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CASPT3/Data/archive/methylenecyclopropene_cas6pt3_avtz_S0min_sa4_3A1_triplet.out
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

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Working directory : /state/partition1/1198686/molpro.5tGB0pJDD6/
Global scratch directory : /state/partition1/1198686/molpro.5tGB0pJDD6/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition1/1198686/molpro.5tGB0pJDD6/
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= 0.01 sec
***,methylenecyclopropene, CSAPT3(4,6)/aug-cc-pVTZ S0 and 3 triplet A1 calculation
memory,2000,m
file,2,mcyclo_sa4cas6_avtz_3a1.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,8,5,4,1
closed,8,0,4,0
wf,28,1,0
wf,28,1,2
state,3
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,28,1,0}
{RS3,shift=0.3
wf,28,1,2}
{RS3,shift=0.3
wf,28,1,2
state,1,2}
{RS3,shift=0.3
wf,28,1,2
state,1,3}
{RS3,shift=0.3,ipea=0.25
wf,28,1,0}
{RS3,shift=0.3,ipea=0.25
wf,28,1,2}
{RS3,shift=0.3,ipea=0.25
wf,28,1,2
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,28,1,2
state,1,3}
Commands initialized (810), CPU time= 0.00 sec, 661 directives.
Default parameters read. Elapsed time= 0.12 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, CSAPT3(4,6)/aug-cc-pVTZ S0 and 3 triplet A1 cal
64 bit serial version DATE: 08-Feb-22 TIME: 23:24:46
**********************************************************************************************************************************
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_sa4cas6_avtz_3a1.wfu assigned. Implementation=df Size= 31.05 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 = -154.09095824
_ENERGY = -154.09275903
_ENERGY_METHOD = NEVPT2
_ENERGY_BASIS = aug-cc-pVTZ
_ENUC = 96.06069849
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2144.20000000
_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(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMY_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMZ_CC(1:4) = -1.25678901 -1.25678901 -1.25678901 -1.25678901
_DMX_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
_DMY_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
_DMZ_NUC(1:4) = 1.11333732 1.11333732 1.11333732 1.11333732
_TRDMX(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
_TRDMY(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
_TRDMZ(1:6) = -0.00000000 -0.00000000 0.26263355 -0.00000000 1.68674051 2.74594372
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 11 31.05 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2141
MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.13 0.02
REAL TIME * 0.51 SEC
DISK USED * 42.54 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: 2.74 SEC, REAL TIME: 3.54 SEC
SORT2 READ 181974930. AND WROTE 187146411. INTEGRALS IN 4095 RECORDS. CPU TIME: 1.83 SEC, REAL TIME: 2.33 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 11 31.05 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2141
MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 12.86 12.73 0.02
REAL TIME * 15.32 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: 6 ( 0 5 0 1 )
Number of external orbitals: 258 ( 92 47 80 39 )
State symmetry 1
Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 65 (125 determinants, 225 intermediate states)
State symmetry 2
Number of active electrons: 4 Spin symmetry=Triplet Space symmetry=1
Number of states: 3
Number of CSFs: 55 (60 determinants, 120 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: 0.25000
Weight factors for state symmetry 2: 0.25000 0.25000 0.25000
Number of orbital rotations: 1330 ( 0 closed/active, 1056 closed/virtual, 0 active/active, 274 active/virtual )
Total number of variables: 1635
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 -153.60360494 -153.60360494 0.00000000 0.00000000 0.00000000 0.00000000 0.87E-09 1.45
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.45E-10)
Final energy: -153.60360494
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 3 1 s 0.98884
2.1 2.00000 0.00000 1 1 s -0.98901
3.1 2.00000 0.00000 2 1 s 1.00017
4.1 2.00000 0.00000 1 2 s 0.50886 1 4 s -0.35945 3 2 s 0.72806 3 1 py -0.30884
5.1 2.00000 0.00000 1 2 s 0.38184 1 1 pz 0.37835 2 2 s 0.71351 3 2 s -0.30832
7 1 s 0.35592
6.1 2.00000 0.00000 1 2 s 0.36813 3 2 s -0.36971 3 1 pz 0.49459 3 1 py -0.26846
5 1 s -0.59561 5 3 s 0.36235 7 1 s -0.28903
7.1 2.00000 0.00000 1 2 s -0.32148 1 1 pz -0.33017 2 1 pz 0.53186 3 1 py -0.47207
5 1 s -0.37760 5 3 s 0.26906 7 1 s 0.54716 7 3 s -0.30103
8.1 2.00000 0.00000 1 4 s 0.26107 1 1 pz -0.41787 2 1 pz 0.35055 3 1 pz 0.50040
3 1 py 0.66966 5 1 s 0.29162
1.2 1.00000 0.00000 1 1 px 0.46914 3 1 px 0.66340
2.2 1.00000 0.00000 1 1 px 0.33833 2 1 px 0.67378 3 1 px -0.45433
3.2 1.00000 0.00000 1 1 px -0.31889 1 4 px -0.80857 2 4 px 0.80404 3 4 px 0.98875
4.2 1.00000 0.00000 1 4 px -0.70905 1 3 d1+ 1.33884 2 3 px -1.12111 2 4 px -1.32627
2 3 d1+ 0.41040 3 3 px 0.75550 3 4 px 1.31761 3 3 d1+ 0.41224
3 3 d2- -0.32842
5.2 1.00000 0.00000 1 1 px -0.69976 2 1 px 0.65584 2 4 px -0.31503 3 1 px 0.38273
1.3 2.00000 0.00000 3 1 s 1.00084
2.3 2.00000 0.00000 3 2 s 0.71439 3 4 s 0.31118 3 1 py 0.36830 5 1 s 0.65552
5 3 s -0.28411
3.3 2.00000 0.00000 1 1 py 0.29704 2 1 py 0.62035 7 1 s 0.73297 7 3 s -0.52034
4.3 2.00000 0.00000 1 1 py 0.56662 2 1 py -0.28899 3 1 pz 0.58553 5 1 s -0.41020
5 3 s 0.27652 7 1 s -0.45997
1.4 1.00000 0.00000 3 1 px 1.21186
CI Coefficients of symmetry 1 (Singlet)
=======================================
22000 0 0.95704415
20002 0 -0.13849760
02000 2 -0.11077820
ba000 2 0.09335752
ab000 2 -0.09335752
2a00b 0 -0.08174279
2b00a 0 0.08174279
20000 2 -0.06664390
ba002 0 -0.05027118
ab002 0 0.05027118
Energy: -153.76253168
CI Coefficients of symmetry 1 (Triplet)
=======================================
2a0a0 0 -0.13464333 0.07125726 0.96252466
2aa00 0 0.61960643 0.74800331 0.02537685
2a00a 0 0.71114491 -0.60666885 0.16095304
a200a 0 0.18973314 -0.10852083 0.03244256
0a0a0 2 0.02204865 -0.00558174 -0.10433088
20a0a 0 -0.06700393 -0.10154103 -0.04585686
0a00a 2 -0.10108205 0.07958395 -0.01766334
a2a00 0 0.08685184 -0.02683314 -0.05812683
aa000 2 -0.08052037 0.06828575 0.02044324
200aa 0 0.01056411 -0.05958962 -0.08003676
a000a 2 -0.07849193 0.06370899 -0.00995507
