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CASPT3/Data/archive/cyclopropenone_cas7pt3_avtz_S0min_sa4_3A2_triplet.out
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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Working directory : /state/partition1/1197626/molpro.WWNzm98eHV/
Global scratch directory : /state/partition1/1197626/molpro.WWNzm98eHV/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition1/1197626/molpro.WWNzm98eHV/
id : irsamc
Nodes nprocs
compute-15-1.local 1
GA implementation: MPI file
GA implementation (serial work in mppx): MPI file
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
Variables initialized (1009), CPU time= 0.00 sec
***,cyclopropenone, CASPT3(6,7)/aug-cc-pVTZ calculation of S0 and 3 A2 triplet state
memory,2000,m
file,2,cycloprop_sa4cas7_avtz_3a2.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
C 0.00000000 1.27491826 -1.86930519
C 0.00000000 -1.27491826 -1.86930519
C 0.00000000 0.00000000 0.51814554
O 0.00000000 0.00000000 2.79326776
H 0.00000000 2.92791371 -3.05679837
H 0.00000000 -2.92791371 -3.05679837}
BASIS=AVTZ
INT
{MULTI
occ,8,4,5,1
closed,8,0,3,0
wf,28,1,0
wf,28,4,2
state,3
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,28,1,0}
{RS3,shift=0.3
wf,28,4,2}
{RS3,shift=0.3
wf,28,4,2
state,1,2}
{RS3,shift=0.3
wf,28,4,2
state,1,3}
{RS3,shift=0.3,ipea=0.25
wf,28,1,0}
{RS3,shift=0.3,ipea=0.25
wf,28,4,2}
{RS3,shift=0.3,ipea=0.25
wf,28,4,2
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,28,4,2
state,1,3}
Commands initialized (810), CPU time= 0.01 sec, 661 directives.
Default parameters read. Elapsed time= 0.11 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2021.2 linked Jun 2 2021 16:00:59
**********************************************************************************************************************************
LABEL * cyclopropenone, CASPT3(6,7)/aug-cc-pVTZ calculation of S0 and 3 A2 tri
64 bit serial version DATE: 03-Feb-22 TIME: 21:20:59
**********************************************************************************************************************************
SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
**********************************************************************************************************************************
Memory per process: 2000 MW
Total memory per node: 2000 MW
GA preallocation disabled
GA check disabled
Variable memory set to 2000.0 MW
Permanent file 2 cycloprop_sa4cas7_avtz_3a2.wfu assigned. Implementation=df Size= 29.29 MB
PROGRAM * RESTART
Reading variables from file 2
_AVOGAD = 0.60221367D+24 1/MOL
_BOLTZ = 0.00000000
_EV = 0.03674932
_ENULL = 0.00000000
_KJOULE = 0.00038088
_KJOULE/MOL = 0.00038088
_CM = 0.00000456
_CM-1 = 0.00000456
_DEB2SI = 0.00000000
_AMU2AU = 1822.88839000
_KCAL = 0.00159360
_KCAL/MOL = 0.00159360
_KELVIN = 0.00000317
_JOULE = 0.00000000
_HERTZ = 0.00000000
_HZ = 0.00000000
_PLANCK = 0.00000000
_TOA = 0.52917721
_TOANG = 0.52917721
_TOCM = 0.21947463D+06 CM-1
_TODEBYE = 2.54158000
_TOE = 0.00000000
_TOEV = 27.21138505
_TOHERTZ = 0.65796839D+16 HZ
_TOHZ = 0.65796839D+16 HZ
_TOK = 0.31577504D+06 K
_TOKCAL = 627.50960000
_TOKELVIN = 0.31577504D+06 K
_TOKJ = 2625.50000000
_TOKJOULE = 2625.50000000
_TOKG = 0.00000000
_ANG = 1.88972612
_ANGSTROM = 1.88972612
_FNUC = 0.00000000
_BASIS = AVTZ
_ZUNIT = BOHR
_NELEC = 28.00000000
_PROGRAM = MULTI
_DMX(2:4) = 0.00000000 0.00000000 0.00000000
_DMY(2:4) = 0.00000000 0.00000000 0.00000000
_DMZ(1:4) = -1.68858784 -0.83078189 -0.49457413 0.78578187
_ENERGY(1:4) = -189.63102813 -189.43242254 -189.37188508 -189.35147468
_ENERGY_METHOD = MULTI
_ENERGY_BASIS = aug-cc-pVTZ
_ENUC = 95.53596772
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2141.20000000
_STATUS = 1.00000000
_VERSION = 0.20190010D+07
_DATE = 07-Aug-19
_LASTORB = MCSCF
_MACHINE = 64 bit serial version
_OUTPUT = /home/boggio/CYCLOPROPENONE/molpro.xml
_PGROUP = C2v
_TIME = 13:06:07
_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
_DMX_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMY_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMZ_CC(1:4) = 6.19319001 6.19319001 6.19319001 6.19319001
_DMX_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
_DMY_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
_DMZ_NUC(1:4) = -3.09024370 -3.09024370 -3.09024370 -3.09024370
_TRDMX(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
_TRDMY(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
_TRDMZ(1:6) = -0.00000000 -0.00000000 0.42086912 -0.00000000 0.03716950 -0.05920782
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 12 29.29 500 610 700 1000 520 2140 1001 2141 2146 2147
VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF MCSCF MCSCF
2148 2145
MCSCF MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.13 0.02
REAL TIME * 0.44 SEC
DISK USED * 40.77 MB
**********************************************************************************************************************************
SETTING GEOMTYP = XYZ
ZUNIT=BOHR
SETTING BASIS = AVTZ
Using spherical harmonics
Library entry C S aug-cc-pVTZ selected for orbital group 1
Library entry C P aug-cc-pVTZ selected for orbital group 1
Library entry C D aug-cc-pVTZ selected for orbital group 1
Library entry C F aug-cc-pVTZ selected for orbital group 1
Library entry O S aug-cc-pVTZ selected for orbital group 2
Library entry O P aug-cc-pVTZ selected for orbital group 2
Library entry O D aug-cc-pVTZ selected for orbital group 2
Library entry O F aug-cc-pVTZ selected for orbital group 2
Library entry H S aug-cc-pVTZ selected for orbital group 3
Library entry H P aug-cc-pVTZ selected for orbital group 3
Library entry H D aug-cc-pVTZ selected for orbital group 3
PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group C2v
