1663 lines
70 KiB
Plaintext
1663 lines
70 KiB
Plaintext
|
|
Working directory : /state/partition1/1195231/molpro.BWsADPR7Zv/
|
|
Global scratch directory : /state/partition1/1195231/molpro.BWsADPR7Zv/
|
|
Wavefunction directory : /home/boggio/wfu/
|
|
Main file repository : /state/partition1/1195231/molpro.BWsADPR7Zv/
|
|
|
|
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 1A1,2A1,3A1 calculation
|
|
memory,2000,m
|
|
file,2,thiophene_sa3cas5_avtz_a1.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
|
|
state,3
|
|
canonical
|
|
print,orbitals,civector}
|
|
|
|
{RS3,shift=0.3
|
|
wf,44,1,0}
|
|
|
|
{RS3,shift=0.3
|
|
wf,44,1,0
|
|
state,1,2}
|
|
|
|
{RS3,shift=0.3
|
|
wf,44,1,0
|
|
state,1,3}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,44,1,0}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,44,1,0
|
|
state,1,2}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,44,1,0
|
|
state,1,3}
|
|
Commands initialized (810), CPU time= 0.00 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 1A1,2A1,3A1 calculation
|
|
64 bit serial version DATE: 13-Jan-22 TIME: 22:02:02
|
|
**********************************************************************************************************************************
|
|
|
|
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_a1.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) = -0.42272829 -0.30197306 0.14414834
|
|
_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) = -551.42419760 -551.19958251 -551.11962538
|
|
_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) = 1.70651702 1.70651702 1.70651702
|
|
_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) = 0.84885462 1.39280192 0.61289088
|
|
|
|
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 0.01
|
|
REAL TIME * 0.19 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: 6.78 SEC, REAL TIME: 9.16 SEC
|
|
SORT2 READ 359884100. AND WROTE 363026605. INTEGRALS IN 8153 RECORDS. CPU TIME: 4.12 SEC, REAL TIME: 5.50 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 * 31.26 31.14 0.01
|
|
REAL TIME * 37.21 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: 3
|
|
Number of CSFs: 28 (52 determinants, 100 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 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: 2274
|
|
|
|
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 2 0 -551.24780183 -551.24780183 0.00000000 0.00000003 0.00000001 0.00000000 0.45E-07 4.41
|
|
|
|
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.23E-08)
|
|
Final energy: -551.24780183
|
|
|
|
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 0.99932
|
|
3.1 2.00000 0.00000 3 1 s 0.99974
|
|
4.1 2.00000 0.00000 5 2 s 0.99850
|
|
5.1 2.00000 0.00000 5 1 pz 0.99774
|
|
6.1 2.00000 0.00000 1 2 s 0.53695 3 2 s 0.53181 5 3 s 0.42580
|
|
7.1 2.00000 0.00000 1 1 pz 0.28259 3 2 s -0.64180 5 3 s 0.63129
|
|
8.1 2.00000 0.00000 1 2 s 0.55016 1 1 py 0.29300 3 1 pz 0.27753 3 1 py 0.34206
|
|
5 3 s -0.41882 6 1 s 0.51874
|
|
9.1 2.00000 0.00000 1 1 py -0.38391 3 1 pz 0.51785 6 1 s -0.37462 8 1 s -0.54612
|
|
10.1 2.00000 0.00000 1 1 pz -0.37906 1 1 py -0.27492 3 1 py 0.78441 6 1 s -0.44195
|
|
8 1 s 0.36471
|
|
11.1 2.00000 0.00000 1 1 pz -0.36655 3 1 pz 0.32179 5 3 s 0.26176 5 2 pz 0.74961
|
|
8 1 s -0.30867
|
|
1.2 2.00000 0.00000 5 1 px 0.99896
|
|
2.2 1.00000 0.00000 1 1 px 0.41307 3 1 px 0.47560 5 2 px 0.53431
|
|
3.2 1.00000 0.00000 3 1 px -0.56486 5 2 px 0.74181
|
|
4.2 1.00000 0.00000 1 1 px 0.83009 3 1 px -0.40321 5 2 px -0.36538
|
