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CASPT3/Data/archive/c4h2_cas8pt3_avtz_S0min_3sigma.out

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data Martial
2022-03-16 12:56:46 +01:00
Working directory : /state/partition1/1198142/molpro.ktOWOQsT1t/
Global scratch directory : /state/partition1/1198142/molpro.ktOWOQsT1t/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition1/1198142/molpro.ktOWOQsT1t/
id : irsamc
Nodes nprocs
compute-1-4.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
***,C4H2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and triplet Sigma(+)(u) sta
memory,2000,m
file,2,c4h2_cas8_avtz_stv2.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
C 0.00000000 0.00000000 1.29447700
C 0.00000000 0.00000000 -1.29447700
C 0.00000000 0.00000000 3.58448429
C 0.00000000 0.00000000 -3.58448429
H 0.00000000 0.00000000 5.58943003
H 0.00000000 0.00000000 -5.58943003}
BASIS=AVTZ
INT
{MULTI
occ,5,2,2,0,4,2,2,0
closed,5,0,0,0,4,0,0,0
pspace,1.0
wf,26,1,0
wf,26,5,2
expec2,lzz
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,26,1,0}
{RS3,shift=0.3
wf,26,5,2}
{RS3,shift=0.3,ipea=0.25
wf,26,1,0}
{RS3,shift=0.3,ipea=0.25
wf,26,5,2}
Commands initialized (810), CPU time= 0.01 sec, 661 directives.
Default parameters read. Elapsed time= 0.13 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2021.2 linked Jun 2 2021 16:00:59
**********************************************************************************************************************************
LABEL * C4H2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and triplet Sigma
64 bit serial version DATE: 07-Feb-22 TIME: 10:01:39
**********************************************************************************************************************************
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 c4h2_cas8_avtz_stv2.wfu assigned. Implementation=df Size= 19.42 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 = 26.00000000
_PROGRAM = MULTI
_DMX(2) = 0.00000000
_DMY(2) = 0.00000000
_DMZ(2) = 0.00000000
_DMX_SCF = 0.00000000
_DMY_SCF = 0.00000000
_DMZ_SCF = 0.00000000
_HOMO = 1.60000000
_EHOMO = -0.37015986
_LUMO = 5.50000000
_ELUMO = 0.03481096
_ENERGY(1:2) = -152.68344989 -152.45824444
_ENERGY_METHOD = MULTI
_ENERGY_BASIS = aug-cc-pVTZ
_ENUC = 77.04494370
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2141.20000000
_STATUS = 1.00000000
_VERSION = 0.20190010D+07
_DATE = 06-Aug-19
_LASTORB = MCSCF
_MACHINE = 64 bit serial version
_OUTPUT = /home/boggio/DIACETYLENE/molpro.xml
_PGROUP = D2h
_TIME = 14:29:44
_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) = -0.00000000 -0.00000000
_DMX_NUC(1:2) = 0.00000000 0.00000000
_DMY_NUC(1:2) = 0.00000000 0.00000000
_DMZ_NUC(1:2) = 0.00000000 0.00000000
_TRDMX = -0.00000000
_TRDMY = -0.00000000
_TRDMZ = -0.00000000
_LZLZ(1:2) = 0.00000001 0.00000130
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 9 19.42 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.19 0.02
REAL TIME * 0.41 SEC
DISK USED * 30.90 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 D2h
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 0.000000000 0.000000000 1.294477000
2 C 6.00 0.000000000 0.000000000 -1.294477000
3 C 6.00 0.000000000 0.000000000 3.584484290
4 C 6.00 0.000000000 0.000000000 -3.584484290
5 H 1.00 0.000000000 0.000000000 5.589430030
6 H 1.00 0.000000000 0.000000000 -5.589430030
Bond lengths in Bohr (Angstrom)
1-2 2.588954000 1-3 2.290007290 2-4 2.290007290 3-5 2.004945740 4-6 2.004945740
( 1.370015457) ( 1.211819671) ( 1.211819671) ( 1.060971595) ( 1.060971595)
