CASPT3/Data/archive/methylenecyclopropene_cas5pt3_avtz_S0min_sa2_1B1.out
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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88 KiB
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Working directory : /state/partition1/1198685/molpro.TWOv84I5F2/
Global scratch directory : /state/partition1/1198685/molpro.TWOv84I5F2/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition1/1198685/molpro.TWOv84I5F2/
id : irsamc
Nodes nprocs
compute-15-0.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
***,methylenecyclopropene, CASPT3(4,5)/aug-cc-pVTZ S0 and 1 B1 calculation
memory,2000,m
file,2,mcyclo_sa2cas5_avtz_b1.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
C 0.00000000 0.00000000 0.53512883
C 0.00000000 0.00000000 3.04739824
C 0.00000000 1.25042956 -1.88571561
C 0.00000000 -1.25042956 -1.88571561
H 0.00000000 2.96887531 -2.96270271
H 0.00000000 -2.96887531 -2.96270271
H 0.00000000 1.75335023 4.08608382
H 0.00000000 -1.75335023 4.08608382}
BASIS=AVTZ
INT
{MULTI
occ,9,3,4,1
closed,8,0,4,0
wf,28,1,0
wf,28,2,0
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,28,1,0}
{RS3,shift=0.3
wf,28,2,0}
{RS3,shift=0.3,ipea=0.25
wf,28,1,0}
{RS3,shift=0.3,ipea=0.25
wf,28,2,0}
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 * methylenecyclopropene, CASPT3(4,5)/aug-cc-pVTZ S0 and 1 B1 calculation
64 bit serial version DATE: 08-Feb-22 TIME: 23:20:33
**********************************************************************************************************************************
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 mcyclo_sa2cas5_avtz_b1.wfu assigned. Implementation=df Size= 24.80 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 = NEVPT2
_DMX_SCF = 0.00000000
_DMY_SCF = 0.00000000
_DMZ_SCF = -0.96011231
_HOMO = 2.20000000
_EHOMO = -0.29702348
_LUMO = 9.10000000
_ELUMO = 0.02648191
_ENERGC = -154.16315455
_ENERGY = -154.16437210
_ENERGY_METHOD = NEVPT2
_ENERGY_BASIS = aug-cc-pVTZ
_ENUC = 96.06069849
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2142.20000000
_STATUS = -1.00000000
_VERSION = 0.20190010D+07
_DATE = 10-Sep-19
_LASTORB = MCSCF
_MACHINE = 64 bit serial version
_OUTPUT = /home/boggio/METHYLENECYCLOPROPENE/molpro.xml
_PGROUP = C2v
_TIME = 16:16:39
_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
_DMX_CC(1:2) = -0.00000000 -0.00000000
_DMY_CC(1:2) = -0.00000000 -0.00000000
_DMZ_CC(1:2) = -1.25860728 -1.25860728
_DMX_NUC(1:2) = 0.00000000 0.00000000
_DMY_NUC(1:2) = 0.00000000 0.00000000
_DMZ_NUC(1:2) = 1.11333732 1.11333732
_TRDMX = -0.13700093
_TRDMY = -0.00000000
_TRDMZ = -0.00000000
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 9 24.80 500 610 700 1000 520 2100 2140 2142 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.11 0.01
REAL TIME * 0.44 SEC
DISK USED * 36.28 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 H S aug-cc-pVTZ selected for orbital group 2
Library entry H P aug-cc-pVTZ selected for orbital group 2
Library entry H D aug-cc-pVTZ selected for orbital group 2
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 0.000000000 0.535128830
2 C 6.00 0.000000000 0.000000000 3.047398240
3 C 6.00 0.000000000 1.250429560 -1.885715610
4 C 6.00 0.000000000 -1.250429560 -1.885715610
5 H 1.00 0.000000000 2.968875310 -2.962702710
6 H 1.00 0.000000000 -2.968875310 -2.962702710
7 H 1.00 0.000000000 1.753350230 4.086083820
8 H 1.00 0.000000000 -1.753350230 4.086083820
Bond lengths in Bohr (Angstrom)
1-2 2.512269410 1-3 2.724713175 1-4 2.724713175 2-7 2.037916770 2-8 2.037916770
( 1.329435719) ( 1.441856119) ( 1.441856119) ( 1.078419113) ( 1.078419113)
3-4 2.500859120 3-5 2.028042655 4-6 2.028042655
( 1.323397654) ( 1.073193956) ( 1.073193956)
Bond angles
1-2-7 120.64252230 1-2-8 120.64252230 1-3-4 62.68246183 1-3-5 149.39379965
1-4-3 62.68246183 1-4-6 149.39379965 2-1-3 152.68246183 2-1-4 152.68246183
3-1-4 54.63507634 3-4-6 147.92373852 4-3-5 147.92373852 7-2-8 118.71495540
NUCLEAR CHARGE: 28
NUMBER OF PRIMITIVE AOS: 376
NUMBER OF SYMMETRY AOS: 332
NUMBER OF CONTRACTIONS: 276 ( 100A1 + 52B1 + 84B2 + 40A2 )
NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF OUTER CORE ORBITALS: 4 ( 3A1 + 0B1 + 1B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 20 ( 9A1 + 3B1 + 7B2 + 1A2 )
NUCLEAR REPULSION ENERGY 96.06069849
Eigenvalues of metric
1 0.926E-05 0.137E-04 0.258E-04 0.298E-04 0.840E-04 0.993E-04 0.471E-03 0.557E-03
2 0.816E-03 0.880E-03 0.341E-02 0.416E-02 0.628E-02 0.718E-02 0.130E-01 0.137E-01
3 0.828E-05 0.117E-04 0.152E-04 0.574E-04 0.897E-04 0.122E-03 0.217E-03 0.304E-03
4 0.574E-03 0.212E-02 0.417E-02 0.442E-02 0.669E-02 0.819E-02 0.121E-01 0.136E-01
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
1073.480 MB (compressed) written to integral file ( 58.7%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 187146411. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999059 RECORD LENGTH: 524288
Memory used in sort: 16.56 MW
SORT1 READ 228520272. AND WROTE 181974930. INTEGRALS IN 526 RECORDS. CPU TIME: 2.76 SEC, REAL TIME: 3.56 SEC
SORT2 READ 181974930. AND WROTE 187146411. INTEGRALS IN 4095 RECORDS. CPU TIME: 1.85 SEC, REAL TIME: 2.37 SEC
FILE SIZES: FILE 1: 1105.3 MBYTE, FILE 4: 2206.2 MBYTE, TOTAL: 3311.5 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 904.97 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 12.91 12.79 0.01
REAL TIME * 15.31 SEC
DISK USED * 3.11 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: 12 ( 8 0 4 0 )
Number of active orbitals: 5 ( 1 3 0 1 )
Number of external orbitals: 259 ( 91 49 80 39 )
State symmetry 1
Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 19 (28 determinants, 100 intermediate states)
State symmetry 2
Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=2
Number of states: 1
Number of CSFs: 11 (24 determinants, 100 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
Weight factors for state symmetry 1: 0.50000
Weight factors for state symmetry 2: 0.50000
Number of orbital rotations: 1333 ( 8 closed/active, 1048 closed/virtual, 0 active/active, 277 active/virtual )
Total number of variables: 1385
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 -153.67429779 -153.67429779 -0.00000000 0.00000000 0.00000000 0.00000000 0.24E-07 1.40
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.53E-09)
Final energy: -153.67429779
