1659 lines
69 KiB
Plaintext
1659 lines
69 KiB
Plaintext
|
|
Working directory : /state/partition1/1195232/molpro.pVYtx2MV04/
|
|
Global scratch directory : /state/partition1/1195232/molpro.pVYtx2MV04/
|
|
Wavefunction directory : /home/boggio/wfu/
|
|
Main file repository : /state/partition1/1195232/molpro.pVYtx2MV04/
|
|
|
|
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= 0.00 sec
|
|
***,thiophene, CASPT3(6,5)/aug-cc-pVTZ 1A1 and triplet 1A1,2A1 calculation
|
|
memory,2000,m
|
|
file,2,thiophene_sa3cas5_avtz_3a1.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,11,4,7,2
|
|
closed,11,1,7,0
|
|
wf,44,1,0
|
|
wf,44,1,2
|
|
state,2
|
|
canonical
|
|
print,orbitals,civector}
|
|
|
|
{RS3,shift=0.3
|
|
wf,44,1,0}
|
|
|
|
{RS3,shift=0.3
|
|
wf,44,1,2}
|
|
|
|
{RS3,shift=0.3
|
|
wf,44,1,2
|
|
state,1,2}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,44,1,0}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,44,1,2}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,44,1,2
|
|
state,1,2}
|
|
Commands initialized (810), CPU time= 0.01 sec, 661 directives.
|
|
Default parameters read. Elapsed time= 0.10 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(6,5)/aug-cc-pVTZ 1A1 and triplet 1A1,2A1 calculation
|
|
64 bit serial version DATE: 13-Jan-22 TIME: 22:05:47
|
|
**********************************************************************************************************************************
|
|
|
|
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_sa3cas5_avtz_3a1.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(2:3) = 0.00000000 0.00000000
|
|
_DMY(2:3) = 0.00000000 0.00000000
|
|
_DMZ(1:3) = -0.41007060 -0.48324092 0.77593226
|
|
_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(1:3) = -551.42260005 -551.23988645 -551.17433424
|
|
_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(1:3) = -0.00000000 -0.00000000 -0.00000000
|
|
_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
|
|
_DMZ_CC(1:3) = 1.64957174 1.64957174 1.64957174
|
|
_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
|
|
_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
|
|
_DMZ_NUC(1:3) = -3.66244872 -3.66244872 -3.66244872
|
|
_TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000
|
|
_TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000
|
|
_TRDMZ(1:3) = -0.00000000 -0.00000000 -0.40846997
|
|
|
|
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 * 0.14 0.01
|
|
REAL TIME * 0.20 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: 6.76 SEC, REAL TIME: 9.14 SEC
|
|
SORT2 READ 359884100. AND WROTE 363026605. INTEGRALS IN 8153 RECORDS. CPU TIME: 4.17 SEC, REAL TIME: 5.52 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 * 31.35 31.22 0.01
|
|
REAL TIME * 37.19 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: 5 ( 0 3 0 2 )
|
|
Number of external orbitals: 302 ( 102 54 97 49 )
|
|
|
|
State symmetry 1
|
|
|
|
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
|
|
Number of states: 1
|
|
Number of CSFs: 28 (52 determinants, 100 intermediate states)
|
|
|
|
State symmetry 2
|
|
|
|
Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=1
|
|
Number of states: 2
|
|
Number of CSFs: 21 (24 determinants, 50 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: 0.33333
|
|
Weight factors for state symmetry 2: 0.33333 0.33333
|
|
|
|
Number of orbital rotations: 2118 ( 3 closed/active, 1855 closed/virtual, 0 active/active, 260 active/virtual )
|
|
Total number of variables: 2218
|
|
|
|
Second-order MCSCF: L-BFGS accelerated
|
|
|
|
ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
|
|
1 4 4 0 -551.27894025 -551.27894025 0.00000000 0.00000001 0.00000000 0.00000000 0.30E-07 4.41
|
|
|
|
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.13E-08)
|
|
Final energy: -551.27894025
|
|
|
|
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 1.00009
|
|
3.1 2.00000 0.00000 3 1 s 1.00046
|
|
4.1 2.00000 0.00000 5 2 s 0.99853
|
|
5.1 2.00000 0.00000 5 1 pz 0.99787
|
|
6.1 2.00000 0.00000 1 2 s 0.53973 3 2 s 0.51936 5 3 s 0.43780
|
|
7.1 2.00000 0.00000 1 1 pz 0.28536 3 2 s -0.64796 5 3 s 0.62927
|
|
8.1 2.00000 0.00000 1 2 s 0.55164 1 1 py 0.30106 3 1 pz 0.26730 3 1 py 0.33787
|
|
5 3 s -0.41663 6 1 s 0.52929
|
|
9.1 2.00000 0.00000 1 1 py -0.38721 3 1 pz 0.51788 6 1 s -0.37352 8 1 s -0.54139
|
|
10.1 2.00000 0.00000 1 1 pz -0.38567 1 1 py -0.26485 3 1 py 0.78653 6 1 s -0.43106