Bond angles
1-2-4 179.99999829 1-3-5 180.00000000 2-1-3 179.99999829 2-4-6 180.00000000
NUCLEAR CHARGE: 26
NUMBER OF PRIMITIVE AOS: 322
NUMBER OF SYMMETRY AOS: 282
NUMBER OF CONTRACTIONS: 230 ( 49Ag + 27B3u + 27B2u + 12B1g + 49B1u + 27B2g + 27B3g + 12Au )
NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au )
NUMBER OF OUTER CORE ORBITALS: 4 ( 2Ag + 0B3u + 0B2u + 0B1g + 2B1u + 0B2g + 0B3g + 0Au )
NUMBER OF VALENCE ORBITALS: 18 ( 5Ag + 2B3u + 2B2u + 0B1g + 5B1u + 2B2g + 2B3g + 0Au )
NUCLEAR REPULSION ENERGY 77.04494370
EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1
1 1 1 1 1 1 2 1 2
EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1
EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1
EXTRA SYMMETRY OF AOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1
1 1 1 1 1 1 2 1 2
EXTRA SYMMETRY OF AOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1
EXTRA SYMMETRY OF AOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1
Eigenvalues of metric
1 0.636E-05 0.160E-04 0.725E-04 0.415E-03 0.611E-03 0.788E-03 0.903E-03 0.134E-02
2 0.255E-03 0.290E-02 0.612E-02 0.683E-02 0.123E-01 0.236E-01 0.522E-01 0.649E-01
3 0.255E-03 0.290E-02 0.612E-02 0.683E-02 0.123E-01 0.236E-01 0.522E-01 0.649E-01
4 0.170E-01 0.989E-01 0.131E+00 0.383E+00 0.470E+00 0.555E+00 0.763E+00 0.870E+00
5 0.929E-06 0.332E-05 0.220E-04 0.304E-04 0.793E-04 0.202E-03 0.608E-03 0.719E-03
6 0.229E-03 0.359E-03 0.790E-03 0.307E-02 0.415E-02 0.101E-01 0.140E-01 0.312E-01
7 0.229E-03 0.359E-03 0.790E-03 0.307E-02 0.415E-02 0.101E-01 0.140E-01 0.312E-01
8 0.454E-02 0.180E-01 0.516E-01 0.168E+00 0.297E+00 0.352E+00 0.678E+00 0.755E+00
Contracted 2-electron integrals neglected if value below 1.0D-14
AO integral compression algorithm 1 Integral accuracy 1.0D-14
406.323 MB (compressed) written to integral file ( 82.9%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 45905024. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15999545 RECORD LENGTH: 524288
Memory used in sort: 16.56 MW
SORT1 READ 61293224. AND WROTE 38155832. INTEGRALS IN 110 RECORDS. CPU TIME: 2.69 SEC, REAL TIME: 3.44 SEC
SORT2 READ 38155832. AND WROTE 45905024. INTEGRALS IN 1550 RECORDS. CPU TIME: 2.11 SEC, REAL TIME: 2.50 SEC
FILE SIZES: FILE 1: 437.7 MBYTE, FILE 4: 461.4 MBYTE, TOTAL: 899.1 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 325.40 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
2 9 19.42 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 13.93 13.73 0.02
REAL TIME * 16.45 SEC
DISK USED * 876.90 MB
**********************************************************************************************************************************
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: 9 ( 5 0 0 0 4 0 0 0 )
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 )
State symmetry 1
Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 468 (1252 determinants, 4900 intermediate states)
State symmetry 2
Number of active electrons: 8 Spin symmetry=Triplet Space symmetry=5
Number of states: 1
Number of CSFs: 592 (784 determinants, 3136 intermediate states)
Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 1 2 2 1 1
1 2 2 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 2
1 1 2 1 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1
EXTRA SYMMETRY OF MOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1
Wavefunction dump at record 2141.2
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: 600 ( 0 closed/active, 400 closed/virtual, 0 active/active, 200 active/virtual )
Total number of variables: 2636
