1303 lines
55 KiB
Plaintext
1303 lines
55 KiB
Plaintext
|
|
||
|
|
Working directory : /state/partition1/1195237/molpro.uGq4cVZMIn/
|
||
|
|
Global scratch directory : /state/partition1/1195237/molpro.uGq4cVZMIn/
|
||
|
|
Wavefunction directory : /home/boggio/wfu/
|
||
|
|
Main file repository : /state/partition1/1195237/molpro.uGq4cVZMIn/
|
||
|
|
|
||
|
|
id : irsamc
|
||
|
|
|
||
|
|
Nodes nprocs
|
||
|
|
compute-14-3.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
|
||
|
|
***,thiophene, CASPT3(6,6)/aug-cc-pVTZ 1A1,1B1 calculation
|
||
|
|
memory,2000,m
|
||
|
|
file,2,thiophene_sa2cas6_avtz_b1.wfu
|
||
|
|
GEOMTYP=xyz
|
||
|
|
BOHR
|
||
|
|
GEOMETRY={
|
||
|
|
9
|
||
|
|
CC3/aug-cc-pVTZ S0 optimised geometry
|
||
|
|
C 0.00000000 2.33342542 -0.09858421
|
||
|
|
C 0.00000000 -2.33342542 -0.09858421
|
||
|
|
C 0.00000000 1.34371718 -2.48297725
|
||
|
|
C 0.00000000 -1.34371718 -2.48297725
|
||
|
|
S 0.00000000 0.00000000 2.17250692
|
||
|
|
H 0.00000000 4.29028016 0.44577296
|
||
|
|
H 0.00000000 -4.29028016 0.44577296
|
||
|
|
H 0.00000000 2.48760051 -4.16768392
|
||
|
|
H 0.00000000 -2.48760051 -4.16768392}
|
||
|
|
|
||
|
|
BASIS=AVTZ
|
||
|
|
|
||
|
|
INT
|
||
|
|
|
||
|
|
{MULTI
|
||
|
|
occ,11,4,8,2
|
||
|
|
closed,11,1,7,0
|
||
|
|
wf,44,1,0
|
||
|
|
wf,44,2,0
|
||
|
|
canonical
|
||
|
|
print,orbitals,civector}
|
||
|
|
|
||
|
|
{RS3,shift=0.3
|
||
|
|
wf,44,1,0}
|
||
|
|
|
||
|
|
{RS3,shift=0.3
|
||
|
|
wf,44,2,0}
|
||
|
|
|
||
|
|
{RS3,shift=0.3,ipea=0.25
|
||
|
|
wf,44,1,0}
|
||
|
|
|
||
|
|
{RS3,shift=0.3,ipea=0.25
|
||
|
|
wf,44,2,0}
|
||
|
|
Commands initialized (810), CPU time= 0.00 sec, 661 directives.
|
||
|
|
Default parameters read. Elapsed time= 0.09 sec
|
||
|
|
|
||
|
|
Checking input...
|
||
|
|
Passed
|
||
|
|
1
|
||
|
|
|
||
|
|
|
||
|
|
*** PROGRAM SYSTEM MOLPRO ***
|
||
|
|
Copyright, TTI GmbH Stuttgart, 2015
|
||
|
|
Version 2021.2 linked Jun 2 2021 16:00:59
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
LABEL * thiophene, CASPT3(6,6)/aug-cc-pVTZ 1A1,1B1 calculation
|
||
|
|
64 bit serial version DATE: 13-Jan-22 TIME: 22:27:30
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
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 thiophene_sa2cas6_avtz_b1.wfu assigned. Implementation=df Size= 20.11 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 = 44.00000000
|
||
|
|
_PROGRAM = MULTI
|
||
|
|
_DMX(2) = 0.00000000
|
||
|
|
_DMY(2) = 0.00000000
|
||
|
|
_DMZ(1:2) = -0.16156938 -2.72045659
|
||
|
|
_DMX_SCF = 0.00000000
|
||
|
|
_DMY_SCF = 0.00000000
|
||
|
|
_DMZ_SCF = -0.28288442
|
||
|
|
_HOMO = 1.40000000
|
||
|
|
_EHOMO = -0.32520569
|
||
|
|
_LUMO = 4.20000000
|
||
|
|
_ELUMO = 0.12596422
|
||
|
|
_ENERGY(1:2) = -551.42538223 -551.20419493
|
||
|
|
_ENERGY_METHOD = MULTI
|
||
|
|
_ENERGY_BASIS = aug-cc-pVTZ
|
||
|
|
_ENUC = 202.70065094
|
||
|
|
_IPROC_MPP = 0.00000000
|
||
|
|
_IPROC_MPPX = 0.00000000
|
||
|
|
_ORBITAL = 2141.20000000
|
||
|
|
_STATUS = 1.00000000
|
||
|
|
_VERSION = 0.20190010D+07
|
||
|
|
_DATE = 11-Oct-19
|
||
|
|
_LASTORB = MCSCF
|
||
|
|
_MACHINE = 64 bit serial version
|
||
|
|
_OUTPUT = /home/boggio/THIOPHENE/molpro.xml
|
||
|
|
_PGROUP = C2v
|
||
|
|
_TIME = 16:56:30
|
||
|
|
_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) = 2.01499322 2.01499322
|
||
|
|
_DMX_NUC(1:2) = 0.00000000 0.00000000
|
||
|
|
_DMY_NUC(1:2) = 0.00000000 0.00000000
|
||
|
|
_DMZ_NUC(1:2) = -3.66244872 -3.66244872
|
||
|
|
_TRDMX = 0.20231346
|
||
|
|
_TRDMY = -0.00000000
|
||
|
|
_TRDMZ = -0.00000000
|
||
|
|
|
||
|
|
Geometry written to block 1 of record 700
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
2 9 20.11 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RESTART
|
||
|
|
CPU TIMES * 0.12 0.00
|
||
|
|
REAL TIME * 0.18 SEC
|
||
|
|
DISK USED * 31.60 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 S S aug-cc-pVTZ selected for orbital group 2
|
||
|
|
Library entry S P aug-cc-pVTZ selected for orbital group 2
|
||
|
|
Library entry S D aug-cc-pVTZ selected for orbital group 2
|
||
|
|
Library entry S F aug-cc-pVTZ selected for orbital group 2
|
||
|
|
Library entry H S aug-cc-pVTZ selected for orbital group 3
|
||
|
|
Library entry H P aug-cc-pVTZ selected for orbital group 3
|
||
|
|
Library entry H D aug-cc-pVTZ selected for orbital group 3
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
|
||
|
|
|
||
|
|
Geometry written to block 1 of record 700
|
||
|
|
|
||
|
|
|
||
|
|
Point group C2v
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
ATOMIC COORDINATES
|
||
|
|
|
||
|
|
NR ATOM CHARGE X Y Z
|
||
|
|
|
||
|
|
1 C 6.00 0.000000000 2.333425420 -0.098584210
|
||
|
|
2 C 6.00 0.000000000 -2.333425420 -0.098584210
|
||
|
|
3 C 6.00 0.000000000 1.343717180 -2.482977250
|
||
|
|
4 C 6.00 0.000000000 -1.343717180 -2.482977250
|
||
|
|
5 S 16.00 0.000000000 0.000000000 2.172506920
|