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 0.000000000 1.274918260 -1.869305190
2 C 6.00 0.000000000 -1.274918260 -1.869305190
3 C 6.00 0.000000000 0.000000000 0.518145540
4 O 8.00 0.000000000 0.000000000 2.793267760
5 H 1.00 0.000000000 2.927913710 -3.056798370
6 H 1.00 0.000000000 -2.927913710 -3.056798370
Bond lengths in Bohr (Angstrom)
1-2 2.549836520 1-3 2.706536081 1-5 2.035321599 2-3 2.706536081 2-6 2.035321599
( 1.349315378) ( 1.432237215) ( 1.077045807) ( 1.432237215) ( 1.077045807)
3-4 2.275122220
( 1.203942831)
Bond angles
1-2-3 61.89741755 1-2-6 144.30696217 1-3-2 56.20516489 1-3-4 151.89741755
2-1-3 61.89741755 2-1-5 144.30696217 2-3-4 151.89741755 3-1-5 153.79562028
3-2-6 153.79562028
NUCLEAR CHARGE: 28
NUMBER OF PRIMITIVE AOS: 322
NUMBER OF SYMMETRY AOS: 282
NUMBER OF CONTRACTIONS: 230 ( 84A1 + 45B1 + 68B2 + 33A2 )
NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF OUTER CORE ORBITALS: 4 ( 3A1 + 0B1 + 1B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 18 ( 8A1 + 3B1 + 6B2 + 1A2 )
NUCLEAR REPULSION ENERGY 95.53596772
Eigenvalues of metric
1 0.265E-04 0.293E-04 0.818E-04 0.378E-03 0.510E-03 0.773E-03 0.106E-02 0.123E-02
2 0.915E-03 0.314E-02 0.405E-02 0.104E-01 0.108E-01 0.147E-01 0.247E-01 0.315E-01
3 0.180E-04 0.205E-04 0.668E-04 0.149E-03 0.441E-03 0.651E-03 0.711E-03 0.109E-02
4 0.733E-03 0.407E-02 0.600E-02 0.784E-02 0.119E-01 0.146E-01 0.330E-01 0.495E-01
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
548.667 MB (compressed) written to integral file ( 60.9%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 90461370. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 15995691 RECORD LENGTH: 524288
Memory used in sort: 16.55 MW
SORT1 READ 112642132. AND WROTE 87550509. INTEGRALS IN 255 RECORDS. CPU TIME: 1.26 SEC, REAL TIME: 1.63 SEC
SORT2 READ 87550509. AND WROTE 90461370. INTEGRALS IN 2093 RECORDS. CPU TIME: 0.99 SEC, REAL TIME: 1.25 SEC
FILE SIZES: FILE 1: 579.9 MBYTE, FILE 4: 1069.6 MBYTE, TOTAL: 1649.5 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 468.54 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
2 12 29.29 500 610 700 1000 520 2140 1001 2141 2146 2147
VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF MCSCF MCSCF
2148 2145
MCSCF MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 6.72 6.59 0.02
REAL TIME * 8.17 SEC
DISK USED * 1.56 GB
**********************************************************************************************************************************
PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
Number of closed-shell orbitals: 11 ( 8 0 3 0 )
Number of active orbitals: 7 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 32 )
State symmetry 1
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 152 (321 determinants, 1225 intermediate states)
State symmetry 2
Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=4
Number of states: 3
Number of CSFs: 152 (176 determinants, 735 intermediate states)
Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
Wavefunction dump at record 2141.2
Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
Weight factors for state symmetry 1: 0.25000
Weight factors for state symmetry 2: 0.25000 0.25000 0.25000
Number of orbital rotations: 1125 ( 6 closed/active, 797 closed/virtual, 0 active/active, 322 active/virtual )
Total number of variables: 1974
Second-order MCSCF: L-BFGS accelerated
ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 4 4 0 -189.44670261 -189.44670261 -0.00000000 0.00000000 0.00000000 0.00000000 0.37E-08 1.29
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.13E-09)
Final energy: -189.44670261
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 4 1 s 0.99825
2.1 2.00000 0.00000 3 1 s 1.00041
3.1 2.00000 0.00000 1 1 s 1.00003
4.1 2.00000 0.00000 3 2 s 0.43425 3 1 pz 0.25931 4 2 s 0.82050
5.1 2.00000 0.00000 1 2 s 0.75063 1 1 py -0.32521 3 2 s 0.35725 3 1 pz -0.33400
6.1 2.00000 0.00000 1 2 s -0.39621 1 1 pz 0.46579 3 2 s 0.48508 4 2 s -0.29502
4 1 pz -0.36596 5 1 s -0.51294 5 3 s 0.26831
7.1 2.00000 0.00000 1 1 py -0.39344 3 1 pz -0.41530 4 2 s 0.33706 4 1 pz 0.62468
5 1 s -0.44045
8.1 2.00000 0.00000 1 1 pz 0.44179 1 1 py 0.76007 3 1 pz -0.30917 4 1 pz 0.29062
5 1 s 0.34121
1.2 1.00000 0.00000 1 1 px 0.54573 3 1 px 0.51116 4 1 px 0.42814
2.2 1.00000 0.00000 1 1 px 0.54906 4 1 px -0.73217
3.2 1.00000 0.00000 1 1 px -0.41195 3 1 px 0.86553 4 1 px -0.56347
4.2 1.00000 0.00000 1 4 px -0.44241 3 4 px -0.73529
1.3 2.00000 0.00000 1 1 s 1.00048
2.3 2.00000 0.00000 1 2 s 0.73160 1 1 py 0.35330 3 1 py 0.26180 5 1 s 0.62646
5 3 s -0.30591
3.3 2.00000 0.00000 1 1 pz 0.56569 3 1 py 0.61855 4 1 py 0.28922 5 1 s -0.48460
5 3 s 0.26994
4.3 1.00000 0.00000 1 4 s -0.30695 1 1 pz -0.35303 4 1 py 0.89550
5.3 1.00000 0.00000 1 4 s 0.30848 1 5 s 2.27959 1 3 py -0.60853 1 3 pz 0.55996
1 4 py -1.29650 1 4 pz 0.95566 5 3 s 0.64245 5 4 s 3.05933
1.4 1.00000 0.00000 1 1 px 1.20288
CI Coefficients of symmetry 1
=============================
2200 20 0 0.93772866
2ab0 20 0 -0.17533915
2ba0 20 0 0.17533915
2000 20 2 -0.10525256
ba00 20 2 -0.09170376
ab00 20 2 0.09170376
2020 20 0 -0.08491144
0220 20 0 -0.07394248
0200 20 2 -0.06397803
ba20 20 0 0.05866121
ab20 20 0 -0.05866121
Energy: -189.63102813
CI Coefficients of symmetry 4
=============================
220a a0 0 0.12804435 0.96371877 0.04183996
2a00 2a 0 0.00859527 -0.04325407 0.96299177
22a0 a0 0 0.95689445 -0.12185314 -0.01276614
aba0 2a 0 -0.00042832 -0.00662843 0.15657382
a220 a0 0 0.14005321 -0.01172604 -0.00250648
aab0 2a 0 -0.00074466 0.00594088 -0.13628682
2baa a0 0 -0.02970279 -0.10643891 -0.00461620
0a20 2a 0 -0.00062182 0.00432709 -0.09813450
aba0 a0 2 0.09182706 -0.01630973 -0.00130209