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 6 36 0 -152.60120413 -152.60176272 -0.00055859 0.01742533 0.00017378 0.00008409 0.46E-01 0.76
2 13 43 0 -152.60176236 -152.60176236 -0.00000000 0.00008516 0.00000001 0.00000002 0.72E-04 1.76
3 4 4 0 -152.60176236 -152.60176236 0.00000000 0.00000001 0.00000000 0.00000001 0.16E-07 2.40
CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.59E-08)
Final energy: -152.60176236
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 1 1 s 0.99388
2.1 2.00000 0.00000 3 1 s 0.99301
3.1 2.00000 0.00000 1 2 s 0.83114 1 4 s -0.65640 1 5 s -0.31545 3 2 s 0.54575
3 4 s 0.42614 3 1 pz -0.25100
4.1 2.00000 0.00000 1 2 s -0.41565 1 4 s -0.47256 1 1 pz 0.67253 1 3 pz -0.34946
3 2 s 0.60410 3 4 s 0.37508 5 1 s 0.39279
5.1 2.00000 0.00000 1 1 pz -0.60324 3 1 pz 0.69718 5 1 s 0.67528 5 3 s -0.34010
1.2 1.00000 0.00000 1 1 px 0.71092 3 1 px 0.50767
2.2 1.00000 0.00000 1 1 px -0.61061 3 1 px 0.86293
1.3 1.00000 0.00000 1 1 py 0.71093 3 1 py 0.50765
2.3 1.00000 0.00000 1 1 py -0.61059 3 1 py 0.86294
1.5 2.00000 0.00000 1 1 s 0.99156
2.5 2.00000 0.00000 3 1 s -0.99258
3.5 2.00000 0.00000 1 2 s 0.57090 1 5 s -0.25360 1 1 pz 0.41008 3 2 s 0.75354
3 4 s -0.37806 3 1 pz -0.28544
4.5 2.00000 0.00000 1 2 s -0.33736 1 3 pz -0.74116 3 2 s 0.31574 3 4 s 1.08067
3 5 s 0.30364 3 1 pz 0.65669 3 3 pz -0.35567 5 1 s 0.75940
5 3 s -0.33015
1.6 1.00000 0.00000 1 1 px 0.54966 3 1 px 0.73073
2.6 1.00000 0.00000 1 1 px -1.15555 1 3 px -0.31317 3 1 px 0.81250
1.7 1.00000 0.00000 1 1 py 0.54967 3 1 py 0.73072
2.7 1.00000 0.00000 1 1 py -1.15555 1 3 py -0.31317 3 1 py 0.81251
CI Coefficients of symmetry 1
=============================
20 20 20 20 0.93243970
20 22 20 00 -0.11621514
22 20 00 20 -0.11621505
2b 2a a0 b0 -0.07484155
2a 2b b0 a0 -0.07484155
20 ab 20 ba 0.06765274
20 ba 20 ab 0.06765274
ba 20 ab 20 0.06765267
ab 20 ba 20 0.06765267
02 20 20 20 -0.06340091
20 02 20 20 -0.06340030
Energy: -152.68520897
CI Coefficients of symmetry 5
=============================
20 2a 20 a0 0.64417808
2a 20 a0 20 0.64417755
a0 20 2a 20 -0.17319129
20 a0 20 2a -0.17319116
22 2a 00 a0 -0.10228923
2a 22 a0 00 -0.10228917
ba 2a ab a0 0.05862256
2a ba a0 ab 0.05862244
a2 20 0a 20 0.05622797
20 a2 20 0a 0.05622797
a2 20 a0 20 0.05293527
20 a2 20 a0 0.05292475
ab 2a ba a0 0.05251089
2a ab a0 ba 0.05251078
Energy: -152.51831576
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -152.685208968164
Nuclear energy 77.04494370
Kinetic energy 152.53458823
One electron energy -357.09654158
Two electron energy 127.36638892
Virial ratio 2.00098745
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
Results for state 1.5
=====================
!MCSCF STATE 1.5 Energy -152.518315759626
Nuclear energy 77.04494370
Kinetic energy 152.85803672
One electron energy -356.92184937
Two electron energy 127.35858991
Virial ratio 1.99777754
!MCSCF STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
State-averaged charge density matrix saved on record 2141.2 (density set 1)
No non-zero expectation values
Expectation values for two-electron operators:
!MCSCF expec <1.1|LZLZ|1.1> -0.000000000000
!MCSCF expec <1.5|LZLZ|1.5> 0.000000000000
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -11.24584 1 1 s 0.99284
2.1 2.00000 -11.23222 3 1 s 0.99198
3.1 2.00000 -1.07900 1 2 s 0.83100 1 4 s -0.65640 1 5 s -0.31537 3 2 s 0.54599
3 4 s 0.42632 3 1 pz -0.25036
4.1 2.00000 -0.83469 1 2 s -0.41608 1 4 s -0.47183 1 1 pz 0.66951 1 3 pz -0.34879
3 2 s 0.60455 3 4 s 0.37549 5 1 s 0.39611
5.1 2.00000 -0.69099 1 1 pz -0.60663 3 1 pz 0.69722 5 1 s 0.67322 5 3 s -0.33963
1.2 1.93204 -0.46842 1 1 px 0.71182 3 1 px 0.50639