||
|
|
6 H 1.00 0.000000000 4.290280160 0.445772960
|
||
|
|
7 H 1.00 0.000000000 -4.290280160 0.445772960
|
||
|
|
8 H 1.00 0.000000000 2.487600510 -4.167683920
|
||
|
|
9 H 1.00 0.000000000 -2.487600510 -4.167683920
|
||
|
|
|
||
|
|
Bond lengths in Bohr (Angstrom)
|
||
|
|
|
||
|
|
1-3 2.581637575 1-5 3.256183212 1-6 2.031158586 2-4 2.581637575 2-5 3.256183212
|
||
|
|
( 1.366143772) ( 1.723097950) ( 1.074842836) ( 1.366143772) ( 1.723097950)
|
||
|
|
|
||
|
|
2-7 2.031158586 3-4 2.687434360 3-8 2.036346149 4-9 2.036346149
|
||
|
|
( 1.074842836) ( 1.422129019) ( 1.077587975) ( 1.077587975)
|
||
|
|
|
||
|
|
Bond angles
|
||
|
|
|
||
|
|
1-3-4 112.54224489 1-3-8 123.28200697 1-5-2 91.55120458 2-4-3 112.54224489
|
||
|
|
|
||
|
|
2-4-9 123.28200697 3-1-5 111.68215282 3-1-6 128.08772995 3-4-9 124.17574813
|
||
|
|
|
||
|
|
4-2-5 111.68215282 4-2-7 128.08772995 4-3-8 124.17574813 5-1-6 120.23011723
|
||
|
|
|
||
|
|
5-2-7 120.23011723
|
||
|
|
|
||
|
|
NUCLEAR CHARGE: 44
|
||
|
|
NUMBER OF PRIMITIVE AOS: 460
|
||
|
|
NUMBER OF SYMMETRY AOS: 407
|
||
|
|
NUMBER OF CONTRACTIONS: 326 ( 113A1 + 58B1 + 104B2 + 51A2 )
|
||
|
|
NUMBER OF INNER CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 )
|
||
|
|
NUMBER OF OUTER CORE ORBITALS: 8 ( 4A1 + 1B1 + 3B2 + 0A2 )
|
||
|
|
NUMBER OF VALENCE ORBITALS: 24 ( 10A1 + 3B1 + 9B2 + 2A2 )
|
||
|
|
|
||
|
|
|
||
|
|
NUCLEAR REPULSION ENERGY 202.70065094
|
||
|
|
|
||
|
|
Eigenvalues of metric
|
||
|
|
|
||
|
|
1 0.148E-04 0.207E-04 0.299E-04 0.489E-04 0.679E-04 0.145E-03 0.341E-03 0.362E-03
|
||
|
|
2 0.838E-03 0.213E-02 0.357E-02 0.412E-02 0.562E-02 0.775E-02 0.116E-01 0.134E-01
|
||
|
|
3 0.463E-05 0.563E-05 0.107E-04 0.109E-04 0.205E-04 0.591E-04 0.887E-04 0.958E-04
|
||
|
|
4 0.348E-03 0.124E-02 0.224E-02 0.262E-02 0.317E-02 0.438E-02 0.601E-02 0.698E-02
|
||
|
|
|
||
|
|
|
||
|
|
Contracted 2-electron integrals neglected if value below 1.0D-12
|
||
|
|
AO integral compression algorithm 1 Integral accuracy 1.0D-12
|
||
|
|
|
||
|
|
2137.260 MB (compressed) written to integral file ( 61.4%)
|
||
|
|
|
||
|
|
|
||
|
|
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 363026605. BUFFER LENGTH: 32768
|
||
|
|
NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 31999177 RECORD LENGTH: 524288
|
||
|
|
|
||
|
|
Memory used in sort: 32.56 MW
|
||
|
|
|
||
|
|
SORT1 READ 435425678. AND WROTE 359884100. INTEGRALS IN 1034 RECORDS. CPU TIME: 6.73 SEC, REAL TIME: 9.12 SEC
|
||
|
|
SORT2 READ 359884100. AND WROTE 363026605. INTEGRALS IN 8153 RECORDS. CPU TIME: 4.19 SEC, REAL TIME: 5.46 SEC
|
||
|
|
|
||
|
|
FILE SIZES: FILE 1: 2169.7 MBYTE, FILE 4: 4336.9 MBYTE, TOTAL: 6506.7 MBYTE
|
||
|
|
|
||
|
|
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 19 1805.70 500 700 610 900 950 970 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 20.11 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL INT RESTART
|
||
|
|
CPU TIMES * 31.28 31.17 0.00
|
||
|
|
REAL TIME * 37.05 SEC
|
||
|
|
DISK USED * 6.08 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: 19 ( 11 1 7 0 )
|
||
|
|
Number of active orbitals: 6 ( 0 3 1 2 )
|
||
|
|
Number of external orbitals: 301 ( 102 54 96 49 )
|
||
|
|
|
||
|
|
State symmetry 1
|
||
|
|
|
||
|
|
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
|
||
|
|
Number of states: 1
|
||
|
|
Number of CSFs: 56 (104 determinants, 400 intermediate states)
|
||
|
|
|
||
|
|
State symmetry 2
|
||
|
|
|
||
|
|
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=2
|
||
|
|
Number of states: 1
|
||
|
|
Number of CSFs: 36 (96 determinants, 400 intermediate states)
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
|
||
|
|
|
||
|
|
Wavefunction dump at record 2141.2
|
||
|
|
|
||
|
|
Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
|
||
|
|
|
||
|
|
Weight factors for state symmetry 1: 0.50000
|
||
|
|
Weight factors for state symmetry 2: 0.50000
|
||
|
|
|
||
|
|
Number of orbital rotations: 2214 ( 10 closed/active, 1848 closed/virtual, 0 active/active, 356 active/virtual )
|
||
|
|
Total number of variables: 2414
|
||
|
|
|
||
|
|
Second-order MCSCF: L-BFGS accelerated
|
||
|
|
|
||
|
|
ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
|
||
|
|
1 10 8 0 -551.31478858 -551.31478858 -0.00000000 0.00000023 0.00000000 0.00000000 0.30E-05 4.78
|
||
|
|
|
||
|
|
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.18E-09)
|
||
|
|
Final energy: -551.31478858
|
||
|
|
|
||
|
|
Molecular orbital coefficients:
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 0.00000 5 1 s 1.00003
|
||
|
|
2.1 2.00000 0.00000 1 1 s 1.00002
|
||
|
|
3.1 2.00000 0.00000 3 1 s 1.00046
|
||
|
|
4.1 2.00000 0.00000 5 2 s 0.99875
|
||
|
|
5.1 2.00000 0.00000 5 1 pz 0.99775
|
||
|
|
6.1 2.00000 0.00000 1 2 s 0.54699 3 2 s 0.55622 5 3 s 0.38621
|
||
|
|
7.1 2.00000 0.00000 1 1 pz 0.28756 3 2 s -0.62764 5 3 s 0.62445 8 1 s -0.25125