|
1.3 2.00000 0.00000 1 1 s 0.99978
|
|
2.3 2.00000 0.00000 3 1 s 0.99926
|
|
3.3 2.00000 0.00000 5 1 py 0.99490
|
|
4.3 2.00000 0.00000 1 2 s 0.74441 3 2 s 0.48066 6 1 s 0.30221
|
|
5.3 2.00000 0.00000 1 2 s 0.31311 1 1 pz 0.40142 3 2 s -0.53431 5 2 py 0.30671
|
|
6 1 s 0.37137 8 1 s -0.48551 8 3 s 0.32513
|
|
6.3 2.00000 0.00000 1 1 py -0.54724 1 1 pz -0.30728 3 1 pz 0.54320 6 1 s -0.54194
|
|
8 1 s -0.49807 8 3 s 0.32055
|
|
7.3 2.00000 0.00000 1 5 s -0.41626 1 1 py -0.40386 1 1 pz 0.41354 3 5 s 0.58870
|
|
3 1 pz -0.34385 5 2 py 0.58735 6 1 s -0.39530 8 1 s 0.42201
|
|
1.4 1.00000 0.00000 1 1 px 0.75884 3 1 px 0.41932
|
|
2.4 1.00000 0.00000 1 1 px -0.54316 3 1 px 0.95839 3 3 px 0.29040
|
|
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
220 20 0.95458723 0.02715681 -0.00727850
|
|
2ab 20 0.01609741 0.53702834 0.34727570
|
|
2ba 20 -0.01609741 -0.53702834 -0.34727570
|
|
222 00 -0.15869852 -0.19962998 0.51638400
|
|
a2b 20 0.07303097 -0.10232467 0.35270189
|
|
b2a 20 -0.07303097 0.10232467 -0.35270189
|
|
220 ab 0.04092243 -0.31154339 0.24259051
|
|
220 ba -0.04092243 0.31154339 -0.24259051
|
|
202 20 -0.05969090 0.08704743 -0.20268269
|
|
220 02 -0.06560102 0.13024740 -0.15214112
|
|
2bb aa -0.01628211 0.14417241 0.01239503
|
|
2aa bb -0.01628211 0.14417241 0.01239503
|
|
ab2 20 -0.00660738 0.11607124 -0.01034233
|
|
ba2 20 0.00660738 -0.11607124 0.01034233
|
|
200 22 -0.05993469 -0.10903636 0.03393646
|
|
2ab ba 0.06809206 -0.09325153 -0.03630828
|
|
2ba ab 0.06809206 -0.09325153 -0.03630828
|
|
202 ab -0.00132892 0.00714781 -0.09054471
|
|
202 ba 0.00132892 -0.00714781 0.09054471
|
|
b2a ab -0.06747008 0.07377497 0.02063628
|
|
a2b ba -0.06747008 0.07377497 0.02063628
|
|
b2b aa 0.05239799 -0.07080345 0.04064947
|
|
a2a bb 0.05239799 -0.07080345 0.04064947
|
|
b2a ba 0.01507209 -0.00297153 -0.06128575
|
|
a2b ab 0.01507209 -0.00297153 -0.06128575
|
|
ba0 22 0.04184683 0.05459159 -0.05802547
|
|
ab0 22 -0.04184683 -0.05459159 0.05802547
|
|
2ab 02 -0.00193810 -0.05703052 -0.00710113
|
|
2ba 02 0.00193810 0.05703052 0.00710113
|
|
2ab ab -0.05180995 -0.05092088 0.02391325
|
|
2ba ba -0.05180995 -0.05092088 0.02391325
|
|
|
|
Energy: -551.42419760 -551.19958251 -551.11962538
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -551.424197598505
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.33062473
|
|
One electron energy -1159.25204486
|
|
Two electron energy 405.12719632
|
|
Virial ratio 2.00016972
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.42272831
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.07439782
|
|
|
|
Results for state 2.1
|
|
=====================
|
|
!MCSCF STATE 2.1 Energy -551.199582512853
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.58739860
|
|
One electron energy -1158.52010225
|
|
Two electron energy 404.61986880
|
|
Virial ratio 1.99929691
|
|
|
|
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.30197304
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.76748864
|
|
|
|
Results for state 3.1
|
|
=====================
|
|
!MCSCF STATE 3.1 Energy -551.119625381139
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.61543169
|
|
One electron energy -1158.08779516
|
|
Two electron energy 404.26751884
|
|
Virial ratio 1.99910117
|
|
|
|
!MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000 0.14414826
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.36636435
|
|
|
|
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> -0.422728311113 au = -1.074397820959 Debye