|
|
8 1 s 0.36568
|
|
11.1 2.00000 0.00000 1 1 pz -0.36541 3 1 pz 0.32623 5 3 s 0.25226 5 2 pz 0.74932
|
|
8 1 s -0.31939
|
|
1.2 2.00000 0.00000 5 1 px 0.99885
|
|
2.2 1.00000 0.00000 1 1 px 0.49213 3 1 px 0.46508 5 2 px 0.44469
|
|
3.2 1.00000 0.00000 3 1 px -0.52536 5 2 px 0.77916
|
|
4.2 1.00000 0.00000 1 1 px 0.73940 3 1 px -0.49003 5 2 px -0.48452
|
|
1.3 2.00000 0.00000 1 1 s 1.00048
|
|
2.3 2.00000 0.00000 3 1 s 0.99990
|
|
3.3 2.00000 0.00000 5 1 py 0.99505
|
|
4.3 2.00000 0.00000 1 2 s 0.74917 3 2 s 0.47260 6 1 s 0.30804
|
|
5.3 2.00000 0.00000 1 2 s 0.30002 1 1 pz 0.41017 3 2 s -0.53865 5 2 py 0.30880
|
|
6 1 s 0.36955 8 1 s -0.48023 8 3 s 0.31838
|
|
6.3 2.00000 0.00000 1 1 py -0.56902 1 1 pz -0.28284 3 1 pz 0.52263 6 1 s -0.55988
|
|
8 1 s -0.47771 8 3 s 0.31316
|
|
7.3 2.00000 0.00000 1 5 s -0.41204 1 1 py -0.37315 1 1 pz 0.42639 3 4 s 0.25901
|
|
3 5 s 0.59424 3 1 pz -0.37280 5 2 py 0.57967 6 1 s -0.36928
|
|
8 1 s 0.45160
|
|
1.4 1.00000 0.00000 1 1 px 0.72403 3 1 px 0.46364
|
|
2.4 1.00000 0.00000 1 1 px -0.54390 3 1 px 0.87143 3 3 px 0.30056 3 4 px 0.30212
|
|
|
|
|
|
CI Coefficients of symmetry 1 (Singlet)
|
|
=======================================
|
|
|
|
220 20 0.96407011
|
|
222 00 -0.14234853
|
|
202 20 -0.07181241
|
|
220 02 -0.07068165
|
|
b2a ab -0.06385155
|
|
a2b ba -0.06385155
|
|
2ab ba 0.06318960
|
|
2ba ab 0.06318960
|
|
200 22 -0.05408831
|
|
2ab ab -0.05279096
|
|
2ba ba -0.05279096
|
|
b2b aa 0.05176337
|
|
a2a bb 0.05176337
|
|
|
|
Energy: -551.42260005
|
|
|
|
|
|
CI Coefficients of symmetry 1 (Triplet)
|
|
=======================================
|
|
|
|
2aa 20 0.81969884 -0.53247124
|
|
220 aa 0.47528462 0.71489133
|
|
a2a 20 -0.20441252 -0.40808355
|
|
a2a ba 0.10710766 0.02076070
|
|
2aa ab 0.06019840 0.10257299
|
|
2ab aa -0.10032077 0.00297139
|
|
2aa 02 -0.09467808 0.02797364
|
|
202 aa -0.04996680 -0.08132326
|
|
2aa ba -0.02366293 -0.07059202
|
|
2ba aa 0.06378530 -0.03495235
|
|
a2a ab -0.06245821 -0.00420539
|
|
ba2 aa 0.05947292 -0.00576411
|
|
b2a aa -0.05840800 -0.02304835
|
|
022 aa -0.04653958 -0.05591747
|
|
a2a 02 0.05581221 0.05485496
|
|
aa2 ba -0.02756313 0.05370055
|
|
|
|
Energy: -551.23988645 -551.17433424
|
|
|
|
|
|
Results for state 1.1 Singlet
|
|
=============================
|
|
!MCSCF STATE 1.1 Singlet Energy -551.422600050261
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.29977521
|
|
One electron energy -1159.16195574
|
|
Two electron energy 405.03870475
|
|
Virial ratio 2.00022279
|
|
|
|
!MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -0.41007060
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.04222722
|
|
|
|
Results for state 1.1 Triplet
|
|
=============================
|
|
!MCSCF STATE 1.1 Triplet Energy -551.239886451491
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.51967118
|
|
One electron energy -1158.59537293
|
|
Two electron energy 404.65483554
|
|
Virial ratio 1.99949270
|
|
|
|
!MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -0.48324091
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.22819544
|
|
|
|
Results for state 2.1 Triplet
|
|
=============================
|
|
!MCSCF STATE 2.1 Triplet Energy -551.174334242280
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.40413455
|
|
One electron energy -1158.08954806
|
|
Two electron energy 404.21456287
|
|
Virial ratio 1.99958325
|
|
|
|
!MCSCF STATE 2.1 Triplet Dipole moment 0.00000000 0.00000000 0.77593225
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.97209388
|
|
|
|
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 Singlet|DMZ|1.1 Singlet> -0.410070595797 au = -1.042227224865 Debye
|
|
!MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -0.483240914599 au = -1.228195443726 Debye
|
|
!MCSCF expec <2.1 Triplet|DMZ|2.1 Triplet> 0.775932246655 au = 1.972093879453 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -92.00683 5 1 s 1.00003
|
|
2.1 2.00000 -11.24833 1 1 s 1.00009
|
|
3.1 2.00000 -11.22185 3 1 s 1.00046
|
|
4.1 2.00000 -9.00614 5 2 s 0.99853
|
|
5.1 2.00000 -6.68622 5 1 pz 0.99787
|
|
6.1 2.00000 -1.17029 1 2 s 0.53973 3 2 s 0.51936 5 3 s 0.43780
|
|
7.1 2.00000 -0.98439 1 1 pz 0.28536 3 2 s -0.64796 5 3 s 0.62927
|
|
8.1 2.00000 -0.76458 1 2 s 0.55164 1 1 py 0.30106 3 1 pz 0.26730 3 1 py 0.33787
|
|
5 3 s -0.41663 6 1 s 0.52929
|
|
9.1 2.00000 -0.69331 1 1 py -0.38721 3 1 pz 0.51788 6 1 s -0.37352 8 1 s -0.54139