|
||
|
|
8.1 2.00000 0.00000 1 2 s 0.54151 1 1 py 0.32773 3 1 pz 0.25672 3 1 py 0.35738
|
||
|
|
5 3 s -0.41837 6 1 s 0.53009
|
||
|
|
9.1 2.00000 0.00000 1 1 py -0.37238 3 1 pz 0.54534 6 1 s -0.35319 8 1 s -0.55365
|
||
|
|
8 3 s 0.25575
|
||
|
|
10.1 2.00000 0.00000 1 1 pz -0.37364 1 1 py -0.28315 3 1 py 0.78730 6 1 s -0.44546
|
||
|
|
8 1 s 0.37744
|
||
|
|
11.1 2.00000 0.00000 1 1 pz -0.37495 3 1 pz 0.30245 5 3 s 0.31001 5 2 pz 0.73669
|
||
|
|
8 1 s -0.28988
|
||
|
|
1.2 2.00000 0.00000 5 1 px 0.99908
|
||
|
|
2.2 1.00000 0.00000 1 1 px 0.44568 3 1 px 0.26669 5 2 px 0.67696
|
||
|
|
3.2 1.00000 0.00000 3 1 px -0.69586 5 2 px 0.54063
|
||
|
|
4.2 1.00000 0.00000 1 1 px 0.87888 3 1 px -0.51478 5 2 px -0.54521
|
||
|
|
1.3 2.00000 0.00000 1 1 s 1.00041
|
||
|
|
2.3 2.00000 0.00000 3 1 s 0.99991
|
||
|
|
3.3 2.00000 0.00000 5 1 py 0.99538
|
||
|
|
4.3 2.00000 0.00000 1 2 s 0.75149 1 4 s -0.25482 3 2 s 0.48507 6 1 s 0.30093
|
||
|
|
5.3 2.00000 0.00000 1 2 s 0.33451 1 1 pz 0.40859 3 2 s -0.53318 5 2 py 0.28517
|
||
|
|
6 1 s 0.38826 8 1 s -0.48344 8 3 s 0.30015
|
||
|
|
6.3 2.00000 0.00000 1 4 s -0.26109 1 1 py -0.55046 1 1 pz -0.31179 3 1 pz 0.55244
|
||
|
|
6 1 s -0.53156 8 1 s -0.50993 8 3 s 0.34477
|
||
|
|
7.3 2.00000 0.00000 1 5 s -0.44551 1 1 py -0.42983 1 1 pz 0.43283 3 4 s 0.25942
|
||
|
|
3 5 s 0.61877 3 1 pz -0.33514 5 2 py 0.56979 6 1 s -0.39155
|
||
|
|
8 1 s 0.41004
|
||
|
|
8.3 1.00000 0.00000 1 2 s -0.31847 1 5 s 0.46631 1 1 pz -0.30637 1 3 py -0.34026
|
||
|
|
1 3 pz -0.48610 1 4 py -0.46591 1 4 pz -1.26065 1 3 d1- 0.25772
|
||
|
|
3 4 s -0.55736 3 3 py -0.47185 3 3 pz -0.55983 3 4 py -1.07226
|
||
|
|
3 4 pz -0.85255 3 3 d1- 0.47394 5 2 py 0.35730 5 4 py 0.53199
|
||
|
|
5 5 py 1.26690 6 4 s 1.47469 8 3 s 0.78755 8 4 s -0.25043
|
||
|
|
1.4 1.00000 0.00000 1 1 px 0.74405 3 1 px 0.45027
|
||
|
|
2.4 1.00000 0.00000 1 1 px -0.59550 3 1 px 1.07164
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 1
|
||
|
|
=============================
|
||
|
|
|
||
|
|
220 0 20 0.95118388
|
||
|
|
222 0 00 -0.16211812
|
||
|
|
2ba 0 ab 0.08735475
|
||
|
|
2ab 0 ba 0.08735475
|
||
|
|
2ba 0 20 0.08540689
|
||
|
|
2ab 0 20 -0.08540689
|
||
|
|
200 0 22 -0.07695483
|
||
|
|
220 0 02 -0.06504032
|
||
|
|
202 0 20 -0.05533062
|
||
|
|
2ba 0 ba -0.05078620
|
||
|
|
2ab 0 ab -0.05078620
|
||
|
|
|
||
|
|
Energy: -551.42538222
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 2
|
||
|
|
=============================
|
||
|
|
|
||
|
|
220 b a0 0.66554451
|
||
|
|
220 a b0 -0.66554451
|
||
|
|
a2a b b0 0.09558562
|
||
|
|
b2b a a0 0.09558562
|
||
|
|
200 a 2b -0.09436533
|
||
|
|
200 b 2a 0.09436533
|
||
|
|
b2a b a0 -0.08264807
|
||
|
|
a2b a b0 -0.08264807
|
||
|
|
2ba b a0 -0.07717093
|
||
|
|
2ab a b0 -0.07717093
|
||
|
|
200 b a2 -0.06967378
|
||
|
|
200 a b2 0.06967378
|
||
|
|
022 b a0 -0.05335553
|
||
|
|
022 a b0 0.05335553
|
||
|
|
|
||
|
|
Energy: -551.20419494
|
||
|
|
|
||
|
|
|
||
|
|
Results for state 1.1
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.1 Energy -551.425382219968
|
||
|
|
Nuclear energy 202.70065094
|
||
|
|
Kinetic energy 551.61870839
|
||
|
|
One electron energy -1159.88490560
|
||
|
|
Two electron energy 405.75887244
|
||
|
|
Virial ratio 1.99964953
|
||
|
|
|
||
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.16156985
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.41064270
|
||
|
|
|
||
|
|
Results for state 1.2
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.2 Energy -551.204194936420
|
||
|
|
Nuclear energy 202.70065094
|
||
|
|
Kinetic energy 550.97692450
|
||
|
|
One electron energy -1155.36645174
|
||
|
|
Two electron energy 401.46160587
|
||
|
|
Virial ratio 2.00041249
|
||
|
|
|
||
|
|
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -2.72045733
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -6.91425995
|
||
|
|
|
||
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
||
|
|
|
||
|
|
Expectation values: (only non-zero values are shown)
|
||
|
|
|
||
|
|
!MCSCF expec <1.1|DMZ|1.1> -0.161569848919 au = -0.410642696616 Debye
|
||
|
|
!MCSCF expec <1.2|DMZ|1.2> -2.720457334221 au = -6.914259951510 Debye
|
||
|
|
|
||
|
|
Transition values: (only non-zero values with the ground state are shown)
|
||
|
|
|
||
|
|
!MCSCF trans <1.1|DMX|1.2> 0.202314307740 au = 0.514197998266 Debye
|
||
|
|
|
||
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
||
|
|
==========================================
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 -92.00892 5 1 s 1.00003
|
||
|
|
2.1 2.00000 -11.29049 1 1 s 1.00002
|
||
|
|
3.1 2.00000 -11.26334 3 1 s 1.00046
|
||
|
|
4.1 2.00000 -9.00674 5 2 s 0.99875
|
||
|
|
5.1 2.00000 -6.68692 5 1 pz 0.99775
|
||
|
|
6.1 2.00000 -1.20029 1 2 s 0.54699 3 2 s 0.55622 5 3 s 0.38621
|
||
|
|
7.1 2.00000 -1.00855 1 1 pz 0.28756 3 2 s -0.62764 5 3 s 0.62445 8 1 s -0.25125