0aa00 2 -0.07573422 -0.07278112 0.00606181
a00a0 2 0.01258228 0.00225312 -0.07047013
0a0a2 0 -0.00279124 -0.00106042 -0.05922449
0aa02 0 -0.02311597 -0.05910320 -0.00503643
ab0aa 0 -0.01492778 0.01665126 0.05548125
aa002 0 0.05420077 -0.00440336 -0.00792413
aaa0b 0 0.01106627 -0.05345114 -0.02189985
aba0a 0 0.03919252 0.05333828 0.01241878
a0a00 2 -0.05147595 -0.04760162 0.00731574
aab0a 0 -0.05147148 0.01443572 0.00507958
Energy: -153.59343138 -153.54274952 -153.51570717
Results for state 1.1 Singlet
=============================
!MCSCF STATE 1.1 Singlet Energy -153.762531678375
Nuclear energy 96.06069849
Kinetic energy 153.96222462
One electron energy -396.91896075
Two electron energy 147.09573059
Virial ratio 1.99870297
!MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -0.71672149
Dipole moment /Debye 0.00000000 0.00000000 -1.82160500
Results for state 1.1 Triplet
=============================
!MCSCF STATE 1.1 Triplet Energy -153.593431381876
Nuclear energy 96.06069849
Kinetic energy 154.08632280
One electron energy -396.10034702
Two electron energy 146.44621715
Virial ratio 1.99680120
!MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -0.22982080
Dipole moment /Debye 0.00000000 0.00000000 -0.58410794
Results for state 2.1 Triplet
=============================
!MCSCF STATE 2.1 Triplet Energy -153.542749521355
Nuclear energy 96.06069849
Kinetic energy 153.34424551
One electron energy -393.04740014
Two electron energy 143.44395213
Virial ratio 2.00129450
!MCSCF STATE 2.1 Triplet Dipole moment 0.00000000 0.00000000 0.34687003
Dipole moment /Debye 0.00000000 0.00000000 0.88159793
Results for state 3.1 Triplet
=============================
!MCSCF STATE 3.1 Triplet Energy -153.515707166046
Nuclear energy 96.06069849
Kinetic energy 153.07335378
One electron energy -391.71738050
Two electron energy 142.14097485
Virial ratio 2.00288981
!MCSCF STATE 3.1 Triplet Dipole moment 0.00000000 0.00000000 -1.16432482
Dipole moment /Debye 0.00000000 0.00000000 -2.95922467
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 Singlet|DMZ|1.1 Singlet> -0.716721488455 au = -1.821605000627 Debye
!MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -0.229820796977 au = -0.584107941180 Debye
!MCSCF expec <2.1 Triplet|DMZ|2.1 Triplet> 0.346870028599 au = 0.881597927286 Debye
!MCSCF expec <3.1 Triplet|DMZ|3.1 Triplet> -1.164324818899 au = -2.959224673217 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -11.32017 3 1 s 0.98884
2.1 2.00000 -11.31571 1 1 s -0.98901
3.1 2.00000 -11.27371 2 1 s 1.00017
4.1 2.00000 -1.24794 1 2 s 0.50886 1 4 s -0.35945 3 2 s 0.72806 3 1 py -0.30884
5.1 2.00000 -1.03823 1 2 s 0.38184 1 1 pz 0.37835 2 2 s 0.71351 3 2 s -0.30832
7 1 s 0.35592
6.1 2.00000 -0.80029 1 2 s 0.36813 3 2 s -0.36971 3 1 pz 0.49459 3 1 py -0.26846
5 1 s -0.59561 5 3 s 0.36235 7 1 s -0.28903
7.1 2.00000 -0.71804 1 2 s -0.32148 1 1 pz -0.33017 2 1 pz 0.53186 3 1 py -0.47207
5 1 s -0.37760 5 3 s 0.26906 7 1 s 0.54716 7 3 s -0.30103
8.1 2.00000 -0.57579 1 4 s 0.26107 1 1 pz -0.41787 2 1 pz 0.35055 3 1 pz 0.50040
3 1 py 0.66966 5 1 s 0.29162
1.2 1.92702 -0.53241 1 1 px 0.46914 3 1 px 0.66340
2.2 1.23122 -0.24443 1 1 px 0.33833 2 1 px 0.67378 3 1 px -0.45433
3.2 0.25637 0.05983 1 1 px -0.31889 1 4 px -0.80857 2 4 px 0.80404 3 4 px 0.98875
4.2 0.25038 0.09490 1 4 px -0.70905 1 3 d1+ 1.33884 2 3 px -1.12111 2 4 px -1.32627
2 3 d1+ 0.41040 3 3 px 0.75550 3 4 px 1.31761 3 3 d1+ 0.41224
3 3 d2- -0.32842
5.2 0.28144 0.15955 1 1 px -0.69976 2 1 px 0.65584 2 4 px -0.31503 3 1 px 0.38273
1.3 2.00000 -11.31826 3 1 s 1.00084
2.3 2.00000 -0.83626 3 2 s 0.71439 3 4 s 0.31118 3 1 py 0.36830 5 1 s 0.65552
5 3 s -0.28411
3.3 2.00000 -0.65089 1 1 py 0.29704 2 1 py 0.62035 7 1 s 0.73297 7 3 s -0.52034
4.3 2.00000 -0.48952 1 1 py 0.56662 2 1 py -0.28899 3 1 pz 0.58553 5 1 s -0.41020
5 3 s 0.27652 7 1 s -0.45997
1.4 0.05357 0.17359 3 1 px 1.21186
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 (Singlet)
=======================================
22000 0 0.95704415
20002 0 -0.13849760
02000 2 -0.11077820
ba000 2 0.09335752
ab000 2 -0.09335752
2b00a 0 0.08174279
2a00b 0 -0.08174279
20000 2 -0.06664390
ba002 0 -0.05027118
ab002 0 0.05027118
Energy: -153.76253168
CI Coefficients of symmetry 1 (Triplet)
=======================================
2a0a0 0 -0.13464333 0.07125726 0.96252466
2aa00 0 0.61960643 0.74800331 0.02537685
2a00a 0 0.71114491 -0.60666885 0.16095304
a200a 0 0.18973314 -0.10852083 0.03244256
0a0a0 2 0.02204865 -0.00558174 -0.10433088
20a0a 0 -0.06700393 -0.10154103 -0.04585686
0a00a 2 -0.10108205 0.07958395 -0.01766334
a2a00 0 0.08685184 -0.02683314 -0.05812683
aa000 2 -0.08052037 0.06828575 0.02044324
200aa 0 0.01056411 -0.05958962 -0.08003676
a000a 2 -0.07849193 0.06370899 -0.00995507
0aa00 2 -0.07573422 -0.07278112 0.00606181
a00a0 2 0.01258228 0.00225312 -0.07047013
0a0a2 0 -0.00279124 -0.00106042 -0.05922449
0aa02 0 -0.02311597 -0.05910320 -0.00503643
ab0aa 0 -0.01492778 0.01665126 0.05548125
aa002 0 0.05420077 -0.00440336 -0.00792413
aaa0b 0 0.01106627 -0.05345114 -0.02189985
aba0a 0 0.03919252 0.05333828 0.01241878
a0a00 2 -0.05147595 -0.04760162 0.00731574
aab0a 0 -0.05147148 0.01443572 0.00507958
Energy: -153.59343138 -153.54274952 -153.51570717
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 943.40 500 700 610 900 950 970 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 11 31.05 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2141
MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 15.51 2.65 12.73 0.02
REAL TIME * 18.20 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: 6
Maximum number of spin couplings: 42
Reference space: 60 conf 65 CSFs
N elec internal: 6174 conf 13377 CSFs
N-1 el internal: 5306 conf 17542 CSFs
N-2 el internal: 2581 conf 10676 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: 6 ( 0 5 0 1 )
Number of external orbitals: 258 ( 92 47 80 39 )
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 1.06 sec, npass= 1 Memory used: 2.31 MW
Number of p-space configurations: 6
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -153.76253168
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.14D-05
Number of N-2 electron functions: 194
Number of N-1 electron functions: 17542
Number of internal configurations: 5945
