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CASPT3/Data/archive/cyclopropenone_cas8pt3_avtz_S0min_sa5_5A1.out
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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Working directory : /state/partition1/1200020/molpro.qAQVMri3ul/
Global scratch directory : /state/partition1/1200020/molpro.qAQVMri3ul/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition1/1200020/molpro.qAQVMri3ul/
id : irsamc
Nodes nprocs
compute-15-2.local 1
GA implementation: MPI file
GA implementation (serial work in mppx): MPI file
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
Variables initialized (1009), CPU time= 0.01 sec
***,cyclopropenone, CASPT3(6,8)/aug-cc-pVTZ calculation of 5 A1 singlet states
memory,2000,m
file,2,cycloprop_sa5cas8_avtz_a1.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,8,4,6,1
closed,8,0,3,0
wf,28,1,0
state,5
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,28,1,0}
{RS3,shift=0.3
wf,28,1,0
state,1,2}
{RS3,shift=0.3
wf,28,1,0
state,1,3}
{RS3,shift=0.3
wf,28,1,0
state,1,4}
{RS3,shift=0.3
wf,28,1,0
state,1,5}
{RS3,shift=0.3,ipea=0.25
wf,28,1,0}
{RS3,shift=0.3,ipea=0.25
wf,28,1,0
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,28,1,0
state,1,3}
{RS3,shift=0.3,ipea=0.25
wf,28,1,0
state,1,4}
{RS3,shift=0.3,ipea=0.25
wf,28,1,0
state,1,5}
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(6,8)/aug-cc-pVTZ calculation of 5 A1 singlet st
64 bit serial version DATE: 16-Feb-22 TIME: 15:34:36
**********************************************************************************************************************************
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_sa5cas8_avtz_a1.wfu assigned. Implementation=df Size= 19.98 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(2:5) = 0.00000000 0.00000000 0.00000000 0.00000000
_DMY(2:5) = 0.00000000 0.00000000 0.00000000 0.00000000
_DMZ(1:5) = -1.74117685 0.88880634 0.37611579 -0.44961922 -2.37013560
_ENERGY(1:5) = -189.62429073 -189.38532199 -189.34554789 -189.34014950 -189.23769535
_ENERGY_METHOD = MULTI
_ENERGY_BASIS = aug-cc-pVTZ
_ENUC = 95.53596772
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2142.20000000
_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(1:5) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMY_CC(1:5) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMZ_CC(1:5) = 6.01841257 6.01841257 6.01841257 6.01841257 6.01841257
_DMX_NUC(1:5) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
_DMY_NUC(1:5) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
_DMZ_NUC(1:5) = -3.09024370 -3.09024370 -3.09024370 -3.09024370 -3.09024370
_TRDMX(1:10) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
-0.00000000 -0.00000000 -0.00000000 -0.00000000
_TRDMY(1:10) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
-0.00000000 -0.00000000 -0.00000000 -0.00000000
_TRDMZ(1:10) = -0.00443008 0.55285489 3.20390866 -0.62032790 0.12254785 -0.15456323
-1.80237220 -0.16484486 -0.10087499 -0.34928813
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 9 19.98 500 610 700 1000 520 2140 2141 1001 2142
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.14 0.02
REAL TIME * 0.36 SEC
DISK USED * 31.46 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: 1.27 SEC, REAL TIME: 1.66 SEC
SORT2 READ 87550509. AND WROTE 90461370. INTEGRALS IN 2093 RECORDS. CPU TIME: 1.02 SEC, REAL TIME: 1.27 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 9 19.98 500 610 700 1000 520 2140 2141 1001 2142
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF BASIS MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 6.77 6.62 0.02
REAL TIME * 8.15 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: 8 ( 0 4 3 1 )
Number of external orbitals: 211 ( 76 41 62 32 )
State symmetry 1
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 5
Number of CSFs: 358 (842 determinants, 3136 intermediate states)
Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state averaged)
Wavefunction dump at record 2142.2
Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
Weight factors for state symmetry 1: 0.20000 0.20000 0.20000 0.20000 0.20000
Number of orbital rotations: 1185 ( 9 closed/active, 794 closed/virtual, 0 active/active, 382 active/virtual )
Total number of variables: 5395
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 22 0 -189.38660109 -189.38660109 -0.00000000 0.00002908 0.00000000 0.00000001 0.17E-06 0.94
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.43E-08)
Final energy: -189.38660109
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 4 1 s 0.99829
2.1 2.00000 0.00000 3 1 s 1.00047
3.1 2.00000 0.00000 1 1 s 1.00006
4.1 2.00000 0.00000 3 2 s 0.44640 3 1 pz 0.26029 4 2 s 0.81182
5.1 2.00000 0.00000 1 2 s 0.74982 1 1 py -0.32793 3 2 s 0.34915 3 1 pz -0.34163
6.1 2.00000 0.00000 1 2 s -0.41125 1 1 pz 0.49938 3 2 s 0.46548 4 2 s -0.26133
4 1 pz -0.29075 5 1 s -0.54876 5 3 s 0.29065
7.1 2.00000 0.00000 1 1 py -0.39516 3 2 s -0.26577 3 1 pz -0.40613 4 2 s 0.37477
4 1 pz 0.64641 5 1 s -0.39237
8.1 2.00000 0.00000 1 1 pz 0.44030 1 1 py 0.75802 3 1 pz -0.32330 4 1 pz 0.30962
5 1 s 0.34156
1.2 1.00000 0.00000 1 1 px 0.54633 3 1 px 0.49919 4 1 px 0.44182
2.2 1.00000 0.00000 1 1 px 0.52488 4 1 px -0.75156
3.2 1.00000 0.00000 1 1 px -0.43381 3 1 px 0.88798 3 4 px 0.25523 4 1 px -0.38507
4.2 1.00000 0.00000 1 1 px 0.25119 1 4 px -0.60682 3 4 px -0.55523 4 4 px 0.25319
1.3 2.00000 0.00000 1 1 s 1.00046
2.3 2.00000 0.00000 1 2 s 0.73764 1 1 py 0.35439 3 1 py 0.26611 5 1 s 0.62244
5 3 s -0.30528
3.3 2.00000 0.00000 1 1 pz 0.55674 3 1 py 0.61501 4 1 py 0.32570 5 1 s -0.47942
5 3 s 0.27840
4.3 1.00000 0.00000 1 4 s -0.30484 1 1 pz -0.38778 4 1 py 0.86760
5.3 1.00000 0.00000 1 4 s 0.34620 1 5 s 0.54157 1 3 py -0.93225 1 3 pz 0.81224
1 4 py -1.01294 1 4 pz 1.03584 3 4 py 0.36498 5 3 s 1.28606
5 4 s 2.93421
6.3 1.00000 0.00000 1 4 s 2.56192 1 5 s 22.70535 1 3 py 1.15066 1 3 pz -1.34947
1 4 py -5.72102 1 4 pz 2.12636 1 3 d1- -0.55479 1 3 d2+ -0.48070
3 3 py 0.29785 3 4 py -3.19135 3 3 d1- -0.33445 4 4 py 0.62312
5 2 s -0.51386 5 3 s -4.97764 5 4 s 5.76314 5 3 py 0.89225
5 3 pz -0.62234
1.4 1.00000 0.00000 1 1 px 1.17785
CI Coefficients of symmetry 1
=============================
2200 200 0 0.92427117 -0.00899213 -0.00305169 0.09176802 0.32630932
2200 b0a 0 0.00669983 -0.01980421 -0.69326058 -0.04542801 -0.01004194
2200 a0b 0 -0.00669983 0.01980421 0.69326058 0.04542801 0.01004194
2200 ab0 0 0.03259513 0.68940745 -0.01620969 -0.05332622 -0.05847579
2200 ba0 0 -0.03259513 -0.68940745 0.01620969 0.05332622 0.05847579
2b0a 200 0 -0.01275129 -0.02828582 0.03840793 -0.63866531 0.22757647
2a0b 200 0 0.01275129 0.02828582 -0.03840793 0.63866531 -0.22757647
2ba0 200 0 0.21756699 -0.07560766 0.02816916 -0.22029720 -0.56683954
2ab0 200 0 -0.21756699 0.07560766 -0.02816916 0.22029720 0.56683954
ab20 200 0 -0.04142710 0.01792693 -0.00538753 0.05332086 0.16667885
ba20 200 0 0.04142710 -0.01792693 0.00538753 -0.05332086 -0.16667885
2000 200 2 -0.10509949 0.01306945 -0.00126977 -0.01761169 0.14904313
2020 200 0 -0.04765761 -0.00370408 -0.00284211 -0.02285053 -0.14779449
bbaa 200 0 0.00912676 -0.00690440 0.00615116 -0.09384050 0.00583357
aabb 200 0 0.00912676 -0.00690440 0.00615116 -0.09384050 0.00583357
baba 200 0 -0.00343803 0.00509118 -0.00601192 0.09362905 -0.02722361