a200 a0 2 -0.09050611 0.04618951 0.00406506
20a0 a0 2 -0.08670285 0.01867811 0.00239990
2a00 a0 2 -0.08602032 0.04647523 0.00636774
02a0 a0 2 -0.08469217 0.01224342 0.00118797
2aba a0 0 0.01589002 0.08394847 0.00254342
baa0 a0 2 -0.07759371 0.01101832 0.00129115
ba0a a0 2 -0.00834524 -0.07311393 -0.00333459
020a a0 2 -0.00985746 -0.07181220 -0.00312711
ab0a a0 2 0.00863443 0.07114508 0.00310914
022a a0 0 -0.00652857 -0.06904290 -0.00296767
200a a0 2 -0.00616795 -0.06733691 -0.00315977
0a00 2a 2 -0.00069895 0.00289992 -0.06510706
20a0 2a 0 -0.00085445 -0.00243253 0.06082050
a200 2a 0 -0.00192702 0.00213937 -0.05790709
a000 2a 2 0.00094922 -0.00271907 0.05779239
202a a0 0 -0.01463285 -0.05491134 -0.00248091
Energy: -189.43242254 -189.37188508 -189.35147468
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -189.631028125756
Nuclear energy 95.53596772
Kinetic energy 190.02713880
One electron energy -447.41808867
Two electron energy 162.25109283
Virial ratio 1.99791550
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.68858784
Dipole moment /Debye 0.00000000 0.00000000 -4.29168107
Results for state 1.4
=====================
!MCSCF STATE 1.4 Energy -189.432422541015
Nuclear energy 95.53596772
Kinetic energy 190.08924949
One electron energy -446.92181222
Two electron energy 161.95342196
Virial ratio 1.99654464
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.83078189
Dipole moment /Debye 0.00000000 0.00000000 -2.11149862
Results for state 2.4
=====================
!MCSCF STATE 2.4 Energy -189.371885081072
Nuclear energy 95.53596772
Kinetic energy 188.53952436
One electron energy -441.65764543
Two electron energy 156.74979263
Virial ratio 2.00441478
!MCSCF STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.49457413
Dipole moment /Debye 0.00000000 0.00000000 -1.25699971
Results for state 3.4
=====================
!MCSCF STATE 3.4 Energy -189.351474680495
Nuclear energy 95.53596772
Kinetic energy 188.78933266
One electron energy -441.18318885
Two electron energy 156.29574645
Virial ratio 2.00297762
!MCSCF STATE 3.4 Dipole moment 0.00000000 0.00000000 0.78578186
Dipole moment /Debye 0.00000000 0.00000000 1.99712745
State-averaged charge density matrix saved on record 2141.2 (density set 1)
Expectation values: (only non-zero values are shown)
!MCSCF expec <1.1|DMZ|1.1> -1.688587836576 au = -4.291681073684 Debye
!MCSCF expec <1.4|DMZ|1.4> -0.830781885535 au = -2.111498624637 Debye
!MCSCF expec <2.4|DMZ|2.4> -0.494574125279 au = -1.256999705326 Debye
!MCSCF expec <3.4|DMZ|3.4> 0.785781857852 au = 1.997127454280 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -20.68410 4 1 s 0.99825
2.1 2.00000 -11.38916 3 1 s 1.00041
3.1 2.00000 -11.34987 1 1 s 1.00003
4.1 2.00000 -1.49091 3 2 s 0.43425 3 1 pz 0.25931 4 2 s 0.82050
5.1 2.00000 -1.25976 1 2 s 0.75063 1 1 py -0.32521 3 2 s 0.35725 3 1 pz -0.33400
6.1 2.00000 -0.83932 1 2 s -0.39621 1 1 pz 0.46579 3 2 s 0.48508 4 2 s -0.29502
4 1 pz -0.36596 5 1 s -0.51294 5 3 s 0.26831
7.1 2.00000 -0.77645 1 1 py -0.39344 3 1 pz -0.41530 4 2 s 0.33706 4 1 pz 0.62468
5 1 s -0.44045
8.1 2.00000 -0.60785 1 1 pz 0.44179 1 1 py 0.76007 3 1 pz -0.30917 4 1 pz 0.29062
5 1 s 0.34121
1.2 1.91979 -0.64401 1 1 px 0.34997 3 1 px 0.50569 4 1 px 0.64150
2.2 1.71940 -0.45281 1 1 px 0.68587 4 1 px -0.56973
3.2 0.25508 0.06074 1 4 px -0.45270 3 1 px 0.34142 3 4 px -0.65948
4.2 0.29963 0.11221 1 1 px -0.46649 3 1 px 0.80399 3 4 px 0.35749 4 1 px -0.55222
1.3 2.00000 -11.34830 1 1 s 1.00048
2.3 2.00000 -0.85985 1 2 s 0.73160 1 1 py 0.35330 3 1 py 0.26180 5 1 s 0.62646
5 3 s -0.30591
3.3 2.00000 -0.62871 1 1 pz 0.56569 3 1 py 0.61855 4 1 py 0.28922 5 1 s -0.48460
5 3 s 0.26994
4.3 1.49851 -0.41492 1 4 s -0.30650 1 1 pz -0.35290 4 1 py 0.89536
5.3 0.25101 0.03307 1 4 s 0.30893 1 5 s 2.27945 1 3 py -0.60887 1 3 pz 0.56009
1 4 py -1.29646 1 4 pz 0.95562 5 3 s 0.64270 5 4 s 3.05925
1.4 0.05658 0.13896 1 1 px 1.20288
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
Reoptimze the CI vectors with pseudo canonical orbitals
CI Coefficients of symmetry 1
=============================
2200 20 0 0.93087953
2a0b 20 0 -0.16849445
2b0a 20 0 0.16849445
2000 20 2 -0.15555739
0202 20 0 -0.09832473
a20b 20 0 0.09092645
b20a 20 0 -0.09092645
ab00 20 2 0.06087238
ba00 20 2 -0.06087238
Energy: -189.63102813
CI Coefficients of symmetry 4
=============================
2a00 2a 0 0.00753482 -0.04034140 0.89502356
22a0 a0 0 0.40388650 0.88867942 0.03639016
220a a0 0 0.87761097 -0.39974870 -0.02442810
a200 2a 0 -0.00452546 0.01583008 -0.36246182
ab0a 2a 0 -0.00053773 -0.00583778 0.14857585
aa0b 2a 0 -0.00071011 0.00570878 -0.13066366
200a a0 2 -0.12597701 0.05663026 0.00429075
2a00 a0 2 -0.11185120 0.05891187 0.00735030
a202 a0 0 0.10902422 -0.01071382 -0.00143340
20a0 a0 2 -0.05083990 -0.09865690 -0.00399930
0a02 2a 0 -0.00056223 0.00391677 -0.09024506
2baa a0 0 0.02759285 0.08213340 0.00354673
a000 2a 2 0.00111859 -0.00349487 0.07539699
ab0a a0 2 0.06819289 -0.02784344 -0.00134766
20a2 a0 0 -0.01726006 -0.06336861 -0.00275224
02a2 a0 0 -0.00688333 -0.06052947 -0.00263720
a200 a0 2 -0.06002645 0.02941923 0.00186167
2aab a0 0 0.00332379 -0.05855538 -0.00239203
ba0a a0 2 -0.05644775 0.02439669 0.00150549
baa0 a0 2 -0.02525283 -0.05582056 -0.00237513
020a 2a 0 -0.00040138 -0.00212092 0.05361541
a2ba a0 0 -0.05275252 0.00167437 0.00055036
aba0 a0 2 0.02942008 0.05251780 0.00216718
Energy: -189.43242254 -189.37188508 -189.35147468
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 12 29.29 500 610 700 1000 520 2140 1001 2141 2146 2147
VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF MCSCF MCSCF
2148 2145
MCSCF MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 9.20 2.47 6.59 0.02
REAL TIME * 10.80 SEC