Number of singly external configurations: 827434
Number of doubly external configurations: 1619278
Total number of contracted configurations: 2452657
Total number of uncontracted configurations: 97100145
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.27D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 96.06069849
Core energy: -176.53215275
Zeroth-order valence energy: -12.87235765
Zeroth-order total energy: -93.34381191
First-order energy: -60.41871977
Diagonal Coupling coefficients finished. Storage: 1740183 words, CPU-Time: 0.02 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 351691 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 1.04706751 -0.01412025 -153.77665193 -0.01412025 -0.55858404 0.47D-01 0.12D+00 1.87
2 1 1 1.16460533 -0.59383934 -154.35637102 -0.57971909 0.00389372 0.40D-03 0.37D-03 2.39
3 1 1 1.15756284 -0.59318642 -154.35571809 0.00065293 -0.00081590 0.75D-05 0.34D-05 2.90
4 1 1 1.15799281 -0.59333231 -154.35586399 -0.00014590 0.00007471 0.14D-06 0.70D-07 3.41
5 1 1 1.15796006 -0.59332279 -154.35585447 0.00000952 -0.00001110 0.31D-08 0.13D-08 3.92
6 1 1 1.15796411 -0.59332400 -154.35585568 -0.00000121 0.00000133 0.68D-10 0.31D-10 4.42
7 1 1 1.15796366 -0.59332386 -154.35585554 0.00000014 -0.00000020 0.17D-11 0.68D-12 4.93
8 1 1 1.15796372 -0.59332388 -154.35585556 -0.00000002 0.00000003 0.39D-13 0.17D-13 5.44
Energies without level shift correction:
8 1 1 1.15796372 -0.54593476 -154.30846644
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00292146 0.00135361
Space S -0.09942551 0.04251894
Space P -0.44358779 0.11409118
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 3.9%
S 11.6% 5.9%
P 0.4% 40.4% 4.6%
Initialization: 29.2%
Other: 4.0%
Total CPU: 5.4 seconds
=====================================
gnormi= 1.00135361 gnorms= 0.04251894 gnormp= 0.11409118 gnorm= 1.15796372
ecorri= -0.00292146 ecorrs= -0.09942551 ecorrp= -0.44358779 ecorr= -0.59332388
Reference coefficients greater than 0.0500000
=============================================
22222220002220 0.9570441
22222200022220 -0.1384972
22222/\0002222 -0.1320274
222222/00\2220 -0.1156019
22222020002222 -0.1107783
22222/\0022220 0.0710945
22222200002222 -0.0666449
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
32 3.2 3.2 15.2 15.2 1 1 1 0.15822131
32 3.2 3.2 3.4 3.4 1 1 1 0.13065652
32 3.2 3.2 8.2 15.2 1 1 1 0.12524654
32 3.2 3.2 17.1 17.1 1 1 1 0.12395232
32 3.2 3.2 8.2 8.2 1 1 1 0.12305704
32 3.2 3.2 11.2 11.2 1 1 1 0.11604430
44 5.2 3.2 15.2 15.2 1 1 1 -0.11538836
32 3.2 3.2 29.1 29.1 1 1 1 0.11062724
32 3.2 3.2 20.2 20.2 1 1 1 0.10895926
32 3.2 3.2 28.1 28.1 1 1 1 0.10128795
32 3.2 3.2 17.1 29.1 1 1 1 0.09684333
32 3.2 3.2 20.1 20.1 1 1 1 0.09574073
44 5.2 3.2 3.4 3.4 1 1 1 -0.09543183
32 3.2 3.2 3.4 6.4 1 1 1 0.09303461
32 3.2 3.2 31.1 31.1 1 1 1 0.09290826
44 5.2 3.2 8.2 15.2 1 1 1 -0.09129629
44 5.2 3.2 17.1 17.1 1 1 1 -0.09026823
44 5.2 3.2 8.2 8.2 1 1 1 -0.08957131
32 3.2 3.2 3.4 7.4 1 1 1 -0.08742569
32 3.2 3.2 11.2 15.2 1 1 1 -0.08673133
37 4.2 3.2 15.2 15.2 1 1 1 0.08612755
44 5.2 3.2 11.2 11.2 1 1 1 -0.08434253
32 3.2 3.2 12.4 12.4 1 1 1 0.08104760
44 5.2 3.2 29.1 29.1 1 1 1 -0.08038676
32 3.2 3.2 27.1 27.1 1 1 1 0.07995568
44 5.2 3.2 20.2 20.2 1 1 1 -0.07879416
32 3.2 3.2 6.4 6.4 1 1 1 0.07575629
32 3.2 3.2 17.1 24.1 1 1 1 0.07516560
32 3.2 3.2 10.4 10.4 1 1 1 0.07481647
44 5.2 3.2 28.1 28.1 1 1 1 -0.07347927
32 3.2 3.2 20.1 23.1 1 1 1 -0.07331399
32 3.2 3.2 14.2 14.2 1 1 1 0.07176008
44 5.2 3.2 17.1 29.1 1 1 1 -0.07079519
32 3.2 3.2 13.2 13.2 1 1 1 0.07066459
32 3.2 3.2 17.1 19.1 1 1 1 0.06996591
44 5.2 3.2 20.1 20.1 1 1 1 -0.06961112
37 4.2 3.2 3.4 3.4 1 1 1 0.06957158
39 4.2 4.2 15.2 15.2 1 1 1 0.06905584
32 3.2 3.2 23.1 23.1 1 1 1 0.06874885
32 3.2 3.2 7.4 7.4 1 1 1 0.06862947
32 3.2 3.2 3.4 10.4 1 1 1 0.06834548
44 5.2 3.2 3.4 6.4 1 1 1 -0.06792441
37 4.2 3.2 8.2 15.2 1 1 1 0.06768063
37 4.2 3.2 17.1 17.1 1 1 1 0.06755936
44 5.2 3.2 31.1 31.1 1 1 1 -0.06755884
32 3.2 3.2 20.1 28.1 1 1 1 0.06752814
32 3.2 3.2 6.4 7.4 1 1 1 -0.06737453
37 4.2 3.2 8.2 8.2 1 1 1 0.06640379
32 3.2 3.2 3.4 12.4 1 1 1 -0.06625349
32 3.2 3.2 24.1 24.1 1 1 1 0.06605129
32 3.2 3.2 17.1 22.1 1 1 1 0.06542353
37 4.2 3.2 11.2 11.2 1 1 1 0.06515698
32 3.2 3.2 17.1 27.1 1 1 1 0.06494664
32 3.2 3.2 11.2 13.2 1 1 1 -0.06478478
32 3.2 3.2 10.4 12.4 1 1 1 -0.06475693
32 3.2 3.2 17.1 31.1 1 1 1 -0.06442695
44 5.2 3.2 11.2 15.2 1 1 1 0.06417370
44 5.2 3.2 3.4 7.4 1 1 1 0.06403306
32 3.2 3.2 6.4 12.4 1 1 1 -0.06329052
37 4.2 3.2 20.2 20.2 1 1 1 0.06297149
32 3.2 3.2 12.3 12.3 1 1 1 0.06211770
32 3.2 3.2 24.1 29.1 1 1 1 0.06125298
32 3.2 3.2 8.2 11.2 1 1 1 -0.06121711
37 4.2 3.2 29.1 29.1 1 1 1 0.06117504
32 3.2 3.2 37.1 37.1 1 1 1 0.06069129
32 3.2 3.2 17.1 26.1 1 1 1 0.05983675
44 5.2 3.2 12.4 12.4 1 1 1 -0.05955255
32 3.2 3.2 26.1 26.1 1 1 1 0.05951077
32 3.2 3.2 22.1 31.1 1 1 1 -0.05916556
44 5.2 3.2 27.1 27.1 1 1 1 -0.05845984
32 3.2 3.2 29.1 31.1 1 1 1 -0.05837657
32 3.2 3.2 17.1 37.1 1 1 1 -0.05831531
37 4.2 3.2 28.1 28.1 1 1 1 0.05816482
39 4.2 4.2 3.4 3.4 1 1 1 0.05776268
32 3.2 3.2 26.1 31.1 1 1 1 -0.05761686
32 3.2 3.2 19.1 29.1 1 1 1 0.05760031
32 3.2 3.2 7.4 12.4 1 1 1 0.05724892
32 3.2 3.2 6.4 10.4 1 1 1 0.05705694
32 3.2 3.2 19.1 19.1 1 1 1 0.05611174
32 3.2 3.2 43.1 43.1 1 1 1 0.05611017
32 3.2 3.2 22.1 29.1 1 1 1 0.05592775
32 3.2 3.2 24.1 27.1 1 1 1 0.05533450
44 5.2 3.2 17.1 24.1 1 1 1 -0.05518007
44 5.2 3.2 6.4 6.4 1 1 1 -0.05504828
44 5.2 3.2 10.4 10.4 1 1 1 -0.05493615
32 3.2 3.2 22.1 22.1 1 1 1 0.05479905
37 4.2 3.2 20.1 20.1 1 1 1 0.05470129
39 4.2 4.2 17.1 17.1 1 1 1 0.05459211
32 3.2 3.2 25.2 25.2 1 1 1 0.05448926
39 4.2 4.2 8.2 15.2 1 1 1 0.05446110
32 3.2 3.2 30.1 30.1 1 1 1 0.05444591
32 3.2 3.2 13.2 15.2 1 1 1 0.05439714
32 3.2 3.2 18.2 18.2 1 1 1 0.05438012
44 5.2 3.2 20.1 23.1 1 1 1 0.05332661
39 4.2 4.2 8.2 8.2 1 1 1 0.05319186
44 5.2 3.2 14.2 14.2 1 1 1 -0.05290958
32 3.2 3.2 26.1 29.1 1 1 1 0.05287923
32 3.2 3.2 14.1 20.1 1 1 1 -0.05286743
32 3.2 3.2 12.4 14.4 1 1 1 -0.05212425
37 4.2 3.2 31.1 31.1 1 1 1 0.05195305
37 4.2 3.2 17.1 29.1 1 1 1 0.05192977
32 3.2 3.2 17.1 25.1 1 1 1 -0.05186186
32 3.2 3.2 20.1 27.1 1 1 1 -0.05183343
32 3.2 3.2 7.4 10.4 1 1 1 -0.05182459
32 3.2 3.2 44.1 44.1 1 1 1 0.05151038