|
||
|
|
8.1 2.00000 -0.79513 1 2 s 0.54151 1 1 py 0.32773 3 1 pz 0.25672 3 1 py 0.35738
|
||
|
|
5 3 s -0.41837 6 1 s 0.53009
|
||
|
|
9.1 2.00000 -0.72509 1 1 py -0.37238 3 1 pz 0.54534 6 1 s -0.35319 8 1 s -0.55365
|
||
|
|
8 3 s 0.25575
|
||
|
|
10.1 2.00000 -0.58007 1 1 pz -0.37364 1 1 py -0.28315 3 1 py 0.78730 6 1 s -0.44546
|
||
|
|
8 1 s 0.37744
|
||
|
|
11.1 2.00000 -0.49349 1 1 pz -0.37495 3 1 pz 0.30245 5 3 s 0.31001 5 2 pz 0.73669
|
||
|
|
8 1 s -0.28988
|
||
|
|
1.2 2.00000 -6.68670 5 1 px 0.99908
|
||
|
|
2.2 1.95541 -0.53182 1 1 px 0.46325 3 1 px 0.46578 5 2 px 0.48994
|
||
|
|
3.2 1.92107 -0.35757 3 1 px -0.57771 5 2 px 0.72514
|
||
|
|
4.2 0.10282 0.12164 1 1 px 0.88243 3 1 px -0.51927 5 2 px -0.53098
|
||
|
|
1.3 2.00000 -11.29051 1 1 s 1.00041
|
||
|
|
2.3 2.00000 -11.26228 3 1 s 0.99991
|
||
|
|
3.3 2.00000 -6.68729 5 1 py 0.99538
|
||
|
|
4.3 2.00000 -1.01430 1 2 s 0.75149 1 4 s -0.25482 3 2 s 0.48507 6 1 s 0.30093
|
||
|
|
5.3 2.00000 -0.77772 1 2 s 0.33451 1 1 pz 0.40859 3 2 s -0.53318 5 2 py 0.28517
|
||
|
|
6 1 s 0.38826 8 1 s -0.48344 8 3 s 0.30015
|
||
|
|
6.3 2.00000 -0.60601 1 4 s -0.26109 1 1 py -0.55046 1 1 pz -0.31179 3 1 pz 0.55244
|
||
|
|
6 1 s -0.53156 8 1 s -0.50993 8 3 s 0.34477
|
||
|
|
7.3 2.00000 -0.55363 1 5 s -0.44551 1 1 py -0.42983 1 1 pz 0.43283 3 4 s 0.25942
|
||
|
|
3 5 s 0.61877 3 1 pz -0.33514 5 2 py 0.56979 6 1 s -0.39155
|
||
|
|
8 1 s 0.41004
|
||
|
|
8.3 0.50008 0.05744 1 2 s -0.31847 1 5 s 0.46631 1 1 pz -0.30637 1 3 py -0.34026
|
||
|
|
1 3 pz -0.48610 1 4 py -0.46591 1 4 pz -1.26065 1 3 d1- 0.25772
|
||
|
|
3 4 s -0.55736 3 3 py -0.47185 3 3 pz -0.55983 3 4 py -1.07226
|
||
|
|
3 4 pz -0.85255 3 3 d1- 0.47394 5 2 py 0.35730 5 4 py 0.53199
|
||
|
|
5 5 py 1.26690 6 4 s 1.47469 8 3 s 0.78755 8 4 s -0.25043
|
||
|
|
1.4 1.45771 -0.28211 1 1 px 0.74046 3 1 px 0.45671
|
||
|
|
2.4 0.06291 0.24796 1 1 px -0.59996 3 1 px 1.06891
|
||
|
|
|
||
|
|
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
|
||
|
|
=============================
|
||
|
|
|
||
|
|
220 0 20 0.95394311
|
||
|
|
222 0 00 -0.16211812
|
||
|
|
2ab 0 20 -0.08038582
|
||
|
|
2ba 0 20 0.08038582
|
||
|
|
a2b 0 ba -0.06967973
|
||
|
|
b2a 0 ab -0.06967973
|
||
|
|
2ba 0 ab 0.06934979
|
||
|
|
2ab 0 ba 0.06934979
|
||
|
|
220 0 02 -0.06537830
|
||
|
|
b2b 0 aa 0.05472644
|
||
|
|
a2a 0 bb 0.05472644
|
||
|
|
200 0 22 -0.05353464
|
||
|
|
202 0 20 -0.05036205
|
||
|
|
|
||
|
|
Energy: -551.42538222
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 2
|
||
|
|
=============================
|
||
|
|
|
||
|
|
220 b a0 0.66293048
|
||
|
|
220 a b0 -0.66293048
|
||
|
|
2ba b a0 -0.10842102
|
||
|
|
2ab a b0 -0.10842102
|
||
|
|
a2a b b0 0.08282861
|
||
|
|
b2b a a0 0.08282861
|
||
|
|
200 b 2a 0.07711845
|
||
|
|
200 a 2b -0.07711845
|
||
|
|
ab0 b 2a 0.06290861
|
||
|
|
ba0 a 2b 0.06290861
|
||
|
|
b2a b a0 -0.06191881
|
||
|
|
a2b a b0 -0.06191881
|
||
|
|
202 b a0 -0.05628424
|
||
|
|
202 a b0 0.05628424
|
||
|
|
2aa b b0 0.05464157
|
||
|
|
2bb a a0 0.05464157
|
||
|
|
2ab b a0 0.05377945
|
||
|
|
2ba a b0 0.05377945
|
||
|
|
200 b a2 -0.05191295
|
||
|
|
200 a b2 0.05191295
|
||
|
|
|
||
|
|
Energy: -551.20419494
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1908.40 500 700 610 900 950 970 1001 129 960 1100
|
||
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
||
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
||
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
||
|
|
|
||
|
|
2 9 20.12 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
||
|
|
CPU TIMES * 39.64 8.36 31.17 0.00
|
||
|
|
REAL TIME * 46.28 SEC
|
||
|
|
DISK USED * 6.08 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: 44
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 42
|
||
|
|
|
||
|
|
Reference space: 50 conf 56 CSFs
|
||
|
|
N elec internal: 6351 conf 12775 CSFs
|
||
|
|
N-1 el internal: 7366 conf 22860 CSFs
|
||
|
|
N-2 el internal: 3900 conf 16030 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 26
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
||
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
||
|
|
Number of active orbitals: 6 ( 0 3 1 2 )
|
||
|
|
Number of external orbitals: 301 ( 102 54 96 49 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Integral transformation finished. Total CPU: 2.86 sec, npass= 1 Memory used: 4.06 MW
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 5
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -551.42538222
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.25D-03
|
||
|
|
Number of N-2 electron functions: 256
|
||
|
|
Number of N-1 electron functions: 22860
|
||
|
|
|
||
|
|
Number of internal configurations: 3592
|
||
|
|
Number of singly external configurations: 1555780
|
||
|
|
Number of doubly external configurations: 2942313
|
||
|
|
Total number of contracted configurations: 4501685