abab 200 0 -0.00343803 0.00509118 -0.00601192 0.09362905 -0.02722361
ab00 200 2 0.09028084 -0.00691189 -0.00059350 0.01271641 -0.07182278
ba00 200 2 -0.09028084 0.00691189 0.00059350 -0.01271641 0.07182278
0ba0 200 2 -0.02833579 0.00845755 -0.00358040 0.01430106 0.07273865
0ab0 200 2 0.02833579 -0.00845755 0.00358040 -0.01430106 -0.07273865
0220 200 0 -0.07189643 0.00466537 -0.00151142 0.00439241 0.03834785
0b2a 200 0 -0.00143052 0.00363813 -0.00401710 0.06504554 -0.01410481
0a2b 200 0 0.00143052 -0.00363813 0.00401710 -0.06504554 0.01410481
0200 200 2 -0.06144487 -0.00183966 0.00317949 -0.00690492 -0.03329199
a20b 200 0 -0.02180699 0.00381551 0.00292225 -0.05872751 0.04607095
b20a 200 0 0.02180699 -0.00381551 -0.00292225 0.05872751 -0.04607095
ab00 b0a 2 0.00088416 -0.00004496 -0.05231612 -0.00346000 -0.00133626
ba00 a0b 2 0.00088416 -0.00004496 -0.05231612 -0.00346000 -0.00133626
ab00 a0b 2 -0.00078617 0.00007767 0.05078733 0.00330825 0.00103066
ba00 b0a 2 -0.00078617 0.00007767 0.05078733 0.00330825 0.00103066
0200 a0b 2 0.00106844 -0.00051763 -0.05033264 -0.00326076 -0.00097569
0200 b0a 2 -0.00106844 0.00051763 0.05033264 0.00326076 0.00097569
ba00 ab0 2 -0.00242175 -0.05027474 0.00308257 0.00427938 0.00727163
ab00 ba0 2 -0.00242175 -0.05027474 0.00308257 0.00427938 0.00727163
Energy: -189.62429073 -189.38532199 -189.34554789 -189.34014950 -189.23769535
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -189.624290730037
Nuclear energy 95.53596772
Kinetic energy 190.15453205
One electron energy -447.67389948
Two electron energy 162.51364103
Virial ratio 1.99721152
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.74117685
Dipole moment /Debye 0.00000000 0.00000000 -4.42534025
Results for state 2.1
=====================
!MCSCF STATE 2.1 Energy -189.385321993693
Nuclear energy 95.53596772
Kinetic energy 188.47078672
One electron energy -440.99013324
Two electron energy 156.06884353
Virial ratio 2.00485240
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 0.88880646
Dipole moment /Debye 0.00000000 0.00000000 2.25897272
Results for state 3.1
=====================
!MCSCF STATE 3.1 Energy -189.345547893614
Nuclear energy 95.53596772
Kinetic energy 188.44478957
One electron energy -440.89135481
Two electron energy 156.00983920
Virial ratio 2.00477996
!MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000 0.37611567
Dipole moment /Debye 0.00000000 0.00000000 0.95592807
Results for state 4.1
=====================
!MCSCF STATE 4.1 Energy -189.340149495135
Nuclear energy 95.53596772
Kinetic energy 188.80287291
One electron energy -442.05934035
Two electron energy 157.18322314
Virial ratio 2.00284570
!MCSCF STATE 4.1 Dipole moment 0.00000000 0.00000000 -0.44961891
Dipole moment /Debye 0.00000000 0.00000000 -1.14274242
Results for state 5.1
=====================
!MCSCF STATE 5.1 Energy -189.237695354295
Nuclear energy 95.53596772
Kinetic energy 190.63326305
One electron energy -447.21086284
Two electron energy 162.43719977
Virial ratio 1.99267931
!MCSCF STATE 5.1 Dipole moment 0.00000000 0.00000000 -2.37013555
Dipole moment /Debye 0.00000000 0.00000000 -6.02388911
State-averaged charge density matrix saved on record 2142.2 (density set 1)
Expectation values: (only non-zero values are shown)
!MCSCF expec <1.1|DMZ|1.1> -1.741176845667 au = -4.425340247411 Debye
!MCSCF expec <2.1|DMZ|2.1> 0.888806458957 au = 2.258972719955 Debye
!MCSCF expec <3.1|DMZ|3.1> 0.376115673091 au = 0.955928072415 Debye
!MCSCF expec <4.1|DMZ|4.1> -0.449618905856 au = -1.142742418745 Debye
!MCSCF expec <5.1|DMZ|5.1> -2.370135551416 au = -6.023889114767 Debye
Transition values: (only non-zero values with the ground state are shown)
!MCSCF trans <1.1|DMZ|2.1> -0.004430110050 au = -0.011259479102 Debye
!MCSCF trans <1.1|DMZ|3.1> 0.552855349595 au = 1.405126099423 Debye
!MCSCF trans <1.1|DMZ|4.1> -0.620327657618 au = -1.576612368048 Debye
!MCSCF trans <1.1|DMZ|5.1> -1.802372131050 au = -4.580872960833 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -20.68966 4 1 s 0.99829
2.1 2.00000 -11.42119 3 1 s 1.00047
3.1 2.00000 -11.37700 1 1 s 1.00006
4.1 2.00000 -1.50132 3 2 s 0.44640 3 1 pz 0.26029 4 2 s 0.81182
5.1 2.00000 -1.28597 1 2 s 0.74982 1 1 py -0.32793 3 2 s 0.34915 3 1 pz -0.34163
6.1 2.00000 -0.85828 1 2 s -0.41125 1 1 pz 0.49938 3 2 s 0.46548 4 2 s -0.26133
4 1 pz -0.29075 5 1 s -0.54876 5 3 s 0.29065
7.1 2.00000 -0.78716 1 1 py -0.39516 3 2 s -0.26577 3 1 pz -0.40613 4 2 s 0.37477
4 1 pz 0.64641 5 1 s -0.39237
8.1 2.00000 -0.63127 1 1 pz 0.44030 1 1 py 0.75802 3 1 pz -0.32330 4 1 pz 0.30962
5 1 s 0.34156
1.2 1.91765 -0.64909 1 1 px 0.39396 3 1 px 0.50903 4 1 px 0.60089
2.2 1.59403 -0.45276 1 1 px 0.65249 4 1 px -0.61207
3.2 0.20536 0.05346 1 4 px -0.62038 3 1 px 0.34782 3 4 px -0.41128
4.2 0.23000 0.10220 1 1 px -0.48957 3 1 px 0.80809 3 4 px 0.45208 4 1 px -0.41672
4 4 px -0.26654
1.3 2.00000 -11.37545 1 1 s 1.00046
2.3 2.00000 -0.88190 1 2 s 0.73764 1 1 py 0.35439 3 1 py 0.26611 5 1 s 0.62244
5 3 s -0.30528
3.3 2.00000 -0.65735 1 1 pz 0.55674 3 1 py 0.61501 4 1 py 0.32570 5 1 s -0.47942
5 3 s 0.27840
4.3 1.59899 -0.44097 1 4 s -0.30610 1 1 pz -0.38727 4 1 py 0.86718
5.3 0.20042 0.02457 1 4 s 1.08663 1 5 s 7.19914 1 3 py -0.55372 1 3 pz 0.37977
1 4 py -2.65167 1 4 pz 1.61563 3 4 py -0.59016 5 4 s 4.50019
6.3 0.19991 0.07310 1 4 s 2.34559 1 5 s 21.54073 1 3 py 1.37483 1 3 pz -1.52910
1 4 py -5.16961 1 4 pz 1.72742 1 3 d1- -0.51906 1 3 d2+ -0.45625
3 3 py 0.35148 3 4 py -3.15755 3 3 d1- -0.34254 4 4 py 0.64776
5 2 s -0.51006 5 3 s -5.13633 5 4 s 4.64447 5 3 py 0.89846
5 3 pz -0.62753
1.4 0.05364 0.11262 1 1 px 1.17785
Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2)
Reoptimze the CI vectors with pseudo canonical orbitals
CI Coefficients of symmetry 1
=============================
2200 200 0 0.93850503 -0.00526985 -0.00282323 0.07516270 0.28802393
2200 b0a 0 0.01271029 0.18384130 -0.66570679 -0.05929767 -0.02794013
2200 a0b 0 -0.01271029 -0.18384130 0.66570679 0.05929767 0.02794013
2200 ab0 0 0.02325995 0.66227182 0.18741799 -0.03803818 -0.05511580
2200 ba0 0 -0.02325995 -0.66227182 -0.18741799 0.03803818 0.05511580
2ba0 200 0 0.06121448 -0.05397901 0.04280211 -0.64251305 -0.02545920
2ab0 200 0 -0.06121448 0.05397901 -0.04280211 0.64251305 0.02545920
2b0a 200 0 0.16496597 -0.05392061 0.00677151 0.04205078 -0.59537426
2a0b 200 0 -0.16496597 0.05392061 -0.00677151 -0.04205078 0.59537426
a2b0 200 0 0.00407561 -0.01391700 0.02007027 -0.21666619 0.03146524
b2a0 200 0 -0.00407561 0.01391700 -0.02007027 0.21666619 -0.03146524
a20b 200 0 0.06331700 -0.02592979 0.01738961 0.01358432 -0.18041484
b20a 200 0 -0.06331700 0.02592979 -0.01738961 -0.01358432 0.18041484
2000 200 2 -0.14551707 0.01480781 -0.00060092 -0.02249407 0.17484760
2002 200 0 -0.04716801 -0.00561950 -0.00213746 -0.02449254 -0.16323532
ba02 200 0 0.03543980 -0.01293711 0.00290703 0.00134921 -0.12204042
ab02 200 0 -0.03543980 0.01293711 -0.00290703 -0.00134921 0.12204042
abba 200 0 0.01358527 -0.01009662 0.00762569 -0.10500728 -0.01857268
baab 200 0 0.01358527 -0.01009662 0.00762569 -0.10500728 -0.01857268
0202 200 0 -0.08035214 0.01008980 -0.00302827 0.00813905 0.10183385
aabb 200 0 -0.00769962 0.00597473 -0.00552021 0.08503186 -0.00632487
bbaa 200 0 -0.00769962 0.00597473 -0.00552021 0.08503186 -0.00632487
2000 a0b 2 0.00130223 0.02077996 -0.07093928 -0.00646875 -0.00365761