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 1 1 s 0.99033
2.1 2.00000 0.00000 3 1 s 0.98999
3.1 2.00000 0.00000 2 1 s 1.00030
4.1 2.00000 0.00000 1 2 s 0.50729 1 4 s -0.36097 3 2 s 0.72893 3 1 py -0.31044
5.1 2.00000 0.00000 1 2 s 0.39131 1 1 pz 0.37789 2 2 s 0.70928 3 2 s -0.30492
7 1 s 0.35471
6.1 2.00000 0.00000 1 2 s 0.35902 3 2 s -0.37154 3 1 pz 0.49963 3 1 py -0.27532
5 1 s -0.60081 5 3 s 0.36700 7 1 s -0.27646
7.1 2.00000 0.00000 1 2 s -0.33404 1 1 pz -0.32110 2 1 pz 0.52773 3 1 py -0.47559
5 1 s -0.36766 5 3 s 0.26333 7 1 s 0.55112 7 3 s -0.30148
8.1 2.00000 0.00000 1 4 s 0.25611 1 1 pz -0.42621 2 1 pz 0.35720 3 1 pz 0.49765
3 1 py 0.66583 5 1 s 0.29141
9.1 1.00000 0.00000 1 4 s -0.66890 1 5 s -2.93314 2 5 s 0.50550 2 3 pz -0.37236
2 4 pz -0.52266 3 4 s -0.47986 3 5 s -0.35806 3 3 pz 0.28210
3 3 py -0.45935 3 4 pz 0.57187 3 4 py -0.82331 5 3 s 0.88825
5 4 s 1.48159 7 3 s 0.51704 7 4 s 0.73664
1.2 1.00000 0.00000 1 1 px 0.47665 3 1 px 0.64622
2.2 1.00000 0.00000 1 1 px 0.32918 2 1 px 0.65110 3 1 px -0.48718
3.2 1.00000 0.00000 1 1 px -0.84561 2 1 px 0.81651 3 1 px 0.35010
1.3 2.00000 0.00000 3 1 s 1.00082
2.3 2.00000 0.00000 3 2 s 0.71689 3 4 s 0.31822 3 1 py 0.36882 5 1 s 0.65438
5 3 s -0.28121
3.3 2.00000 0.00000 1 1 py 0.31176 2 1 py 0.61071 5 1 s -0.25582 7 1 s 0.72542
7 3 s -0.51748
4.3 2.00000 0.00000 1 1 py 0.56295 2 1 py -0.30027 3 1 pz 0.58231 5 1 s -0.40623
5 3 s 0.27315 7 1 s -0.47469
1.4 1.00000 0.00000 3 1 px 1.21332
CI Coefficients of symmetry 1
=============================
0 220 0 0.96180100
0 202 0 -0.13668077
0 020 2 -0.10442914
0 ba0 2 0.09489956
0 ab0 2 -0.09489956
0 200 2 -0.07434117
0 2ab 0 -0.06508573
0 2ba 0 0.06508573
0 ba2 0 -0.06190419
0 ab2 0 0.06190419
Energy: -153.76476153
CI Coefficients of symmetry 2
=============================
b 2a0 0 -0.68745360
a 2b0 0 0.68745360
b 20a 0 -0.09918982
a 20b 0 0.09918982
a 0b0 2 -0.06968386
b 0a0 2 0.06968386
a bab 0 0.05596264
b aba 0 0.05596264
Energy: -153.58383404
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -153.764761534772
Nuclear energy 96.06069849
Kinetic energy 154.01894397
One electron energy -397.12143688
Two electron energy 147.29597686
Virial ratio 1.99834967
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.74965446
Dipole moment /Debye 0.00000000 0.00000000 -1.90530679
Results for state 1.2
=====================
!MCSCF STATE 1.2 Energy -153.583834044308
Nuclear energy 96.06069849
Kinetic energy 153.01806325
One electron energy -391.86571888
Two electron energy 142.22118635
Virial ratio 2.00369741
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.61131357
Dipole moment /Debye 0.00000000 0.00000000 1.55370234
State-averaged charge density matrix saved on record 2140.2 (density set 1)
Expectation values: (only non-zero values are shown)
!MCSCF expec <1.1|DMZ|1.1> -0.749654464572 au = -1.905306794067 Debye
!MCSCF expec <1.2|DMZ|1.2> 0.611313566872 au = 1.553702335290 Debye
Transition values: (only non-zero values with the ground state are shown)
!MCSCF trans <1.1|DMX|1.2> -0.137000933158 au = -0.348198831695 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -11.32793 1 1 s 0.99033
2.1 2.00000 -11.32319 3 1 s 0.98999
3.1 2.00000 -11.26622 2 1 s 1.00030
4.1 2.00000 -1.25362 1 2 s 0.50729 1 4 s -0.36097 3 2 s 0.72893 3 1 py -0.31044
5.1 2.00000 -1.03629 1 2 s 0.39131 1 1 pz 0.37789 2 2 s 0.70928 3 2 s -0.30492
7 1 s 0.35471
6.1 2.00000 -0.80246 1 2 s 0.35902 3 2 s -0.37154 3 1 pz 0.49963 3 1 py -0.27532
5 1 s -0.60081 5 3 s 0.36700 7 1 s -0.27646
7.1 2.00000 -0.71634 1 2 s -0.33404 1 1 pz -0.32110 2 1 pz 0.52773 3 1 py -0.47559
5 1 s -0.36766 5 3 s 0.26333 7 1 s 0.55112 7 3 s -0.30148
8.1 2.00000 -0.57813 1 4 s 0.25611 1 1 pz -0.42621 2 1 pz 0.35720 3 1 pz 0.49765
3 1 py 0.66583 5 1 s 0.29141
9.1 0.50001 0.00636 1 4 s -0.66890 1 5 s -2.93314 2 5 s 0.50550 2 3 pz -0.37236
2 4 pz -0.52266 3 4 s -0.47986 3 5 s -0.35806 3 3 pz 0.28210
3 3 py -0.45935 3 4 pz 0.57187 3 4 py -0.82331 5 3 s 0.88825
5 4 s 1.48159 7 3 s 0.51704 7 4 s 0.73664
1.2 1.94573 -0.54039 1 1 px 0.47665 3 1 px 0.64622
2.2 1.44677 -0.27349 1 1 px 0.32918 2 1 px 0.65110 3 1 px -0.48718
3.2 0.05701 0.23275 1 1 px -0.84561 2 1 px 0.81651 3 1 px 0.35010
1.3 2.00000 -11.32148 3 1 s 1.00082
2.3 2.00000 -0.83891 3 2 s 0.71689 3 4 s 0.31822 3 1 py 0.36882 5 1 s 0.65438
5 3 s -0.28121
3.3 2.00000 -0.64703 1 1 py 0.31176 2 1 py 0.61071 5 1 s -0.25582 7 1 s 0.72542
7 3 s -0.51748
4.3 2.00000 -0.49192 1 1 py 0.56295 2 1 py -0.30027 3 1 pz 0.58231 5 1 s -0.40623
5 3 s 0.27315 7 1 s -0.47469
1.4 0.05049 0.17286 3 1 px 1.21332
Canonical orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)
Reoptimze the CI vectors with pseudo canonical orbitals
CI Coefficients of symmetry 1
=============================
0 220 0 0.96180100
0 202 0 -0.13668077
0 020 2 -0.10442914
0 ba0 2 0.09489956
0 ab0 2 -0.09489956
0 200 2 -0.07434117
0 2ab 0 -0.06508572
0 2ba 0 0.06508572
0 ba2 0 -0.06190419
0 ab2 0 0.06190419
Energy: -153.76476153
CI Coefficients of symmetry 2
=============================
a 2b0 0 0.68745360
b 2a0 0 -0.68745360
b 20a 0 -0.09918982
a 20b 0 0.09918982
a 0b0 2 -0.06968386
b 0a0 2 0.06968386
b aba 0 0.05596264
a bab 0 0.05596264
Energy: -153.58383404
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 940.00 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 15.47 2.56 12.79 0.01
REAL TIME * 18.10 SEC
DISK USED * 3.11 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: 5
Maximum number of spin couplings: 14
Reference space: 19 conf 19 CSFs
N elec internal: 2073 conf 3710 CSFs
N-1 el internal: 1974 conf 4904 CSFs
N-2 el internal: 915 conf 2669 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 2
Maximum number of open shell orbitals in internal spaces: 8
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 8 ( 5 0 3 0 )
Number of active orbitals: 5 ( 1 3 0 1 )
Number of external orbitals: 259 ( 91 49 80 39 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 1.07 sec, npass= 1 Memory used: 2.06 MW
Number of p-space configurations: 2
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -153.76476153
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.53D-06
Number of N-2 electron functions: 169
Number of N-1 electron functions: 4904
Number of internal configurations: 1021
Number of singly external configurations: 288719