|
||
|
|
Total number of uncontracted configurations: 194882403
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.36D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 202.70065094
|
||
|
|
Core energy: -643.23916583
|
||
|
|
Zeroth-order valence energy: -16.71644847
|
||
|
|
Zeroth-order total energy: -457.25496336
|
||
|
|
First-order energy: -94.17041886
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 2216770 words, CPU-Time: 0.05 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 408523 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 1.05966523 -0.01789957 -551.44328179 -0.01789957 -0.71494229 0.60D-01 0.16D+00 4.62
|
||
|
|
2 1 1 1.22175453 -0.77340257 -552.19878479 -0.75550300 0.00361372 0.41D-03 0.32D-03 6.29
|
||
|
|
3 1 1 1.21575235 -0.77296502 -552.19834724 0.00043755 -0.00076785 0.45D-05 0.21D-05 7.95
|
||
|
|
4 1 1 1.21612748 -0.77308849 -552.19847071 -0.00012347 0.00004799 0.57D-07 0.31D-07 9.61
|
||
|
|
5 1 1 1.21610948 -0.77308318 -552.19846540 0.00000531 -0.00000689 0.93D-09 0.37D-09 11.26
|
||
|
|
6 1 1 1.21611200 -0.77308395 -552.19846617 -0.00000077 0.00000059 0.15D-10 0.73D-11 12.91
|
||
|
|
7 1 1 1.21611182 -0.77308389 -552.19846611 0.00000006 -0.00000008 0.30D-12 0.11D-12 14.57
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
7 1 1 1.21611182 -0.70825034 -552.13363256
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00679784 0.00391928
|
||
|
|
Space S -0.12698499 0.05557012
|
||
|
|
Space P -0.57446752 0.15662242
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 1.8%
|
||
|
|
S 7.7% 4.0%
|
||
|
|
P 0.2% 52.2% 3.0%
|
||
|
|
|
||
|
|
Initialization: 29.0%
|
||
|
|
Other: 2.2%
|
||
|
|
|
||
|
|
Total CPU: 14.6 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00391928 gnorms= 0.05557012 gnormp= 0.15662242 gnorm= 1.21611182
|
||
|
|
ecorri= -0.00679784 ecorrs= -0.12698499 ecorrp= -0.57446752 ecorr= -0.77308389
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
2222222202222020 0.9539432
|
||
|
|
2222222222222000 -0.1621180
|
||
|
|
2222222/\22220/\ -0.1173402
|
||
|
|
2222222/\2222020 -0.1136823
|
||
|
|
222222/2/22220\\ 0.0947894
|
||
|
|
222222/2\22220/\ 0.0846326
|
||
|
|
2222222202222002 -0.0653781
|
||
|
|
222222/\02222022 -0.0608358
|
||
|
|
2222222002222022 -0.0535351
|
||
|
|
2222222022222020 -0.0503614
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00391928 -0.00679784 0.75824367
|
||
|
|
Singles 0.05557012 -0.12698500 -0.27721851
|
||
|
|
Pairs 0.15662242 -0.57446752 -1.25410905
|
||
|
|
Total 1.21611182 -0.70825035 -0.77308389
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -551.42538222
|
||
|
|
Nuclear energy 202.70065094
|
||
|
|
Kinetic energy 551.82008190
|
||
|
|
One electron energy -1158.98919322
|
||
|
|
Two electron energy 404.09007617
|
||
|
|
Virial quotient -1.00068570
|
||
|
|
Correlation energy -0.77308389
|
||
|
|
!RSPT2 STATE 1.1 Energy -552.198466106047
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.26663784
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.67768140
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -552.080564683178
|
||
|
|
|
||
|
|
Correlation energy -0.79677516
|
||
|
|
!RSPT3 STATE 1.1 Energy -552.222157382423
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1908.40 500 700 610 900 950 970 1001 129 960 1100
|
||
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
||
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
||
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
||
|
|
|
||
|
|
2 9 20.12 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 88.18 48.54 8.36 31.17 0.00
|
||
|
|
REAL TIME * 96.45 SEC
|
||
|
|
DISK USED * 6.08 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
||
|
|
|
||
|
|
|
||
|
|
Level shift= 0.30
|
||
|
|
|
||
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
||
|
|
|
||
|
|
Number of optimized states: 1 Roots: 1
|
||
|
|
Number of reference states: 1 Roots: 1
|
||
|
|
|
||
|
|
Reference symmetry: 2 Singlet
|
||
|
|
Number of electrons: 44
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 42
|
||
|
|
|
||
|
|
Reference space: 24 conf 36 CSFs
|
||
|
|
N elec internal: 5471 conf 11445 CSFs
|
||
|
|
N-1 el internal: 5256 conf 19620 CSFs
|
||
|
|
N-2 el internal: 2074 conf 14504 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 26
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
||
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
||
|
|
Number of active orbitals: 6 ( 0 3 1 2 )
|
||
|
|
Number of external orbitals: 301 ( 102 54 96 49 )
|
||
|
|
|
||
|
|
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 -551.20419494
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.76D-03
|
||
|
|
Number of N-2 electron functions: 255
|
||
|
|
Number of N-1 electron functions: 19620
|
||
|
|
|
||
|
|
Number of internal configurations: 2836
|
||
|
|
Number of singly external configurations: 1294819