|
|
!MCSCF expec <2.1|DMZ|2.1> -0.301973040992 au = -0.767488641524 Debye
|
|
!MCSCF expec <3.1|DMZ|3.1> 0.144148264490 au = 0.366364346062 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMZ|2.1> 0.848854653883 au = 2.157432011215 Debye
|
|
!MCSCF trans <1.1|DMZ|3.1> 1.392801846880 au = 3.539917317994 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -91.99928 5 1 s 1.00003
|
|
2.1 2.00000 -11.24291 1 1 s 0.99932
|
|
3.1 2.00000 -11.22835 3 1 s 0.99974
|
|
4.1 2.00000 -8.99937 5 2 s 0.99850
|
|
5.1 2.00000 -6.67952 5 1 pz 0.99774
|
|
6.1 2.00000 -1.17108 1 2 s 0.53695 3 2 s 0.53181 5 3 s 0.42580
|
|
7.1 2.00000 -0.98498 1 1 pz 0.28259 3 2 s -0.64180 5 3 s 0.63129
|
|
8.1 2.00000 -0.76502 1 2 s 0.55016 1 1 py 0.29300 3 1 pz 0.27753 3 1 py 0.34206
|
|
5 3 s -0.41882 6 1 s 0.51874
|
|
9.1 2.00000 -0.69558 1 1 py -0.38391 3 1 pz 0.51785 6 1 s -0.37462 8 1 s -0.54612
|
|
10.1 2.00000 -0.54657 1 1 pz -0.37906 1 1 py -0.27492 3 1 py 0.78441 6 1 s -0.44195
|
|
8 1 s 0.36471
|
|
11.1 2.00000 -0.48017 1 1 pz -0.36655 3 1 pz 0.32179 5 3 s 0.26176 5 2 pz 0.74961
|
|
8 1 s -0.30867
|
|
1.2 2.00000 -6.67901 5 1 px 0.99896
|
|
2.2 1.85777 -0.49233 1 1 px 0.45846 3 1 px 0.44170 5 2 px 0.52545
|
|
3.2 1.61804 -0.30908 3 1 px -0.57992 5 2 px 0.72588
|
|
4.2 0.71622 0.03971 1 1 px 0.80646 3 1 px -0.42004 5 2 px -0.40777
|
|
1.3 2.00000 -11.24292 1 1 s 0.99978
|
|
2.3 2.00000 -11.22732 3 1 s 0.99926
|
|
3.3 2.00000 -6.68013 5 1 py 0.99490
|
|
4.3 2.00000 -0.97971 1 2 s 0.74441 3 2 s 0.48066 6 1 s 0.30221
|
|
5.3 2.00000 -0.74775 1 2 s 0.31311 1 1 pz 0.40142 3 2 s -0.53431 5 2 py 0.30671
|
|
6 1 s 0.37137 8 1 s -0.48551 8 3 s 0.32513
|
|
6.3 2.00000 -0.57202 1 1 py -0.54724 1 1 pz -0.30728 3 1 pz 0.54320 6 1 s -0.54194
|
|
8 1 s -0.49807 8 3 s 0.32055
|
|
7.3 2.00000 -0.52633 1 5 s -0.41626 1 1 py -0.40386 1 1 pz 0.41354 3 5 s 0.58870
|
|
3 1 pz -0.34385 5 2 py 0.58735 6 1 s -0.39530 8 1 s 0.42201
|
|
1.4 1.58254 -0.27596 1 1 px 0.75440 3 1 px 0.42709
|
|
2.4 0.22542 0.21267 1 1 px -0.54931 3 1 px 0.95496 3 3 px 0.29045
|
|
|
|
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 20 0.96059854 0.02839382 0.04833806
|
|
2ba 20 0.00211416 -0.53256890 -0.33735272
|
|
2ab 20 -0.00211416 0.53256890 0.33735272
|
|
222 00 -0.15869852 -0.19962998 0.51638400
|
|
b2a 20 -0.01709022 0.09467693 -0.35354326
|
|
a2b 20 0.01709022 -0.09467693 0.35354326
|
|
220 ba -0.03510795 0.31320531 -0.23647482
|
|
220 ab 0.03510795 -0.31320531 0.23647482
|
|
202 20 -0.06012339 0.07428014 -0.21529020
|
|
220 02 -0.06671314 0.13540111 -0.15959726
|
|
2bb aa -0.01705838 0.14496593 0.00995418
|
|
2aa bb -0.01705838 0.14496593 0.00995418
|
|
ba2 20 0.00504837 -0.14453157 -0.01725327
|
|
ab2 20 -0.00504837 0.14453157 0.01725327
|
|
200 22 -0.06175537 -0.11254553 0.03126464
|
|
2ba ab 0.06975514 -0.09371169 -0.02962058
|
|
2ab ba 0.06975514 -0.09371169 -0.02962058
|
|
202 ba -0.00125583 -0.00641038 0.09102165
|
|
202 ab 0.00125583 0.00641038 -0.09102165
|
|
022 20 -0.03666878 0.04119915 -0.07840107
|
|
b2a ba 0.01145467 0.01623353 -0.07715212
|
|
a2b ab 0.01145467 0.01623353 -0.07715212
|
|
b2b aa 0.05204852 -0.06805785 0.04133985
|
|
a2a bb 0.05204852 -0.06805785 0.04133985
|
|
b2a ab -0.06350319 0.05182432 0.03581227
|
|
a2b ba -0.06350319 0.05182432 0.03581227
|
|
2ba 02 0.00015845 0.05921481 0.00289115
|
|
2ab 02 -0.00015845 -0.05921481 -0.00289115
|
|
ab0 22 -0.04156901 -0.05419357 0.05573753
|
|
ba0 22 0.04156901 0.05419357 -0.05573753
|
|
2ba ba -0.05269676 -0.05125424 0.01966639