Number of doubly external configurations: 1441676
Total number of contracted configurations: 1731416
Total number of uncontracted configurations: 24240552
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.23D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 96.06069849
Core energy: -176.53224009
Zeroth-order valence energy: -12.74949526
Zeroth-order total energy: -93.22103686
First-order energy: -60.54372467
Diagonal Coupling coefficients finished. Storage: 616057 words, CPU-Time: 0.00 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 271940 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 1.04335997 -0.01300799 -153.77776952 -0.01300799 -0.55657732 0.43D-01 0.12D+00 1.63
2 1 1 1.16364396 -0.59144475 -154.35620628 -0.57843676 0.00322954 0.44D-03 0.44D-03 1.81
3 1 1 1.15614948 -0.59086049 -154.35562202 0.00058426 -0.00090119 0.79D-05 0.42D-05 1.97
4 1 1 1.15667098 -0.59103645 -154.35579798 -0.00017596 0.00008025 0.15D-06 0.86D-07 2.14
5 1 1 1.15663322 -0.59102546 -154.35578700 0.00001098 -0.00001245 0.34D-08 0.17D-08 2.32
6 1 1 1.15663844 -0.59102702 -154.35578856 -0.00000156 0.00000148 0.86D-10 0.44D-10 2.49
7 1 1 1.15663786 -0.59102685 -154.35578838 0.00000017 -0.00000022 0.23D-11 0.12D-11 2.65
8 1 1 1.15663795 -0.59102688 -154.35578841 -0.00000003 0.00000003 0.68D-13 0.34D-13 2.83
Energies without level shift correction:
8 1 1 1.15663795 -0.54403549 -154.30879702
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00317300 0.00152564
Space S -0.09502210 0.03941832
Space P -0.44584039 0.11569400
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 1.1%
S 6.0% 2.5%
P 0.4% 22.3% 8.8%
Initialization: 55.5%
Other: 3.5%
Total CPU: 2.8 seconds
=====================================
gnormi= 1.00152564 gnorms= 0.03941832 gnormp= 0.11569400 gnorm= 1.15663795
ecorri= -0.00317300 ecorrs= -0.09502210 ecorrp= -0.44584039 ecorr= -0.59102688
Reference coefficients greater than 0.0500000
=============================================
2222202202220 0.9618010
2222202022220 -0.1366807
222220/\02222 -0.1342082
2222200202222 -0.1044291
2222202/\2220 -0.0920451
222220/\22220 0.0875459
2222202002222 -0.0743412
TOO MANY PAIR COEFFICIENTS TO BE PRINTED. REST IGNORED
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
38 2.2 1.2 8.2 8.2 1 1 1 -0.29740442
37 1.2 1.2 8.2 8.2 1 1 1 0.26952028
38 2.2 1.2 15.2 15.2 1 1 1 -0.23686493
38 2.2 1.2 8.2 15.2 1 1 1 -0.22503245
37 1.2 1.2 15.2 15.2 1 1 1 0.21203605
37 1.2 1.2 8.2 15.2 1 1 1 0.20221975
38 2.2 1.2 11.2 11.2 1 1 1 -0.19544041
38 2.2 1.2 3.4 3.4 1 1 1 -0.19186058
38 2.2 1.2 5.2 8.2 1 1 1 0.18425212
37 1.2 1.2 11.2 11.2 1 1 1 0.17429037
37 1.2 1.2 3.4 3.4 1 1 1 0.17218033
37 1.2 1.2 5.2 8.2 1 1 1 -0.16842777
38 2.2 1.2 17.1 17.1 1 1 1 -0.16781692
38 2.2 1.2 11.2 15.2 1 1 1 0.16180053
38 2.2 1.2 29.1 29.1 1 1 1 -0.15608988
38 2.2 1.2 4.2 8.2 1 1 1 -0.15238579
37 1.2 1.2 17.1 17.1 1 1 1 0.15049380
38 2.2 1.2 20.2 20.2 1 1 1 -0.14174247
37 1.2 1.2 11.2 15.2 1 1 1 -0.14137648
37 1.2 1.2 29.1 29.1 1 1 1 0.14037892
38 2.2 1.2 8.2 11.2 1 1 1 0.13869327
38 2.2 1.2 28.1 28.1 1 1 1 -0.13659662
37 1.2 1.2 4.2 8.2 1 1 1 0.13298668
38 2.2 1.2 3.4 7.4 1 1 1 0.13227915
38 2.2 1.2 17.1 29.1 1 1 1 -0.13135606
38 2.2 1.2 31.1 31.1 1 1 1 -0.13018984
38 2.2 1.2 20.1 20.1 1 1 1 -0.12909136
38 2.2 1.2 3.4 6.4 1 1 1 -0.12859787
37 1.2 1.2 20.2 20.2 1 1 1 0.12813342
38 2.2 1.2 5.2 15.2 1 1 1 0.12693059
38 2.2 1.2 5.2 5.2 1 1 1 -0.12649828
37 1.2 1.2 8.2 11.2 1 1 1 -0.12298300
37 1.2 1.2 28.1 28.1 1 1 1 0.12263570
37 1.2 1.2 3.4 7.4 1 1 1 -0.11809575
38 2.2 1.2 12.4 12.4 1 1 1 -0.11728720
37 1.2 1.2 17.1 29.1 1 1 1 0.11714505
37 1.2 1.2 5.2 5.2 1 1 1 0.11713403
37 1.2 1.2 31.1 31.1 1 1 1 0.11708543
38 2.2 1.2 27.1 27.1 1 1 1 -0.11629282
37 1.2 1.2 3.4 6.4 1 1 1 0.11518821
37 1.2 1.2 20.1 20.1 1 1 1 0.11472161
37 1.2 1.2 5.2 15.2 1 1 1 -0.11462888
38 2.2 1.2 4.2 15.2 1 1 1 -0.11421068
38 2.2 1.2 10.4 10.4 1 1 1 -0.11261573
38 2.2 1.2 11.2 13.2 1 1 1 0.11184459
38 2.2 1.2 14.2 14.2 1 1 1 -0.10782086
38 2.2 1.2 7.4 7.4 1 1 1 -0.10722433
38 2.2 1.2 17.1 24.1 1 1 1 -0.10708620
38 2.2 1.2 13.2 15.2 1 1 1 -0.10585195
38 2.2 1.2 4.2 5.2 1 1 1 0.10384262
38 2.2 1.2 8.2 14.2 1 1 1 -0.10344381
38 2.2 1.2 4.2 11.2 1 1 1 0.10337151
37 1.2 1.2 12.4 12.4 1 1 1 0.10324778
37 1.2 1.2 27.1 27.1 1 1 1 0.10304702
38 2.2 1.2 3.4 10.4 1 1 1 -0.10276249
38 2.2 1.2 6.4 7.4 1 1 1 0.10154799
37 1.2 1.2 10.4 10.4 1 1 1 0.10022517
37 1.2 1.2 4.2 15.2 1 1 1 0.09923084
38 2.2 1.2 6.4 6.4 1 1 1 -0.09921591
37 1.2 1.2 11.2 13.2 1 1 1 -0.09861702
38 2.2 1.2 17.1 19.1 1 1 1 -0.09753309
37 1.2 1.2 7.4 7.4 1 1 1 0.09619317
37 1.2 1.2 14.2 14.2 1 1 1 0.09608193
38 2.2 1.2 4.2 4.2 1 1 1 -0.09598602
38 2.2 1.2 17.1 27.1 1 1 1 -0.09559671
37 1.2 1.2 17.1 24.1 1 1 1 0.09548341
38 2.2 1.2 20.1 23.1 1 1 1 0.09539437
37 1.2 1.2 8.2 14.2 1 1 1 0.09373453
38 2.2 1.2 10.4 12.4 1 1 1 0.09287777
38 2.2 1.2 3.4 12.4 1 1 1 0.09257475
38 2.2 1.2 17.1 31.1 1 1 1 0.09255700
37 1.2 1.2 4.2 11.2 1 1 1 -0.09172013
37 1.2 1.2 3.4 10.4 1 1 1 0.09163055
38 2.2 1.2 8.2 13.2 1 1 1 -0.09111995
38 2.2 1.2 6.2 11.2 1 1 1 -0.09087181
38 2.2 1.2 20.1 28.1 1 1 1 -0.09079085
38 2.2 1.2 29.1 31.1 1 1 1 0.09002908
37 1.2 1.2 6.4 7.4 1 1 1 -0.08999277
37 1.2 1.2 13.2 15.2 1 1 1 0.08982396
37 1.2 1.2 4.2 5.2 1 1 1 -0.08971620
37 1.2 1.2 6.4 6.4 1 1 1 0.08943965
38 2.2 1.2 22.1 31.1 1 1 1 0.08913740
38 2.2 1.2 17.1 22.1 1 1 1 -0.08892437
37 1.2 1.2 4.2 4.2 1 1 1 0.08872188
38 2.2 1.2 24.1 29.1 1 1 1 -0.08844170
38 2.2 1.2 5.2 11.2 1 1 1 -0.08811478
38 2.2 1.2 24.1 24.1 1 1 1 -0.08762932
37 1.2 1.2 17.1 19.1 1 1 1 0.08729871
38 2.2 1.2 6.2 8.2 1 1 1 0.08717468
38 2.2 1.2 7.4 12.4 1 1 1 -0.08660633
38 2.2 1.2 6.4 12.4 1 1 1 0.08646447
38 2.2 1.2 43.1 43.1 1 1 1 -0.08645010
38 2.2 1.2 37.1 37.1 1 1 1 -0.08630788
38 2.2 1.2 22.1 29.1 1 1 1 -0.08542942
38 2.2 1.2 23.1 23.1 1 1 1 -0.08526241
38 2.2 1.2 17.1 37.1 1 1 1 0.08524616
37 1.2 1.2 17.1 27.1 1 1 1 0.08492141
38 2.2 1.2 19.1 29.1 1 1 1 -0.08488900
37 1.2 1.2 20.1 23.1 1 1 1 -0.08461935
38 2.2 1.2 26.1 31.1 1 1 1 0.08432318
38 2.2 1.2 18.2 18.2 1 1 1 -0.08431630
38 2.2 1.2 6.2 15.2 1 1 1 0.08348931
38 2.2 1.2 6.4 10.4 1 1 1 -0.08310430
38 2.2 1.2 19.1 19.1 1 1 1 -0.08280061
37 1.2 1.2 17.1 31.1 1 1 1 -0.08269650
37 1.2 1.2 3.4 12.4 1 1 1 -0.08202917
38 2.2 1.2 7.4 10.4 1 1 1 0.08167728