|
||
|
|
Number of doubly external configurations: 2929694
|
||
|
|
Total number of contracted configurations: 4227349
|
||
|
|
Total number of uncontracted configurations: 176121631
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.36D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 202.70065094
|
||
|
|
Core energy: -643.23916583
|
||
|
|
Zeroth-order valence energy: -18.54876325
|
||
|
|
Zeroth-order total energy: -459.08727814
|
||
|
|
First-order energy: -92.11691679
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 1813157 words, CPU-Time: 0.04 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 390199 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 1.06601064 -0.01980319 -551.22399813 -0.01980319 -0.69574248 0.66D-01 0.16D+00 0.52
|
||
|
|
2 1 1 1.22534205 -0.77546736 -551.97966230 -0.75566417 -0.00052306 0.19D-03 0.18D-03 1.89
|
||
|
|
3 1 1 1.22959472 -0.77750875 -551.98170369 -0.00204139 -0.00043468 0.25D-05 0.64D-06 3.27
|
||
|
|
4 1 1 1.22982130 -0.77758159 -551.98177653 -0.00007284 -0.00001145 0.51D-07 0.19D-07 4.66
|
||
|
|
5 1 1 1.22983425 -0.77758555 -551.98178048 -0.00000395 -0.00000345 0.13D-08 0.33D-09 6.03
|
||
|
|
6 1 1 1.22983569 -0.77758598 -551.98178091 -0.00000043 -0.00000019 0.69D-10 0.15D-10 7.40
|
||
|
|
7 1 1 1.22983591 -0.77758604 -551.98178098 -0.00000007 -0.00000005 0.18D-11 0.48D-12 8.77
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
7 1 1 1.22983591 -0.70863527 -551.91283021
|
||
|
|
|
||
|
|
Energy contributions for state 1.2:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00656162 0.00408569
|
||
|
|
Space S -0.13702366 0.06627753
|
||
|
|
Space P -0.56504999 0.15947269
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 2.7%
|
||
|
|
S 10.0% 6.2%
|
||
|
|
P 0.3% 70.0% 5.6%
|
||
|
|
|
||
|
|
Initialization: 1.8%
|
||
|
|
Other: 3.3%
|
||
|
|
|
||
|
|
Total CPU: 8.8 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00408569 gnorms= 0.06627753 gnormp= 0.15947269 gnorm= 1.22983591
|
||
|
|
ecorri= -0.00656162 ecorrs= -0.13702366 ecorrp= -0.56504999 ecorr= -0.77758604
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
2222222202222/\0 0.9375254
|
||
|
|
2222222/\2222/\0 0.1622003
|
||
|
|
222222/2/2222\\0 -0.1434629
|
||
|
|
2222222002222/2\ 0.1090619
|
||
|
|
2222222//2222\\0 -0.0946420
|
||
|
|
222222/\02222/2\ 0.0906412
|
||
|
|
2222222/\2222/0\ -0.0835640
|
||
|
|
2222222022222/\0 -0.0795977
|
||
|
|
2222222002222/\2 -0.0734159
|
||
|
|
222222/\02222/\2 -0.0668288
|
||
|
|
222222//02222\2\ 0.0609256
|
||
|
|
2222220222222/\0 -0.0590296
|
||
|
|
222222/2/2222\0\ 0.0532791
|
||
|
|
|
||
|
|
|
||
|
|
RESULTS FOR STATE 1.2
|
||
|
|
=====================
|
||
|
|
|
||
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
||
|
|
|
||
|
|
Energy contributions of configuration classes
|
||
|
|
|
||
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
Internals 0.00408569 -0.00656162 0.76318587
|
||
|
|
Singles 0.06627753 -0.13702365 -0.30071233
|
||
|
|
Pairs 0.15947269 -0.56504997 -1.24005959
|
||
|
|
Total 1.22983591 -0.70863525 -0.77758604
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -551.20419494
|
||
|
|
Nuclear energy 202.70065094
|
||
|
|
Kinetic energy 551.56847296
|
||
|
|
One electron energy -1155.50224162
|
||
|
|
Two electron energy 400.81980970
|
||
|
|
Virial quotient -1.00074933
|
||
|
|
Correlation energy -0.77758604
|
||
|
|
!RSPT2 STATE 1.2 Energy -551.981780980017
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -2.61409368
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -6.64392821
|
||
|
|
|
||
|
|
!RSPT expec <1.2|H|1.2> -551.849747721522
|
||
|
|
|
||
|
|
Correlation energy -0.79392401
|
||
|
|
!RSPT3 STATE 1.2 Energy -551.998118947178
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1908.40 500 700 610 900 950 970 1001 129 960 1100
|
||
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
||
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
||
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
||
|
|
|
||
|
|
2 9 20.12 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 127.27 39.09 48.54 8.36 31.17 0.00
|
||
|
|
REAL TIME * 136.79 SEC
|
||
|
|
DISK USED * 6.08 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: 44
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 42
|
||
|
|
|
||
|
|
Reference space: 50 conf 56 CSFs
|
||
|
|
N elec internal: 6351 conf 12775 CSFs
|
||
|
|
N-1 el internal: 7366 conf 22860 CSFs
|
||
|
|
N-2 el internal: 3900 conf 16030 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 26
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
||
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
||
|
|
Number of active orbitals: 6 ( 0 3 1 2 )
|
||
|
|
Number of external orbitals: 301 ( 102 54 96 49 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Coulomb and exchange operators available. No transformation done.