2.2 0.30944 0.10553 1 1 px -0.60956 3 1 px 0.86368
1.3 1.93204 -0.46842 1 1 py 0.71182 3 1 py 0.50639
2.3 0.30944 0.10553 1 1 py -0.60956 3 1 py 0.86368
1.5 2.00000 -11.24458 1 1 s 0.99016
2.5 2.00000 -11.23220 3 1 s -0.99118
3.5 2.00000 -1.01131 1 2 s 0.57031 1 5 s -0.25399 1 1 pz 0.40968 3 2 s 0.75408
3 4 s -0.37618 3 1 pz -0.28429
4.5 2.00000 -0.72013 1 2 s -0.33835 1 3 pz -0.74106 3 2 s 0.31443 3 4 s 1.08133
3 5 s 0.30402 3 1 pz 0.65719 3 3 pz -0.35578 5 1 s 0.75904
5 3 s -0.33027
1.6 1.69782 -0.32361 1 1 px 0.55246 3 1 px 0.72876
2.6 0.06069 0.42050 1 1 px -1.15422 1 3 px -0.31302 3 1 px 0.81427
1.7 1.69782 -0.32361 1 1 py 0.55246 3 1 py 0.72876
2.7 0.06069 0.42050 1 1 py -1.15422 1 3 py -0.31302 3 1 py 0.81427
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
Reoptimze the CI vectors with pseudo canonical orbitals
CI Coefficients of symmetry 1
=============================
20 20 20 20 0.93249076
20 22 20 00 -0.11621434
22 20 00 20 -0.11621434
2b 2a a0 b0 -0.07484235
2a 2b b0 a0 -0.07484235
20 ab 20 ba 0.06763942
20 ba 20 ab 0.06763942
ba 20 ab 20 0.06763942
ab 20 ba 20 0.06763942
02 20 20 20 -0.06339043
20 02 20 20 -0.06339043
Energy: -152.68520897
CI Coefficients of symmetry 5
=============================
20 2a 20 a0 0.64412879
2a 20 a0 20 0.64412873
20 a0 20 2a -0.17321678
a0 20 2a 20 -0.17321677
22 2a 00 a0 -0.10227885
2a 22 a0 00 -0.10227884
ba 2a ab a0 0.05858965
2a ba a0 ab 0.05858965
20 a2 20 0a 0.05628834
a2 20 0a 20 0.05628834
ab 2a ba a0 0.05249965
2a ab a0 ba 0.05249964
20 a2 20 a0 0.05164504
a2 20 a0 20 0.05164504
Energy: -152.51831576
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 338.15 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
1700(1)
OPER
2 9 19.42 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 16.77 2.84 13.73 0.02
REAL TIME * 19.66 SEC
DISK USED * 876.90 MB
**********************************************************************************************************************************
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: 26
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 291 conf 468 CSFs
N elec internal: 17947 conf 46284 CSFs
N-1 el internal: 21311 conf 93252 CSFs
N-2 el internal: 10069 conf 65908 CSFs
Number of electrons in valence space: 18
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 0.35 sec, npass= 1 Memory used: 0.74 MW
Number of p-space configurations: 6
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -152.68520897
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.96D-02
Number of N-2 electron functions: 169
Number of N-1 electron functions: 93252
Number of internal configurations: 8748
Number of singly external configurations: 2399800
Number of doubly external configurations: 493893
Total number of contracted configurations: 2902441
Total number of uncontracted configurations: 206819184
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.11D-01 FXMAX= 0.69D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 77.04494370
Core energy: -169.55832867
Zeroth-order valence energy: -11.81365164
Zeroth-order total energy: -104.32703662
First-order energy: -48.35817235
Diagonal Coupling coefficients finished. Storage: 3891773 words, CPU-Time: 0.21 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 708878 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 1.04347351 -0.01304205 -152.69825102 -0.01304205 -0.43105412 0.43D-01 0.77D-01 1.73
2 1 1 1.12154439 -0.46945994 -153.15466890 -0.45641788 0.00066245 0.87D-04 0.14D-03 3.06
3 1 1 1.12129889 -0.47000748 -153.15521645 -0.00054755 -0.00043373 0.11D-05 0.43D-06 4.39
