CPU: 412.6 seconds
=====================================
gnormi= 1.00413462 gnorms= 0.10934012 gnormp= 0.16441763 gnorm= 1.27789237
ecorri= -0.00805318 ecorrs= -0.22526384 ecorrp= -0.68940739 ecorr= -1.00609213
Reference coefficients greater than 0.0500000
=============================================
22222/002222222\02200 0.6498285
222220/02222222\02200 -0.5898937
22222000222/2222022\0 0.2879369
2222/2002222222\02200 -0.1321995
2222//\02222222\02200 0.1271885
2222200/2222222\02200 0.0982956
22222000222/222\/22\0 -0.0902171
22222000222/22220220\ 0.0874388
22222/002220222\02220 -0.0820574
22222200222/2220022\0 -0.0742152
2222/\00222/2222022\0 0.0672092
2222200/22222220\2200 -0.0630751
2222/0\0222/2222022\0 -0.0626896
22222/0022202222\2200 0.0616713
222220/022202222\2200 -0.0603325
222220/02220222\02220 0.0597172
222220/022222220\2200 0.0572484
RESULTS FOR STATE 3.5
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00413462 -0.00805318 0.98853027
Singles 0.10934012 -0.22526380 -0.49123260
Pairs 0.16441763 -0.68940717 -1.50338980
Total 1.27789237 -0.92272415 -1.00609213
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -262.49626940
Nuclear energy 209.08204438
Kinetic energy 263.31874119
One electron energy -767.42230597
Two electron energy 294.83790007
Virial quotient -1.00069733
Correlation energy -1.00609213
!RSPT2 STATE 3.5 Energy -263.502361526879
Properties without orbital relaxation:
!RSPT2 STATE 3.5 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <3.5|H|3.5> -263.280572940852
Correlation energy -1.00225540
!RSPT3 STATE 3.5 Energy -263.498524803610
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1630.90 500 700 610 900 950 970 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 19.78 500 610 700 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 * 22001.73 5456.20 5625.54 5325.09 5546.46 5.35 42.95 0.01
REAL TIME * 22065.01 SEC
DISK USED * 5.34 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: 7
Maximum number of spin couplings: 132
Reference space: 426 conf 672 CSFs
N elec internal: 255948 conf 986832 CSFs
N-1 el internal: 172722 conf 1022586 CSFs
N-2 el internal: 44034 conf 347394 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: 12
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 )
Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 )
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: 4
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -262.85074687
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.66D-06
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1022586
Number of internal configurations: 229180
Number of singly external configurations: 31375670
Number of doubly external configurations: 3216211
Total number of contracted configurations: 34821061
Total number of uncontracted configurations: 2734083070
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.20D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 209.08204438
Core energy: -321.97487544
Zeroth-order valence energy: -13.58085577
Zeroth-order total energy: -126.47368683
First-order energy: -136.37706003
Diagonal Coupling coefficients finished. Storage:92485025 words, CPU-Time: 4.49 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4560510 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 1.07083366 -0.02125010 -262.87199696 -0.02125010 -0.88046165 0.71D-01 0.17D+00 73.56
2 1 1 1.23540665 -0.93763853 -263.78838539 -0.91638843 0.00521602 0.26D-03 0.33D-03 111.92
3 1 1 1.22883066 -0.93714530 -263.78789217 0.00049322 -0.00091455 0.50D-05 0.22D-05 150.05
4 1 1 1.22914432 -0.93725518 -263.78800205 -0.00010988 0.00007220 0.52D-07 0.74D-07 188.05
5 1 1 1.22912728 -0.93725035 -263.78799721 0.00000483 -0.00001199 0.22D-08 0.97D-09 226.02
6 1 1 1.22912919 -0.93725093 -263.78799779 -0.00000058 0.00000127 0.35D-10 0.48D-10 263.87
7 1 1 1.22912903 -0.93725088 -263.78799775 0.00000005 -0.00000023 0.19D-11 0.87D-12 301.74
Energies without level shift correction:
7 1 1 1.22912903 -0.86851217 -263.71925904
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00577305 0.00255695
Space S -0.17604059 0.06636980
Space P -0.68669853 0.16020228
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 20.5%
S 18.4% 11.6%
P 0.1% 44.2% 0.1%
Initialization: 2.2%
Other: 2.7%
Total CPU: 301.7 seconds
=====================================
gnormi= 1.00255695 gnorms= 0.06636980 gnormp= 0.16020228 gnorm= 1.22912903
ecorri= -0.00577305 ecorrs= -0.17604059 ecorrp= -0.68669853 ecorr= -0.93725088
Reference coefficients greater than 0.0500000
=============================================
222220002222222202200 0.9369144
22222/00222\222/022\0 0.1410576
222222002222222002200 -0.1296007
222220002220222202220 -0.1137495
2222/000222\2222/22\0 0.0864659
2222200022202222022/\ 0.0836454