37 1.2 1.2 10.4 12.4 1 1 1 -0.08166211
38 2.2 1.2 13.2 13.2 1 1 1 -0.08129060
37 1.2 1.2 29.1 31.1 1 1 1 -0.08017553
37 1.2 1.2 17.1 22.1 1 1 1 0.08008127
37 1.2 1.2 6.2 11.2 1 1 1 0.08007572
37 1.2 1.2 20.1 28.1 1 1 1 0.07961809
37 1.2 1.2 24.1 24.1 1 1 1 0.07914241
37 1.2 1.2 24.1 29.1 1 1 1 0.07903610
37 1.2 1.2 22.1 31.1 1 1 1 -0.07865444
38 2.2 1.2 17.1 26.1 1 1 1 -0.07846672
37 1.2 1.2 5.2 11.2 1 1 1 0.07844118
38 2.2 1.2 12.3 12.3 1 1 1 -0.07834310
37 1.2 1.2 13.2 13.2 1 1 1 0.07820308
38 2.2 1.2 22.1 22.1 1 1 1 -0.07790722
38 2.2 1.2 26.1 26.1 1 1 1 -0.07755111
37 1.2 1.2 37.1 37.1 1 1 1 0.07729763
38 2.2 1.2 24.1 27.1 1 1 1 -0.07689584
37 1.2 1.2 23.1 23.1 1 1 1 0.07688334
37 1.2 1.2 7.4 12.4 1 1 1 0.07661315
37 1.2 1.2 6.4 12.4 1 1 1 -0.07654666
37 1.2 1.2 8.2 13.2 1 1 1 0.07650810
37 1.2 1.2 6.2 8.2 1 1 1 -0.07616750
37 1.2 1.2 22.1 29.1 1 1 1 0.07595166
37 1.2 1.2 43.1 43.1 1 1 1 0.07589980
37 1.2 1.2 17.1 37.1 1 1 1 -0.07571235
37 1.2 1.2 19.1 29.1 1 1 1 0.07569433
37 1.2 1.2 19.1 19.1 1 1 1 0.07529221
37 1.2 1.2 18.2 18.2 1 1 1 0.07489196
38 2.2 1.2 29.1 37.1 1 1 1 0.07429907
38 2.2 1.2 25.2 25.2 1 1 1 -0.07415579
37 1.2 1.2 26.1 31.1 1 1 1 -0.07397590
38 2.2 1.2 20.1 27.1 1 1 1 0.07390967
37 1.2 1.2 6.4 10.4 1 1 1 0.07362480
38 2.2 1.2 26.1 29.1 1 1 1 -0.07340250
37 1.2 1.2 6.2 15.2 1 1 1 -0.07289808
37 1.2 1.2 12.3 12.3 1 1 1 0.07286194
37 1.2 1.2 7.4 10.4 1 1 1 -0.07256944
38 2.2 1.2 30.1 30.1 1 1 1 -0.07182402
38 2.2 1.2 15.2 23.2 1 1 1 -0.07133915
37 1.2 1.2 22.1 22.1 1 1 1 0.07085879
38 2.2 1.2 19.1 24.1 1 1 1 -0.07085830
37 1.2 1.2 17.1 26.1 1 1 1 0.07051018
38 2.2 1.2 28.1 31.1 1 1 1 0.07050316
38 2.2 1.2 20.1 29.1 1 1 1 0.07021412
38 2.2 1.2 29.1 43.1 1 1 1 -0.06980683
38 2.2 1.2 20.1 24.1 1 1 1 0.06980672
38 2.2 1.2 3.4 5.4 1 1 1 -0.06977205
37 1.2 1.2 26.1 26.1 1 1 1 0.06943700
38 2.2 1.2 8.2 12.2 1 1 1 0.06901928
38 2.2 1.2 7.2 8.2 1 1 1 -0.06895821
37 1.2 1.2 24.1 27.1 1 1 1 0.06818323
38 2.2 1.2 3.4 14.4 1 1 1 -0.06770519
38 2.2 1.2 23.2 23.2 1 1 1 -0.06765213
37 1.2 1.2 30.1 30.1 1 1 1 0.06751396
38 2.2 1.2 17.1 25.1 1 1 1 0.06743801
38 2.2 1.2 31.1 37.1 1 1 1 -0.06710445
38 2.2 1.2 17.1 20.1 1 1 1 0.06678272
37 1.2 1.2 10.4 14.4 1 1 1 0.06612964
37 1.2 1.2 29.1 37.1 1 1 1 -0.06608941
38 2.2 1.2 18.1 29.1 1 1 1 -0.06597513
38 2.2 1.2 23.1 28.1 1 1 1 0.06597512
37 1.2 1.2 26.1 29.1 1 1 1 0.06560215
38 2.2 1.2 14.1 20.1 1 1 1 0.06541749
37 1.2 1.2 12.4 14.4 1 1 1 -0.06537828
37 1.2 1.2 20.1 27.1 1 1 1 -0.06493783
38 2.2 1.2 8.2 20.2 1 1 1 0.06465447
37 1.2 1.2 25.2 25.2 1 1 1 0.06406320
38 2.2 1.2 19.1 30.1 1 1 1 0.06404787
38 2.2 1.2 14.2 25.2 1 1 1 0.06351237
38 2.2 1.2 24.1 37.1 1 1 1 0.06347030
38 2.2 1.2 22.1 26.1 1 1 1 -0.06346041
37 1.2 1.2 15.2 23.2 1 1 1 0.06284869
38 2.2 1.2 8.2 23.2 1 1 1 -0.06271905
38 2.2 1.2 17.1 45.1 1 1 1 0.06264152
37 1.2 1.2 19.1 24.1 1 1 1 0.06250225
38 2.2 1.2 44.1 44.1 1 1 1 -0.06217430
38 2.2 1.2 6.4 14.4 1 1 1 -0.06196636
37 1.2 1.2 20.1 24.1 1 1 1 -0.06188521
38 2.2 1.2 19.1 20.1 1 1 1 0.06185226
37 1.2 1.2 29.1 43.1 1 1 1 0.06177422
37 1.2 1.2 3.4 5.4 1 1 1 0.06166045
37 1.2 1.2 20.1 29.1 1 1 1 -0.06153946
38 2.2 1.2 4.2 13.2 1 1 1 -0.06135821
37 1.2 1.2 18.1 29.1 1 1 1 0.06115615
37 1.2 1.2 28.1 31.1 1 1 1 -0.06103420
38 2.2 1.2 45.1 45.1 1 1 1 -0.06094849
38 2.2 1.2 4.2 6.2 1 1 1 0.06092553
37 1.2 1.2 31.1 37.1 1 1 1 0.06057227
37 1.2 1.2 17.1 25.1 1 1 1 -0.06050950
38 2.2 1.2 43.1 45.1 1 1 1 0.06047565
38 2.2 1.2 20.1 44.1 1 1 1 0.06036172
37 1.2 1.2 23.2 23.2 1 1 1 0.06033079
38 2.2 1.2 5.4 7.4 1 1 1 0.06020047
38 2.2 1.2 29.1 45.1 1 1 1 0.06015489
38 2.2 1.2 26.1 28.1 1 1 1 -0.06012516
37 1.2 1.2 3.4 14.4 1 1 1 0.06001306
38 2.2 1.2 17.1 43.1 1 1 1 -0.05973399
38 2.2 1.2 27.1 37.1 1 1 1 0.05971350
38 2.2 1.2 5.2 6.2 1 1 1 -0.05957192
38 2.2 1.2 12.2 15.2 1 1 1 0.05941775
38 2.2 1.2 17.1 30.1 1 1 1 0.05935750
38 2.2 1.2 20.1 30.1 1 1 1 -0.05908982
37 1.2 1.2 17.1 20.1 1 1 1 -0.05897629
37 1.2 1.2 8.2 12.2 1 1 1 -0.05875660
38 2.2 1.2 18.2 23.2 1 1 1 -0.05873553
38 2.2 1.2 28.1 44.1 1 1 1 0.05852827
38 2.2 1.2 14.2 15.2 1 1 1 -0.05842648
37 1.2 1.2 7.2 8.2 1 1 1 0.05840452
38 2.2 1.2 8.4 8.4 1 1 1 -0.05835992
37 1.2 1.2 14.1 20.1 1 1 1 -0.05831718
38 2.2 1.2 7.2 15.2 1 1 1 -0.05819093
37 1.2 1.2 4.2 13.2 1 1 1 0.05812129
38 2.2 1.2 5.4 6.4 1 1 1 -0.05811517
38 2.2 1.2 14.1 23.1 1 1 1 -0.05778842
38 2.2 1.2 20.2 31.2 1 1 1 -0.05769187
37 1.2 1.2 14.4 14.4 1 1 1 0.05750077
38 2.2 1.2 17.1 18.1 1 1 1 -0.05730199
38 2.2 1.2 37.1 43.1 1 1 1 0.05722590
38 2.2 1.2 19.1 27.1 1 1 1 -0.05719989
37 1.2 1.2 22.1 26.1 1 1 1 0.05696646
37 1.2 1.2 19.1 30.1 1 1 1 -0.05690609
37 1.2 1.2 24.1 37.1 1 1 1 -0.05685292
37 1.2 1.2 8.2 20.2 1 1 1 -0.05683437
37 1.2 1.2 23.1 28.1 1 1 1 -0.05676773
38 2.2 1.2 24.1 30.1 1 1 1 0.05662671
38 2.2 1.2 5.2 14.2 1 1 1 0.05654854
38 2.2 1.2 37.1 45.1 1 1 1 -0.05650936
38 2.2 1.2 8.2 18.2 1 1 1 -0.05628146
38 2.2 1.2 10.2 10.2 1 1 1 -0.05614674
37 1.2 1.2 44.1 44.1 1 1 1 0.05608358
38 2.2 1.2 13.1 20.1 1 1 1 0.05605440
38 2.2 1.2 25.1 29.1 1 1 1 0.05594791
37 1.2 1.2 17.1 45.1 1 1 1 -0.05556084
37 1.2 1.2 14.2 25.2 1 1 1 -0.05541999
37 1.2 1.2 8.2 23.2 1 1 1 0.05489089
37 1.2 1.2 6.4 14.4 1 1 1 0.05487723
37 1.2 1.2 4.2 6.2 1 1 1 -0.05483222
37 1.2 1.2 19.1 20.1 1 1 1 -0.05482559
38 2.2 1.2 6.2 6.2 1 1 1 -0.05479410
38 2.2 1.2 5.4 12.4 1 1 1 0.05436573
38 2.2 1.2 10.2 14.2 1 1 1 -0.05403520
37 1.2 1.2 26.1 28.1 1 1 1 0.05394354
38 2.2 1.2 13.1 29.1 1 1 1 -0.05390482
38 2.2 1.2 31.2 31.2 1 1 1 -0.05390392
38 2.2 1.2 24.1 25.1 1 1 1 0.05380032
37 1.2 1.2 7.4 14.4 1 1 1 -0.05379430
38 2.2 1.2 29.1 36.1 1 1 1 -0.05373695
37 1.2 1.2 45.1 45.1 1 1 1 0.05370289
37 1.2 1.2 29.1 45.1 1 1 1 -0.05359611
38 2.2 1.2 27.1 35.1 1 1 1 0.05359274
38 2.2 1.2 27.1 29.1 1 1 1 -0.05355262
37 1.2 1.2 5.4 7.4 1 1 1 -0.05324580
37 1.2 1.2 43.1 45.1 1 1 1 -0.05301246
37 1.2 1.2 27.1 37.1 1 1 1 -0.05296660
37 1.2 1.2 14.2 15.2 1 1 1 0.05292044
38 2.2 1.2 11.2 19.2 1 1 1 -0.05289162
37 1.2 1.2 17.1 43.1 1 1 1 0.05267888
37 1.2 1.2 20.1 30.1 1 1 1 0.05252749
37 1.2 1.2 17.1 30.1 1 1 1 -0.05248472
38 2.2 1.2 13.1 19.1 1 1 1 -0.05227607
38 2.2 1.2 52.1 52.1 1 1 1 -0.05221020
37 1.2 1.2 20.1 44.1 1 1 1 -0.05216950
38 2.2 1.2 27.1 45.1 1 1 1 0.05214932
37 1.2 1.2 8.4 8.4 1 1 1 0.05214137
38 2.2 1.2 8.2 10.2 1 1 1 -0.05211026
38 2.2 1.2 23.1 30.1 1 1 1 0.05208283