39 4.2 4.2 11.2 11.2 1 1 1 0.05119881
32 3.2 3.2 20.1 24.1 1 1 1 -0.05109918
44 5.2 3.2 17.1 19.1 1 1 1 -0.05103192
37 4.2 3.2 13.2 13.2 1 1 1 0.05042391
32 3.2 3.2 23.1 28.1 1 1 1 -0.05030748
44 5.2 3.2 3.4 10.4 1 1 1 -0.05014430
44 5.2 3.2 7.4 7.4 1 1 1 -0.05007811
32 3.2 3.2 12.2 12.2 1 1 1 0.05007268
32 3.2 3.2 17.1 20.1 1 1 1 -0.05006841
32 3.2 3.2 29.1 37.1 1 1 1 -0.05002792
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 0.00135361 -0.00292146 0.58697376
Singles 0.04251894 -0.09942551 -0.21611201
Pairs 0.11409118 -0.44358778 -0.96418563
Total 1.15796372 -0.54593476 -0.59332388
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -153.76253168
Nuclear energy 96.06069849
Kinetic energy 154.05776666
One electron energy -396.11882896
Two electron energy 145.70227492
Virial quotient -1.00193492
Correlation energy -0.59332388
!RSPT2 STATE 1.1 Energy -154.355855559012
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.69648085
Dipole moment /Debye 0.00000000 0.00000000 -1.77016181
!RSPT expec <1.1|H|1.1> -154.291241710549
Correlation energy -0.61222703
!RSPT3 STATE 1.1 Energy -154.374758707812
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 943.40 500 700 610 900 950 970 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 11 31.05 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2141
MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 33.55 18.04 2.65 12.73 0.02
REAL TIME * 36.82 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 Triplet
Number of electrons: 28
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 45 conf 55 CSFs
N elec internal: 5999 conf 20433 CSFs
N-1 el internal: 4946 conf 29026 CSFs
N-2 el internal: 2001 conf 17411 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: 6 ( 0 5 0 1 )
Number of external orbitals: 258 ( 92 47 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: 12
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -153.59343138
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.61D-05
Number of N-2 electron functions: 188
Number of N-1 electron functions: 29026
Number of internal configurations: 9015
Number of singly external configurations: 1362222
Number of doubly external configurations: 1563188
Total number of contracted configurations: 2934425
Total number of uncontracted configurations: 158244990
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.32D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 96.06069849
Core energy: -176.53215275
Zeroth-order valence energy: -12.79990304
Zeroth-order total energy: -93.27135730
First-order energy: -60.32207408
Diagonal Coupling coefficients finished. Storage: 2006317 words, CPU-Time: 0.03 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 436791 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 1.04696082 -0.01408825 -153.60751963 -0.01408825 -0.55264196 0.47D-01 0.12D+00 0.53
2 1 1 1.16860227 -0.59461110 -154.18804248 -0.58052285 0.00161315 0.31D-03 0.29D-03 1.34
3 1 1 1.16320908 -0.59404946 -154.18748084 0.00056164 -0.00054760 0.50D-05 0.26D-05 2.14
4 1 1 1.16356603 -0.59416690 -154.18759828 -0.00011744 0.00003378 0.12D-06 0.53D-07 2.95
5 1 1 1.16354815 -0.59416171 -154.18759309 0.00000519 -0.00000638 0.28D-08 0.11D-08 3.75
6 1 1 1.16355110 -0.59416259 -154.18759397 -0.00000088 0.00000060 0.88D-10 0.34D-10 4.54
7 1 1 1.16355093 -0.59416253 -154.18759392 0.00000005 -0.00000011 0.26D-11 0.79D-12 5.34
Energies without level shift correction:
7 1 1 1.16355093 -0.54509725 -154.13852864
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00285162 0.00138050
Space S -0.09623591 0.04458342
Space P -0.44600972 0.11758701
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 6.4%
S 15.4% 14.6%
P 0.2% 54.5% 3.4%
Initialization: 1.9%
Other: 3.7%
Total CPU: 5.3 seconds
=====================================
gnormi= 1.00138050 gnorms= 0.04458342 gnormp= 0.11758701 gnorm= 1.16355093
ecorri= -0.00285162 ecorrs= -0.09623591 ecorrp= -0.44600972 ecorr= -0.59416253
Reference coefficients greater than 0.0500000
=============================================
222222/00/2220 0.7111446
222222//002220 0.6196067
22222/200/2220 0.1897330
222222/0/02220 -0.1346441
222220/00/2222 -0.1010818
22222/2/002220 0.0868519
22222//0002222 -0.0805207
22222/000/2222 -0.0784917
222220//002222 -0.0757344
2222220/0/2220 -0.0670039
22222//\0/2220 -0.0585217
22222//0022220 0.0542005
22222/0/002222 -0.0514760
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 0.00138050 -0.00285162 0.58794594
Singles 0.04458342 -0.09623592 -0.20979661
Pairs 0.11758701 -0.44600972 -0.97231187
Total 1.16355093 -0.54509727 -0.59416253
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -153.59343138
Nuclear energy 96.06069849
Kinetic energy 154.27676989
One electron energy -395.44560868
Two electron energy 145.19731628
Virial quotient -0.99942197
Correlation energy -0.59416253
!RSPT2 STATE 1.1 Energy -154.187593915700
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.24405511
Dipole moment /Debye 0.00000000 0.00000000 -0.62028560
!RSPT expec <1.1|H|1.1> -154.115943010989
Correlation energy -0.60796893
!RSPT3 STATE 1.1 Energy -154.201400308939
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 943.40 500 700 610 900 950 970 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 11 31.05 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2141
MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 57.23 23.67 18.04 2.65 12.73 0.02
REAL TIME * 60.96 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: 2
Number of reference states: 1 Roots: 2
Reference symmetry: 1 Triplet
Number of electrons: 28
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 45 conf 55 CSFs
N elec internal: 5999 conf 20433 CSFs
N-1 el internal: 4946 conf 29026 CSFs
N-2 el internal: 2001 conf 17411 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: 6 ( 0 5 0 1 )
Number of external orbitals: 258 ( 92 47 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: 12
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -153.54274952
1 -153.59343138
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-04
Number of N-2 electron functions: 188
Number of N-1 electron functions: 29026
Number of internal configurations: 9015
Number of singly external configurations: 1362222
Number of doubly external configurations: 1563188