|
|
2ab ab -0.05269676 -0.05125424 0.01966639
|
|
|
|
Energy: -551.42419760 -551.19958251 -551.11962538
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 39.09 7.83 31.14 0.01
|
|
REAL TIME * 45.90 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: 2.75 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 -551.42419760
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.28D-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= 0.18D-01 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23873784
|
|
Zeroth-order valence energy: -17.13585262
|
|
Zeroth-order total energy: -457.67393952
|
|
First-order energy: -93.75025808
|
|
|
|
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 1.04771484 -0.01431445 -551.43851205 -0.01431445 -0.71186231 0.48D-01 0.17D+00 4.09
|
|
2 1 1 1.21884898 -0.77614283 -552.20034043 -0.76182837 0.00099417 0.60D-04 0.93D-04 4.46
|
|
3 1 1 1.21742313 -0.77605671 -552.20025431 0.00008611 -0.00022816 0.44D-06 0.12D-06 4.83
|
|
4 1 1 1.21749990 -0.77608083 -552.20027842 -0.00002411 0.00000349 0.11D-08 0.16D-08 5.20
|
|
5 1 1 1.21749864 -0.77608045 -552.20027805 0.00000038 -0.00000080 0.15D-10 0.43D-11 5.56
|
|
6 1 1 1.21749884 -0.77608051 -552.20027811 -0.00000006 0.00000002 0.61D-13 0.87D-13 5.92
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.21749884 -0.71083085 -552.13502845
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00212491 0.00101368
|
|
Space S -0.10416037 0.04679705
|
|
Space P -0.60454558 0.16968812
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.5%
|
|
S 2.5% 1.4%
|
|
P 0.5% 19.6% 5.2%
|
|
|
|
Initialization: 67.7%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 5.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00101368 gnorms= 0.04679705 gnormp= 0.16968812 gnorm= 1.21749884
|
|
ecorri= -0.00212491 ecorrs= -0.10416037 ecorrp= -0.60454558 ecorr= -0.77608051
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222220222220 0.9605986
|
|
222222222222200 -0.1586984
|
|
2222222/\2222/\ -0.1224520
|
|
222222/2/2222\\ 0.0901507
|
|
222222/2\2222/\ 0.0749576
|
|
222222220222202 -0.0667128
|
|
222222200222222 -0.0617555
|
|
222222202222220 -0.0601232
|
|
222222/\0222222 -0.0587878
|
|
|
|
|
|
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 0.00101368 -0.00212491 0.77144057
|
|
Singles 0.04679705 -0.10416036 -0.22744322
|
|
Pairs 0.16968812 -0.60454557 -1.32007786
|
|
Total 1.21749884 -0.71083085 -0.77608051
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.42419760
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.67704668
|
|
One electron energy -1158.69322010
|
|
Two electron energy 403.79229105
|
|
Virial quotient -1.00094844
|
|
Correlation energy -0.77608051
|
|
!RSPT2 STATE 1.1 Energy -552.200278106270
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.37226706
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.94614652
|
|
|
|
!RSPT expec <1.1|H|1.1> -552.081116051481
|
|
|
|
Correlation energy -0.79979745
|
|
!RSPT3 STATE 1.1 Energy -552.223995052193
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 57.71 18.62 7.83 31.14 0.01
|
|
REAL TIME * 65.74 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 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
|
|
2 -551.19958251
|
|
1 -551.42419760
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.45D-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= 0.22D-01 FXMAX= 0.60D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23873784
|
|
Zeroth-order valence energy: -16.61146659
|
|