4 1 1 1.12139952 -0.47004112 -153.15525009 -0.00003364 0.00000422 0.60D-08 0.60D-08 5.72
5 1 1 1.12139982 -0.47004125 -153.15525022 -0.00000013 -0.00000230 0.75D-10 0.63D-10 7.04
6 1 1 1.12140059 -0.47004147 -153.15525044 -0.00000022 0.00000002 0.13D-11 0.60D-12 8.35
Energies without level shift correction:
6 1 1 1.12140059 -0.43362129 -153.11883026
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00434507 0.00189613
Space S -0.11808049 0.04306929
Space P -0.31119574 0.07643516
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 8.4%
S 21.9% 16.8%
P 0.5% 37.0% 0.7%
Initialization: 9.6%
Other: 5.1%
Total CPU: 8.4 seconds
=====================================
gnormi= 1.00189613 gnorms= 0.04306929 gnormp= 0.07643516 gnorm= 1.12140059
ecorri= -0.00434507 ecorrs= -0.11808049 ecorrp= -0.31119574 ecorr= -0.47004147
Reference coefficients greater than 0.0500000
=============================================
2222020222020 0.9324908
2222220220020 -0.1162137
2222022222000 -0.1162137
2222/2\22/0\0 0.1012394
222/\2022/\20 -0.0880882
22220/\2220/\ -0.0880882
2222/2/22\0\0 0.0839100
22220//2220\\ -0.0817368
222//2022\\20 -0.0817367
22220/\22/\20 -0.0759371
222/\202220/\ -0.0759371
222/\/\222020 -0.0715662
2220220222020 -0.0633908
2222002222020 -0.0633908
222202022/\/\ -0.0538451
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 0.00189613 -0.00434507 0.46062141
Singles 0.04306929 -0.11808047 -0.25599630
Pairs 0.07643516 -0.31119572 -0.67466658
Total 1.12140059 -0.43362127 -0.47004147
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -152.68520897
Nuclear energy 77.04494370
Kinetic energy 152.85131768
One electron energy -356.86088002
Two electron energy 126.66068589
Virial quotient -1.00198842
Correlation energy -0.47004147
!RSPT2 STATE 1.1 Energy -153.155250438880
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <1.1|H|1.1> -153.124040848168
Correlation energy -0.49210632
!RSPT3 STATE 1.1 Energy -153.177315289146
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 338.15 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
1700(1)
OPER
2 9 19.42 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 63.96 47.19 2.84 13.73 0.02
REAL TIME * 68.30 SEC
DISK USED * 876.90 MB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 5 Triplet
Number of electrons: 26
Maximum number of shells: 6
Maximum number of spin couplings: 297
Reference space: 272 conf 592 CSFs
N elec internal: 17597 conf 74592 CSFs
N-1 el internal: 20941 conf 168066 CSFs
N-2 el internal: 9664 conf 124460 CSFs
Number of electrons in valence space: 18
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 18
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -152.51831576
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.93D-02
Number of N-2 electron functions: 169
Number of N-1 electron functions: 168066
Number of internal configurations: 13992
Number of singly external configurations: 4319894
Number of doubly external configurations: 493893
Total number of contracted configurations: 4827779
Total number of uncontracted configurations: 390312710
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.11D-01 FXMAX= 0.69D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 77.04494370
Core energy: -169.55832867
Zeroth-order valence energy: -11.16653265
Zeroth-order total energy: -103.67991763
First-order energy: -48.83839813
Diagonal Coupling coefficients finished. Storage: 5355698 words, CPU-Time: 0.29 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 1899276 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 1.06732928 -0.02019878 -152.53851454 -0.02019878 -0.45600841 0.67D-01 0.79D-01 2.18