Total number of contracted configurations: 2934425
Total number of uncontracted configurations: 158244990
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.25D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 96.06069849
Core energy: -176.53215275
Zeroth-order valence energy: -14.72553513
Zeroth-order total energy: -95.19698939
First-order energy: -58.34576013
Diagonal Coupling coefficients finished. Storage: 2006317 words, CPU-Time: 0.03 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 436791 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 1.04498171 -0.01349451 -153.55624403 -0.01349451 -0.51948796 0.45D-01 0.11D+00 0.93
2 1 2 1.15525195 -0.57502355 -154.11777307 -0.56152904 -0.00097026 0.64D-04 0.10D-03 1.74
3 1 2 1.15798265 -0.57626886 -154.11901838 -0.00124531 -0.00025238 0.89D-06 0.25D-06 2.55
4 1 2 1.15808758 -0.57630277 -154.11905229 -0.00003391 -0.00001046 0.56D-08 0.67D-08 3.35
5 1 2 1.15809219 -0.57630418 -154.11905371 -0.00000141 -0.00000180 0.20D-09 0.60D-10 4.16
6 1 2 1.15809270 -0.57630433 -154.11905385 -0.00000015 -0.00000013 0.22D-11 0.30D-11 4.96
7 1 2 1.15809275 -0.57630435 -154.11905387 -0.00000002 -0.00000002 0.16D-12 0.36D-13 5.76
Energies without level shift correction:
7 1 2 1.15809275 -0.52887652 -154.07162604
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00438122 0.00206332
Space S -0.10258460 0.04587261
Space P -0.42191070 0.11015682
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 12.8%
S 13.7% 13.5%
P 0.2% 51.0% 3.3%
Initialization: 1.7%
Other: 3.6%
Total CPU: 5.8 seconds
=====================================
gnormi= 1.00206332 gnorms= 0.04587261 gnormp= 0.11015682 gnorm= 1.15809275
ecorri= -0.00438122 ecorrs= -0.10258460 ecorrp= -0.42191070 ecorr= -0.57630435
Reference coefficients greater than 0.0500000
=============================================
222222//002220 0.7480032
222222/00/2220 -0.6066698
22222/200/2220 -0.1085210
2222220/0/2220 -0.1015406
222220/00/2222 0.0795843
222220//002222 -0.0727809
222222/0/02220 0.0712516
22222//0002222 0.0682847
22222/000/2222 0.0637095
22222///0\2220 -0.0617201
22222200//2220 -0.0595892
222220//022220 -0.0591033
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 0.00206332 -0.00438122 0.56675610
Singles 0.04587261 -0.10258460 -0.22356807
Pairs 0.11015682 -0.42191069 -0.91949238
Total 1.15809275 -0.52887651 -0.57630435
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -153.54274952
Nuclear energy 96.06069849
Kinetic energy 153.85811810
One electron energy -393.07152367
Two electron energy 142.89177132
Virial quotient -1.00169595
Correlation energy -0.57630435
!RSPT2 STATE 2.1 Energy -154.119053866548
Properties without orbital relaxation:
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.31806580
Dipole moment /Debye 0.00000000 0.00000000 0.80838967
!RSPT expec <2.1|H|2.1> -154.056089775509
Correlation energy -0.59449563
!RSPT3 STATE 2.1 Energy -154.137245150134
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 943.40 500 700 610 900 950 970 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 11 31.05 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2141
MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 81.33 24.10 23.67 18.04 2.65 12.73 0.02
REAL TIME * 85.52 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: 3
Number of reference states: 1 Roots: 3
Reference symmetry: 1 Triplet
Number of electrons: 28
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 45 conf 55 CSFs
N elec internal: 5999 conf 20433 CSFs
N-1 el internal: 4946 conf 29026 CSFs
N-2 el internal: 2001 conf 17411 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: 6 ( 0 5 0 1 )
Number of external orbitals: 258 ( 92 47 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: 12
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -153.51570717
2 -153.54274952
1 -153.59343138
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.37D-03
Number of N-2 electron functions: 188
Number of N-1 electron functions: 29026
Number of internal configurations: 9015
Number of singly external configurations: 1362222
Number of doubly external configurations: 1563188
Total number of contracted configurations: 2934425
Total number of uncontracted configurations: 158244990
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.21D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 96.06069849
Core energy: -176.53215275
Zeroth-order valence energy: -15.56780312
Zeroth-order total energy: -96.03925738
First-order energy: -57.47644978
Diagonal Coupling coefficients finished. Storage: 2006317 words, CPU-Time: 0.03 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 436791 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 1.04526151 -0.01357845 -153.52928562 -0.01357845 -0.50859693 0.45D-01 0.10D+00 1.17
2 1 3 1.14960345 -0.56639630 -154.08210347 -0.55281785 -0.00118819 0.10D-03 0.14D-03 1.98
3 1 3 1.15434745 -0.56844473 -154.08415190 -0.00204843 -0.00023827 0.88D-06 0.50D-06 2.79
4 1 3 1.15459289 -0.56852152 -154.08422868 -0.00007679 -0.00001217 0.85D-08 0.64D-08 3.59
5 1 3 1.15460568 -0.56852539 -154.08423256 -0.00000387 -0.00000176 0.16D-09 0.74D-10 4.39
6 1 3 1.15460673 -0.56852570 -154.08423287 -0.00000031 -0.00000016 0.25D-11 0.19D-11 5.20
7 1 3 1.15460683 -0.56852573 -154.08423289 -0.00000003 -0.00000002 0.81D-13 0.33D-13 6.01
Energies without level shift correction:
7 1 3 1.15460683 -0.52214368 -154.03785085
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00477002 0.00221412
Space S -0.10512405 0.04605575
Space P -0.41224962 0.10633695
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 16.3%
S 13.3% 13.1%
P 0.2% 48.8% 2.8%
Initialization: 1.7%
Other: 3.8%
Total CPU: 6.0 seconds
=====================================
gnormi= 1.00221412 gnorms= 0.04605575 gnormp= 0.10633695 gnorm= 1.15460683
ecorri= -0.00477002 ecorrs= -0.10512405 ecorrp= -0.41224962 ecorr= -0.56852573
Reference coefficients greater than 0.0500000
=============================================
222222/0/02220 0.9625247
222222/00/2220 0.1609530
222220/0/02222 -0.1043309
22222200//2220 -0.0800367
22222/00/02222 -0.0704701
222220/0/22220 -0.0592245
22222/2/002220 -0.0581269
22222//0/\2220 -0.0519682
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 0.00221412 -0.00477001 0.55813824