|
|
10.1 2.00000 -0.54387 1 1 pz -0.38567 1 1 py -0.26485 3 1 py 0.78653 6 1 s -0.43106
|
|
8 1 s 0.36568
|
|
11.1 2.00000 -0.48237 1 1 pz -0.36541 3 1 pz 0.32623 5 3 s 0.25226 5 2 pz 0.74932
|
|
8 1 s -0.31939
|
|
1.2 2.00000 -6.68590 5 1 px 0.99885
|
|
2.2 1.90242 -0.50077 1 1 px 0.47609 3 1 px 0.42599 5 2 px 0.51487
|
|
3.2 1.64506 -0.30775 3 1 px -0.56620 5 2 px 0.73546
|
|
4.2 0.45768 0.07107 1 1 px 0.74656 3 1 px -0.47999 5 2 px -0.48334
|
|
1.3 2.00000 -11.24835 1 1 s 1.00048
|
|
2.3 2.00000 -11.22085 3 1 s 0.99990
|
|
3.3 2.00000 -6.68683 5 1 py 0.99505
|
|
4.3 2.00000 -0.97851 1 2 s 0.74917 3 2 s 0.47260 6 1 s 0.30804
|
|
5.3 2.00000 -0.74667 1 2 s 0.30002 1 1 pz 0.41017 3 2 s -0.53865 5 2 py 0.30880
|
|
6 1 s 0.36955 8 1 s -0.48023 8 3 s 0.31838
|
|
6.3 2.00000 -0.57019 1 1 py -0.56902 1 1 pz -0.28284 3 1 pz 0.52263 6 1 s -0.55988
|
|
8 1 s -0.47771 8 3 s 0.31316
|
|
7.3 2.00000 -0.52682 1 5 s -0.41204 1 1 py -0.37315 1 1 pz 0.42639 3 4 s 0.25901
|
|
3 5 s 0.59424 3 1 pz -0.37280 5 2 py 0.57967 6 1 s -0.36928
|
|
8 1 s 0.45160
|
|
1.4 1.69003 -0.29146 1 1 px 0.73565 3 1 px 0.44464
|
|
2.4 0.30480 0.18794 1 1 px -0.52807 3 1 px 0.88128 3 3 px 0.30064 3 4 px 0.30259
|
|
|
|
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 (Singlet)
|
|
=======================================
|
|
|
|
220 20 0.96423020
|
|
222 00 -0.14234853
|
|
202 20 -0.07255243
|
|
220 02 -0.07016014
|
|
2ab ba 0.06801975
|
|
2ba ab 0.06801975
|
|
200 22 -0.06061005
|
|
a2b ba -0.05836162
|
|
b2a ab -0.05836162
|
|
2ba ba -0.05329323
|
|
2ab ab -0.05329323
|
|
a2a bb 0.05069348
|
|
b2b aa 0.05069348
|
|
|
|
Energy: -551.42260005
|
|
|
|
|
|
CI Coefficients of symmetry 1 (Triplet)
|
|
=======================================
|
|
|
|
2aa 20 0.83134290 -0.49990572
|
|
220 aa 0.47305853 0.71453716
|
|
a2a 20 -0.13148964 -0.45072769
|
|
a2a ba 0.10884766 0.02537363
|
|
2ab aa -0.10599622 -0.00363337
|
|
2aa 02 -0.09643366 0.02667627
|
|
2aa ab 0.08544407 0.09155267
|
|
202 aa -0.05586575 -0.08278952
|
|
2ba aa 0.07290459 -0.02646138
|
|
2aa ba -0.05235244 -0.06145792
|
|
a2a ab -0.06105337 -0.00642149
|
|
b2a aa -0.06021145 -0.03618038
|
|
ba2 aa 0.05674602 -0.00825097
|
|
a2a 02 0.04410913 0.05645595
|
|
022 aa -0.03841454 -0.05409703
|
|
aa2 ba -0.02742090 0.05334477
|
|
|
|
Energy: -551.23988645 -551.17433424
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1900.36 500 700 610 900 950 970 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 * 39.24 7.89 31.22 0.01
|
|
REAL TIME * 45.91 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: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 25 conf 28 CSFs
|
|
N elec internal: 1170 conf 1725 CSFs
|
|
N-1 el internal: 2151 conf 5475 CSFs
|
|
N-2 el internal: 1930 conf 7815 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: 8
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
|
Number of external orbitals: 302 ( 102 54 97 49 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 2.76 sec, npass= 1 Memory used: 3.61 MW
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -551.42260005
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.36D-02
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 5475
|
|
|
|
Number of internal configurations: 679
|
|
Number of singly external configurations: 327600
|
|
Number of doubly external configurations: 2596290
|
|
Total number of contracted configurations: 2924569
|
|
Total number of uncontracted configurations: 94354367
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.13D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23869958
|
|
Zeroth-order valence energy: -17.20778558
|
|
Zeroth-order total energy: -457.74583421
|
|
First-order energy: -93.67676584
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.02 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 303777 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 1.04871390 -0.01461417 -551.43721422 -0.01461417 -0.71318316 0.49D-01 0.17D+00 4.11
|
|
2 1 1 1.21936604 -0.77790166 -552.20050171 -0.76328749 0.00120392 0.56D-04 0.83D-04 4.47
|
|
3 1 1 1.21805876 -0.77780309 -552.20040314 0.00009857 -0.00018091 0.29D-06 0.90D-07 4.84
|
|
4 1 1 1.21813665 -0.77782714 -552.20042720 -0.00002405 0.00000326 0.59D-09 0.79D-09 5.21
|
|
5 1 1 1.21813448 -0.77782649 -552.20042654 0.00000065 -0.00000049 0.59D-11 0.16D-11 5.57
|
|