DISK USED * 1.56 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 1 Singlet
Number of electrons: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 127 conf 152 CSFs
N elec internal: 13104 conf 32046 CSFs
N-1 el internal: 11977 conf 43708 CSFs
N-2 el internal: 5299 conf 24864 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 32 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 0.55 sec, npass= 1 Memory used: 1.60 MW
Number of p-space configurations: 5
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.63102813
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.26D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 43708
Number of internal configurations: 8298
Number of singly external configurations: 2109920
Number of doubly external configurations: 1112300
Total number of contracted configurations: 3230518
Total number of uncontracted configurations: 150448514
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.76D-01 FXMAX= 0.37D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64299882
Zeroth-order valence energy: -14.16334615
Zeroth-order total energy: -122.27037725
First-order energy: -67.36065088
Diagonal Coupling coefficients finished. Storage: 3421105 words, CPU-Time: 0.06 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 681078 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.05642494 -0.01692748 -189.64795561 -0.01692748 -0.62231060 0.56D-01 0.12D+00 1.47
2 1 1 1.16573642 -0.65332925 -190.28435738 -0.63640177 0.00626089 0.89D-03 0.49D-03 2.55
3 1 1 1.15912343 -0.65388170 -190.28490983 -0.00055245 -0.00170820 0.34D-04 0.86D-05 3.63
4 1 1 1.15951869 -0.65406012 -190.28508825 -0.00017842 0.00023395 0.16D-05 0.34D-06 4.70
5 1 1 1.15949290 -0.65405472 -190.28508284 0.00000540 -0.00004890 0.85D-07 0.15D-07 5.77
6 1 1 1.15949603 -0.65405578 -190.28508390 -0.00000106 0.00000931 0.50D-08 0.80D-09 6.83
7 1 1 1.15949587 -0.65405573 -190.28508385 0.00000005 -0.00000204 0.30D-09 0.45D-10 7.89
Energies without level shift correction:
7 1 1 1.15949587 -0.60620697 -190.23723509
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00400783 0.00190532
Space S -0.12500332 0.04991727
Space P -0.47719582 0.10767328
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 5.3%
S 15.8% 10.0%
P 0.3% 51.7% 1.6%
Initialization: 11.7%
Other: 3.5%
Total CPU: 7.9 seconds
=====================================
gnormi= 1.00190532 gnorms= 0.04991727 gnormp= 0.10767328 gnorm= 1.15949587
ecorri= -0.00400783 ecorrs= -0.12500332 ecorrp= -0.47719582 ecorr= -0.65405573
Reference coefficients greater than 0.0500000
=============================================
22222220022200 0.9308795
222222/0\22200 -0.2382872
22222200022202 -0.1555573
22222/20\22200 0.1285894
22222020222200 -0.0983247
22222/\0022202 0.0860868
22222/\0222200 -0.0668097
222222/\022200 -0.0649985
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
58 1.4 1.4 15.3 15.3 1 1 1 0.08603326
58 1.4 1.4 12.3 12.3 1 1 1 0.07804796
58 1.4 1.4 12.3 15.3 1 1 1 -0.06944163
29 2.2 2.2 15.3 15.3 1 1 1 0.06602757
29 2.2 2.2 12.3 12.3 1 1 1 0.06063950
58 1.4 1.4 15.3 17.3 1 1 1 0.05459851
29 2.2 2.2 12.3 15.3 1 1 1 -0.05377776
58 1.4 1.4 17.3 17.3 1 1 1 0.05074164
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 0.00190532 -0.00400783 0.64540795
Singles 0.04991727 -0.12500367 -0.26974039
Pairs 0.10767328 -0.47719599 -1.02972329
Total 1.15949587 -0.60620749 -0.65405573
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.63102813
Nuclear energy 95.53596772
Kinetic energy 189.93226864
One electron energy -446.38223108
Two electron energy 160.56117951
Virial quotient -1.00185758
Correlation energy -0.65405573
!RSPT2 STATE 1.1 Energy -190.285083853996
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.56729045
Dipole moment /Debye 0.00000000 0.00000000 -3.98339405
!RSPT expec <1.1|H|1.1> -190.203390774114
Correlation energy -0.66365244
!RSPT3 STATE 1.1 Energy -190.294680565337
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 12 29.29 500 610 700 1000 520 2140 1001 2141 2146 2147
VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF MCSCF MCSCF
2148 2145
MCSCF MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 41.29 32.10 2.47 6.59 0.02
REAL TIME * 43.46 SEC
DISK USED * 1.56 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: 28
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 104 conf 152 CSFs
N elec internal: 12439 conf 50057 CSFs
N-1 el internal: 11053 conf 73304 CSFs
N-2 el internal: 4556 conf 44680 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 32 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 11
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.43242254
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 73304
Number of internal configurations: 12724
Number of singly external configurations: 3501568
Number of doubly external configurations: 1112300
Total number of contracted configurations: 4626592
Total number of uncontracted configurations: 269668972
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.63D-01 FXMAX= 0.29D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64299882
Zeroth-order valence energy: -13.77421620
Zeroth-order total energy: -121.88124730
First-order energy: -67.55117524
Diagonal Coupling coefficients finished. Storage: 3460205 words, CPU-Time: 0.07 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 487604 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 1.06309918 -0.01892975 -189.45135230 -0.01892975 -0.62339002 0.63D-01 0.12D+00 1.05
2 1 1 1.18015043 -0.66657905 -190.09900159 -0.64764930 0.00360938 0.90D-03 0.44D-03 2.84
3 1 1 1.17344953 -0.66665675 -190.09907929 -0.00007770 -0.00117043 0.34D-04 0.81D-05 4.63
4 1 1 1.17403380 -0.66687216 -190.09929470 -0.00021541 0.00010930 0.25D-05 0.34D-06 6.41