2 1 1 1.14642368 -0.50127333 -153.01958909 -0.48107455 0.00062369 0.14D-03 0.18D-03 4.67
3 1 1 1.14641042 -0.50198967 -153.02030543 -0.00071634 -0.00050285 0.32D-05 0.88D-06 7.15
4 1 1 1.14653781 -0.50203313 -153.02034889 -0.00004346 0.00000747 0.30D-07 0.21D-07 9.64
5 1 1 1.14654179 -0.50203439 -153.02035015 -0.00000126 -0.00000356 0.11D-08 0.29D-09 12.10
6 1 1 1.14654299 -0.50203475 -153.02035051 -0.00000035 0.00000011 0.17D-10 0.95D-11 14.58
7 1 1 1.14654307 -0.50203477 -153.02035053 -0.00000002 -0.00000004 0.71D-12 0.18D-12 17.05
Energies without level shift correction:
7 1 1 1.14654307 -0.45807185 -152.97638761
Energy contributions for state 1.5:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00367106 0.00166726
Space S -0.14209835 0.06672050
Space P -0.31230244 0.07815530
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 7.7%
S 19.3% 35.0%
P 0.3% 30.0% 0.5%
Initialization: 2.9%
Other: 4.3%
Total CPU: 17.0 seconds
=====================================
gnormi= 1.00166726 gnorms= 0.06672050 gnormp= 0.07815530 gnorm= 1.14654307
ecorri= -0.00367106 ecorrs= -0.14209835 ecorrp= -0.31230244 ecorr= -0.50203477
Reference coefficients greater than 0.0500000
=============================================
2222/2022/020 0.6441322
222202/2220/0 0.6441254
222/020222/20 -0.1732176
22220/022202/ -0.1732160
2222/2222/000 -0.1022794
222222/2200/0 -0.1022782
222/\2/22/\/0 -0.0675152
222/220220/20 0.0562888
22220/222200/ 0.0562879
222//2/22\\/0 -0.0558096
222/22022/020 0.0516455
22220/22220/0 0.0516447
RESULTS FOR STATE 1.5
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00166726 -0.00367106 0.49398800
Singles 0.06672050 -0.14209835 -0.31147216
Pairs 0.07815530 -0.31230244 -0.68455062
Total 1.14654307 -0.45807185 -0.50203477
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -152.51831576
Nuclear energy 77.04494370
Kinetic energy 153.10066981
One electron energy -356.56259184
Two electron energy 126.49729761
Virial quotient -0.99947538
Correlation energy -0.50203477
!RSPT2 STATE 1.5 Energy -153.020350532886
Properties without orbital relaxation:
!RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <1.5|H|1.5> -152.962044566536
Correlation energy -0.50875420
!RSPT3 STATE 1.5 Energy -153.027069959213
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 338.15 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
1700(1)
OPER
2 9 19.42 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 167.82 103.86 47.19 2.84 13.73 0.02
REAL TIME * 174.68 SEC
DISK USED * 876.90 MB
**********************************************************************************************************************************
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: 26
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 291 conf 468 CSFs
N elec internal: 17947 conf 46284 CSFs
N-1 el internal: 21311 conf 93252 CSFs
N-2 el internal: 10069 conf 65908 CSFs
Number of electrons in valence space: 18
Maximum number of open shell orbitals in reference space: 8
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 6
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -152.68520897
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.96D-02
Number of N-2 electron functions: 169
Number of N-1 electron functions: 93252
Number of internal configurations: 8748
Number of singly external configurations: 2399800
Number of doubly external configurations: 493893
Total number of contracted configurations: 2902441
Total number of uncontracted configurations: 206819184