37 1.2 1.2 28.1 44.1 1 1 1 -0.05203045
37 1.2 1.2 24.1 30.1 1 1 1 -0.05188221
37 1.2 1.2 14.1 23.1 1 1 1 0.05184015
38 2.2 1.2 35.1 35.1 1 1 1 -0.05180833
37 1.2 1.2 18.2 23.2 1 1 1 0.05175710
37 1.2 1.2 5.2 6.2 1 1 1 0.05173784
38 2.2 1.2 8.2 22.2 1 1 1 -0.05170398
37 1.2 1.2 5.2 14.2 1 1 1 -0.05166775
38 2.2 1.2 5.2 13.2 1 1 1 0.05156455
38 2.2 1.2 23.1 29.1 1 1 1 -0.05138331
38 2.2 1.2 19.1 23.1 1 1 1 -0.05126008
37 1.2 1.2 10.2 10.2 1 1 1 0.05122148
38 2.2 1.2 17.1 32.1 1 1 1 -0.05117501
38 2.2 1.2 24.1 45.1 1 1 1 0.05111992
37 1.2 1.2 17.1 18.1 1 1 1 0.05111756
37 1.2 1.2 12.2 12.2 1 1 1 0.05102248
38 2.2 1.2 12.1 17.1 1 1 1 0.05099147
38 2.2 1.2 12.3 13.3 1 1 1 0.05097036
37 1.2 1.2 5.4 6.4 1 1 1 0.05079314
37 1.2 1.2 19.1 27.1 1 1 1 0.05066125
37 1.2 1.2 12.2 15.2 1 1 1 -0.05065316
37 1.2 1.2 8.2 18.2 1 1 1 0.05049127
37 1.2 1.2 37.1 43.1 1 1 1 -0.05047909
38 2.2 1.2 15.2 18.2 1 1 1 -0.05036635
37 1.2 1.2 25.1 29.1 1 1 1 -0.05013792
38 2.2 1.2 5.4 5.4 1 1 1 -0.05007210
38 2.2 1.2 14.1 14.1 1 1 1 -0.05000111
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 0.00152564 -0.00317300 0.58413274
Singles 0.03941832 -0.09502210 -0.20645938
Pairs 0.11569400 -0.44584039 -0.96870023
Total 1.15663795 -0.54403548 -0.59102688
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -153.76476153
Nuclear energy 96.06069849
Kinetic energy 154.09493171
One electron energy -396.25099748
Two electron energy 145.83451058
Virial quotient -1.00169283
Correlation energy -0.59102688
!RSPT2 STATE 1.1 Energy -154.355788409824
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.72155056
Dipole moment /Debye 0.00000000 0.00000000 -1.83387847
!RSPT expec <1.1|H|1.1> -154.293092964625
Correlation energy -0.61108817
!RSPT3 STATE 1.1 Energy -154.375849709591
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 940.00 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 23.52 8.05 2.56 12.79 0.01
REAL TIME * 26.60 SEC
DISK USED * 3.11 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 2 Singlet
Number of electrons: 28
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 10 conf 11 CSFs
N elec internal: 1713 conf 3182 CSFs
N-1 el internal: 1434 conf 4220 CSFs
N-2 el internal: 534 conf 2348 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: 8 ( 5 0 3 0 )
Number of active orbitals: 5 ( 1 3 0 1 )
Number of external orbitals: 259 ( 91 49 80 39 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 3
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -153.58383404
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.70D-01
Number of N-2 electron functions: 160
Number of N-1 electron functions: 4220
Number of internal configurations: 877
Number of singly external configurations: 232067
Number of doubly external configurations: 1357757
Total number of contracted configurations: 1590701
Total number of uncontracted configurations: 21375959
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.23D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 96.06069849
Core energy: -176.53224009
Zeroth-order valence energy: -15.59224640
Zeroth-order total energy: -96.06378800
First-order energy: -57.52004605
Diagonal Coupling coefficients finished. Storage: 551226 words, CPU-Time: 0.00 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 288383 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 1.04572776 -0.01371833 -153.59755237 -0.01371833 -0.51126306 0.46D-01 0.10D+00 0.10
2 1 1 1.15206363 -0.56971874 -154.15355278 -0.55600041 -0.00118645 0.13D-03 0.18D-03 0.24
3 1 1 1.15709651 -0.57201611 -154.15585015 -0.00229737 -0.00035039 0.20D-05 0.79D-06 0.38
4 1 1 1.15738303 -0.57210742 -154.15594147 -0.00009132 -0.00001799 0.36D-07 0.22D-07 0.52
5 1 1 1.15740282 -0.57211345 -154.15594749 -0.00000603 -0.00000312 0.14D-08 0.37D-09 0.66
6 1 1 1.15740490 -0.57211406 -154.15594811 -0.00000062 -0.00000029 0.46D-10 0.20D-10 0.79
7 1 1 1.15740521 -0.57211416 -154.15594820 -0.00000009 -0.00000005 0.21D-11 0.54D-12 0.93
Energies without level shift correction:
7 1 1 1.15740521 -0.52489259 -154.10872664
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00485148 0.00229665
Space S -0.10539674 0.04642356
Space P -0.41464438 0.10868500
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 3.2%
S 11.8% 6.5%
P 1.1% 47.3% 15.1%
Initialization: 5.4%
Other: 9.7%
Total CPU: 0.9 seconds
=====================================
gnormi= 1.00229665 gnorms= 0.04642356 gnormp= 0.10868500 gnorm= 1.15740521
ecorri= -0.00485148 ecorrs= -0.10539674 ecorrp= -0.41464438 ecorr= -0.57211416
Reference coefficients greater than 0.0500000
=============================================
22222/2\02220 0.9722062
22222/20\2220 0.1402756
22222/\/\2220 0.1003459
22222/0\02222 -0.0985479
22222/\002222 -0.0695316
22222/0\22220 -0.0686452
RESULTS FOR STATE 1.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00229665 -0.00485148 0.56153826
Singles 0.04642356 -0.10539673 -0.22975735
Pairs 0.10868500 -0.41464436 -0.90389507
Total 1.15740521 -0.52489257 -0.57211416
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -153.58383404
Nuclear energy 96.06069849
Kinetic energy 153.65403635
One electron energy -392.16690974
Two electron energy 141.95026305
Virial quotient -1.00326651
Correlation energy -0.57211416
!RSPT2 STATE 1.2 Energy -154.155948199317
Properties without orbital relaxation:
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.59613048
Dipole moment /Debye 0.00000000 0.00000000 1.51511330
!RSPT expec <1.2|H|1.2> -154.096298871904
Correlation energy -0.59312948
!RSPT3 STATE 1.2 Energy -154.176963519856
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 940.00 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 29.12 5.60 8.05 2.56 12.79 0.01
REAL TIME * 32.47 SEC
DISK USED * 3.11 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: 5
Maximum number of spin couplings: 14
Reference space: 19 conf 19 CSFs
N elec internal: 2073 conf 3710 CSFs
N-1 el internal: 1974 conf 4904 CSFs
N-2 el internal: 915 conf 2669 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 2
Maximum number of open shell orbitals in internal spaces: 8
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 8 ( 5 0 3 0 )
Number of active orbitals: 5 ( 1 3 0 1 )
Number of external orbitals: 259 ( 91 49 80 39 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 2