5 1 1 1.17399711 -0.66686282 -190.09928536 0.00000934 -0.00002734 0.21D-06 0.24D-07 8.18
6 1 1 1.17400655 -0.66686571 -190.09928825 -0.00000290 0.00000413 0.25D-07 0.20D-08 9.96
7 1 1 1.17400602 -0.66686559 -190.09928813 0.00000012 -0.00000118 0.25D-08 0.23D-09 11.73
8 1 1 1.17400633 -0.66686568 -190.09928822 -0.00000009 0.00000025 0.32D-09 0.23D-10 13.50
Energies without level shift correction:
8 1 1 1.17400633 -0.61466378 -190.04708632
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00701732 0.00489136
Space S -0.13359381 0.05913657
Space P -0.47405265 0.10997840
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 5.3%
S 15.4% 17.2%
P 0.1% 56.9% 1.1%
Initialization: 1.2%
Other: 2.7%
Total CPU: 13.5 seconds
=====================================
gnormi= 1.00489136 gnorms= 0.05913657 gnormp= 0.10997840 gnorm= 1.17400633
ecorri= -0.00701732 ecorrs= -0.13359381 ecorrp= -0.47405265 ecorr= -0.66686568
Reference coefficients greater than 0.0500000
=============================================
22222220/22/00 0.8776109
2222222/022/00 0.4038867
22222200/22/02 -0.1259770
222222/0022/02 -0.1118511
22222/20222/00 0.1090243
22222/\0/22/02 0.0881343
22222/2/\22/00 0.0608613
22222/20022/02 -0.0600265
2222220/022/02 -0.0508398
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 0.00489136 -0.00701732 0.65163898
Singles 0.05913657 -0.13359372 -0.28987912
Pairs 0.10997840 -0.47405262 -1.02862554
Total 1.17400633 -0.61466366 -0.66686568
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.43242254
Nuclear energy 95.53596772
Kinetic energy 190.21071241
One electron energy -446.00779774
Two electron energy 160.37254180
Virial quotient -0.99941421
Correlation energy -0.66686568
!RSPT2 STATE 1.4 Energy -190.099288219094
Properties without orbital relaxation:
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.79673982
Dipole moment /Debye 0.00000000 0.00000000 -2.02497799
!RSPT expec <1.4|H|1.4> -189.997266835327
Correlation energy -0.66313065
!RSPT3 STATE 1.4 Energy -190.095553189260
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 12 29.29 500 610 700 1000 520 2140 1001 2141 2146 2147
VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF MCSCF MCSCF
2148 2145
MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 92.84 51.55 32.10 2.47 6.59 0.02
REAL TIME * 95.81 SEC
DISK USED * 1.56 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: 28
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 104 conf 152 CSFs
N elec internal: 12439 conf 50057 CSFs
N-1 el internal: 11053 conf 73304 CSFs
N-2 el internal: 4556 conf 44680 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 32 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 11
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -189.37188508
1 -189.43242254
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.38D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 73304
Number of internal configurations: 12724
Number of singly external configurations: 3501568
Number of doubly external configurations: 1112300
Total number of contracted configurations: 4626592
Total number of uncontracted configurations: 269668972
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.68D-01 FXMAX= 0.37D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64299882
Zeroth-order valence energy: -17.09154981
Zeroth-order total energy: -125.19858091
First-order energy: -64.17330417
Diagonal Coupling coefficients finished. Storage: 3460205 words, CPU-Time: 0.06 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 487604 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 1.05927166 -0.01778150 -189.38966658 -0.01778150 -0.57152848 0.59D-01 0.95D-01 2.00
2 1 2 1.16149346 -0.63716925 -190.00905433 -0.61938775 -0.00116703 0.40D-03 0.11D-03 3.78
3 1 2 1.16543587 -0.63942136 -190.01130644 -0.00225211 -0.00066295 0.74D-05 0.90D-06 5.57
4 1 2 1.16565311 -0.63950002 -190.01138511 -0.00007866 -0.00002016 0.49D-06 0.17D-07 7.36
5 1 2 1.16567712 -0.63950765 -190.01139273 -0.00000762 -0.00001053 0.17D-07 0.17D-08 9.13
6 1 2 1.16567990 -0.63950849 -190.01139357 -0.00000085 -0.00000042 0.24D-08 0.36D-10 10.90
7 1 2 1.16568078 -0.63950875 -190.01139383 -0.00000026 -0.00000033 0.89D-10 0.91D-11 12.68
Energies without level shift correction:
7 1 2 1.16568078 -0.58980452 -189.96168960
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.01052589 0.00679361
Space S -0.14686033 0.06039187
Space P -0.43241830 0.09849530
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 13.2%
S 14.4% 15.8%
P 0.2% 51.9% 1.1%
Initialization: 1.2%
Other: 2.4%
Total CPU: 12.7 seconds
=====================================
gnormi= 1.00679361 gnorms= 0.06039187 gnormp= 0.09849530 gnorm= 1.16568078
ecorri= -0.01052589 ecorrs= -0.14686033 ecorrp= -0.43241830 ecorr= -0.63950875
Reference coefficients greater than 0.0500000
=============================================
2222222/022/00 0.8886802
22222220/22/00 -0.3997492
2222220/022/02 -0.0986575
222222//\22/00 -0.0809384
22222/\/022/02 0.0766063
2222220/222/00 -0.0633686
2222202/222/00 -0.0605294
222222/0022/02 0.0589121
222222/\/22/00 -0.0587745
22222200/22/02 0.0566305
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 0.00679361 -0.01052589 0.61668284
Singles 0.06039187 -0.14686030 -0.31847317
Pairs 0.09849530 -0.43241828 -0.93771842
Total 1.16568078 -0.58980447 -0.63950875
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.37188508
Nuclear energy 95.53596772
Kinetic energy 189.37132458
One electron energy -441.94818949
Two electron energy 156.40082793
Virial quotient -1.00337997
Correlation energy -0.63950875
!RSPT2 STATE 2.4 Energy -190.011393834801
Properties without orbital relaxation:
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.60123337