6 1 1 1.21813462 -0.77782654 -552.20042659 -0.00000004 0.00000001 0.18D-13 0.25D-13 5.95
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.21813462 -0.71238615 -552.13498620
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00216817 0.00104683
|
|
Space S -0.10527305 0.04750706
|
|
Space P -0.60494493 0.16958072
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.5%
|
|
S 2.4% 1.3%
|
|
P 0.3% 19.7% 5.2%
|
|
|
|
Initialization: 67.7%
|
|
Other: 2.9%
|
|
|
|
Total CPU: 6.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00104683 gnorms= 0.04750706 gnormp= 0.16958072 gnorm= 1.21813462
|
|
ecorri= -0.00216817 ecorrs= -0.10527305 ecorrp= -0.60494493 ecorr= -0.77782654
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222220222220 0.9642302
|
|
222222222222200 -0.1423484
|
|
2222222/\2222/\ -0.1213131
|
|
222222/2/2222\\ 0.0878036
|
|
222222202222220 -0.0725523
|
|
222222220222202 -0.0701599
|
|
222222/2\2222/\ 0.0660297
|
|
222222200222222 -0.0606100
|
|
222222/\0222222 -0.0537923
|
|
|
|
|
|
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 0.00104683 -0.00216817 0.77309185
|
|
Singles 0.04750706 -0.10527305 -0.22988704
|
|
Pairs 0.16958072 -0.60494492 -1.32103134
|
|
Total 1.21813462 -0.71238614 -0.77782654
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.42260005
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.65863747
|
|
One electron energy -1158.64504208
|
|
Two electron energy 403.74396455
|
|
Virial quotient -1.00098211
|
|
Correlation energy -0.77782654
|
|
!RSPT2 STATE 1.1 Energy -552.200426586195
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.33713245
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.85684909
|
|
|
|
!RSPT expec <1.1|H|1.1> -552.080920731260
|
|
|
|
Correlation energy -0.80192321
|
|
!RSPT3 STATE 1.1 Energy -552.224523257169
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1900.36 500 700 610 900 950 970 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 * 57.92 18.67 7.89 31.22 0.01
|
|
REAL TIME * 65.78 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 Triplet
|
|
Number of electrons: 44
|
|
Maximum number of shells: 4
|
|
Maximum number of spin couplings: 28
|
|
|
|
Reference space: 15 conf 21 CSFs
|
|
N elec internal: 1110 conf 2220 CSFs
|
|
N-1 el internal: 2031 conf 8499 CSFs
|
|
N-2 el internal: 1290 conf 12125 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: 8
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
|
Number of external orbitals: 302 ( 102 54 97 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: 9
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -551.23988645
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-01
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 8499
|
|
|
|
Number of internal configurations: 850
|
|
Number of singly external configurations: 506826
|
|
Number of doubly external configurations: 2596290
|
|
Total number of contracted configurations: 3103966
|
|
Total number of uncontracted configurations: 146218384
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23869958
|
|
Zeroth-order valence energy: -16.72855335
|
|
Zeroth-order total energy: -457.26660199
|
|
First-order energy: -93.97328446
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 627771 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 308892 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 1.05927719 -0.01778316 -551.25766961 -0.01778316 -0.72860876 0.59D-01 0.18D+00 0.19
|
|
2 1 1 1.23620508 -0.79900080 -552.03888725 -0.78121765 0.00096579 0.80D-04 0.79D-04 0.69
|
|
3 1 1 1.23546831 -0.79907005 -552.03895650 -0.00006925 -0.00015390 0.53D-06 0.19D-06 1.19
|
|
4 1 1 1.23556694 -0.79910056 -552.03898701 -0.00003051 0.00000366 0.36D-08 0.22D-08 1.68
|
|
5 1 1 1.23556552 -0.79910014 -552.03898659 0.00000042 -0.00000062 0.51D-10 0.17D-10 2.18
|
|
6 1 1 1.23556579 -0.79910022 -552.03898667 -0.00000008 0.00000002 0.63D-12 0.29D-12 2.68
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23556579 -0.72843048 -551.96831693
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00166115 0.00085528
|
|
Space S -0.11066961 0.05808095
|
|
Space P -0.61609973 0.17662956
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.1%
|
|
S 7.5% 7.5%
|
|
P 0.7% 61.6% 11.9%
|
|
|
|
Initialization: 4.1%
|
|
Other: 5.6%
|
|
|
|
Total CPU: 2.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00085528 gnorms= 0.05808095 gnormp= 0.17662956 gnorm= 1.23556579