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -153.76476153
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.53D-06
Number of N-2 electron functions: 169
Number of N-1 electron functions: 4904
Number of internal configurations: 1021
Number of singly external configurations: 288719
Number of doubly external configurations: 1441676
Total number of contracted configurations: 1731416
Total number of uncontracted configurations: 24240552
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.23D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 96.06069849
Core energy: -176.53224009
Zeroth-order valence energy: -7.81772917
Zeroth-order total energy: -88.28927077
First-order energy: -65.47549076
Diagonal Coupling coefficients finished. Storage: 616057 words, CPU-Time: 0.01 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 271940 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 1.03982552 -0.01194766 -153.77670919 -0.01194766 -0.55293398 0.40D-01 0.12D+00 0.12
2 1 1 1.16040944 -0.58753976 -154.35230129 -0.57559210 0.00284215 0.30D-03 0.40D-03 0.29
3 1 1 1.15305048 -0.58685282 -154.35161436 0.00068694 -0.00081171 0.52D-05 0.32D-05 0.46
4 1 1 1.15352889 -0.58701194 -154.35177348 -0.00015912 0.00006680 0.73D-07 0.60D-07 0.64
5 1 1 1.15349805 -0.58700293 -154.35176447 0.00000901 -0.00001017 0.16D-08 0.96D-09 0.81
6 1 1 1.15350186 -0.58700407 -154.35176560 -0.00000113 0.00000112 0.30D-10 0.22D-10 0.98
7 1 1 1.15350150 -0.58700396 -154.35176549 0.00000011 -0.00000016 0.74D-12 0.47D-12 1.15
8 1 1 1.15350155 -0.58700397 -154.35176551 -0.00000002 0.00000002 0.17D-13 0.12D-13 1.33
Energies without level shift correction:
8 1 1 1.15350155 -0.54095351 -154.30571504
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00310707 0.00145570
Space S -0.09264778 0.03682499
Space P -0.44519866 0.11522086
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 3.0%
S 12.0% 5.3%
P 0.8% 48.1% 18.8%
Initialization: 3.8%
Other: 8.3%
Total CPU: 1.3 seconds
=====================================
gnormi= 1.00145570 gnorms= 0.03682499 gnormp= 0.11522086 gnorm= 1.15350155
ecorri= -0.00310707 ecorrs= -0.09264778 ecorrp= -0.44519866 ecorr= -0.58700397
Reference coefficients greater than 0.0500000
=============================================
2222202202220 0.9618010
2222202022220 -0.1366807
222220/\02222 -0.1342082
2222200202222 -0.1044291
2222202/\2220 -0.0920451
222220/\22220 0.0875459
2222202002222 -0.0743412
TOO MANY PAIR COEFFICIENTS TO BE PRINTED. REST IGNORED
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
55 1.4 1.4 8.2 8.2 1 1 1 0.35057881
55 1.4 1.4 5.2 8.2 1 1 1 -0.22260448
38 2.2 1.2 8.2 8.2 1 1 1 -0.22204017
37 1.2 1.2 8.2 8.2 1 1 1 0.19975202
55 1.4 1.4 17.1 17.1 1 1 1 0.19402525
55 1.4 1.4 29.1 29.1 1 1 1 0.17697040
55 1.4 1.4 4.2 8.2 1 1 1 0.17500506
38 2.2 1.2 15.2 15.2 1 1 1 -0.16930817
38 2.2 1.2 8.2 15.2 1 1 1 -0.16421767
55 1.4 1.4 5.2 5.2 1 1 1 0.15752643
55 1.4 1.4 28.1 28.1 1 1 1 0.15312541
37 1.2 1.2 15.2 15.2 1 1 1 0.14949175
55 1.4 1.4 17.1 29.1 1 1 1 0.14915841
55 1.4 1.4 31.1 31.1 1 1 1 0.14611567
37 1.2 1.2 8.2 15.2 1 1 1 0.14607330
55 1.4 1.4 20.1 20.1 1 1 1 0.14341269
38 2.2 1.2 3.4 3.4 1 1 1 -0.14229098
40 2.2 2.2 8.2 8.2 1 1 1 0.14101496
38 2.2 1.2 11.2 11.2 1 1 1 -0.14056084
38 2.2 1.2 5.2 8.2 1 1 1 0.13992726
55 1.4 1.4 27.1 27.1 1 1 1 0.12872592
37 1.2 1.2 5.2 8.2 1 1 1 -0.12699710
37 1.2 1.2 3.4 3.4 1 1 1 0.12686708
38 2.2 1.2 17.1 17.1 1 1 1 -0.12401891
37 1.2 1.2 11.2 11.2 1 1 1 0.12353970
55 1.4 1.4 17.1 24.1 1 1 1 0.12286797
55 1.4 1.4 4.2 5.2 1 1 1 -0.12069951
55 1.4 1.4 4.2 11.2 1 1 1 -0.11721849
38 2.2 1.2 11.2 15.2 1 1 1 0.11656221
38 2.2 1.2 4.2 8.2 1 1 1 -0.11464904
55 1.4 1.4 4.2 4.2 1 1 1 0.11434894
38 2.2 1.2 29.1 29.1 1 1 1 -0.11269771
55 1.4 1.4 17.1 19.1 1 1 1 0.11227937
37 1.2 1.2 17.1 17.1 1 1 1 0.11034361
55 1.4 1.4 17.1 27.1 1 1 1 0.10786465
55 1.4 1.4 17.1 31.1 1 1 1 -0.10717400
55 1.4 1.4 20.1 23.1 1 1 1 -0.10536324
40 2.2 2.2 15.2 15.2 1 1 1 0.10516881
55 1.4 1.4 5.2 11.2 1 1 1 0.10346311
55 1.4 1.4 17.1 22.1 1 1 1 0.10316073
40 2.2 2.2 8.2 15.2 1 1 1 0.10259479
38 2.2 1.2 8.2 11.2 1 1 1 0.10240374
55 1.4 1.4 29.1 31.1 1 1 1 -0.10209647
55 1.4 1.4 24.1 29.1 1 1 1 0.10105561
37 1.2 1.2 11.2 15.2 1 1 1 -0.10055839
55 1.4 1.4 24.1 24.1 1 1 1 0.10045970
55 1.4 1.4 22.1 31.1 1 1 1 -0.10032834
37 1.2 1.2 29.1 29.1 1 1 1 0.10028028
55 1.4 1.4 6.2 8.2 1 1 1 -0.10024809
37 1.2 1.2 4.2 8.2 1 1 1 0.09950976
38 2.2 1.2 20.2 20.2 1 1 1 -0.09853938
55 1.4 1.4 20.1 28.1 1 1 1 0.09849484
38 2.2 1.2 5.2 5.2 1 1 1 -0.09803090
38 2.2 1.2 3.4 7.4 1 1 1 0.09728269
38 2.2 1.2 28.1 28.1 1 1 1 -0.09719921
55 1.4 1.4 19.1 19.1 1 1 1 0.09646972
55 1.4 1.4 37.1 37.1 1 1 1 0.09633530
55 1.4 1.4 19.1 29.1 1 1 1 0.09628973
55 1.4 1.4 22.1 29.1 1 1 1 0.09623922
55 1.4 1.4 17.1 37.1 1 1 1 -0.09591459
38 2.2 1.2 17.1 29.1 1 1 1 -0.09581112
55 1.4 1.4 23.1 23.1 1 1 1 0.09562114
38 2.2 1.2 5.2 15.2 1 1 1 0.09380395
38 2.2 1.2 3.4 6.4 1 1 1 -0.09380213
55 1.4 1.4 26.1 31.1 1 1 1 -0.09348120
55 1.4 1.4 43.1 43.1 1 1 1 0.09292120
38 2.2 1.2 31.1 31.1 1 1 1 -0.09279078
38 2.2 1.2 20.1 20.1 1 1 1 -0.09175820
55 1.4 1.4 22.1 22.1 1 1 1 0.09075494
40 2.2 2.2 5.2 8.2 1 1 1 -0.09048638
55 1.4 1.4 17.1 26.1 1 1 1 0.09044963
37 1.2 1.2 5.2 5.2 1 1 1 0.09010904
37 1.2 1.2 8.2 11.2 1 1 1 -0.08993247
40 2.2 2.2 3.4 3.4 1 1 1 0.08876149
40 2.2 2.2 11.2 11.2 1 1 1 0.08856444
37 1.2 1.2 20.2 20.2 1 1 1 0.08745990
55 1.4 1.4 26.1 26.1 1 1 1 0.08687279
37 1.2 1.2 3.4 7.4 1 1 1 -0.08622168
55 1.4 1.4 24.1 27.1 1 1 1 0.08588798
37 1.2 1.2 28.1 28.1 1 1 1 0.08581076
37 1.2 1.2 17.1 29.1 1 1 1 0.08468094
55 1.4 1.4 30.1 30.1 1 1 1 0.08461297
38 2.2 1.2 4.2 15.2 1 1 1 -0.08405680
37 1.2 1.2 5.2 15.2 1 1 1 -0.08388689
37 1.2 1.2 3.4 6.4 1 1 1 0.08334566
55 1.4 1.4 29.1 37.1 1 1 1 -0.08305537
38 2.2 1.2 27.1 27.1 1 1 1 -0.08278448
55 1.4 1.4 26.1 29.1 1 1 1 0.08237249
38 2.2 1.2 12.4 12.4 1 1 1 -0.08227093
37 1.2 1.2 31.1 31.1 1 1 1 0.08227046
55 1.4 1.4 19.1 24.1 1 1 1 0.08053505
38 2.2 1.2 10.4 10.4 1 1 1 -0.08045181
37 1.2 1.2 20.1 20.1 1 1 1 0.08015074
38 2.2 1.2 4.2 5.2 1 1 1 0.07965676
55 1.4 1.4 20.1 27.1 1 1 1 -0.07960399
38 2.2 1.2 11.2 13.2 1 1 1 0.07952919
55 1.4 1.4 18.1 29.1 1 1 1 0.07914099
38 2.2 1.2 17.1 24.1 1 1 1 -0.07907289
38 2.2 1.2 7.4 7.4 1 1 1 -0.07845408
55 1.4 1.4 20.1 29.1 1 1 1 -0.07813334
55 1.4 1.4 20.1 24.1 1 1 1 -0.07792787