2000 b0a 2 -0.00130223 -0.02077996 0.07093928 0.00646875 0.00365761
ab00 200 2 0.07062931 -0.00239255 -0.00156622 0.00802197 -0.02395383
ba00 200 2 -0.07062931 0.00239255 0.00156622 -0.00802197 0.02395383
2000 ab0 2 -0.00157233 -0.06676112 -0.01707153 0.00453505 0.00753267
2000 ba0 2 0.00157233 0.06676112 0.01707153 -0.00453505 -0.00753267
0ab2 200 0 0.00242988 -0.00374675 0.00390611 -0.06306819 0.01285415
0ba2 200 0 -0.00242988 0.00374675 -0.00390611 0.06306819 -0.01285415
0b0a 200 2 -0.02124076 0.00597174 -0.00190041 -0.00303647 0.06224524
0a0b 200 2 0.02124076 -0.00597174 0.00190041 0.00303647 -0.06224524
b00a 200 2 0.01411409 -0.00595729 0.00212676 0.00355364 -0.06178092
a00b 200 2 -0.01411409 0.00595729 -0.00212676 -0.00355364 0.06178092
20ba 200 0 0.00051842 0.00463528 -0.00075721 0.02227314 0.05741258
20ab 200 0 -0.00051842 -0.00463528 0.00075721 -0.02227314 -0.05741258
2b0a ab0 0 -0.00608758 -0.05388356 -0.02445315 0.00031120 -0.00694677
2a0b ba0 0 -0.00608758 -0.05388356 -0.02445315 0.00031120 -0.00694677
0200 200 2 -0.02310587 -0.00415475 0.00256319 -0.00081659 -0.05294293
b0a0 200 2 0.00306133 -0.00398728 0.00399604 -0.05124778 0.00033968
a0b0 200 2 -0.00306133 0.00398728 -0.00399604 0.05124778 -0.00033968
Energy: -189.62429073 -189.38532199 -189.34554789 -189.34014950 -189.23769535
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 498.44 500 700 610 900 950 970 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 19.98 500 610 700 1000 520 2140 2141 1001 2142
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF BASIS MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 8.51 1.74 6.62 0.02
REAL TIME * 10.07 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: 270 conf 358 CSFs
N elec internal: 38892 conf 116424 CSFs
N-1 el internal: 29624 conf 129304 CSFs
N-2 el internal: 10822 conf 61439 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: 8 ( 0 4 3 1 )
Number of external orbitals: 211 ( 76 41 62 32 )
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 0.58 sec, npass= 1 Memory used: 1.81 MW
Number of p-space configurations: 6
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.62429073
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.15D-04
Number of N-2 electron functions: 224
Number of N-1 electron functions: 129304
Number of internal configurations: 29546
Number of singly external configurations: 6229252
Number of doubly external configurations: 1261505
Total number of contracted configurations: 7520303
Total number of uncontracted configurations: 370643930
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.75D-01 FXMAX= 0.34D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64314206
Zeroth-order valence energy: -14.04067738
Zeroth-order total energy: -122.14785172
First-order energy: -67.47643901
Diagonal Coupling coefficients finished. Storage: 9643891 words, CPU-Time: 0.19 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 956369 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 1.05960101 -0.01788030 -189.64217103 -0.01788030 -0.63636053 0.60D-01 0.12D+00 3.64
2 1 1 1.17136284 -0.66537856 -190.28966929 -0.64749826 0.00700138 0.97D-03 0.56D-03 7.54
3 1 1 1.16260954 -0.66549137 -190.28978210 -0.00011280 -0.00167250 0.33D-04 0.95D-05 11.41
4 1 1 1.16318041 -0.66572129 -190.29001202 -0.00022992 0.00023612 0.14D-05 0.31D-06 15.26
5 1 1 1.16313613 -0.66571008 -190.29000081 0.00001121 -0.00004571 0.70D-07 0.12D-07 19.11
6 1 1 1.16314145 -0.66571178 -190.29000251 -0.00000170 0.00000857 0.37D-08 0.57D-09 22.95
7 1 1 1.16314090 -0.66571161 -190.29000234 0.00000017 -0.00000178 0.21D-09 0.29D-10 26.78
8 1 1 1.16314098 -0.66571164 -190.29000237 -0.00000002 0.00000038 0.12D-10 0.15D-11 30.61
Energies without level shift correction:
8 1 1 1.16314098 -0.61676934 -190.24106007
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00439685 0.00217439
Space S -0.12796731 0.05200068
Space P -0.48440519 0.10896591
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 6.5%
S 18.3% 11.0%
P 0.1% 56.8% 0.5%
Initialization: 3.9%
Other: 2.8%
Total CPU: 30.6 seconds
=====================================
gnormi= 1.00217439 gnorms= 0.05200068 gnormp= 0.10896591 gnorm= 1.16314098
ecorri= -0.00439685 ecorrs= -0.12796731 ecorrp= -0.48440519 ecorr= -0.66571164
Reference coefficients greater than 0.0500000
=============================================
222222200222000 0.9385050
222222/0\222000 -0.2332972
222222000222002 -0.1455171
22222/\00222002 0.0998850
22222/20\222000 0.0895439
222222/\0222000 -0.0865705
222220202222000 -0.0803522
22222/\02222000 -0.0501195
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
66 1.4 1.4 12.3 12.3 1 1 1 0.07232605
66 1.4 1.4 15.3 15.3 1 1 1 0.05205768
66 1.4 1.4 12.3 15.3 1 1 1 0.05129628
29 2.2 2.2 12.3 12.3 1 1 1 0.05124029
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 0.00217439 -0.00439685 0.65622003
Singles 0.05200068 -0.12796724 -0.27624364
Pairs 0.10896591 -0.48440516 -1.04568803
Total 1.16314098 -0.61676925 -0.66571164
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.62429073
Nuclear energy 95.53596772
Kinetic energy 189.96167357
One electron energy -446.47190165
Two electron energy 160.64593157
Virial quotient -1.00172839
Correlation energy -0.66571164
!RSPT2 STATE 1.1 Energy -190.290002365813
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.63260720
Dipole moment /Debye 0.00000000 0.00000000 -4.14940181
!RSPT expec <1.1|H|1.1> -190.202518805349
Correlation energy -0.67256071
!RSPT3 STATE 1.1 Energy -190.296851435706
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 498.44 500 700 610 900 950 970 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 19.98 500 610 700 1000 520 2140 2141 1001 2142
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 141.28 132.77 1.74 6.62 0.02
REAL TIME * 144.49 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: 1 Singlet
Number of electrons: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 270 conf 358 CSFs
N elec internal: 38892 conf 116424 CSFs
N-1 el internal: 29624 conf 129304 CSFs
N-2 el internal: 10822 conf 61439 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: 8 ( 0 4 3 1 )
Number of external orbitals: 211 ( 76 41 62 32 )
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 6
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -189.38532199
1 -189.62429073
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-04
Number of N-2 electron functions: 225
Number of N-1 electron functions: 129304
Number of internal configurations: 29546
Number of singly external configurations: 6229252
Number of doubly external configurations: 1267562
Total number of contracted configurations: 7526360
Total number of uncontracted configurations: 370643930
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.69D-01 FXMAX= 0.42D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64314206
Zeroth-order valence energy: -17.61199584
Zeroth-order total energy: -125.71917018
First-order energy: -63.66615181
Diagonal Coupling coefficients finished. Storage: 9643944 words, CPU-Time: 0.19 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 956581 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 1.06014456 -0.01804337 -189.40336536 -0.01804337 -0.57374050 0.60D-01 0.95D-01 6.00
2 1 2 1.16347690 -0.64251428 -190.02783628 -0.62447091 -0.00216071 0.37D-03 0.12D-03 9.91
3 1 2 1.16768623 -0.64491973 -190.03024172 -0.00240544 -0.00065552 0.60D-05 0.84D-06 13.80