|
|
ecorri= -0.00166115 ecorrs= -0.11066961 ecorrp= -0.61609973 ecorr= -0.79910022
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222//222220 0.8313430
|
|
2222222202222// 0.4730584
|
|
222222/2/222220 -0.1314895
|
|
2222222/\2222// -0.1265019
|
|
222222/2/2222\/ 0.1083857
|
|
2222222//2222/\ 0.0986622
|
|
2222222//222202 -0.0964332
|
|
222222/2/2222/\ -0.0704984
|
|
222222/\22222// -0.0583238
|
|
2222222022222// -0.0558654
|
|
222222/2\2222// 0.0513561
|
|
|
|
|
|
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 0.00085528 -0.00166115 0.79545559
|
|
Singles 0.05808095 -0.11066960 -0.24281275
|
|
Pairs 0.17662956 -0.61609972 -1.35174305
|
|
Total 1.23556579 -0.72843047 -0.79910022
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.23988645
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.93272207
|
|
One electron energy -1158.21323762
|
|
Two electron energy 403.47360001
|
|
Virial quotient -1.00019253
|
|
Correlation energy -0.79910022
|
|
!RSPT2 STATE 1.1 Energy -552.038986671650
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.39377502
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.00081071
|
|
|
|
!RSPT expec <1.1|H|1.1> -551.894362591771
|
|
|
|
Correlation energy -0.80864832
|
|
!RSPT3 STATE 1.1 Energy -552.048534772018
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1900.36 500 700 610 900 950 970 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 * 75.31 17.38 18.67 7.89 31.22 0.01
|
|
REAL TIME * 84.04 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: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 1 Triplet
|
|
Number of electrons: 44
|
|
Maximum number of shells: 4
|
|
Maximum number of spin couplings: 28
|
|
|
|
Reference space: 15 conf 21 CSFs
|
|
N elec internal: 1110 conf 2220 CSFs
|
|
N-1 el internal: 2031 conf 8499 CSFs
|
|
N-2 el internal: 1290 conf 12125 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: 8
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
|
Number of external orbitals: 302 ( 102 54 97 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: 9
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -551.17433424
|
|
1 -551.23988645
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.34D-01
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 8499
|
|
|
|
Number of internal configurations: 850
|
|
Number of singly external configurations: 506826
|
|
Number of doubly external configurations: 2596290
|
|
Total number of contracted configurations: 3103966
|
|
Total number of uncontracted configurations: 146218384
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.29D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23869958
|
|
Zeroth-order valence energy: -16.50556497
|
|
Zeroth-order total energy: -457.04361361
|
|
First-order energy: -94.13072064
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 627771 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 308892 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.07375033 -0.02212510 -551.19645934 -0.02212510 -0.75109646 0.74D-01 0.18D+00 0.23
|
|
2 1 2 1.25058442 -0.82342110 -551.99775534 -0.80129600 0.00190727 0.28D-03 0.17D-03 0.73
|
|
3 1 2 1.24956078 -0.82379366 -551.99812790 -0.00037257 -0.00030124 0.34D-05 0.17D-05 1.22
|
|
4 1 2 1.24985223 -0.82388588 -551.99822013 -0.00009222 0.00001694 0.10D-06 0.20D-07 1.72
|
|
5 1 2 1.24984659 -0.82388427 -551.99821851 0.00000162 -0.00000256 0.24D-08 0.66D-09 2.21
|
|
6 1 2 1.24984839 -0.82388481 -551.99821905 -0.00000054 0.00000026 0.95D-10 0.14D-10 2.71
|
|
7 1 2 1.24984836 -0.82388480 -551.99821904 0.00000001 -0.00000005 0.25D-11 0.51D-12 3.20
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.24984836 -0.74893029 -551.92326453
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00187745 0.00100232
|
|
Space S -0.12704959 0.07089834
|
|
Space P -0.62000325 0.17794771
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.9%
|
|
S 6.9% 7.2%
|
|
P 0.6% 62.2% 11.9%
|
|
|
|
Initialization: 3.8%
|
|
Other: 5.6%
|
|
|
|
Total CPU: 3.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00100232 gnorms= 0.07089834 gnormp= 0.17794771 gnorm= 1.24984836
|
|
ecorri= -0.00187745 ecorrs= -0.12704959 ecorrp= -0.62000325 ecorr= -0.82388480
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222// 0.7145373
|
|
2222222//222220 -0.4999057
|
|
222222/2/222220 -0.4507275
|
|
2222222//2222/\ 0.1057158
|
|