40 2.2 2.2 17.1 17.1 1 1 1 0.07770286
55 1.4 1.4 17.1 25.1 1 1 1 -0.07753500
55 1.4 1.4 29.1 43.1 1 1 1 0.07655940
38 2.2 1.2 13.2 15.2 1 1 1 -0.07647269
55 1.4 1.4 31.1 37.1 1 1 1 0.07632307
38 2.2 1.2 8.2 14.2 1 1 1 -0.07623002
38 2.2 1.2 14.2 14.2 1 1 1 -0.07622023
55 1.4 1.4 7.2 8.2 1 1 1 0.07618522
55 1.4 1.4 28.1 31.1 1 1 1 -0.07603351
38 2.2 1.2 4.2 11.2 1 1 1 0.07525611
38 2.2 1.2 3.4 10.4 1 1 1 -0.07445200
55 1.4 1.4 14.1 20.1 1 1 1 -0.07427437
55 1.4 1.4 17.1 20.1 1 1 1 -0.07408132
55 1.4 1.4 19.1 30.1 1 1 1 -0.07357380
38 2.2 1.2 6.4 7.4 1 1 1 0.07355326
37 1.2 1.2 4.2 15.2 1 1 1 0.07242093
37 1.2 1.2 27.1 27.1 1 1 1 0.07218387
55 1.4 1.4 22.1 26.1 1 1 1 0.07211585
38 2.2 1.2 17.1 19.1 1 1 1 -0.07189389
55 1.4 1.4 24.1 37.1 1 1 1 -0.07159333
37 1.2 1.2 12.4 12.4 1 1 1 0.07121847
38 2.2 1.2 6.4 6.4 1 1 1 -0.07120370
38 2.2 1.2 4.2 4.2 1 1 1 -0.07080891
37 1.2 1.2 10.4 10.4 1 1 1 0.07073802
40 2.2 2.2 29.1 29.1 1 1 1 0.07068044
55 1.4 1.4 4.2 6.2 1 1 1 -0.07034122
37 1.2 1.2 17.1 24.1 1 1 1 0.07002670
40 2.2 2.2 11.2 15.2 1 1 1 -0.07000012
37 1.2 1.2 7.4 7.4 1 1 1 0.06983169
55 1.4 1.4 23.1 28.1 1 1 1 -0.06979535
55 1.4 1.4 5.2 6.2 1 1 1 0.06967528
38 2.2 1.2 17.1 27.1 1 1 1 -0.06944735
55 1.4 1.4 19.1 20.1 1 1 1 -0.06932436
38 2.2 1.2 17.1 31.1 1 1 1 0.06925651
55 1.4 1.4 17.1 45.1 1 1 1 -0.06918337
37 1.2 1.2 11.2 13.2 1 1 1 -0.06896391
37 1.2 1.2 8.2 14.2 1 1 1 0.06884061
55 1.4 1.4 44.1 44.1 1 1 1 0.06876933
55 1.4 1.4 17.1 30.1 1 1 1 -0.06867091
40 2.2 2.2 4.2 8.2 1 1 1 0.06864389
37 1.2 1.2 4.2 5.2 1 1 1 -0.06855992
55 1.4 1.4 20.1 30.1 1 1 1 0.06770257
55 1.4 1.4 17.1 18.1 1 1 1 0.06752579
38 2.2 1.2 20.1 23.1 1 1 1 0.06749822
55 1.4 1.4 26.1 28.1 1 1 1 0.06730572
38 2.2 1.2 8.2 13.2 1 1 1 -0.06727069
37 1.2 1.2 14.2 14.2 1 1 1 0.06693086
55 1.4 1.4 29.1 45.1 1 1 1 -0.06658319
38 2.2 1.2 5.2 11.2 1 1 1 -0.06652368
38 2.2 1.2 3.4 12.4 1 1 1 0.06635060
55 1.4 1.4 27.1 37.1 1 1 1 -0.06632223
55 1.4 1.4 24.1 30.1 1 1 1 -0.06618591
38 2.2 1.2 29.1 31.1 1 1 1 0.06606558
37 1.2 1.2 4.2 11.2 1 1 1 -0.06588806
38 2.2 1.2 6.2 11.2 1 1 1 -0.06584330
38 2.2 1.2 17.1 22.1 1 1 1 -0.06577779
55 1.4 1.4 14.1 23.1 1 1 1 0.06577474
37 1.2 1.2 3.4 10.4 1 1 1 0.06575050
38 2.2 1.2 10.4 12.4 1 1 1 0.06566182
55 1.4 1.4 45.1 45.1 1 1 1 0.06554652
38 2.2 1.2 6.2 8.2 1 1 1 0.06546562
55 1.4 1.4 17.1 43.1 1 1 1 0.06540822
38 2.2 1.2 22.1 31.1 1 1 1 0.06534140
38 2.2 1.2 24.1 29.1 1 1 1 -0.06503790
55 1.4 1.4 10.2 10.2 1 1 1 0.06479001
55 1.4 1.4 20.1 44.1 1 1 1 -0.06478666
40 2.2 2.2 5.2 5.2 1 1 1 0.06478280
55 1.4 1.4 43.1 45.1 1 1 1 -0.06470094
37 1.2 1.2 4.2 4.2 1 1 1 0.06468464
37 1.2 1.2 6.4 7.4 1 1 1 -0.06460218
55 1.4 1.4 28.1 44.1 1 1 1 -0.06453730
37 1.2 1.2 13.2 15.2 1 1 1 0.06418676
55 1.4 1.4 19.1 27.1 1 1 1 0.06388959
37 1.2 1.2 17.1 19.1 1 1 1 0.06385159
55 1.4 1.4 25.1 29.1 1 1 1 -0.06380187
38 2.2 1.2 24.1 24.1 1 1 1 -0.06372995
38 2.2 1.2 20.1 28.1 1 1 1 -0.06370132
37 1.2 1.2 6.4 6.4 1 1 1 0.06355706
55 1.4 1.4 13.1 20.1 1 1 1 -0.06336625
40 2.2 2.2 8.2 11.2 1 1 1 -0.06321829
55 1.4 1.4 8.2 10.2 1 1 1 0.06268724
55 1.4 1.4 6.2 6.2 1 1 1 0.06256627
55 1.4 1.4 37.1 43.1 1 1 1 -0.06234670
40 2.2 2.2 20.2 20.2 1 1 1 0.06209863
38 2.2 1.2 17.1 37.1 1 1 1 0.06205318
38 2.2 1.2 7.4 12.4 1 1 1 -0.06202415
38 2.2 1.2 22.1 29.1 1 1 1 -0.06200231
38 2.2 1.2 19.1 29.1 1 1 1 -0.06189308
38 2.2 1.2 37.1 37.1 1 1 1 -0.06176094
37 1.2 1.2 17.1 31.1 1 1 1 -0.06171153
40 2.2 2.2 28.1 28.1 1 1 1 0.06167904
55 1.4 1.4 37.1 45.1 1 1 1 0.06151173
55 1.4 1.4 24.1 25.1 1 1 1 -0.06130609
55 1.4 1.4 13.1 29.1 1 1 1 0.06125286
55 1.4 1.4 13.1 19.1 1 1 1 0.06116877
38 2.2 1.2 26.1 31.1 1 1 1 0.06111720
37 1.2 1.2 17.1 27.1 1 1 1 0.06104205
38 2.2 1.2 6.4 12.4 1 1 1 0.06102036
38 2.2 1.2 6.2 15.2 1 1 1 0.06094845
38 2.2 1.2 19.1 19.1 1 1 1 -0.06088708
55 1.4 1.4 18.1 18.1 1 1 1 0.06078918
38 2.2 1.2 43.1 43.1 1 1 1 -0.06039695
38 2.2 1.2 23.1 23.1 1 1 1 -0.06029843
40 2.2 2.2 3.4 7.4 1 1 1 -0.05997438
55 1.4 1.4 27.1 29.1 1 1 1 0.05969541
38 2.2 1.2 18.2 18.2 1 1 1 -0.05958528
40 2.2 2.2 5.2 15.2 1 1 1 -0.05941571
40 2.2 2.2 17.1 29.1 1 1 1 0.05941275
38 2.2 1.2 6.4 10.4 1 1 1 -0.05926895
55 1.4 1.4 29.1 36.1 1 1 1 0.05926008
38 2.2 1.2 7.4 10.4 1 1 1 0.05898853
37 1.2 1.2 17.1 22.1 1 1 1 0.05881946
37 1.2 1.2 20.1 23.1 1 1 1 -0.05880808
37 1.2 1.2 5.2 11.2 1 1 1 0.05868982
40 2.2 2.2 20.1 20.1 1 1 1 0.05854260
37 1.2 1.2 29.1 31.1 1 1 1 -0.05850086
40 2.2 2.2 3.4 6.4 1 1 1 0.05835659
55 1.4 1.4 14.1 14.1 1 1 1 0.05825734
37 1.2 1.2 3.4 12.4 1 1 1 -0.05812367
40 2.2 2.2 31.1 31.1 1 1 1 0.05809598
55 1.4 1.4 23.1 30.1 1 1 1 -0.05804994
38 2.2 1.2 17.1 26.1 1 1 1 -0.05779633
37 1.2 1.2 24.1 29.1 1 1 1 0.05778951
55 1.4 1.4 12.1 17.1 1 1 1 -0.05776394
55 1.4 1.4 17.1 32.1 1 1 1 0.05762503
55 1.4 1.4 19.1 23.1 1 1 1 0.05740065
38 2.2 1.2 22.1 22.1 1 1 1 -0.05731553
37 1.2 1.2 22.1 31.1 1 1 1 -0.05722050
55 1.4 1.4 27.1 35.1 1 1 1 -0.05716760
55 1.4 1.4 19.1 22.1 1 1 1 0.05713341
37 1.2 1.2 6.2 11.2 1 1 1 0.05711307
55 1.4 1.4 29.1 30.1 1 1 1 -0.05706978
37 1.2 1.2 24.1 24.1 1 1 1 0.05698217
37 1.2 1.2 10.4 12.4 1 1 1 -0.05687549
55 1.4 1.4 13.1 17.1 1 1 1 0.05672194
37 1.2 1.2 6.2 8.2 1 1 1 -0.05671030
55 1.4 1.4 22.1 28.1 1 1 1 0.05669712
38 2.2 1.2 12.3 12.3 1 1 1 -0.05644913
55 1.4 1.4 52.1 52.1 1 1 1 0.05639303
55 1.4 1.4 18.1 19.1 1 1 1 0.05635907
55 1.4 1.4 35.1 35.1 1 1 1 0.05632200
55 1.4 1.4 27.1 30.1 1 1 1 -0.05630117
55 1.4 1.4 22.1 24.1 1 1 1 0.05614770
37 1.2 1.2 8.2 13.2 1 1 1 0.05612520
55 1.4 1.4 27.1 45.1 1 1 1 -0.05605551
55 1.4 1.4 31.1 43.1 1 1 1 -0.05591815
55 1.4 1.4 22.1 37.1 1 1 1 -0.05586610
55 1.4 1.4 24.1 45.1 1 1 1 -0.05577687
55 1.4 1.4 23.1 29.1 1 1 1 0.05544378
38 2.2 1.2 24.1 27.1 1 1 1 -0.05533815
38 2.2 1.2 26.1 26.1 1 1 1 -0.05532887
55 1.4 1.4 29.1 32.1 1 1 1 0.05510818
38 2.2 1.2 13.2 13.2 1 1 1 -0.05496706
37 1.2 1.2 19.1 19.1 1 1 1 0.05491427
55 1.4 1.4 26.1 37.1 1 1 1 -0.05475572
37 1.2 1.2 19.1 29.1 1 1 1 0.05472029
37 1.2 1.2 37.1 37.1 1 1 1 0.05471983
37 1.2 1.2 17.1 37.1 1 1 1 -0.05466330
37 1.2 1.2 20.1 28.1 1 1 1 0.05465313
37 1.2 1.2 22.1 29.1 1 1 1 0.05458981
55 1.4 1.4 24.1 31.1 1 1 1 -0.05455892
55 1.4 1.4 13.1 23.1 1 1 1 0.05437705
37 1.2 1.2 7.4 12.4 1 1 1 0.05424584
55 1.4 1.4 19.1 25.1 1 1 1 -0.05397058
55 1.4 1.4 19.1 37.1 1 1 1 -0.05383918