4 1 2 1.16793386 -0.64500708 -190.03032908 -0.00008736 -0.00003208 0.23D-06 0.19D-07 17.68
5 1 2 1.16795736 -0.64501447 -190.03033647 -0.00000739 -0.00000928 0.77D-08 0.82D-09 21.55
6 1 2 1.16796032 -0.64501536 -190.03033736 -0.00000089 -0.00000072 0.57D-09 0.28D-10 25.41
7 1 2 1.16796095 -0.64501555 -190.03033754 -0.00000018 -0.00000023 0.21D-10 0.22D-11 29.28
Energies without level shift correction:
7 1 2 1.16796095 -0.59462726 -189.97994926
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.01127178 0.00742043
Space S -0.14765653 0.06184968
Space P -0.43569896 0.09869084
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 17.6%
S 16.8% 10.0%
P 0.1% 50.9% 0.5%
Initialization: 1.4%
Other: 2.7%
Total CPU: 29.3 seconds
=====================================
gnormi= 1.00742043 gnorms= 0.06184968 gnormp= 0.09869084 gnorm= 1.16796095
ecorri= -0.01127178 ecorrs= -0.14765653 ecorrp= -0.43569896 ecorr= -0.64501555
Reference coefficients greater than 0.0500000
=============================================
22222220022/\00 0.9365922
22222220022/0\0 -0.2599963
222222/0\22/\00 0.0947563
22222200022/\02 -0.0944141
22222/\0022/\02 0.0848146
222222/\0222000 0.0763383
222222/0\222000 0.0762554
22222200222/\00 -0.0556735
22222020222/\00 -0.0532960
Internal coefficients greater than 0.0500000
=============================================
222222/0\2/2\00 0.0537752
RESULTS FOR STATE 2.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00742043 -0.01127177 0.62056161
Singles 0.06184968 -0.14765649 -0.32033763
Pairs 0.09869084 -0.43569894 -0.94523953
Total 1.16796095 -0.59462720 -0.64501555
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.38532199
Nuclear energy 95.53596772
Kinetic energy 189.35525429
One electron energy -441.33143212
Two electron energy 155.76512686
Virial quotient -1.00356517
Correlation energy -0.64501555
!RSPT2 STATE 2.1 Energy -190.030337542818
Properties without orbital relaxation:
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.72758729
Dipole moment /Debye 0.00000000 0.00000000 1.84922131
!RSPT expec <2.1|H|2.1> -189.938705743479
Correlation energy -0.64633064
!RSPT3 STATE 2.1 Energy -190.031652637644
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 498.44 500 700 610 900 950 970 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 19.98 500 610 700 1000 520 2140 2141 1001 2142
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 272.84 131.56 132.77 1.74 6.62 0.02
REAL TIME * 277.22 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: 1 Singlet
Number of electrons: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 270 conf 358 CSFs
N elec internal: 38892 conf 116424 CSFs
N-1 el internal: 29624 conf 129304 CSFs
N-2 el internal: 10822 conf 61439 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: 8 ( 0 4 3 1 )
Number of external orbitals: 211 ( 76 41 62 32 )
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 6
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -189.34554789
2 -189.38532199
1 -189.62429073
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.61D-05
Number of N-2 electron functions: 225
Number of N-1 electron functions: 129304
Number of internal configurations: 29546
Number of singly external configurations: 6229252
Number of doubly external configurations: 1267562
Total number of contracted configurations: 7526360
Total number of uncontracted configurations: 370643930
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.64D-01 FXMAX= 0.39D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64314206
Zeroth-order valence energy: -17.61516759
Zeroth-order total energy: -125.72234193
First-order energy: -63.62320596
Diagonal Coupling coefficients finished. Storage: 9643944 words, CPU-Time: 0.19 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 956581 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 1.06069342 -0.01820803 -189.36375592 -0.01820803 -0.57395255 0.61D-01 0.95D-01 11.07
2 1 3 1.16337932 -0.64222001 -189.98776790 -0.62401198 -0.00165843 0.37D-03 0.12D-03 14.97
3 1 3 1.16754567 -0.64453924 -189.99008713 -0.00231923 -0.00059967 0.55D-05 0.83D-06 18.83
4 1 3 1.16778704 -0.64462303 -189.99017093 -0.00008380 -0.00002491 0.24D-06 0.17D-07 22.68
5 1 3 1.16780948 -0.64463004 -189.99017793 -0.00000700 -0.00000785 0.78D-08 0.85D-09 26.54
6 1 3 1.16781249 -0.64463094 -189.99017883 -0.00000090 -0.00000057 0.59D-09 0.29D-10 30.37
7 1 3 1.16781310 -0.64463112 -189.99017901 -0.00000018 -0.00000019 0.23D-10 0.23D-11 34.21
Energies without level shift correction:
7 1 3 1.16781310 -0.59428719 -189.93983508
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.01139695 0.00760579
Space S -0.14838247 0.06197786
Space P -0.43450776 0.09822946
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 29.9%
S 14.3% 8.5%
P 0.1% 43.3% 0.4%
Initialization: 1.1%
Other: 2.3%
Total CPU: 34.2 seconds
=====================================
gnormi= 1.00760579 gnorms= 0.06197786 gnormp= 0.09822946 gnorm= 1.16781310
ecorri= -0.01139695 ecorrs= -0.14838247 ecorrp= -0.43450776 ecorr= -0.64463112
Reference coefficients greater than 0.0500000
=============================================
22222220022/0\0 0.9414579
22222220022/\00 0.2650451
22222200022/0\2 -0.1003244
22222/\0022/0\2 0.0891838
222222/\0222000 -0.0604629
222222/0\22/0\0 0.0589276
22222200222/0\0 -0.0558794
22222020222/0\0 -0.0532182
Internal coefficients greater than 0.0500000
=============================================
222222/0\2/20\0 0.0551841
RESULTS FOR STATE 3.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00760579 -0.01139695 0.61990622
Singles 0.06197786 -0.14838244 -0.32190480
Pairs 0.09822946 -0.43450775 -0.94263254
Total 1.16781310 -0.59428714 -0.64463112
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.34554789
Nuclear energy 95.53596772
Kinetic energy 189.34115858
One electron energy -441.21884696
Two electron energy 155.69270023
Virial quotient -1.00342778
Correlation energy -0.64463112
!RSPT2 STATE 3.1 Energy -189.990179014033
Properties without orbital relaxation:
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 0.28100428
Dipole moment /Debye 0.00000000 0.00000000 0.71419485
!RSPT expec <3.1|H|3.1> -189.897728639421
Correlation energy -0.64484394
!RSPT3 STATE 3.1 Energy -189.990391837278
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 498.44 500 700 610 900 950 970 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 19.98 500 610 700 1000 520 2140 2141 1001 2142
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 409.22 136.38 131.56 132.77 1.74 6.62 0.02
REAL TIME * 414.84 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: 4
Number of reference states: 1 Roots: 4
Reference symmetry: 1 Singlet
Number of electrons: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 270 conf 358 CSFs
N elec internal: 38892 conf 116424 CSFs
N-1 el internal: 29624 conf 129304 CSFs
N-2 el internal: 10822 conf 61439 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: 8 ( 0 4 3 1 )
Number of external orbitals: 211 ( 76 41 62 32 )
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 6
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
4 -189.34014950
2 -189.38532199
3 -189.34554789
1 -189.62429073
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.29D-04
Number of N-2 electron functions: 225
Number of N-1 electron functions: 129304
Number of internal configurations: 29546