Singles 0.04605575 -0.10512404 -0.22892444
Pairs 0.10633695 -0.41224961 -0.89773953
Total 1.15460683 -0.52214366 -0.56852573
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -153.51570717
Nuclear energy 96.06069849
Kinetic energy 153.69745001
One electron energy -391.97621353
Two electron energy 141.83128215
Virial quotient -1.00251652
Correlation energy -0.56852573
!RSPT2 STATE 3.1 Energy -154.084232894660
Properties without orbital relaxation:
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 -1.16032402
Dipole moment /Debye 0.00000000 0.00000000 -2.94905631
!RSPT expec <3.1|H|3.1> -154.026548343299
Correlation energy -0.58982071
!RSPT3 STATE 3.1 Energy -154.105527879812
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 943.40 500 700 610 900 950 970 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 11 31.05 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2141
MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 105.71 24.38 24.10 23.67 18.04 2.65 12.73 0.02
REAL TIME * 110.36 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: 6
Maximum number of spin couplings: 42
Reference space: 60 conf 65 CSFs
N elec internal: 6174 conf 13377 CSFs
N-1 el internal: 5306 conf 17542 CSFs
N-2 el internal: 2581 conf 10676 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: 6 ( 0 5 0 1 )
Number of external orbitals: 258 ( 92 47 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: 6
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -153.76253168
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.14D-05
Number of N-2 electron functions: 194
Number of N-1 electron functions: 17542
Number of internal configurations: 5945
Number of singly external configurations: 827434
Number of doubly external configurations: 1619278
Total number of contracted configurations: 2452657
Total number of uncontracted configurations: 97100145
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.27D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 96.06069849
Core energy: -176.53215275
Zeroth-order valence energy: -7.94589092
Zeroth-order total energy: -88.41734518
First-order energy: -65.34518650
Diagonal Coupling coefficients finished. Storage: 1740183 words, CPU-Time: 0.03 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 351691 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 1.04303788 -0.01291136 -153.77544304 -0.01291136 -0.55453710 0.43D-01 0.12D+00 0.38
2 1 1 1.16099414 -0.58950173 -154.35203341 -0.57659037 0.00344659 0.28D-03 0.34D-03 0.90
3 1 1 1.15406069 -0.58873806 -154.35126973 0.00076368 -0.00071398 0.47D-05 0.25D-05 1.41
4 1 1 1.15446444 -0.58887206 -154.35140373 -0.00013400 0.00005889 0.64D-07 0.45D-07 1.93
5 1 1 1.15443652 -0.58886387 -154.35139555 0.00000819 -0.00000840 0.13D-08 0.66D-09 2.43
6 1 1 1.15443964 -0.58886480 -154.35139648 -0.00000093 0.00000090 0.23D-10 0.14D-10 2.94
7 1 1 1.15443933 -0.58886471 -154.35139639 0.00000009 -0.00000013 0.50D-12 0.26D-12 3.44
Energies without level shift correction:
7 1 1 1.15443933 -0.54253291 -154.30506459
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00286982 0.00130153
Space S -0.09671284 0.03948600
Space P -0.44295025 0.11365180
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 6.4%
S 16.3% 8.4%
P 0.3% 54.9% 5.5%
Initialization: 2.6%
Other: 5.5%
Total CPU: 3.4 seconds
=====================================
gnormi= 1.00130153 gnorms= 0.03948600 gnormp= 0.11365180 gnorm= 1.15443933
ecorri= -0.00286982 ecorrs= -0.09671284 ecorrp= -0.44295025 ecorr= -0.58886471
Reference coefficients greater than 0.0500000
=============================================
22222220002220 0.9570441
22222200022220 -0.1384972
22222/\0002222 -0.1320274
222222/00\2220 -0.1156019
22222020002222 -0.1107783
22222/\0022220 0.0710945
22222200002222 -0.0666449
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
32 3.2 3.2 15.2 15.2 1 1 1 0.11238598
32 3.2 3.2 3.4 3.4 1 1 1 0.09564782
32 3.2 3.2 8.2 8.2 1 1 1 0.09297693
32 3.2 3.2 8.2 15.2 1 1 1 0.09142854
32 3.2 3.2 17.1 17.1 1 1 1 0.08894241
44 5.2 3.2 15.2 15.2 1 1 1 -0.08268820
32 3.2 3.2 11.2 11.2 1 1 1 0.08099558
32 3.2 3.2 29.1 29.1 1 1 1 0.07860046
32 3.2 3.2 20.2 20.2 1 1 1 0.07425927
44 5.2 3.2 3.4 3.4 1 1 1 -0.07021573
32 3.2 3.2 28.1 28.1 1 1 1 0.06958280
32 3.2 3.2 17.1 29.1 1 1 1 0.06931728
44 5.2 3.2 8.2 8.2 1 1 1 -0.06816839
32 3.2 3.2 3.4 6.4 1 1 1 0.06722821
44 5.2 3.2 8.2 15.2 1 1 1 -0.06717301
44 5.2 3.2 17.1 17.1 1 1 1 -0.06511968
32 3.2 3.2 20.1 20.1 1 1 1 0.06494318
32 3.2 3.2 31.1 31.1 1 1 1 0.06398736
32 3.2 3.2 3.4 7.4 1 1 1 -0.06359746
32 3.2 3.2 11.2 15.2 1 1 1 -0.06329951
44 5.2 3.2 11.2 11.2 1 1 1 -0.05931578
37 4.2 3.2 15.2 15.2 1 1 1 0.05900461
44 5.2 3.2 29.1 29.1 1 1 1 -0.05749776
32 3.2 3.2 12.4 12.4 1 1 1 0.05585499
32 3.2 3.2 17.1 24.1 1 1 1 0.05533603
32 3.2 3.2 27.1 27.1 1 1 1 0.05519100
44 5.2 3.2 20.2 20.2 1 1 1 -0.05430670
32 3.2 3.2 6.4 6.4 1 1 1 0.05398358
32 3.2 3.2 10.4 10.4 1 1 1 0.05261304
44 5.2 3.2 28.1 28.1 1 1 1 -0.05103408
44 5.2 3.2 17.1 29.1 1 1 1 -0.05093683
32 3.2 3.2 17.1 19.1 1 1 1 0.05044593
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 0.00130153 -0.00286982 0.58263493
Singles 0.03948600 -0.09671285 -0.20994406
Pairs 0.11365180 -0.44295026 -0.96155558
Total 1.15443933 -0.54253293 -0.58886471
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -153.76253168
Nuclear energy 96.06069849
Kinetic energy 154.09671963
One electron energy -396.21061643
Two electron energy 145.79852155
Virial quotient -1.00165271
Correlation energy -0.58886471
!RSPT2 STATE 1.1 Energy -154.351396386900
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.70399635
Dipole moment /Debye 0.00000000 0.00000000 -1.78926303
!RSPT expec <1.1|H|1.1> -154.292408322123
Correlation energy -0.61171047
!RSPT3 STATE 1.1 Energy -154.374242146702
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 943.40 500 700 610 900 950 970 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 11 31.05 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2141
MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 121.78 16.07 24.38 24.10 23.67 18.04 2.65 12.73 0.02
REAL TIME * 126.80 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 Triplet
Number of electrons: 28
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 45 conf 55 CSFs