2222//002222222\\2200 0.0807184
2222/\002222222/\2200 0.0787230
22222/00222\222/0220\ -0.0705189
22222/0\2222222002200 0.0697763
222220/0222\222/022\0 -0.0546295
2222/000222\2222/220\ -0.0508433
22222/\02222222002200 0.0500190
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 0.00255695 -0.00577305 0.92479099
Singles 0.06636980 -0.17604060 -0.37994678
Pairs 0.16020228 -0.68669855 -1.48209509
Total 1.22912903 -0.86851221 -0.93725088
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -262.85074687
Nuclear energy 209.08204438
Kinetic energy 263.32337959
One electron energy -769.34674348
Two electron energy 296.47670136
Virial quotient -1.00176444
Correlation energy -0.93725088
!RSPT2 STATE 1.1 Energy -263.787997747416
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <1.1|H|1.1> -263.634139225708
Correlation energy -0.96289033
!RSPT3 STATE 1.1 Energy -263.813637194466
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1630.90 500 700 610 900 950 970 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 19.78 500 610 700 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 * 27544.72 5542.99 5456.20 5625.54 5325.09 5546.46 5.35 42.95 0.01
REAL TIME * 27622.97 SEC
DISK USED * 5.34 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: 5 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 382 conf 620 CSFs
N elec internal: 247758 conf 969882 CSFs
N-1 el internal: 162024 conf 1013778 CSFs
N-2 el internal: 40398 conf 343950 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: 12
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 )
Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 8
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -262.55516429
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.14D-03
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1013778
Number of internal configurations: 224190
Number of singly external configurations: 31121969
Number of doubly external configurations: 3216211
Total number of contracted configurations: 34562370
Total number of uncontracted configurations: 2706463265
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.17D-01 FXMAX= 0.95D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 209.08204438
Core energy: -321.97487544
Zeroth-order valence energy: -14.81145648
Zeroth-order total energy: -127.70428755
First-order energy: -134.85087674
Diagonal Coupling coefficients finished. Storage:89339786 words, CPU-Time: 4.37 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4431130 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 1.08224443 -0.02467333 -262.57983762 -0.02467333 -0.89495584 0.82D-01 0.16D+00 88.74
2 1 1 1.24654510 -0.96985638 -263.52502067 -0.94518305 0.00213810 0.12D-03 0.25D-03 126.62
3 1 1 1.24529580 -0.97048738 -263.52565167 -0.00063100 -0.00077400 0.41D-05 0.86D-06 164.37
4 1 1 1.24539201 -0.97052698 -263.52569127 -0.00003960 0.00002885 0.20D-07 0.55D-07 202.09
5 1 1 1.24538977 -0.97052648 -263.52569077 0.00000050 -0.00000890 0.16D-08 0.35D-09 239.63
6 1 1 1.24539062 -0.97052674 -263.52569103 -0.00000026 0.00000047 0.12D-10 0.31D-10 277.13
Energies without level shift correction:
6 1 1 1.24539062 -0.89690956 -263.45207384
Energy contributions for state 1.5:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00764391 0.00342791
Space S -0.20361272 0.08068194
Space P -0.68565293 0.16128077
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 27.9%
S 16.8% 10.3%
P 0.1% 39.9% 0.1%
Initialization: 2.3%
Other: 2.5%
Total CPU: 277.1 seconds
=====================================
gnormi= 1.00342791 gnorms= 0.08068194 gnormp= 0.16128077 gnorm= 1.24539062
ecorri= -0.00764391 ecorrs= -0.20361272 ecorrp= -0.68565293 ecorr= -0.97052674
Reference coefficients greater than 0.0500000
=============================================
22222000222/2222022\0 0.8598626
22222/002222222\02200 -0.4247170
2222//00222\2222022\0 -0.1094627
2222/2002222222\02200 0.0776258
2222/0002222222\02220 -0.0772162
22222200222/2220022\0 -0.0722780
2222/\00222/2222022\0 -0.0599942
222220/022202222\2200 -0.0593575
2222//00222/222\\22\0 0.0582321
22222/0022202222\2200 0.0557099
22222/0\222/2220022\0 0.0548329
22220200222/2222022\0 -0.0543628
RESULTS FOR STATE 1.5
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00342791 -0.00764391 0.95398393
Singles 0.08068194 -0.20361268 -0.44064993
Pairs 0.16128077 -0.68565279 -1.48386074
Total 1.24539062 -0.89690938 -0.97052674
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -262.55516429
Nuclear energy 209.08204438
Kinetic energy 263.21511662
One electron energy -767.37858168
Two electron energy 294.77084627
Virial quotient -1.00117993
Correlation energy -0.97052674
!RSPT2 STATE 1.5 Energy -263.525691029494
Properties without orbital relaxation:
!RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <1.5|H|1.5> -263.353161538842