Number of singly external configurations: 6229252
Number of doubly external configurations: 1267562
Total number of contracted configurations: 7526360
Total number of uncontracted configurations: 370643930
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.95D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64314206
Zeroth-order valence energy: -16.83392915
Zeroth-order total energy: -124.94110350
First-order energy: -64.39904600
Diagonal Coupling coefficients finished. Storage: 9643944 words, CPU-Time: 0.19 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 956581 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 4 1.05144061 -0.01543218 -189.35558168 -0.01543218 -0.56828131 0.51D-01 0.10D+00 10.23
2 1 4 1.15692038 -0.62728878 -189.96743827 -0.61185659 -0.00145744 0.12D-03 0.90D-04 14.10
3 1 4 1.15986686 -0.62869549 -189.96884498 -0.00140671 -0.00033176 0.22D-05 0.28D-06 17.96
4 1 4 1.15997809 -0.62873273 -189.96888223 -0.00003725 -0.00001694 0.39D-07 0.11D-07 21.80
5 1 4 1.15998653 -0.62873534 -189.96888483 -0.00000261 -0.00000313 0.16D-08 0.13D-09 25.63
6 1 4 1.15998741 -0.62873560 -189.96888509 -0.00000026 -0.00000028 0.46D-10 0.98D-11 29.46
7 1 4 1.15998759 -0.62873565 -189.96888515 -0.00000005 -0.00000006 0.21D-11 0.17D-12 33.29
Energies without level shift correction:
7 1 4 1.15998759 -0.58073938 -189.92088887
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00616954 0.00297801
Space S -0.12403933 0.05312226
Space P -0.45053050 0.10388732
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 28.2%
S 14.8% 8.7%
P 0.1% 44.3% 0.5%
Initialization: 1.1%
Other: 2.2%
Total CPU: 33.3 seconds
=====================================
gnormi= 1.00297801 gnorms= 0.05312226 gnormp= 0.10388732 gnorm= 1.15998759
ecorri= -0.00616954 ecorrs= -0.12403933 ecorrp= -0.45053050 ecorr= -0.62873565
Reference coefficients greater than 0.0500000
=============================================
222222/\0222000 0.9086505
22222/2\0222000 -0.3064129
22222//\\222000 0.1472794
22222/\/\222000 0.1249829
222220/\2222000 -0.0891918
22222220022/0\0 0.0838596
222222200222000 0.0751627
22222/0\0222002 0.0724753
222222/0\222000 -0.0594687
22222220022/\00 -0.0537941
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
67 1.4 1.4 12.3 12.3 1 1 1 0.05458222
RESULTS FOR STATE 4.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00297801 -0.00616954 0.61537676
Singles 0.05312226 -0.12403932 -0.26858158
Pairs 0.10388732 -0.45053049 -0.97553084
Total 1.15998759 -0.58073936 -0.62873565
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.34014950
Nuclear energy 95.53596772
Kinetic energy 189.56651124
One electron energy -442.19228921
Two electron energy 156.68743635
Virial quotient -1.00212260
Correlation energy -0.62873565
!RSPT2 STATE 4.1 Energy -189.968885146961
Properties without orbital relaxation:
!RSPT2 STATE 4.1 Dipole moment 0.00000000 0.00000000 -0.44410433
Dipole moment /Debye 0.00000000 0.00000000 -1.12872669
!RSPT expec <4.1|H|4.1> -189.887577897402
Correlation energy -0.63501016
!RSPT3 STATE 4.1 Energy -189.975159651328
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 498.44 500 700 610 900 950 970 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 19.98 500 610 700 1000 520 2140 2141 1001 2142
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 544.69 135.47 136.38 131.56 132.77 1.74 6.62 0.02
REAL TIME * 551.54 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: 5
Number of reference states: 1 Roots: 5
Reference symmetry: 1 Singlet
Number of electrons: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 270 conf 358 CSFs
N elec internal: 38892 conf 116424 CSFs
N-1 el internal: 29624 conf 129304 CSFs
N-2 el internal: 10822 conf 61439 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: 8 ( 0 4 3 1 )
Number of external orbitals: 211 ( 76 41 62 32 )
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 6
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
5 -189.23769535
2 -189.38532199
3 -189.34554789
4 -189.34014950
1 -189.62429073
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.36D-04
Number of N-2 electron functions: 224
Number of N-1 electron functions: 129304
Number of internal configurations: 29546
Number of singly external configurations: 6229252
Number of doubly external configurations: 1261505
Total number of contracted configurations: 7520303
Total number of uncontracted configurations: 370643930
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.71D-01 FXMAX= 0.63D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64314206
Zeroth-order valence energy: -13.47918299
Zeroth-order total energy: -121.58635734
First-order energy: -67.65133801
Diagonal Coupling coefficients finished. Storage: 9643891 words, CPU-Time: 0.20 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 956369 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 5 1.14088094 -0.04226428 -189.27995964 -0.04226428 -0.71539446 0.14D+00 0.13D+00 17.65
2 1 5 1.24197030 -0.75292234 -189.99061770 -0.71065806 0.01348325 0.33D-02 0.19D-02 21.52
3 1 5 1.23757823 -0.75779855 -189.99549390 -0.00487620 -0.00491755 0.36D-03 0.79D-04 25.39
4 1 5 1.23713076 -0.75797276 -189.99566812 -0.00017421 0.00100436 0.24D-04 0.80D-05 29.24
5 1 5 1.23751802 -0.75811169 -189.99580705 -0.00013893 -0.00029864 0.29D-05 0.54D-06 33.08
6 1 5 1.23741325 -0.75808220 -189.99577755 0.00002949 0.00007642 0.23D-06 0.61D-07 36.92
7 1 5 1.23745603 -0.75809519 -189.99579055 -0.00001299 -0.00002385 0.28D-07 0.47D-08 40.75
8 1 5 1.23744503 -0.75809193 -189.99578728 0.00000327 0.00000650 0.23D-08 0.56D-09 44.58
9 1 5 1.23744932 -0.75809321 -189.99578857 -0.00000129 -0.00000211 0.32D-09 0.45D-10 48.40
10 1 5 1.23744824 -0.75809289 -189.99578824 0.00000032 0.00000059 0.26D-10 0.59D-11 52.24
11 1 5 1.23744867 -0.75809302 -189.99578837 -0.00000013 -0.00000020 0.43D-11 0.47D-12 56.08
Energies without level shift correction:
11 1 5 1.23744867 -0.68685842 -189.92455377
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00609946 0.00375640
Space S -0.18359909 0.11949018
Space P -0.49715987 0.11420209
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 30.0%
S 14.0% 8.5%
P 0.1% 44.2% 0.4%
Initialization: 0.7%
Other: 2.2%
Total CPU: 56.1 seconds
=====================================
gnormi= 1.00375640 gnorms= 0.11949018 gnormp= 0.11420209 gnorm= 1.23744867
ecorri= -0.00609946 ecorrs= -0.18359909 ecorrp= -0.49715987 ecorr= -0.75809302
Reference coefficients greater than 0.0500000
=============================================
222222/0\222000 0.8419865
222222200222000 0.2880239
22222/20\222000 -0.2551445
222222000222002 0.1748477
22222/\02222000 0.1725912
222222002222000 -0.1632358
222220202222000 0.1018342
222220/0\222002 -0.0880280
22222/00\222002 0.0873715
2222220/\222000 -0.0811929
22222220022/\00 -0.0779455
222220200222002 -0.0529431
Coefficients of singly external configurations greater than 0.0500000
=====================================================================
22222220022\000 12.3 0.0967875
222222\00222000 6.2 0.0784910
22222220022\000 15.3 0.0702450
22222220022\000 17.3 -0.0560346
22222220022\000 14.3 -0.0517152
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
66 1.4 1.4 12.3 12.3 1 1 1 0.05228843
RESULTS FOR STATE 5.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00375640 -0.00609946 0.74462901
Singles 0.11949018 -0.18359912 -0.40528062