N elec internal: 5999 conf 20433 CSFs
N-1 el internal: 4946 conf 29026 CSFs
N-2 el internal: 2001 conf 17411 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: 6 ( 0 5 0 1 )
Number of external orbitals: 258 ( 92 47 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: 12
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -153.59343138
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.61D-05
Number of N-2 electron functions: 188
Number of N-1 electron functions: 29026
Number of internal configurations: 9015
Number of singly external configurations: 1362222
Number of doubly external configurations: 1563188
Total number of contracted configurations: 2934425
Total number of uncontracted configurations: 158244990
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.32D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 96.06069849
Core energy: -176.53215275
Zeroth-order valence energy: -8.15484906
Zeroth-order total energy: -88.62630332
First-order energy: -64.96712806
Diagonal Coupling coefficients finished. Storage: 2006317 words, CPU-Time: 0.03 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 436791 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 1.03880048 -0.01164015 -153.60507153 -0.01164015 -0.54176323 0.39D-01 0.12D+00 0.53
2 1 1 1.15804958 -0.58139771 -154.17482910 -0.56975757 0.00125545 0.17D-03 0.23D-03 1.33
3 1 1 1.15295850 -0.58075001 -154.17418139 0.00064771 -0.00043528 0.20D-05 0.13D-05 2.15
4 1 1 1.15325751 -0.58084614 -154.17427752 -0.00009613 0.00002095 0.18D-07 0.20D-07 2.96
5 1 1 1.15324388 -0.58084213 -154.17427351 0.00000401 -0.00000388 0.36D-09 0.19D-09 3.76
6 1 1 1.15324565 -0.58084265 -154.17427403 -0.00000052 0.00000027 0.40D-11 0.48D-11 4.57
7 1 1 1.15324557 -0.58084263 -154.17427401 0.00000003 -0.00000004 0.14D-12 0.53D-13 5.37
Energies without level shift correction:
7 1 1 1.15324557 -0.53486896 -154.12830034
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00273625 0.00126442
Space S -0.09010985 0.03738780
Space P -0.44202286 0.11459334
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 6.1%
S 14.7% 14.5%
P 0.2% 54.7% 3.4%
Initialization: 2.0%
Other: 4.3%
Total CPU: 5.4 seconds
=====================================
gnormi= 1.00126442 gnorms= 0.03738780 gnormp= 0.11459334 gnorm= 1.15324557
ecorri= -0.00273625 ecorrs= -0.09010985 ecorrp= -0.44202286 ecorr= -0.58084263
Reference coefficients greater than 0.0500000
=============================================
222222/00/2220 0.7111446
222222//002220 0.6196067
22222/200/2220 0.1897330
222222/0/02220 -0.1346441
222220/00/2222 -0.1010818
22222/2/002220 0.0868519
22222//0002222 -0.0805207
22222/000/2222 -0.0784917
222220//002222 -0.0757344
2222220/0/2220 -0.0670039
22222//\0/2220 -0.0585217
22222//0022220 0.0542005
22222/0/002222 -0.0514760
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 0.00126442 -0.00273625 0.57489976
Singles 0.03738780 -0.09010985 -0.19571014
Pairs 0.11459334 -0.44202286 -0.96003224
Total 1.15324557 -0.53486896 -0.58084263
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -153.59343138
Nuclear energy 96.06069849
Kinetic energy 154.29899026
One electron energy -395.52849287
Two electron energy 145.29352038
Virial quotient -0.99919172
Correlation energy -0.58084263
!RSPT2 STATE 1.1 Energy -154.174274007549
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.23831329
Dipole moment /Debye 0.00000000 0.00000000 -0.60569229
!RSPT expec <1.1|H|1.1> -154.118389174908
Correlation energy -0.60540526
!RSPT3 STATE 1.1 Energy -154.198836638029
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 943.40 500 700 610 900 950 970 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 11 31.05 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2141
MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 145.52 23.73 16.07 24.38 24.10 23.67 18.04 2.65 12.73 0.02
REAL TIME * 151.00 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: 2
Number of reference states: 1 Roots: 2
Reference symmetry: 1 Triplet
Number of electrons: 28
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 45 conf 55 CSFs
N elec internal: 5999 conf 20433 CSFs
N-1 el internal: 4946 conf 29026 CSFs
N-2 el internal: 2001 conf 17411 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: 6 ( 0 5 0 1 )
Number of external orbitals: 258 ( 92 47 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: 12
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -153.54274952
1 -153.59343138
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-04
Number of N-2 electron functions: 188
Number of N-1 electron functions: 29026
Number of internal configurations: 9015
Number of singly external configurations: 1362222
Number of doubly external configurations: 1563188
Total number of contracted configurations: 2934425
Total number of uncontracted configurations: 158244990
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.25D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 96.06069849
Core energy: -176.53215275
Zeroth-order valence energy: -10.06977395
Zeroth-order total energy: -90.54122821
First-order energy: -63.00152131
Diagonal Coupling coefficients finished. Storage: 2006317 words, CPU-Time: 0.03 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 436791 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 1.03910005 -0.01173002 -153.55447954 -0.01173002 -0.51154121 0.39D-01 0.11D+00 0.93
2 1 2 1.14688422 -0.56431086 -154.10706038 -0.55258084 -0.00088215 0.48D-04 0.89D-04 1.74
3 1 2 1.14952449 -0.56549150 -154.10824102 -0.00118064 -0.00022594 0.62D-06 0.20D-06 2.55
4 1 2 1.14961740 -0.56552137 -154.10827089 -0.00002987 -0.00000922 0.34D-08 0.38D-08 3.36
5 1 2 1.14962085 -0.56552242 -154.10827195 -0.00000106 -0.00000148 0.64D-10 0.29D-10 4.16
6 1 2 1.14962119 -0.56552252 -154.10827204 -0.00000009 -0.00000010 0.65D-12 0.57D-12 4.96
Energies without level shift correction:
6 1 2 1.14962119 -0.52063616 -154.06338568
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00418970 0.00187705
Space S -0.09723764 0.03983990
Space P -0.41920882 0.10790424
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 14.9%
S 14.1% 13.1%
P 0.4% 49.0% 3.4%
Initialization: 2.0%
Other: 3.0%
Total CPU: 5.0 seconds
=====================================