2222222022222// -0.0827894
|
|
222222/2/222202 0.0564561
|
|
222222//22222\/ 0.0554358
|
|
2222220222222// -0.0540971
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00100232 -0.00187745 0.81975410
|
|
Singles 0.07089834 -0.12704960 -0.27952997
|
|
Pairs 0.17794771 -0.62000325 -1.36410894
|
|
Total 1.24984836 -0.74893029 -0.82388480
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.17433424
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.84040080
|
|
One electron energy -1157.74640407
|
|
Two electron energy 403.04753408
|
|
Virial quotient -1.00028599
|
|
Correlation energy -0.82388480
|
|
!RSPT2 STATE 2.1 Energy -551.998219044224
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.60088165
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.52718878
|
|
|
|
!RSPT expec <2.1|H|2.1> -551.836253359061
|
|
|
|
Correlation energy -0.82729855
|
|
!RSPT3 STATE 2.1 Energy -552.001632793514
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1900.36 500 700 610 900 950 970 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 * 93.27 17.97 17.38 18.67 7.89 31.22 0.01
|
|
REAL TIME * 102.93 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: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 25 conf 28 CSFs
|
|
N elec internal: 1170 conf 1725 CSFs
|
|
N-1 el internal: 2151 conf 5475 CSFs
|
|
N-2 el internal: 1930 conf 7815 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: 8
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
|
Number of external orbitals: 302 ( 102 54 97 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 -551.42260005
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.36D-02
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 5475
|
|
|
|
Number of internal configurations: 679
|
|
Number of singly external configurations: 327600
|
|
Number of doubly external configurations: 2596290
|
|
Total number of contracted configurations: 2924569
|
|
Total number of uncontracted configurations: 94354367
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.13D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23869958
|
|
Zeroth-order valence energy: -10.77586250
|
|
Zeroth-order total energy: -451.31391113
|
|
First-order energy: -100.10868892
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 303777 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 1.04657131 -0.01397139 -551.43657144 -0.01397139 -0.71027415 0.47D-01 0.17D+00 0.20
|
|
2 1 1 1.21654425 -0.77424773 -552.19684778 -0.76027634 0.00113500 0.44D-04 0.78D-04 0.57
|
|
3 1 1 1.21527879 -0.77414473 -552.19674478 0.00010300 -0.00017039 0.24D-06 0.77D-07 0.94
|
|
4 1 1 1.21535160 -0.77416718 -552.19676723 -0.00002245 0.00000284 0.42D-09 0.67D-09 1.30
|
|
5 1 1 1.21534969 -0.77416661 -552.19676666 0.00000057 -0.00000044 0.45D-11 0.13D-11 1.67
|
|
6 1 1 1.21534981 -0.77416664 -552.19676669 -0.00000003 0.00000001 0.12D-13 0.20D-13 2.04
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.21534981 -0.70956170 -552.13216175
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00212771 0.00100396
|
|
Space S -0.10344575 0.04551512
|
|
Space P -0.60398823 0.16883073
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.5%
|
|
S 6.9% 3.9%
|
|
P 1.0% 57.4% 14.7%
|
|
|
|
Initialization: 5.9%
|
|
Other: 8.8%
|
|
|
|
Total CPU: 2.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00100396 gnorms= 0.04551512 gnormp= 0.16883073 gnorm= 1.21534981
|
|
ecorri= -0.00212771 ecorrs= -0.10344575 ecorrp= -0.60398823 ecorr= -0.77416664
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222220222220 0.9642302
|
|
222222222222200 -0.1423484
|
|
2222222/\2222/\ -0.1213131
|
|
222222/2/2222\\ 0.0878036
|
|
222222202222220 -0.0725523
|
|
222222220222202 -0.0701599
|
|
222222/2\2222/\ 0.0660297
|
|
222222200222222 -0.0606100
|
|
222222/\0222222 -0.0537923
|
|
|
|
|
|
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 0.00100396 -0.00212771 0.76952376
|
|
Singles 0.04551512 -0.10344575 -0.22572879
|
|
Pairs 0.16883073 -0.60398823 -1.31796161
|
|
Total 1.21534981 -0.70956169 -0.77416664
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.42260005
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.66629497
|
|
One electron energy -1158.67689793
|
|
Two electron energy 403.77948030
|
|
Virial quotient -1.00096158
|
|
Correlation energy -0.77416664
|
|
!RSPT2 STATE 1.1 Energy -552.196766689904
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.34888048