Pairs 0.11420209 -0.49715989 -1.09744141
Total 1.23744867 -0.68685847 -0.75809302
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.23769535
Nuclear energy 95.53596772
Kinetic energy 190.32115959
One electron energy -445.76870174
Two electron energy 160.23694565
Virial quotient -0.99829041
Correlation energy -0.75809302
!RSPT2 STATE 5.1 Energy -189.995788372159
Properties without orbital relaxation:
!RSPT2 STATE 5.1 Dipole moment 0.00000000 0.00000000 -2.07956266
Dipole moment /Debye 0.00000000 0.00000000 -5.28537485
!RSPT expec <5.1|H|5.1> -189.827056066227
Correlation energy -0.72930365
!RSPT3 STATE 5.1 Energy -189.966999002000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 498.44 500 700 610 900 950 970 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 19.98 500 610 700 1000 520 2140 2141 1001 2142
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 703.23 158.54 135.47 136.38 131.56 132.77 1.74 6.62 0.02
REAL TIME * 711.80 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)
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: 270 conf 358 CSFs
N elec internal: 38892 conf 116424 CSFs
N-1 el internal: 29624 conf 129304 CSFs
N-2 el internal: 10822 conf 61439 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: 8 ( 0 4 3 1 )
Number of external orbitals: 211 ( 76 41 62 32 )
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 6
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.62429073
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.15D-04
Number of N-2 electron functions: 224
Number of N-1 electron functions: 129304
Number of internal configurations: 29546
Number of singly external configurations: 6229252
Number of doubly external configurations: 1261505
Total number of contracted configurations: 7520303
Total number of uncontracted configurations: 370643930
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.75D-01 FXMAX= 0.34D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64314206
Zeroth-order valence energy: -9.12152705
Zeroth-order total energy: -117.22870140
First-order energy: -72.39558933
Diagonal Coupling coefficients finished. Storage: 9643891 words, CPU-Time: 0.19 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 956369 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 1.05288762 -0.01586629 -189.64015702 -0.01586629 -0.62988254 0.53D-01 0.12D+00 2.85
2 1 1 1.16624866 -0.65911730 -190.28340803 -0.64325101 0.00588910 0.64D-03 0.50D-03 6.72
3 1 1 1.15744895 -0.65885869 -190.28314942 0.00025861 -0.00135912 0.17D-04 0.65D-05 10.59
4 1 1 1.15803417 -0.65907395 -190.28336468 -0.00021527 0.00016681 0.56D-06 0.16D-06 14.45
5 1 1 1.15798941 -0.65906159 -190.28335232 0.00001236 -0.00002951 0.22D-07 0.51D-08 18.32
6 1 1 1.15799484 -0.65906328 -190.28335401 -0.00000168 0.00000483 0.92D-09 0.18D-09 22.15
7 1 1 1.15799428 -0.65906311 -190.28335384 0.00000017 -0.00000090 0.41D-10 0.74D-11 26.00
8 1 1 1.15799437 -0.65906313 -190.28335386 -0.00000003 0.00000017 0.19D-11 0.32D-12 29.83
Energies without level shift correction:
8 1 1 1.15799437 -0.61166482 -190.23595555
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00427606 0.00203044
Space S -0.12353816 0.04733021
Space P -0.48385060 0.10863372
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 6.7%
S 18.9% 11.2%
P 0.1% 58.4% 0.6%
Initialization: 1.3%
Other: 2.8%
Total CPU: 29.8 seconds
=====================================
gnormi= 1.00203044 gnorms= 0.04733021 gnormp= 0.10863372 gnorm= 1.15799437
ecorri= -0.00427606 ecorrs= -0.12353816 ecorrp= -0.48385060 ecorr= -0.65906313
Reference coefficients greater than 0.0500000
=============================================
222222200222000 0.9385050
222222/0\222000 -0.2332972
222222000222002 -0.1455171
22222/\00222002 0.0998850
22222/20\222000 0.0895439
222222/\0222000 -0.0865705
222220202222000 -0.0803522
22222/\02222000 -0.0501195
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
66 1.4 1.4 12.3 12.3 1 1 1 0.05486540
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 0.00203044 -0.00427606 0.64984827
Singles 0.04733021 -0.12353814 -0.26622241
Pairs 0.10863372 -0.48385059 -1.04268900
Total 1.15799437 -0.61166478 -0.65906313
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.62429073
Nuclear energy 95.53596772
Kinetic energy 190.04583141
One electron energy -446.61738624
Two electron energy 160.79806466
Virial quotient -1.00124982
Correlation energy -0.65906313
!RSPT2 STATE 1.1 Energy -190.283353861627
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.65755624
Dipole moment /Debye 0.00000000 0.00000000 -4.21281180
!RSPT expec <1.1|H|1.1> -190.203901798532
Correlation energy -0.67118633
!RSPT3 STATE 1.1 Energy -190.295477056913
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 498.44 500 700 610 900 950 970 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 19.98 500 610 700 1000 520 2140 2141 1001 2142
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 835.22 131.98 158.54 135.47 136.38 131.56 132.77 1.74 6.62 0.02
REAL TIME * 845.12 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: 1 Singlet
Number of electrons: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 270 conf 358 CSFs
N elec internal: 38892 conf 116424 CSFs
N-1 el internal: 29624 conf 129304 CSFs
N-2 el internal: 10822 conf 61439 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: 8 ( 0 4 3 1 )
Number of external orbitals: 211 ( 76 41 62 32 )
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 6
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -189.38532199
1 -189.62429073
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-04
Number of N-2 electron functions: 225
Number of N-1 electron functions: 129304
Number of internal configurations: 29546
Number of singly external configurations: 6229252
Number of doubly external configurations: 1267562
Total number of contracted configurations: 7526360
Total number of uncontracted configurations: 370643930
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.69D-01 FXMAX= 0.42D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64314206
Zeroth-order valence energy: -12.91909047
Zeroth-order total energy: -121.02626481
First-order energy: -68.35905718
Diagonal Coupling coefficients finished. Storage: 9643944 words, CPU-Time: 0.19 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 956581 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 1.05283198 -0.01584959 -189.40117159 -0.01584959 -0.56497259 0.53D-01 0.93D-01 6.01
2 1 2 1.15390621 -0.63036403 -190.01568602 -0.61451443 -0.00236716 0.26D-03 0.12D-03 9.90
3 1 2 1.15791503 -0.63258899 -190.01791099 -0.00222496 -0.00056602 0.35D-05 0.60D-06 13.77
4 1 2 1.15814408 -0.63266739 -190.01798938 -0.00007840 -0.00003384 0.76D-07 0.10D-07 17.63
5 1 2 1.15816163 -0.63267283 -190.01799483 -0.00000544 -0.00000687 0.20D-08 0.24D-09 21.48
6 1 2 1.15816364 -0.63267343 -190.01799542 -0.00000060 -0.00000066 0.64D-10 0.74D-11 25.33
7 1 2 1.15816395 -0.63267352 -190.01799551 -0.00000009 -0.00000013 0.21D-11 0.24D-12 29.18
Energies without level shift correction:
7 1 2 1.15816395 -0.58522434 -189.97054633
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.01047900 0.00622949
Space S -0.14135729 0.05488002
Space P -0.43338805 0.09705444
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 17.7%
S 16.9% 10.0%
P 0.1% 51.0% 0.5%
Initialization: 1.4%
Other: 2.5%
Total CPU: 29.2 seconds