Dipole moment /Debye 0.00000000 0.00000000 -1.52808270
!RSPT expec <2.4|H|2.4> -189.923494693186
Correlation energy -0.64300076
!RSPT3 STATE 2.4 Energy -190.014885836134
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 12 29.29 500 610 700 1000 520 2140 1001 2141 2146 2147
VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF MCSCF MCSCF
2148 2145
MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 143.60 50.76 51.55 32.10 2.47 6.59 0.02
REAL TIME * 147.27 SEC
DISK USED * 1.56 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 3
Number of reference states: 1 Roots: 3
Reference symmetry: 4 Triplet
Number of electrons: 28
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 104 conf 152 CSFs
N elec internal: 12439 conf 50057 CSFs
N-1 el internal: 11053 conf 73304 CSFs
N-2 el internal: 4556 conf 44680 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 32 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 11
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -189.35147468
2 -189.37188508
1 -189.43242254
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.62D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 73304
Number of internal configurations: 12724
Number of singly external configurations: 3501568
Number of doubly external configurations: 1112300
Total number of contracted configurations: 4626592
Total number of uncontracted configurations: 269668972
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.94D-01 FXMAX= 0.31D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64299882
Zeroth-order valence energy: -17.43003979
Zeroth-order total energy: -125.53707090
First-order energy: -63.81440378
Diagonal Coupling coefficients finished. Storage: 3460205 words, CPU-Time: 0.07 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 487604 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 1.04836097 -0.01450829 -189.36598297 -0.01450829 -0.55680250 0.48D-01 0.98D-01 2.24
2 1 3 1.15041948 -0.61712104 -189.96859572 -0.60261275 -0.00215380 0.19D-03 0.15D-03 4.03
3 1 3 1.15529245 -0.61942793 -189.97090261 -0.00230688 -0.00043705 0.36D-05 0.73D-06 5.81
4 1 3 1.15555402 -0.61951396 -189.97098864 -0.00008604 -0.00002726 0.11D-06 0.21D-07 7.59
5 1 3 1.15557440 -0.61952026 -189.97099494 -0.00000630 -0.00000549 0.57D-08 0.58D-09 9.37
6 1 3 1.15557662 -0.61952093 -189.97099561 -0.00000067 -0.00000056 0.31D-09 0.38D-10 11.15
7 1 3 1.15557709 -0.61952106 -189.97099574 -0.00000014 -0.00000013 0.18D-10 0.18D-11 12.92
Energies without level shift correction:
7 1 3 1.15557709 -0.57284794 -189.92432262
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00604770 0.00288846
Space S -0.12128062 0.05025891
Space P -0.44551961 0.10242972
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 14.9%
S 13.9% 15.3%
P 0.2% 51.1% 1.1%
Initialization: 1.1%
Other: 2.5%
Total CPU: 12.9 seconds
=====================================
gnormi= 1.00288846 gnorms= 0.05025891 gnormp= 0.10242972 gnorm= 1.15557709
ecorri= -0.00604770 ecorrs= -0.12128062 ecorrp= -0.44551961 ecorr= -0.61952106
Reference coefficients greater than 0.0500000
=============================================
222222/00222/0 0.8950243
22222/200222/0 -0.3624600
22222//0\222/0 -0.1593627
22222/\0/222/0 0.1188794
222220/02222/0 -0.0902454
22222/000222/2 0.0753965
22222//\0222/0 -0.0589859
22222020/222/0 0.0536168
RESULTS FOR STATE 3.4
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00288846 -0.00604770 0.60644014
Singles 0.05025891 -0.12128060 -0.26232404
Pairs 0.10242972 -0.44551960 -0.96363716
Total 1.15557709 -0.57284790 -0.61952106
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.35147468
Nuclear energy 95.53596772
Kinetic energy 189.57144426
One electron energy -441.46078499
Two electron energy 155.95382153
Virial quotient -1.00210766
Correlation energy -0.61952106
!RSPT2 STATE 3.4 Energy -189.970995744021
Properties without orbital relaxation:
!RSPT2 STATE 3.4 Dipole moment 0.00000000 0.00000000 0.82309555
Dipole moment /Debye 0.00000000 0.00000000 2.09196319
!RSPT expec <3.4|H|3.4> -189.898195338591
Correlation energy -0.63177788
!RSPT3 STATE 3.4 Energy -189.983252562709
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 12 29.29 500 610 700 1000 520 2140 1001 2141 2146 2147
VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF MCSCF MCSCF
2148 2145
MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 194.54 50.94 50.76 51.55 32.10 2.47 6.59 0.02
REAL TIME * 198.95 SEC
DISK USED * 1.56 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 1 Singlet
Number of electrons: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 127 conf 152 CSFs
N elec internal: 13104 conf 32046 CSFs
N-1 el internal: 11977 conf 43708 CSFs
N-2 el internal: 5299 conf 24864 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 32 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 5
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.63102813
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.26D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 43708
Number of internal configurations: 8298
Number of singly external configurations: 2109920
Number of doubly external configurations: 1112300
Total number of contracted configurations: 3230518
Total number of uncontracted configurations: 150448514
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.76D-01 FXMAX= 0.37D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64299882
Zeroth-order valence energy: -9.25373200
Zeroth-order total energy: -117.36076310
First-order energy: -72.27026502
Diagonal Coupling coefficients finished. Storage: 3421105 words, CPU-Time: 0.06 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 681078 words, CPU-time: 0.00 seconds.
A level shift of 0.30 is applied.