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.11D-01 FXMAX= 0.69D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 77.04494370
Core energy: -169.55832867
Zeroth-order valence energy: -7.44632340
Zeroth-order total energy: -99.95970837
First-order energy: -52.72550060
Diagonal Coupling coefficients finished. Storage: 3891773 words, CPU-Time: 0.21 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 708878 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 1.04151145 -0.01245344 -152.69766240 -0.01245344 -0.42778390 0.42D-01 0.76D-01 1.29
2 1 1 1.11856056 -0.46526254 -153.15047150 -0.45280910 0.00064879 0.76D-04 0.13D-03 2.62
3 1 1 1.11831294 -0.46578120 -153.15099016 -0.00051866 -0.00041491 0.93D-06 0.39D-06 3.96
4 1 1 1.11840624 -0.46581238 -153.15102135 -0.00003118 0.00000396 0.48D-08 0.52D-08 5.28
5 1 1 1.11840654 -0.46581250 -153.15102147 -0.00000012 -0.00000213 0.60D-10 0.48D-10 6.60
6 1 1 1.11840722 -0.46581269 -153.15102166 -0.00000020 0.00000002 0.88D-12 0.50D-12 7.92
Energies without level shift correction:
6 1 1 1.11840722 -0.43029053 -153.11549950
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00424173 0.00179260
Space S -0.11614129 0.04112915
Space P -0.30990751 0.07548548
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 8.8%
S 22.9% 17.6%
P 0.5% 39.3% 1.1%
Initialization: 4.4%
Other: 5.4%
Total CPU: 7.9 seconds
=====================================
gnormi= 1.00179260 gnorms= 0.04112915 gnormp= 0.07548548 gnorm= 1.11840722
ecorri= -0.00424173 ecorrs= -0.11614129 ecorrp= -0.30990751 ecorr= -0.46581269
Reference coefficients greater than 0.0500000
=============================================
2222020222020 0.9324908
2222220220020 -0.1162137
2222022222000 -0.1162137
2222/2\22/0\0 0.1012394
222/\2022/\20 -0.0880882
22220/\2220/\ -0.0880882
2222/2/22\0\0 0.0839100
22220//2220\\ -0.0817368
222//2022\\20 -0.0817367
22220/\22/\20 -0.0759371
222/\202220/\ -0.0759371
222/\/\222020 -0.0715662
2220220222020 -0.0633908
2222002222020 -0.0633908
222202022/\/\ -0.0538451
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 0.00179260 -0.00424172 0.45662887
Singles 0.04112915 -0.11614128 -0.25145840
Pairs 0.07548548 -0.30990750 -0.67098317
Total 1.11840722 -0.43029050 -0.46581269
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -152.68520897
Nuclear energy 77.04494370
Kinetic energy 152.84425735
One electron energy -356.85998448
Two electron energy 126.66401912
Virial quotient -1.00200704
Correlation energy -0.46581269
!RSPT2 STATE 1.1 Energy -153.151021661726
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <1.1|H|1.1> -153.125203705358
Correlation energy -0.49209329
!RSPT3 STATE 1.1 Energy -153.177302253422
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 338.15 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
1700(1)
OPER
2 9 19.42 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 214.67 46.84 103.86 47.19 2.84 13.73 0.02
REAL TIME * 222.81 SEC
DISK USED * 876.90 MB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 5 Triplet
Number of electrons: 26
Maximum number of shells: 6
Maximum number of spin couplings: 297
Reference space: 272 conf 592 CSFs
N elec internal: 17597 conf 74592 CSFs
N-1 el internal: 20941 conf 168066 CSFs
N-2 el internal: 9664 conf 124460 CSFs
Number of electrons in valence space: 18
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 18
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -152.51831576
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.93D-02
Number of N-2 electron functions: 169
Number of N-1 electron functions: 168066