=====================================
gnormi= 1.00622949 gnorms= 0.05488002 gnormp= 0.09705444 gnorm= 1.15816395
ecorri= -0.01047900 ecorrs= -0.14135729 ecorrp= -0.43338805 ecorr= -0.63267352
Reference coefficients greater than 0.0500000
=============================================
22222220022/\00 0.9365922
22222220022/0\0 -0.2599963
222222/0\22/\00 0.0947563
22222200022/\02 -0.0944141
22222/\0022/\02 0.0848146
222222/\0222000 0.0763383
222222/0\222000 0.0762554
22222200222/\00 -0.0556735
22222020222/\00 -0.0532960
RESULTS FOR STATE 2.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00622949 -0.01047900 0.61001623
Singles 0.05488002 -0.14135727 -0.30563666
Pairs 0.09705444 -0.43338803 -0.93705309
Total 1.15816395 -0.58522430 -0.63267352
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.38532199
Nuclear energy 95.53596772
Kinetic energy 189.29225614
One electron energy -441.24134581
Two electron energy 155.68738258
Virial quotient -1.00383396
Correlation energy -0.63267352
!RSPT2 STATE 2.1 Energy -190.017995514915
Properties without orbital relaxation:
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.75582833
Dipole moment /Debye 0.00000000 0.00000000 1.92099817
!RSPT expec <2.1|H|2.1> -189.942317797518
Correlation energy -0.64509247
!RSPT3 STATE 2.1 Energy -190.030414465880
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 498.44 500 700 610 900 950 970 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 19.98 500 610 700 1000 520 2140 2141 1001 2142
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 966.49 131.27 131.98 158.54 135.47 136.38 131.56 132.77 1.74 6.62 0.02
REAL TIME * 977.58 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: 1 Singlet
Number of electrons: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 270 conf 358 CSFs
N elec internal: 38892 conf 116424 CSFs
N-1 el internal: 29624 conf 129304 CSFs
N-2 el internal: 10822 conf 61439 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: 8 ( 0 4 3 1 )
Number of external orbitals: 211 ( 76 41 62 32 )
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 6
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -189.34554789
2 -189.38532199
1 -189.62429073
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.61D-05
Number of N-2 electron functions: 225
Number of N-1 electron functions: 129304
Number of internal configurations: 29546
Number of singly external configurations: 6229252
Number of doubly external configurations: 1267562
Total number of contracted configurations: 7526360
Total number of uncontracted configurations: 370643930
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.64D-01 FXMAX= 0.39D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64314206
Zeroth-order valence energy: -12.91799801
Zeroth-order total energy: -121.02517236
First-order energy: -68.32037554
Diagonal Coupling coefficients finished. Storage: 9643944 words, CPU-Time: 0.20 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 956581 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 1.05351117 -0.01605335 -189.36160124 -0.01605335 -0.56539904 0.54D-01 0.93D-01 11.09
2 1 3 1.15394208 -0.63031586 -189.97586376 -0.61426251 -0.00187756 0.25D-03 0.11D-03 14.97
3 1 3 1.15789083 -0.63244459 -189.97799248 -0.00212872 -0.00051109 0.28D-05 0.55D-06 18.83
4 1 3 1.15810548 -0.63251677 -189.97806466 -0.00007218 -0.00002600 0.54D-07 0.84D-08 22.67
5 1 3 1.15812063 -0.63252143 -189.97806933 -0.00000467 -0.00000542 0.13D-08 0.18D-09 26.51
6 1 3 1.15812227 -0.63252192 -189.97806981 -0.00000049 -0.00000046 0.35D-10 0.51D-11 30.34
7 1 3 1.15812250 -0.63252199 -189.97806988 -0.00000007 -0.00000009 0.11D-11 0.16D-12 34.17
Energies without level shift correction:
7 1 3 1.15812250 -0.58508524 -189.93063313
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.01058829 0.00632000
Space S -0.14223440 0.05514431
Space P -0.43226255 0.09665819
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 30.0%
S 14.5% 8.5%
P 0.1% 43.3% 0.4%
Initialization: 1.1%
Other: 2.1%
Total CPU: 34.2 seconds
=====================================
gnormi= 1.00632000 gnorms= 0.05514431 gnormp= 0.09665819 gnorm= 1.15812250
ecorri= -0.01058829 ecorrs= -0.14223440 ecorrp= -0.43226255 ecorr= -0.63252199
Reference coefficients greater than 0.0500000
=============================================
22222220022/0\0 0.9414579
22222220022/\00 0.2650451
22222200022/0\2 -0.1003244
22222/\0022/0\2 0.0891838
222222/\0222000 -0.0604629
222222/0\22/0\0 0.0589276
22222200222/0\0 -0.0558794
22222020222/0\0 -0.0532182
RESULTS FOR STATE 3.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00632000 -0.01058829 0.60962846
Singles 0.05514431 -0.14223439 -0.30753257
Pairs 0.09665819 -0.43226253 -0.93461787
Total 1.15812250 -0.58508521 -0.63252199
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.34554789
Nuclear energy 95.53596772
Kinetic energy 189.27861255
One electron energy -441.13744088
Two electron energy 155.62340328
Virial quotient -1.00369538
Correlation energy -0.63252199
!RSPT2 STATE 3.1 Energy -189.978069881656
Properties without orbital relaxation:
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 0.28954453
Dipole moment /Debye 0.00000000 0.00000000 0.73590060
!RSPT expec <3.1|H|3.1> -189.901763495771
Correlation energy -0.64416581
!RSPT3 STATE 3.1 Energy -189.989713706435
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 498.44 500 700 610 900 950 970 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 19.98 500 610 700 1000 520 2140 2141 1001 2142
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT
CPU TIMES * 1103.09 136.60 131.27 131.98 158.54 135.47 136.38 131.56 132.77 1.74 6.62
REAL TIME * 1115.37 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: 4
Number of reference states: 1 Roots: 4
Reference symmetry: 1 Singlet
Number of electrons: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 270 conf 358 CSFs
N elec internal: 38892 conf 116424 CSFs
N-1 el internal: 29624 conf 129304 CSFs
N-2 el internal: 10822 conf 61439 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: 8 ( 0 4 3 1 )
Number of external orbitals: 211 ( 76 41 62 32 )
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 6
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
4 -189.34014950
2 -189.38532199
3 -189.34554789
1 -189.62429073
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.29D-04
Number of N-2 electron functions: 225
Number of N-1 electron functions: 129304
Number of internal configurations: 29546
Number of singly external configurations: 6229252
Number of doubly external configurations: 1267562
Total number of contracted configurations: 7526360
Total number of uncontracted configurations: 370643930
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.95D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64314206
Zeroth-order valence energy: -12.14568043
Zeroth-order total energy: -120.25285478
First-order energy: -69.08729472
Diagonal Coupling coefficients finished. Storage: 9643944 words, CPU-Time: 0.19 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 956581 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 4 1.04449536 -0.01334861 -189.35349810 -0.01334861 -0.55972519 0.44D-01 0.99D-01 10.23
2 1 4 1.14763306 -0.61558551 -189.95573500 -0.60223690 -0.00127498 0.84D-04 0.77D-04 14.10
3 1 4 1.15041070 -0.61687066 -189.95702016 -0.00128516 -0.00027177 0.92D-06 0.20D-06 17.94