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.88670765
|
|
|
|
!RSPT expec <1.1|H|1.1> -552.082128678441
|
|
|
|
Correlation energy -0.80155799
|
|
!RSPT3 STATE 1.1 Energy -552.224158036871
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1900.36 500 700 610 900 950 970 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 * 108.01 14.74 17.97 17.38 18.67 7.89 31.22 0.01
|
|
REAL TIME * 118.48 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 Triplet
|
|
Number of electrons: 44
|
|
Maximum number of shells: 4
|
|
Maximum number of spin couplings: 28
|
|
|
|
Reference space: 15 conf 21 CSFs
|
|
N elec internal: 1110 conf 2220 CSFs
|
|
N-1 el internal: 2031 conf 8499 CSFs
|
|
N-2 el internal: 1290 conf 12125 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: 8
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
|
Number of external orbitals: 302 ( 102 54 97 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: 9
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -551.23988645
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-01
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 8499
|
|
|
|
Number of internal configurations: 850
|
|
Number of singly external configurations: 506826
|
|
Number of doubly external configurations: 2596290
|
|
Total number of contracted configurations: 3103966
|
|
Total number of uncontracted configurations: 146218384
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23869958
|
|
Zeroth-order valence energy: -10.60459925
|
|
Zeroth-order total energy: -451.14264788
|
|
First-order energy: -100.09723857
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 627771 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 308892 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 1.04705892 -0.01411768 -551.25400413 -0.01411768 -0.71286811 0.47D-01 0.17D+00 0.20
|
|
2 1 1 1.21946040 -0.77846816 -552.01835461 -0.76435048 0.00080578 0.47D-04 0.58D-04 0.69
|
|
3 1 1 1.21881838 -0.77850735 -552.01839380 -0.00003919 -0.00011321 0.20D-06 0.93D-07 1.18
|
|
4 1 1 1.21889968 -0.77853224 -552.01841869 -0.00002490 0.00000207 0.69D-09 0.69D-09 1.69
|
|
5 1 1 1.21889871 -0.77853195 -552.01841840 0.00000029 -0.00000032 0.68D-11 0.25D-11 2.18
|
|
6 1 1 1.21889886 -0.77853200 -552.01841845 -0.00000005 0.00000001 0.31D-13 0.37D-13 2.67
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.21889886 -0.71286234 -551.95274879
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00152626 0.00071513
|
|
Space S -0.10110189 0.04623755
|
|
Space P -0.61023419 0.17194617
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.7%
|
|
S 6.7% 7.5%
|
|
P 0.7% 62.2% 11.6%
|
|
|
|
Initialization: 4.5%
|
|
Other: 6.0%
|
|
|
|
Total CPU: 2.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00071513 gnorms= 0.04623755 gnormp= 0.17194617 gnorm= 1.21889886
|
|
ecorri= -0.00152626 ecorrs= -0.10110189 ecorrp= -0.61023419 ecorr= -0.77853200
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222//222220 0.8313430
|
|
2222222202222// 0.4730584
|
|
222222/2/222220 -0.1314895
|
|
2222222/\2222// -0.1265019
|
|
222222/2/2222\/ 0.1083857
|
|
2222222//2222/\ 0.0986622
|
|
2222222//222202 -0.0964332
|
|
222222/2/2222/\ -0.0704984
|
|
222222/\22222// -0.0583238
|
|
2222222022222// -0.0558654
|
|
222222/2\2222// 0.0513561
|
|
|
|
|
|
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 0.00071513 -0.00152626 0.77519825
|
|
Singles 0.04623755 -0.10110189 -0.22083101
|
|
Pairs 0.17194617 -0.61023418 -1.33289925
|
|
Total 1.21889886 -0.71286233 -0.77853200
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.23988645
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.92943409
|
|
One electron energy -1158.24585361
|
|
Two electron energy 403.52678421
|
|
Virial quotient -1.00016122
|
|
Correlation energy -0.77853200
|
|
!RSPT2 STATE 1.1 Energy -552.018418449583
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.40836404
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.03788988
|
|
|
|
!RSPT expec <1.1|H|1.1> -551.900553961149
|
|
|
|
Correlation energy -0.80528687
|
|
!RSPT3 STATE 1.1 Energy -552.045173322392
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1900.36 500 700 610 900 950 970 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 RS3 MULTI INT RESTART
|
|
CPU TIMES * 125.39 17.38 14.74 17.97 17.38 18.67 7.89 31.22 0.01
|
|