gnormi= 1.00187705 gnorms= 0.03983990 gnormp= 0.10790424 gnorm= 1.14962119
ecorri= -0.00418970 ecorrs= -0.09723764 ecorrp= -0.41920882 ecorr= -0.56552252
Reference coefficients greater than 0.0500000
=============================================
222222//002220 0.7480032
222222/00/2220 -0.6066698
22222/200/2220 -0.1085210
2222220/0/2220 -0.1015406
222220/00/2222 0.0795843
222220//002222 -0.0727809
222222/0/02220 0.0712516
22222//0002222 0.0682847
22222/000/2222 0.0637095
22222///0\2220 -0.0617201
22222200//2220 -0.0595892
222220//022220 -0.0591033
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 0.00187705 -0.00418970 0.55642066
Singles 0.03983990 -0.09723763 -0.21124185
Pairs 0.10790424 -0.41920880 -0.91070133
Total 1.14962119 -0.52063613 -0.56552252
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -153.54274952
Nuclear energy 96.06069849
Kinetic energy 153.83080590
One electron energy -393.03432228
Two electron energy 142.86535175
Virial quotient -1.00180371
Correlation energy -0.56552252
!RSPT2 STATE 2.1 Energy -154.108272040887
Properties without orbital relaxation:
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.32615688
Dipole moment /Debye 0.00000000 0.00000000 0.82895380
!RSPT expec <2.1|H|2.1> -154.057787943110
Correlation energy -0.59209909
!RSPT3 STATE 2.1 Energy -154.134848608652
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 943.40 500 700 610 900 950 970 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 11 31.05 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2141
MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 168.86 23.34 23.73 16.07 24.38 24.10 23.67 18.04 2.65 12.73 0.02
REAL TIME * 174.79 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: 3
Number of reference states: 1 Roots: 3
Reference symmetry: 1 Triplet
Number of electrons: 28
Maximum number of shells: 5
Maximum number of spin couplings: 90
Reference space: 45 conf 55 CSFs
N elec internal: 5999 conf 20433 CSFs
N-1 el internal: 4946 conf 29026 CSFs
N-2 el internal: 2001 conf 17411 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: 6 ( 0 5 0 1 )
Number of external orbitals: 258 ( 92 47 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: 12
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -153.51570717
2 -153.54274952
1 -153.59343138
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.37D-03
Number of N-2 electron functions: 188
Number of N-1 electron functions: 29026
Number of internal configurations: 9015
Number of singly external configurations: 1362222
Number of doubly external configurations: 1563188
Total number of contracted configurations: 2934425
Total number of uncontracted configurations: 158244990
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.21D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 96.06069849
Core energy: -176.53215275
Zeroth-order valence energy: -10.85531900
Zeroth-order total energy: -91.32677327
First-order energy: -62.18893390
Diagonal Coupling coefficients finished. Storage: 2006317 words, CPU-Time: 0.03 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 436791 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 1.04032292 -0.01209688 -153.52780404 -0.01209688 -0.50233999 0.40D-01 0.10D+00 1.16
2 1 3 1.14310523 -0.55806751 -154.07377468 -0.54597064 -0.00113932 0.75D-04 0.13D-03 1.97
3 1 3 1.14779182 -0.56006152 -154.07576869 -0.00199401 -0.00021631 0.63D-06 0.43D-06 2.78
4 1 3 1.14802147 -0.56013312 -154.07584029 -0.00007160 -0.00001103 0.50D-08 0.45D-08 3.58
5 1 3 1.14803278 -0.56013655 -154.07584371 -0.00000342 -0.00000151 0.74D-10 0.46D-10 4.39
6 1 3 1.14803362 -0.56013679 -154.07584396 -0.00000025 -0.00000013 0.10D-11 0.73D-12 5.20
7 1 3 1.14803369 -0.56013681 -154.07584398 -0.00000002 -0.00000002 0.18D-13 0.11D-13 6.00
Energies without level shift correction:
7 1 3 1.14803369 -0.51572671 -154.03143387
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00464065 0.00208556
Space S -0.10070578 0.04108850
Space P -0.41038029 0.10485963
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 16.3%
S 13.3% 12.7%
P 0.2% 49.2% 3.0%
Initialization: 1.7%
Other: 3.7%
Total CPU: 6.0 seconds
=====================================
gnormi= 1.00208556 gnorms= 0.04108850 gnormp= 0.10485963 gnorm= 1.14803369
ecorri= -0.00464065 ecorrs= -0.10070578 ecorrp= -0.41038029 ecorr= -0.56013681
Reference coefficients greater than 0.0500000
=============================================
222222/0/02220 0.9625247
222222/00/2220 0.1609530
222220/0/02222 -0.1043309
22222200//2220 -0.0800367
22222/00/02222 -0.0704701
222220/0/22220 -0.0592245
22222/2/002220 -0.0581269
22222//0/\2220 -0.0519682
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 0.00208556 -0.00464065 0.55005628
Singles 0.04108850 -0.10070577 -0.21875544
Pairs 0.10485963 -0.41038027 -0.89143765
Total 1.14803369 -0.51572669 -0.56013681
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -153.51570717
Nuclear energy 96.06069849
Kinetic energy 153.65629039
One electron energy -391.90487702
Two electron energy 141.76833456
Virial quotient -1.00273047
Correlation energy -0.56013681
!RSPT2 STATE 3.1 Energy -154.075843979149
Properties without orbital relaxation:
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 -1.15657736
Dipole moment /Debye 0.00000000 0.00000000 -2.93953389
!RSPT expec <3.1|H|3.1> -154.027655460551
Correlation energy -0.58773389
!RSPT3 STATE 3.1 Energy -154.103441056275
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 943.40 500 700 610 900 950 970 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 11 31.05 500 610 700 1000 520 2100 2140 2142 2143 2144
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
2141
MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT
CPU TIMES * 193.26 24.40 23.34 23.73 16.07 24.38 24.10 23.67 18.04 2.65 12.73
REAL TIME * 199.65 SEC
DISK USED * 3.11 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -154.103441056275
RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
-154.10344106 -154.13484861 -154.19883664 -154.37424215 -154.10552788 -154.13724515 -154.20140031 -154.37475871
**********************************************************************************************************************************
Molpro calculation terminated
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