4 1 4 1.15050492 -0.61690140 -189.95705090 -0.00003074 -0.00001242 0.96D-08 0.39D-08 21.77
5 1 4 1.15050949 -0.61690280 -189.95705230 -0.00000140 -0.00000194 0.21D-09 0.40D-10 25.60
6 1 4 1.15050988 -0.61690292 -189.95705241 -0.00000012 -0.00000015 0.40D-11 0.14D-11 29.42
7 1 4 1.15050993 -0.61690293 -189.95705243 -0.00000002 -0.00000002 0.12D-12 0.24D-13 33.24
Energies without level shift correction:
7 1 4 1.15050993 -0.57174995 -189.91189945
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00594630 0.00273127
Space S -0.11767217 0.04571711
Space P -0.44813148 0.10206154
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 28.2%
S 14.8% 8.7%
P 0.1% 44.2% 0.5%
Initialization: 1.2%
Other: 2.3%
Total CPU: 33.2 seconds
=====================================
gnormi= 1.00273127 gnorms= 0.04571711 gnormp= 0.10206154 gnorm= 1.15050993
ecorri= -0.00594630 ecorrs= -0.11767217 ecorrp= -0.44813148 ecorr= -0.61690293
Reference coefficients greater than 0.0500000
=============================================
222222/\0222000 0.9086505
22222/2\0222000 -0.3064129
22222//\\222000 0.1472794
22222/\/\222000 0.1249829
222220/\2222000 -0.0891918
22222220022/0\0 0.0838596
222222200222000 0.0751627
22222/0\0222002 0.0724753
222222/0\222000 -0.0594687
22222220022/\00 -0.0537941
RESULTS FOR STATE 4.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00273127 -0.00594630 0.60407112
Singles 0.04571711 -0.11767217 -0.25393026
Pairs 0.10206154 -0.44813147 -0.96704380
Total 1.15050993 -0.57174994 -0.61690293
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.34014950
Nuclear energy 95.53596772
Kinetic energy 189.52431609
One electron energy -442.14230165
Two electron energy 156.64928151
Virial quotient -1.00228328
Correlation energy -0.61690293
!RSPT2 STATE 4.1 Energy -189.957052426692
Properties without orbital relaxation:
!RSPT2 STATE 4.1 Dipole moment 0.00000000 0.00000000 -0.45402983
Dipole moment /Debye 0.00000000 0.00000000 -1.15395314
!RSPT expec <4.1|H|4.1> -189.890723816132
Correlation energy -0.63344123
!RSPT3 STATE 4.1 Energy -189.973590720702
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 498.44 500 700 610 900 950 970 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 19.98 500 610 700 1000 520 2140 2141 1001 2142
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI
CPU TIMES * 1238.45 135.35 136.60 131.27 131.98 158.54 135.47 136.38 131.56 132.77 1.74
REAL TIME * 1251.93 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: 5
Number of reference states: 1 Roots: 5
Reference symmetry: 1 Singlet
Number of electrons: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 270 conf 358 CSFs
N elec internal: 38892 conf 116424 CSFs
N-1 el internal: 29624 conf 129304 CSFs
N-2 el internal: 10822 conf 61439 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: 8 ( 0 4 3 1 )
Number of external orbitals: 211 ( 76 41 62 32 )
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 6
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
5 -189.23769535
2 -189.38532199
3 -189.34554789
4 -189.34014950
1 -189.62429073
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.36D-04
Number of N-2 electron functions: 224
Number of N-1 electron functions: 129304
Number of internal configurations: 29546
Number of singly external configurations: 6229252
Number of doubly external configurations: 1261505
Total number of contracted configurations: 7520303
Total number of uncontracted configurations: 370643930
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.71D-01 FXMAX= 0.63D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64314206
Zeroth-order valence energy: -8.79726878
Zeroth-order total energy: -116.90444313
First-order energy: -72.33325223
Diagonal Coupling coefficients finished. Storage: 9643891 words, CPU-Time: 0.19 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 956369 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 5 1.09104682 -0.02731405 -189.26500940 -0.02731405 -0.68406546 0.91D-01 0.12D+00 17.69
2 1 5 1.20193241 -0.71608527 -189.95378062 -0.68877122 0.00998750 0.15D-02 0.11D-02 21.53
3 1 5 1.19309035 -0.71770670 -189.95540205 -0.00162143 -0.00274931 0.74D-04 0.34D-04 25.38
4 1 5 1.19380705 -0.71805392 -189.95574928 -0.00034722 0.00046512 0.35D-05 0.17D-05 29.22
5 1 5 1.19374486 -0.71804117 -189.95573653 0.00001275 -0.00010170 0.20D-06 0.84D-07 33.05
6 1 5 1.19375240 -0.71804376 -189.95573912 -0.00000259 0.00002147 0.11D-07 0.47D-08 36.87
7 1 5 1.19375208 -0.71804366 -189.95573901 0.00000011 -0.00000489 0.67D-09 0.25D-09 40.69
8 1 5 1.19375203 -0.71804365 -189.95573900 0.00000001 0.00000110 0.40D-10 0.15D-10 44.51
Energies without level shift correction:
8 1 5 1.19375203 -0.65991804 -189.89761339
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00553834 0.00289395
Space S -0.16006042 0.07853412
Space P -0.49431928 0.11232395
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 37.8%
S 12.6% 7.5%
P 0.1% 38.8% 0.4%
Initialization: 0.9%
Other: 1.9%
Total CPU: 44.5 seconds
=====================================
gnormi= 1.00289395 gnorms= 0.07853412 gnormp= 0.11232395 gnorm= 1.19375203
ecorri= -0.00553834 ecorrs= -0.16006042 ecorrp= -0.49431928 ecorr= -0.71804365
Reference coefficients greater than 0.0500000
=============================================
222222/0\222000 0.8419865
222222200222000 0.2880239
22222/20\222000 -0.2551445
222222000222002 0.1748477
22222/\02222000 0.1725912
222222002222000 -0.1632358
222220202222000 0.1018342
222220/0\222002 -0.0880280
22222/00\222002 0.0873715
2222220/\222000 -0.0811929
22222220022/\00 -0.0779455
222220200222002 -0.0529431
Coefficients of singly external configurations greater than 0.0500000
=====================================================================
22222220022\000 12.3 0.0633368
RESULTS FOR STATE 5.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00289395 -0.00553833 0.70599100
Singles 0.07853412 -0.16006026 -0.34831692
Pairs 0.11232395 -0.49431913 -1.07571772
Total 1.19375203 -0.65991772 -0.71804365
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.23769535
Nuclear energy 95.53596772
Kinetic energy 190.45030228
One electron energy -446.04009566
Two electron energy 160.54838894
Virial quotient -0.99740319
Correlation energy -0.71804365
!RSPT2 STATE 5.1 Energy -189.955738999808
Properties without orbital relaxation:
!RSPT2 STATE 5.1 Dipole moment 0.00000000 0.00000000 -2.14226972
Dipole moment /Debye 0.00000000 0.00000000 -5.44474986
!RSPT expec <5.1|H|5.1> -189.841824629483
Correlation energy -0.72118033
!RSPT3 STATE 5.1 Energy -189.958875686814
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 498.44 500 700 610 900 950 970 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 19.98 500 610 700 1000 520 2140 2141 1001 2142
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
CPU TIMES * 1385.09 146.64 135.35 136.60 131.27 131.98 158.54 135.47 136.38 131.56 132.77
REAL TIME * 1399.85 SEC
DISK USED * 1.56 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -189.958875686814
RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
-189.95887569 -189.97359072 -189.98971371 -190.03041447 -190.29547706 -189.96699900 -189.97515965 -189.99039184
**********************************************************************************************************************************
Molpro calculation terminated
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