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 5
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -551.42538222
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.25D-03
|
||
|
|
Number of N-2 electron functions: 256
|
||
|
|
Number of N-1 electron functions: 22860
|
||
|
|
|
||
|
|
Number of internal configurations: 3592
|
||
|
|
Number of singly external configurations: 1555780
|
||
|
|
Number of doubly external configurations: 2942313
|
||
|
|
Total number of contracted configurations: 4501685
|
||
|
|
Total number of uncontracted configurations: 194882403
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.36D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 202.70065094
|
||
|
|
Core energy: -643.23916583
|
||
|
|
Zeroth-order valence energy: -10.29796994
|
||
|
|
Zeroth-order total energy: -450.83648483
|
||
|
|
First-order energy: -100.58889739
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 2216770 words, CPU-Time: 0.04 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 408523 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 1.05572570 -0.01671771 -551.44209993 -0.01671771 -0.71060250 0.56D-01 0.16D+00 0.58
|
||
|
|
2 1 1 1.21757073 -0.76829419 -552.19367641 -0.75157648 0.00322656 0.30D-03 0.30D-03 2.24
|
||
|
|
3 1 1 1.21167121 -0.76776835 -552.19315057 0.00052584 -0.00069944 0.32D-05 0.16D-05 3.91
|
||
|
|
4 1 1 1.21201413 -0.76788004 -552.19326226 -0.00011169 0.00003948 0.29D-07 0.22D-07 5.57
|
||
|
|
5 1 1 1.21199910 -0.76787556 -552.19325778 0.00000448 -0.00000567 0.46D-09 0.22D-09 7.23
|
||
|
|
6 1 1 1.21200106 -0.76787619 -552.19325841 -0.00000063 0.00000044 0.58D-11 0.40D-11 8.88
|
||
|
|
7 1 1 1.21200095 -0.76787616 -552.19325838 0.00000004 -0.00000006 0.11D-12 0.50D-13 10.54
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
7 1 1 1.21200095 -0.70427587 -552.12965809
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00658529 0.00364185
|
||
|
|
Space S -0.12419330 0.05249260
|
||
|
|
Space P -0.57349728 0.15586649
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 2.5%
|
||
|
|
S 10.7% 5.7%
|
||
|
|
P 0.3% 72.2% 4.2%
|
||
|
|
|
||
|
|
Initialization: 1.8%
|
||
|
|
Other: 2.7%
|
||
|
|
|
||
|
|
Total CPU: 10.5 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00364185 gnorms= 0.05249260 gnormp= 0.15586649 gnorm= 1.21200095
|
||
|
|
ecorri= -0.00658529 ecorrs= -0.12419330 ecorrp= -0.57349728 ecorr= -0.76787616
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
2222222202222020 0.9539432
|
||
|
|
2222222222222000 -0.1621180
|
||
|
|
2222222/\22220/\ -0.1173402
|
||
|
|
2222222/\2222020 -0.1136823
|
||
|
|
222222/2/22220\\ 0.0947894
|
||
|
|
222222/2\22220/\ 0.0846326
|
||
|
|
2222222202222002 -0.0653781
|
||
|
|
222222/\02222022 -0.0608358
|
||
|
|
2222222002222022 -0.0535351
|
||
|
|
2222222022222020 -0.0503614
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00364185 -0.00658529 0.75351620
|
||
|
|
Singles 0.05249260 -0.12419330 -0.27081739
|
||
|
|
Pairs 0.15586649 -0.57349728 -1.25057497
|
||
|
|
Total 1.21200095 -0.70427588 -0.76787616
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -551.42538222
|
||
|
|
Nuclear energy 202.70065094
|
||
|
|
Kinetic energy 551.84649865
|
||
|
|
One electron energy -1159.08286133
|
||
|
|
Two electron energy 404.18895201
|
||
|
|
Virial quotient -1.00062836
|
||
|
|
Correlation energy -0.76787616
|
||
|
|
!RSPT2 STATE 1.1 Energy -552.193258375127
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.24061836
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.61155081
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -552.082458618625
|
||
|
|
|
||
|
|
Correlation energy -0.79637723
|
||
|
|
!RSPT3 STATE 1.1 Energy -552.221759452401
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1908.40 500 700 610 900 950 970 1001 129 960 1100
|
||
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
||
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
||
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
||
|
|
|
||
|
|
2 9 20.12 500 610 700 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 * 171.77 44.49 39.09 48.54 8.36 31.17 0.00
|
||
|
|
REAL TIME * 182.59 SEC
|
||
|
|
DISK USED * 6.08 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
||
|
|
|
||
|
|
|
||
|
|
IPEA shift= 0.25
|
||
|
|
|
||
|
|
Level shift= 0.30
|
||
|
|
|
||
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
||
|
|
|
||
|
|
Number of optimized states: 1 Roots: 1
|
||
|
|
Number of reference states: 1 Roots: 1
|
||
|
|
|
||
|
|
Reference symmetry: 2 Singlet
|
||
|
|
Number of electrons: 44
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 42
|
||
|
|
|
||
|
|
Reference space: 24 conf 36 CSFs
|
||
|
|
N elec internal: 5471 conf 11445 CSFs
|
||
|
|
N-1 el internal: 5256 conf 19620 CSFs
|
||
|
|
N-2 el internal: 2074 conf 14504 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 26
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
||
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