REAL TIME * 136.73 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: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 1 Triplet
|
|
Number of electrons: 44
|
|
Maximum number of shells: 4
|
|
Maximum number of spin couplings: 28
|
|
|
|
Reference space: 15 conf 21 CSFs
|
|
N elec internal: 1110 conf 2220 CSFs
|
|
N-1 el internal: 2031 conf 8499 CSFs
|
|
N-2 el internal: 1290 conf 12125 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: 8
|
|
|
|
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
|
Number of external orbitals: 302 ( 102 54 97 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: 9
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -551.17433424
|
|
1 -551.23988645
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.34D-01
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 8499
|
|
|
|
Number of internal configurations: 850
|
|
Number of singly external configurations: 506826
|
|
Number of doubly external configurations: 2596290
|
|
Total number of contracted configurations: 3103966
|
|
Total number of uncontracted configurations: 146218384
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.29D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23869958
|
|
Zeroth-order valence energy: -10.41014808
|
|
Zeroth-order total energy: -450.94819671
|
|
First-order energy: -100.22613753
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 627771 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 308892 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.05537556 -0.01661267 -551.19094691 -0.01661267 -0.73168716 0.55D-01 0.17D+00 0.22
|
|
2 1 2 1.22809284 -0.79793125 -551.97226549 -0.78131858 0.00149674 0.14D-03 0.12D-03 0.71
|
|
3 1 2 1.22714086 -0.79816720 -551.97250144 -0.00023595 -0.00019635 0.58D-06 0.66D-06 1.20
|
|
4 1 2 1.22738636 -0.79824300 -551.97257724 -0.00007580 0.00000821 0.85D-08 0.32D-08 1.69
|
|
5 1 2 1.22738153 -0.79824157 -551.97257581 0.00000143 -0.00000088 0.50D-10 0.58D-10 2.20
|
|
6 1 2 1.22738266 -0.79824191 -551.97257615 -0.00000034 0.00000006 0.10D-11 0.38D-12 2.68
|
|
7 1 2 1.22738262 -0.79824190 -551.97257614 0.00000001 -0.00000001 0.77D-14 0.74D-14 3.17
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.22738262 -0.73002711 -551.90436135
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00170766 0.00082139
|
|
Space S -0.11471393 0.05372563
|
|
Space P -0.61360552 0.17283561
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.6%
|
|
S 7.3% 7.3%
|
|
P 0.6% 62.5% 11.7%
|
|
|
|
Initialization: 3.8%
|
|
Other: 5.4%
|
|
|
|
Total CPU: 3.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00082139 gnorms= 0.05372563 gnormp= 0.17283561 gnorm= 1.22738262
|
|
ecorri= -0.00170766 ecorrs= -0.11471393 ecorrp= -0.61360552 ecorr= -0.79824190
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222// 0.7145373
|
|
2222222//222220 -0.4999057
|
|
222222/2/222220 -0.4507275
|
|
2222222//2222/\ 0.1057158
|
|
2222222022222// -0.0827894
|
|
222222/2/222202 0.0564561
|
|
222222//22222\/ 0.0554358
|
|
2222220222222// -0.0540971
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00082139 -0.00170766 0.79450744
|
|
Singles 0.05372563 -0.11471393 -0.25086592
|
|
Pairs 0.17283561 -0.61360552 -1.34188341
|
|
Total 1.22738262 -0.73002710 -0.79824190
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.17433424
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.84747289
|
|
One electron energy -1157.80644937
|
|
Two electron energy 403.13322229
|
|
Virial quotient -1.00022670
|
|
Correlation energy -0.79824190
|
|
!RSPT2 STATE 2.1 Energy -551.972576138226
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.63294114
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.60867055
|
|
|
|
!RSPT expec <2.1|H|2.1> -551.844483423140
|
|
|
|
Correlation energy -0.82252946
|
|
!RSPT3 STATE 2.1 Energy -551.996863706575
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1900.36 500 700 610 900 950 970 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 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 143.23 17.84 17.38 14.74 17.97 17.38 18.67 7.89 31.22 0.01
|
|
REAL TIME * 155.52 SEC
|
|
DISK USED * 6.08 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -551.996863706575
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-551.99686371 -552.04517332 -552.22415804 -552.00163279 -552.04853477 -552.22452326 -551.17433424
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|