Correlation energy -0.99381817
!RSPT3 STATE 1.5 Energy -263.548982457444
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1630.90 500 700 610 900 950 970 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 19.78 500 610 700 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 * 32869.54 5324.82 5542.99 5456.20 5625.54 5325.09 5546.46 5.35 42.95 0.01
REAL TIME * 32961.08 SEC
DISK USED * 5.34 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: 5 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 382 conf 620 CSFs
N elec internal: 247758 conf 969882 CSFs
N-1 el internal: 162024 conf 1013778 CSFs
N-2 el internal: 40398 conf 343950 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: 12
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 )
Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 8
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -262.50365009
1 -262.55516429
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.67D-04
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1013778
Number of internal configurations: 224190
Number of singly external configurations: 31121969
Number of doubly external configurations: 3216211
Total number of contracted configurations: 34562370
Total number of uncontracted configurations: 2706463265
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.22D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 209.08204438
Core energy: -321.97487544
Zeroth-order valence energy: -17.26083165
Zeroth-order total energy: -130.15366271
First-order energy: -132.34998738
Diagonal Coupling coefficients finished. Storage:89339786 words, CPU-Time: 4.38 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4431130 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 1.07313428 -0.02194028 -262.52559038 -0.02194028 -0.83745680 0.73D-01 0.15D+00 351.18
2 1 2 1.22788092 -0.92462874 -263.42827883 -0.90268846 -0.00233199 0.12D-03 0.17D-03 389.13
3 1 2 1.23318939 -0.92710641 -263.43075650 -0.00247766 -0.00044913 0.16D-05 0.51D-06 426.86
4 1 2 1.23343257 -0.92718487 -263.43083496 -0.00007846 -0.00001588 0.11D-07 0.18D-07 464.50
5 1 2 1.23344128 -0.92718756 -263.43083765 -0.00000269 -0.00000414 0.53D-09 0.17D-09 501.97
6 1 2 1.23344233 -0.92718787 -263.43083797 -0.00000031 -0.00000026 0.75D-11 0.95D-11 539.43
7 1 2 1.23344241 -0.92718790 -263.43083799 -0.00000003 -0.00000006 0.39D-12 0.17D-12 577.03
Energies without level shift correction:
7 1 2 1.23344241 -0.85715518 -263.36080527
Energy contributions for state 1.5:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00827825 0.00369391
Space S -0.18900434 0.07505295
Space P -0.65987259 0.15469555
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 58.9%
S 9.5% 5.9%
P 0.0% 23.0% 0.1%
Initialization: 1.1%
Other: 1.4%
Total CPU: 577.0 seconds
=====================================
gnormi= 1.00369391 gnorms= 0.07505295 gnormp= 0.15469555 gnorm= 1.23344241
ecorri= -0.00827825 ecorrs= -0.18900434 ecorrp= -0.65987259 ecorr= -0.92718790
Reference coefficients greater than 0.0500000
=============================================
222220/02222222\02200 0.7151503
22222/002222222\02200 0.5152759
22222000222/2222022\0 0.2811766
2222//\02222222\02200 -0.1228585
2222/2002222222\02200 -0.1137260
222220/022222220\2200 -0.0903949
2222/0\0222/2222022\0 0.0897318
222222/02220222\02200 -0.0890460
22222000222/22220220\ 0.0802326
22222/002220222\02220 -0.0711197
222220/022202222\2200 0.0679422
22222/0022202222\2200 0.0670671
222220/02220222\02220 -0.0643627
222202/02222222\02200 -0.0623492
2222/0/0222\2222022\0 0.0609532
22222200222/2220022\0 -0.0597148
2222/\00222/2222022\0 0.0575826
222220/02220222\022/\ 0.0551785
22222//0222\2220022\0 -0.0520623
2222/0/0222\222\/22\0 -0.0506756
RESULTS FOR STATE 2.5
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00369391 -0.00827825 0.90927864
Singles 0.07505295 -0.18900433 -0.40889337
Pairs 0.15469555 -0.65987256 -1.42757317
Total 1.23344241 -0.85715514 -0.92718790
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -262.50365009
Nuclear energy 209.08204438
Kinetic energy 262.88752476
One electron energy -764.06910220
Two electron energy 291.55621984
Virial quotient -1.00206671
Correlation energy -0.92718790
!RSPT2 STATE 2.5 Energy -263.430837991101
Properties without orbital relaxation:
!RSPT2 STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <2.5|H|2.5> -263.279926727802
Correlation energy -0.95749254
!RSPT3 STATE 2.5 Energy -263.461142626737
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1630.90 500 700 610 900 950 970 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 19.78 500 610 700 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 * 38495.47 5625.92 5324.82 5542.99 5456.20 5625.54 5325.09 5546.46 5.35 42.95 0.01
REAL TIME * 38601.79 SEC