||
|
|
Number of active orbitals: 6 ( 0 3 1 2 )
|
||
|
|
Number of external orbitals: 301 ( 102 54 96 49 )
|
||
|
|
|
||
|
|
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 -551.20419494
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.76D-03
|
||
|
|
Number of N-2 electron functions: 255
|
||
|
|
Number of N-1 electron functions: 19620
|
||
|
|
|
||
|
|
Number of internal configurations: 2836
|
||
|
|
Number of singly external configurations: 1294819
|
||
|
|
Number of doubly external configurations: 2929694
|
||
|
|
Total number of contracted configurations: 4227349
|
||
|
|
Total number of uncontracted configurations: 176121631
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.36D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 202.70065094
|
||
|
|
Core energy: -643.23916583
|
||
|
|
Zeroth-order valence energy: -12.37862049
|
||
|
|
Zeroth-order total energy: -452.91713538
|
||
|
|
First-order energy: -98.28705956
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 1813157 words, CPU-Time: 0.03 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 390199 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 1.05644240 -0.01693272 -551.22112766 -0.01693272 -0.68375989 0.56D-01 0.15D+00 0.53
|
||
|
|
2 1 1 1.21130706 -0.75878370 -551.96297864 -0.74185098 -0.00058419 0.13D-03 0.15D-03 1.91
|
||
|
|
3 1 1 1.21532069 -0.76064934 -551.96484428 -0.00186564 -0.00036592 0.12D-05 0.40D-06 3.28
|
||
|
|
4 1 1 1.21551636 -0.76071135 -551.96490629 -0.00006201 -0.00001077 0.95D-08 0.70D-08 4.67
|
||
|
|
5 1 1 1.21552466 -0.76071388 -551.96490881 -0.00000252 -0.00000229 0.19D-09 0.67D-10 6.04
|
||
|
|
6 1 1 1.21552556 -0.76071414 -551.96490908 -0.00000027 -0.00000014 0.30D-11 0.17D-11 7.43
|
||
|
|
7 1 1 1.21552564 -0.76071417 -551.96490910 -0.00000002 -0.00000002 0.75D-13 0.28D-13 8.80
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
7 1 1 1.21552564 -0.69605647 -551.90025141
|
||
|
|
|
||
|
|
Energy contributions for state 1.2:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00590399 0.00314959
|
||
|
|
Space S -0.12944986 0.05693143
|
||
|
|
Space P -0.56070263 0.15544463
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 2.6%
|
||
|
|
S 9.7% 6.0%
|
||
|
|
P 0.5% 70.2% 5.5%
|
||
|
|
|
||
|
|
Initialization: 2.0%
|
||
|
|
Other: 3.5%
|
||
|
|
|
||
|
|
Total CPU: 8.8 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00314959 gnorms= 0.05693143 gnormp= 0.15544463 gnorm= 1.21552564
|
||
|
|
ecorri= -0.00590399 ecorrs= -0.12944986 ecorrp= -0.56070263 ecorr= -0.76071417
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
2222222202222/\0 0.9375254
|
||
|
|
2222222/\2222/\0 0.1622003
|
||
|
|
222222/2/2222\\0 -0.1434629
|
||
|
|
2222222002222/2\ 0.1090619
|
||
|
|
2222222//2222\\0 -0.0946420
|
||
|
|
222222/\02222/2\ 0.0906412
|
||
|
|
2222222/\2222/0\ -0.0835640
|
||
|
|
2222222022222/\0 -0.0795977
|
||
|
|
2222222002222/\2 -0.0734159
|
||
|
|
222222/\02222/\2 -0.0668288
|
||
|
|
222222//02222\2\ 0.0609256
|
||
|
|
2222220222222/\0 -0.0590296
|
||
|
|
222222/2/2222\0\ 0.0532791
|
||
|
|
|
||
|
|
|
||
|
|
RESULTS FOR STATE 1.2
|
||
|
|
=====================
|
||
|
|
|
||
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
||
|
|
|
||
|
|
Energy contributions of configuration classes
|
||
|
|
|
||
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
Internals 0.00314959 -0.00590399 0.74780931
|
||
|
|
Singles 0.05693143 -0.12944985 -0.28294928
|
||
|
|
Pairs 0.15544463 -0.56070261 -1.22557420
|
||
|
|
Total 1.21552564 -0.69605646 -0.76071417
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -551.20419494
|
||
|
|
Nuclear energy 202.70065094
|
||
|
|
Kinetic energy 551.53977234
|
||
|
|
One electron energy -1155.44734791
|
||
|
|
Two electron energy 400.78178786
|
||
|
|
Virial quotient -1.00077082
|
||
|
|
Correlation energy -0.76071417
|
||
|
|
!RSPT2 STATE 1.2 Energy -551.964909103385
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -2.63950259
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -6.70850700
|
||
|
|
|
||
|
|
!RSPT expec <1.2|H|1.2> -551.854957438470
|
||
|
|
|
||
|
|
Correlation energy -0.79101851
|
||
|
|
!RSPT3 STATE 1.2 Energy -551.995213447857
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1908.40 500 700 610 900 950 970 1001 129 960 1100
|
||
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
||
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
||
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
||
|
|
|
||
|
|
2 9 20.12 500 610 700 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 * 210.88 39.11 44.49 39.09 48.54 8.36 31.17 0.00
|
||
|
|
REAL TIME * 222.92 SEC
|
||
|
|
DISK USED * 6.08 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
RS3/aug-cc-pVTZ energy= -551.995213447857
|
||
|
|
|
||
|
|
RS3 RS3 RS3 RS3 MULTI
|
||
|
|
-551.99521345 -552.22175945 -551.99811895 -552.22215738 -551.20419494
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
Molpro calculation terminated
|