Number of internal configurations: 13992
Number of singly external configurations: 4319894
Number of doubly external configurations: 493893
Total number of contracted configurations: 4827779
Total number of uncontracted configurations: 390312710
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.11D-01 FXMAX= 0.69D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 77.04494370
Core energy: -169.55832867
Zeroth-order valence energy: -7.12923761
Zeroth-order total energy: -99.64262259
First-order energy: -52.87569317
Diagonal Coupling coefficients finished. Storage: 5355698 words, CPU-Time: 0.29 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 1899276 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 1.05149719 -0.01544916 -152.53376492 -0.01544916 -0.44137385 0.51D-01 0.76D-01 2.18
2 1 1 1.12790431 -0.48118813 -152.99950389 -0.46573897 0.00055948 0.90D-04 0.13D-03 4.69
3 1 1 1.12774164 -0.48173338 -153.00004914 -0.00054526 -0.00040727 0.11D-05 0.47D-06 7.17
4 1 1 1.12784889 -0.48176897 -153.00008473 -0.00003558 0.00000415 0.69D-08 0.71D-08 9.65
5 1 1 1.12785004 -0.48176934 -153.00008510 -0.00000038 -0.00000224 0.11D-09 0.67D-10 12.11
6 1 1 1.12785091 -0.48176960 -153.00008536 -0.00000026 0.00000003 0.14D-11 0.12D-11 14.58
Energies without level shift correction:
6 1 1 1.12785091 -0.44341433 -152.96173009
Energy contributions for state 1.5:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00347307 0.00147390
Space S -0.13183621 0.05114331
Space P -0.30810505 0.07523370
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 9.1%
S 19.3% 34.0%
P 0.3% 29.3% 0.5%
Initialization: 3.4%
Other: 4.1%
Total CPU: 14.6 seconds
=====================================
gnormi= 1.00147390 gnorms= 0.05114331 gnormp= 0.07523370 gnorm= 1.12785091
ecorri= -0.00347307 ecorrs= -0.13183621 ecorrp= -0.30810505 ecorr= -0.48176960
Reference coefficients greater than 0.0500000
=============================================
2222/2022/020 0.6441322
222202/2220/0 0.6441254
222/020222/20 -0.1732176
22220/022202/ -0.1732160
2222/2222/000 -0.1022794
222222/2200/0 -0.1022782
222/\2/22/\/0 -0.0675152
222/220220/20 0.0562888
22220/222200/ 0.0562879
222//2/22\\/0 -0.0558096
222/22022/020 0.0516455
22220/22220/0 0.0516447
RESULTS FOR STATE 1.5
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00147390 -0.00347307 0.47422258
Singles 0.05114331 -0.13183620 -0.28648003
Pairs 0.07523370 -0.30810503 -0.66951216
Total 1.12785091 -0.44341429 -0.48176960
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -152.51831576
Nuclear energy 77.04494370
Kinetic energy 153.12586507
One electron energy -356.64860000
Two electron energy 126.60357094
Virial quotient -0.99917859
Correlation energy -0.48176960
!RSPT2 STATE 1.5 Energy -153.000085360126
Properties without orbital relaxation:
!RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <1.5|H|1.5> -152.966798879386
Correlation energy -0.50582210
!RSPT3 STATE 1.5 Energy -153.024137854947
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 338.15 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
1700(1)
OPER
2 9 19.42 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 316.03 101.36 46.84 103.86 47.19 2.84 13.73 0.02
REAL TIME * 326.46 SEC
DISK USED * 876.90 MB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -153.024137854947
RS3 RS3 RS3 RS3 MULTI
-153.02413785 -153.17730225 -153.02706996 -153.17731529 -152.51831576
**********************************************************************************************************************************
Molpro calculation terminated
Reference in New Issue Copy Permalink