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
1 1 1 1.05007236 -0.01502171 -189.64604983 -0.01502171 -0.61593054 0.50D-01 0.11D+00 0.70
2 1 1 1.16077557 -0.64710607 -190.27813419 -0.63208436 0.00522637 0.59D-03 0.43D-03 1.77
3 1 1 1.15408444 -0.64729130 -190.27831943 -0.00018524 -0.00139485 0.17D-04 0.58D-05 2.83
4 1 1 1.15450355 -0.64745750 -190.27848562 -0.00016619 0.00016331 0.60D-06 0.18D-06 3.90
5 1 1 1.15447433 -0.64744994 -190.27847807 0.00000755 -0.00003168 0.25D-07 0.61D-08 4.98
6 1 1 1.15447831 -0.64745119 -190.27847931 -0.00000124 0.00000518 0.11D-08 0.26D-09 6.04
7 1 1 1.15447793 -0.64745107 -190.27847920 0.00000011 -0.00000103 0.55D-10 0.11D-10 7.11
8 1 1 1.15447800 -0.64745109 -190.27847922 -0.00000002 0.00000020 0.27D-11 0.53D-12 8.17
Energies without level shift correction:
8 1 1 1.15447800 -0.60110769 -190.23213582
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00391668 0.00180858
Space S -0.12064573 0.04540257
Space P -0.47654527 0.10726686
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 5.3%
S 17.9% 11.0%
P 0.1% 58.3% 2.0%
Initialization: 1.7%
Other: 3.8%
Total CPU: 8.2 seconds
=====================================
gnormi= 1.00180858 gnorms= 0.04540257 gnormp= 0.10726686 gnorm= 1.15447800
ecorri= -0.00391668 ecorrs= -0.12064573 ecorrp= -0.47654527 ecorr= -0.64745109
Reference coefficients greater than 0.0500000
=============================================
22222220022200 0.9308795
222222/0\22200 -0.2382872
22222200022202 -0.1555573
22222/20\22200 0.1285894
22222020222200 -0.0983247
22222/\0022202 0.0860868
22222/\0222200 -0.0668097
222222/\022200 -0.0649985
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
58 1.4 1.4 15.3 15.3 1 1 1 0.06438014
58 1.4 1.4 12.3 12.3 1 1 1 0.06035484
58 1.4 1.4 12.3 15.3 1 1 1 -0.05261529
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 0.00180858 -0.00391668 0.63901375
Singles 0.04540257 -0.12064570 -0.25989420
Pairs 0.10726686 -0.47654526 -1.02657063
Total 1.15447800 -0.60110764 -0.64745109
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.63102813
Nuclear energy 95.53596772
Kinetic energy 190.00212480
One electron energy -446.50070280
Two electron energy 160.68625587
Virial quotient -1.00145448
Correlation energy -0.64745109
!RSPT2 STATE 1.1 Energy -190.278479217733
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.59499131
Dipole moment /Debye 0.00000000 0.00000000 -4.05379802
!RSPT expec <1.1|H|1.1> -190.204625083857
Correlation energy -0.66220504
!RSPT3 STATE 1.1 Energy -190.293233167700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 12 29.29 500 610 700 1000 520 2140 1001 2141 2146 2147
VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF MCSCF MCSCF
2148 2145
MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 226.82 32.28 50.94 50.76 51.55 32.10 2.47 6.59 0.02
REAL TIME * 231.78 SEC
DISK USED * 1.56 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: 28
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 104 conf 152 CSFs
N elec internal: 12439 conf 50057 CSFs
N-1 el internal: 11053 conf 73304 CSFs
N-2 el internal: 4556 conf 44680 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 32 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 11
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.43242254
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 73304
Number of internal configurations: 12724
Number of singly external configurations: 3501568
Number of doubly external configurations: 1112300
Total number of contracted configurations: 4626592
Total number of uncontracted configurations: 269668972
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.63D-01 FXMAX= 0.29D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64299882
Zeroth-order valence energy: -9.10594466
Zeroth-order total energy: -117.21297576
First-order energy: -72.21944678
Diagonal Coupling coefficients finished. Storage: 3460205 words, CPU-Time: 0.07 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 487604 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 1.05178202 -0.01553461 -189.44795715 -0.01553461 -0.60940584 0.52D-01 0.11D+00 1.04
2 1 1 1.16620976 -0.64933063 -190.08175317 -0.63379602 0.00286619 0.46D-03 0.35D-03 2.83
3 1 1 1.15956708 -0.64900031 -190.08142285 0.00033032 -0.00085219 0.83D-05 0.38D-05 4.61
4 1 1 1.16008334 -0.64917581 -190.08159836 -0.00017550 0.00006239 0.21D-06 0.77D-07 6.39
5 1 1 1.16004562 -0.64916492 -190.08158746 0.00001089 -0.00001246 0.58D-08 0.18D-08 8.17
6 1 1 1.16005176 -0.64916677 -190.08158931 -0.00000185 0.00000131 0.19D-09 0.53D-10 9.94
7 1 1 1.16005116 -0.64916659 -190.08158913 0.00000018 -0.00000026 0.69D-11 0.16D-11 11.71
8 1 1 1.16005128 -0.64916663 -190.08158917 -0.00000004 0.00000003 0.27D-12 0.62D-13 13.48
Energies without level shift correction:
8 1 1 1.16005128 -0.60115124 -190.03357378
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00623938 0.00372747
Space S -0.12504507 0.04915125
Space P -0.46986679 0.10717256
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 5.4%
S 15.4% 17.2%
P 0.1% 57.0% 1.0%
Initialization: 1.0%
Other: 2.7%
Total CPU: 13.5 seconds
=====================================
gnormi= 1.00372747 gnorms= 0.04915125 gnormp= 0.10717256 gnorm= 1.16005128
ecorri= -0.00623938 ecorrs= -0.12504507 ecorrp= -0.46986679 ecorr= -0.64916663
Reference coefficients greater than 0.0500000
=============================================
22222220/22/00 0.8776109
2222222/022/00 0.4038867
22222200/22/02 -0.1259770
222222/0022/02 -0.1118511
22222/20222/00 0.1090243
22222/\0/22/02 0.0881343
22222/2/\22/00 0.0608613
22222/20022/02 -0.0600265
2222220/022/02 -0.0508398
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 0.00372747 -0.00623938 0.63569114
Singles 0.04915125 -0.12504507 -0.27006543
Pairs 0.10717256 -0.46986678 -1.01479234
Total 1.16005128 -0.60115123 -0.64916663
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.43242254
Nuclear energy 95.53596772
Kinetic energy 190.25248801
One electron energy -446.12939951
Two electron energy 160.51184262
Virial quotient -0.99910173
Correlation energy -0.64916663
!RSPT2 STATE 1.4 Energy -190.081589170390
Properties without orbital relaxation:
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.81331489
Dipole moment /Debye 0.00000000 0.00000000 -2.06710486
!RSPT expec <1.4|H|1.4> -190.002209302554
Correlation energy -0.66098185
!RSPT3 STATE 1.4 Energy -190.093404394174
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 12 29.29 500 610 700 1000 520 2140 1001 2141 2146 2147
VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF MCSCF MCSCF
2148 2145
MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 278.33 51.51 32.28 50.94 50.76 51.55 32.10 2.47 6.59 0.02
REAL TIME * 284.09 SEC
DISK USED * 1.56 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: 28
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 104 conf 152 CSFs
N elec internal: 12439 conf 50057 CSFs
N-1 el internal: 11053 conf 73304 CSFs
N-2 el internal: 4556 conf 44680 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 32 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 11
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -189.37188508
1 -189.43242254
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.38D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 73304
Number of internal configurations: 12724
Number of singly external configurations: 3501568
Number of doubly external configurations: 1112300
Total number of contracted configurations: 4626592
Total number of uncontracted configurations: 269668972