DISK USED * 5.34 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 3
Number of reference states: 1 Roots: 3
Reference symmetry: 5 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 382 conf 620 CSFs
N elec internal: 247758 conf 969882 CSFs
N-1 el internal: 162024 conf 1013778 CSFs
N-2 el internal: 40398 conf 343950 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: 12
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 )
Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 8
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -262.49626940
2 -262.50365009
1 -262.55516429
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.45D-05
Number of N-2 electron functions: 441
Number of N-1 electron functions: 1013778
Number of internal configurations: 224190
Number of singly external configurations: 31121969
Number of doubly external configurations: 3216211
Total number of contracted configurations: 34562370
Total number of uncontracted configurations: 2706463265
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.35D-01 FXMAX= 0.33D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 209.08204438
Core energy: -321.97487544
Zeroth-order valence energy: -14.70342869
Zeroth-order total energy: -127.59625975
First-order energy: -134.90000965
Diagonal Coupling coefficients finished. Storage:89339786 words, CPU-Time: 4.38 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 4431130 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 3 1.08598014 -0.02579404 -262.52206344 -0.02579404 -0.89605229 0.86D-01 0.16D+00 225.04
2 1 3 1.25252316 -0.97557585 -263.47184525 -0.94978181 -0.00040525 0.10D-03 0.21D-03 263.20
3 1 3 1.25122325 -0.97606562 -263.47233502 -0.00048977 -0.00067730 0.32D-05 0.63D-06 301.01
4 1 3 1.25130947 -0.97610011 -263.47236951 -0.00003449 0.00001092 0.14D-07 0.45D-07 338.73
5 1 3 1.25130836 -0.97609992 -263.47236932 0.00000019 -0.00000707 0.14D-08 0.25D-09 376.25
6 1 3 1.25130917 -0.97610016 -263.47236956 -0.00000024 0.00000020 0.91D-11 0.33D-10 413.82
Energies without level shift correction:
6 1 3 1.25130917 -0.90070741 -263.39697681
Energy contributions for state 1.5:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00754292 0.00348509
Space S -0.20820868 0.08652525
Space P -0.68495581 0.16129883
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 51.7%
S 11.2% 6.9%
P 0.1% 26.8% 0.1%
Initialization: 1.6%
Other: 1.7%
Total CPU: 413.8 seconds
=====================================
gnormi= 1.00348509 gnorms= 0.08652525 gnormp= 0.16129883 gnorm= 1.25130917
ecorri= -0.00754292 ecorrs= -0.20820868 ecorrp= -0.68495581 ecorr= -0.97610016
Reference coefficients greater than 0.0500000
=============================================
22222/002222222\02200 0.6498285
222220/02222222\02200 -0.5898937
22222000222/2222022\0 0.2879369
2222/2002222222\02200 -0.1321995
2222//\02222222\02200 0.1271885
2222200/2222222\02200 0.0982956
22222000222/222\/22\0 -0.0902171
22222000222/22220220\ 0.0874388
22222/002220222\02220 -0.0820574
22222200222/2220022\0 -0.0742152
2222/\00222/2222022\0 0.0672092
2222200/22222220\2200 -0.0630751
2222/0\0222/2222022\0 -0.0626896
22222/0022202222\2200 0.0616713
222220/022202222\2200 -0.0603325
222220/02220222\02220 0.0597172
222220/022222220\2200 0.0572484
RESULTS FOR STATE 3.5
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00348509 -0.00754292 0.95975141
Singles 0.08652525 -0.20820865 -0.45127309
Pairs 0.16129883 -0.68495569 -1.48457848
Total 1.25130917 -0.90070726 -0.97610016
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -262.49626940
Nuclear energy 209.08204438
Kinetic energy 263.31437372
One electron energy -767.45090863
Two electron energy 294.89649470
Virial quotient -1.00060003
Correlation energy -0.97610016
!RSPT2 STATE 3.5 Energy -263.472369558905
Properties without orbital relaxation:
!RSPT2 STATE 3.5 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <3.5|H|3.5> -263.294181846483
Correlation energy -0.99843508
!RSPT3 STATE 3.5 Energy -263.494704478206
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1630.90 500 700 610 900 950 970 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 19.78 500 610 700 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 * 43957.95 5462.49 5625.92 5324.82 5542.99 5456.20 5625.54 5325.09 5546.46 5.35 42.95
REAL TIME * 44077.54 SEC
DISK USED * 5.34 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -263.494704478206
RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
-263.49470448 -263.46114263 -263.54898246 -263.81363719 -263.49852480 -263.46406113 -263.55206830 -263.81363541
**********************************************************************************************************************************
Molpro calculation terminated
Reference in New Issue Copy Permalink