55 1.4 1.4 13.1 13.1 1 1 1 0.05373684
55 1.4 1.4 31.1 47.1 1 1 1 0.05371929
38 2.2 1.2 29.1 37.1 1 1 1 0.05369240
37 1.2 1.2 23.1 23.1 1 1 1 0.05343285
37 1.2 1.2 6.4 12.4 1 1 1 -0.05327260
38 2.2 1.2 10.4 14.4 1 1 1 -0.05307701
37 1.2 1.2 26.1 31.1 1 1 1 -0.05304928
55 1.4 1.4 25.1 27.1 1 1 1 -0.05283884
38 2.2 1.2 26.1 29.1 1 1 1 -0.05266948
37 1.2 1.2 6.2 15.2 1 1 1 -0.05259459
38 2.2 1.2 19.1 24.1 1 1 1 -0.05240083
37 1.2 1.2 18.2 18.2 1 1 1 0.05209849
37 1.2 1.2 43.1 43.1 1 1 1 0.05204673
38 2.2 1.2 12.4 14.4 1 1 1 0.05196126
37 1.2 1.2 7.4 10.4 1 1 1 -0.05188868
37 1.2 1.2 6.4 10.4 1 1 1 0.05187749
37 1.2 1.2 12.3 12.3 1 1 1 0.05186989
55 1.4 1.4 25.1 37.1 1 1 1 0.05178660
37 1.2 1.2 13.2 13.2 1 1 1 0.05169122
37 1.2 1.2 22.1 22.1 1 1 1 0.05168922
40 2.2 2.2 27.1 27.1 1 1 1 0.05156625
37 1.2 1.2 17.1 26.1 1 1 1 0.05154013
55 1.4 1.4 23.1 44.1 1 1 1 0.05142945
38 2.2 1.2 7.2 8.2 1 1 1 -0.05140859
38 2.2 1.2 30.1 30.1 1 1 1 -0.05140594
55 1.4 1.4 20.1 34.1 1 1 1 -0.05122962
38 2.2 1.2 20.1 27.1 1 1 1 0.05121981
38 2.2 1.2 3.4 5.4 1 1 1 -0.05116030
38 2.2 1.2 20.1 29.1 1 1 1 0.05101889
38 2.2 1.2 8.2 12.2 1 1 1 0.05091779
38 2.2 1.2 25.2 25.2 1 1 1 -0.05064036
38 2.2 1.2 15.2 23.2 1 1 1 -0.05047198
38 2.2 1.2 20.1 24.1 1 1 1 0.05011417
38 2.2 1.2 28.1 31.1 1 1 1 0.05009152
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 0.00145570 -0.00310707 0.58026082
Singles 0.03682499 -0.09264778 -0.20106946
Pairs 0.11522086 -0.44519865 -0.96619534
Total 1.15350155 -0.54095351 -0.58700397
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -153.76476153
Nuclear energy 96.06069849
Kinetic energy 154.13477473
One electron energy -396.35173178
Two electron energy 145.93926779
Virial quotient -1.00140780
Correlation energy -0.58700397
!RSPT2 STATE 1.1 Energy -154.351765508976
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.73092223
Dipole moment /Debye 0.00000000 0.00000000 -1.85769732
!RSPT expec <1.1|H|1.1> -154.294087759278
Correlation energy -0.61057862
!RSPT3 STATE 1.1 Energy -154.375340151426
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 940.00 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 35.68 6.56 5.60 8.05 2.56 12.79 0.01
REAL TIME * 39.33 SEC
DISK USED * 3.11 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 2 Singlet
Number of electrons: 28
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 10 conf 11 CSFs
N elec internal: 1713 conf 3182 CSFs
N-1 el internal: 1434 conf 4220 CSFs
N-2 el internal: 534 conf 2348 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: 8 ( 5 0 3 0 )
Number of active orbitals: 5 ( 1 3 0 1 )
Number of external orbitals: 259 ( 91 49 80 39 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 3
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -153.58383404
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.70D-01
Number of N-2 electron functions: 160
Number of N-1 electron functions: 4220
Number of internal configurations: 877
Number of singly external configurations: 232067
Number of doubly external configurations: 1357757
Total number of contracted configurations: 1590701
Total number of uncontracted configurations: 21375959
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.23D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 96.06069849
Core energy: -176.53224009
Zeroth-order valence energy: -10.87282807
Zeroth-order total energy: -91.34436967
First-order energy: -62.23946437
Diagonal Coupling coefficients finished. Storage: 551226 words, CPU-Time: 0.01 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 288383 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 1.04039627 -0.01211888 -153.59595293 -0.01211888 -0.50462299 0.40D-01 0.10D+00 0.11
2 1 1 1.14486755 -0.56080424 -154.14463829 -0.54868536 -0.00115841 0.90D-04 0.17D-03 0.25
3 1 1 1.14976523 -0.56300237 -154.14683641 -0.00219812 -0.00031584 0.11D-05 0.59D-06 0.39
4 1 1 1.15002311 -0.56308387 -154.14691792 -0.00008151 -0.00001625 0.10D-07 0.91D-08 0.53
5 1 1 1.15003799 -0.56308839 -154.14692243 -0.00000452 -0.00000245 0.21D-09 0.99D-10 0.67
6 1 1 1.15003927 -0.56308876 -154.14692281 -0.00000037 -0.00000022 0.31D-11 0.23D-11 0.81
7 1 1 1.15003940 -0.56308880 -154.14692285 -0.00000004 -0.00000003 0.79D-13 0.37D-13 0.95
Energies without level shift correction:
7 1 1 1.15003940 -0.51807698 -154.10191103
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00469742 0.00212836
Space S -0.10087123 0.04114233
Space P -0.41250833 0.10676871
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 3.2%
S 13.7% 4.2%
P 1.1% 47.4% 15.8%
Initialization: 6.3%
Other: 8.4%
Total CPU: 0.9 seconds
=====================================
gnormi= 1.00212836 gnorms= 0.04114233 gnormp= 0.10676871 gnorm= 1.15003940
ecorri= -0.00469742 ecorrs= -0.10087123 ecorrp= -0.41250833 ecorr= -0.56308880
Reference coefficients greater than 0.0500000
=============================================
22222/2\02220 0.9722062
22222/20\2220 0.1402756
22222/\/\2220 0.1003459
22222/0\02222 -0.0985479
22222/\002222 -0.0695316
22222/0\22220 -0.0686452
RESULTS FOR STATE 1.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00212836 -0.00469742 0.55287770
Singles 0.04114233 -0.10087123 -0.21927035
Pairs 0.10676871 -0.41250832 -0.89669615
Total 1.15003940 -0.51807697 -0.56308880
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -153.58383404
Nuclear energy 96.06069849
Kinetic energy 153.60955552
One electron energy -392.08226413
Two electron energy 141.87464280
Virial quotient -1.00349827
Correlation energy -0.56308880
!RSPT2 STATE 1.2 Energy -154.146922846243
Properties without orbital relaxation:
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.59966605
Dipole moment /Debye 0.00000000 0.00000000 1.52409924
!RSPT expec <1.2|H|1.2> -154.097537896437
Correlation energy -0.59077967
!RSPT3 STATE 1.2 Energy -154.174613719119
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 940.00 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 41.28 5.60 6.56 5.60 8.05 2.56 12.79 0.01
REAL TIME * 45.20 SEC
DISK USED * 3.11 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -154.174613719119
RS3 RS3 RS3 RS3 MULTI
-154.17461372 -154.37534015 -154.17696352 -154.37584971 -153.58383404
**********************************************************************************************************************************
Molpro calculation terminated