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.68D-01 FXMAX= 0.37D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64299882
Zeroth-order valence energy: -12.41443058
Zeroth-order total energy: -120.52146168
First-order energy: -68.85042340
Diagonal Coupling coefficients finished. Storage: 3460205 words, CPU-Time: 0.06 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 487604 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 1.05210709 -0.01563213 -189.38751721 -0.01563213 -0.56255959 0.52D-01 0.93D-01 2.01
2 1 2 1.15187321 -0.62474784 -189.99663292 -0.60911571 -0.00136730 0.25D-03 0.10D-03 3.80
3 1 2 1.15553932 -0.62676932 -189.99865440 -0.00202148 -0.00054428 0.33D-05 0.53D-06 5.60
4 1 2 1.15573522 -0.62683653 -189.99872161 -0.00006721 -0.00002266 0.67D-07 0.84D-08 7.39
5 1 2 1.15574905 -0.62684083 -189.99872591 -0.00000430 -0.00000630 0.16D-08 0.18D-09 9.18
6 1 2 1.15575062 -0.62684130 -189.99872638 -0.00000047 -0.00000041 0.47D-10 0.42D-11 10.96
7 1 2 1.15575086 -0.62684137 -189.99872645 -0.00000007 -0.00000011 0.13D-11 0.14D-12 12.74
Energies without level shift correction:
7 1 2 1.15575086 -0.58011611 -189.95200119
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00969041 0.00559713
Space S -0.14044342 0.05344400
Space P -0.42998229 0.09670972
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 13.1%
S 14.2% 15.7%
P 0.2% 52.0% 0.9%
Initialization: 1.3%
Other: 2.6%
Total CPU: 12.7 seconds
=====================================
gnormi= 1.00559713 gnorms= 0.05344400 gnormp= 0.09670972 gnorm= 1.15575086
ecorri= -0.00969041 ecorrs= -0.14044342 ecorrp= -0.42998229 ecorr= -0.62684137
Reference coefficients greater than 0.0500000
=============================================
2222222/022/00 0.8886802
22222220/22/00 -0.3997492
2222220/022/02 -0.0986575
222222//\22/00 -0.0809384
22222/\/022/02 0.0766063
2222220/222/00 -0.0633686
2222202/222/00 -0.0605294
222222/0022/02 0.0589121
222222/\/22/00 -0.0587745
22222200/22/02 0.0566305
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 0.00559713 -0.00969041 0.60589950
Singles 0.05344400 -0.14044340 -0.30351075
Pairs 0.09670972 -0.42998228 -0.92923012
Total 1.15575086 -0.58011609 -0.62684137
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.37188508
Nuclear energy 95.53596772
Kinetic energy 189.31389668
One electron energy -441.87110823
Two electron energy 156.33641406
Virial quotient -1.00361743
Correlation energy -0.62684137
!RSPT2 STATE 2.4 Energy -189.998726450654
Properties without orbital relaxation:
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.58369665
Dipole moment /Debye 0.00000000 0.00000000 -1.48351173
!RSPT expec <2.4|H|2.4> -189.926843405451
Correlation energy -0.64139357
!RSPT3 STATE 2.4 Energy -190.013278650912
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 12 29.29 500 610 700 1000 520 2140 1001 2141 2146 2147
VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF MCSCF MCSCF
2148 2145
MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 329.17 50.84 51.51 32.28 50.94 50.76 51.55 32.10 2.47 6.59 0.02
REAL TIME * 335.66 SEC
DISK USED * 1.56 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 3
Number of reference states: 1 Roots: 3
Reference symmetry: 4 Triplet
Number of electrons: 28
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 104 conf 152 CSFs
N elec internal: 12439 conf 50057 CSFs
N-1 el internal: 11053 conf 73304 CSFs
N-2 el internal: 4556 conf 44680 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 4
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 32 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 11
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -189.35147468
2 -189.37188508
1 -189.43242254
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.62D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 73304
Number of internal configurations: 12724
Number of singly external configurations: 3501568
Number of doubly external configurations: 1112300
Total number of contracted configurations: 4626592
Total number of uncontracted configurations: 269668972
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.94D-01 FXMAX= 0.31D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64299882
Zeroth-order valence energy: -12.74665847
Zeroth-order total energy: -120.85368957
First-order energy: -68.49778511
Diagonal Coupling coefficients finished. Storage: 3460205 words, CPU-Time: 0.07 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 487604 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 1.04198562 -0.01259569 -189.36407037 -0.01259569 -0.54868730 0.42D-01 0.96D-01 2.25
2 1 3 1.14218676 -0.60622732 -189.95770200 -0.59363164 -0.00200916 0.13D-03 0.13D-03 4.05
3 1 3 1.14686053 -0.60837835 -189.95985303 -0.00215103 -0.00035756 0.15D-05 0.53D-06 5.83
4 1 3 1.14709756 -0.60845447 -189.95992915 -0.00007612 -0.00002203 0.24D-07 0.76D-08 7.61
5 1 3 1.14711149 -0.60845873 -189.95993341 -0.00000425 -0.00000346 0.60D-09 0.12D-09 9.38
6 1 3 1.14711269 -0.60845908 -189.95993376 -0.00000036 -0.00000032 0.15D-10 0.36D-11 11.15
7 1 3 1.14711283 -0.60845912 -189.95993380 -0.00000004 -0.00000005 0.51D-12 0.96D-13 12.93
Energies without level shift correction:
7 1 3 1.14711283 -0.56432527 -189.91579995
Energy contributions for state 1.4:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00580882 0.00262655
Space S -0.11511857 0.04359602
Space P -0.44339788 0.10089025
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 14.9%
S 13.9% 15.4%
P 0.1% 51.1% 1.0%
Initialization: 1.2%
Other: 2.4%
Total CPU: 12.9 seconds
=====================================
gnormi= 1.00262655 gnorms= 0.04359602 gnormp= 0.10089025 gnorm= 1.14711283
ecorri= -0.00580882 ecorrs= -0.11511857 ecorrp= -0.44339788 ecorr= -0.60845912
Reference coefficients greater than 0.0500000
=============================================
222222/00222/0 0.8950243
22222/200222/0 -0.3624600
22222//0\222/0 -0.1593627
22222/\0/222/0 0.1188794
222220/02222/0 -0.0902454
22222/000222/2 0.0753965
22222//\0222/0 -0.0589859
22222020/222/0 0.0536168
RESULTS FOR STATE 3.4
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00262655 -0.00580882 0.59593289
Singles 0.04359602 -0.11511856 -0.24824315
Pairs 0.10089025 -0.44339787 -0.95614885
Total 1.14711283 -0.56432526 -0.60845912
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.35147468
Nuclear energy 95.53596772
Kinetic energy 189.52108783
One electron energy -441.38796224
Two electron energy 155.89206072
Virial quotient -1.00231555
Correlation energy -0.60845912
!RSPT2 STATE 3.4 Energy -189.959933802273
Properties without orbital relaxation:
!RSPT2 STATE 3.4 Dipole moment 0.00000000 0.00000000 0.81016108
Dipole moment /Debye 0.00000000 0.00000000 2.05908920
!RSPT expec <3.4|H|3.4> -189.900290026126
Correlation energy -0.62955313
!RSPT3 STATE 3.4 Energy -189.981027809204
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 12 29.29 500 610 700 1000 520 2140 1001 2141 2146 2147
VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF MCSCF MCSCF
2148 2145
MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT
CPU TIMES * 380.16 50.99 50.84 51.51 32.28 50.94 50.76 51.55 32.10 2.47 6.59
REAL TIME * 387.35 SEC
DISK USED * 1.56 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -189.981027809204
RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
-189.98102781 -190.01327865 -190.09340439 -190.29323317 -189.98325256 -190.01488584 -190.09555319 -190.29468057
**********************************************************************************************************************************
Molpro calculation terminated
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