Zeroth-order total energy: -457.14955349
|
|
First-order energy: -94.05002902
|
|
|
|
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 2 1.06901795 -0.02070539 -551.22028790 -0.02070539 -0.73354439 0.69D-01 0.18D+00 0.23
|
|
2 1 2 1.24806292 -0.80898354 -552.00856606 -0.78827816 0.00026916 0.80D-04 0.89D-04 0.60
|
|
3 1 2 1.24775312 -0.80919412 -552.00877664 -0.00021058 -0.00020507 0.11D-05 0.21D-06 0.97
|
|
4 1 2 1.24783035 -0.80921874 -552.00880125 -0.00002461 -0.00000000 0.53D-08 0.54D-08 1.34
|
|
5 1 2 1.24783045 -0.80921878 -552.00880129 -0.00000004 -0.00000109 0.17D-09 0.25D-10 1.70
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 2 1.24783045 -0.73486964 -551.93445215
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00223932 0.00133708
|
|
Space S -0.11562409 0.06876129
|
|
Space P -0.61700623 0.17773208
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.7%
|
|
S 6.5% 3.5%
|
|
P 1.8% 54.7% 15.3%
|
|
|
|
Initialization: 5.9%
|
|
Other: 7.6%
|
|
|
|
Total CPU: 1.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00133708 gnorms= 0.06876129 gnormp= 0.17773208 gnorm= 1.24783045
|
|
ecorri= -0.00223932 ecorrs= -0.11562409 ecorrp= -0.61700623 ecorr= -0.80921878
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222/\222220 0.7531662
|
|
2222222202222/\ -0.4429391
|
|
2222222//2222\\ 0.2510884
|
|
222222/\2222220 0.2043988
|
|
222222222222200 -0.1996301
|
|
222222220222202 0.1354011
|
|
222222/2\222220 -0.1338933
|
|
222222/2/2222\\ -0.1178795
|
|
222222200222222 -0.1125456
|
|
2222222/\222202 -0.0837423
|
|
222222/\0222222 -0.0766409
|
|
222222202222220 0.0742800
|
|
|
|
|
|
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 0.00133708 -0.00223932 0.80428701
|
|
Singles 0.06876129 -0.11562409 -0.25464431
|
|
Pairs 0.17773208 -0.61700622 -1.35886148
|
|
Total 1.24783045 -0.73486964 -0.80921878
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.19958251
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.97623714
|
|
One electron energy -1158.08270621
|
|
Two electron energy 403.37325398
|
|
Virial quotient -1.00005900
|
|
Correlation energy -0.80921878
|
|
!RSPT2 STATE 2.1 Energy -552.008801289371
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.28756548
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.73087068
|
|
|
|
!RSPT expec <2.1|H|2.1> -551.850104732866
|
|
|
|
Correlation energy -0.81174168
|
|
!RSPT3 STATE 2.1 Energy -552.011324193394
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 72.06 14.35 18.62 7.83 31.14 0.01
|
|
REAL TIME * 80.90 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: 3
|
|
Number of reference states: 1 Roots: 3
|
|
|
|
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
|
|
3 -551.11962538
|
|
2 -551.19958251
|
|
1 -551.42419760
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.42D-01
|
|
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= 0.19D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23873784
|
|
Zeroth-order valence energy: -16.56119470
|
|
Zeroth-order total energy: -457.09928159
|
|
First-order energy: -94.02034379
|
|
|
|
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 3 1.08381862 -0.02514558 -551.14477097 -0.02514558 -0.74872553 0.84D-01 0.18D+00 0.28
|
|
2 1 3 1.26260656 -0.82814142 -551.94776680 -0.80299583 0.00092666 0.25D-03 0.13D-03 0.64
|
|
3 1 3 1.26330820 -0.82890291 -551.94852829 -0.00076149 -0.00034690 0.48D-05 0.92D-06 1.01
|
|
4 1 3 1.26345868 -0.82895237 -551.94857775 -0.00004947 0.00000780 0.82D-07 0.17D-07 1.37
|
|
5 1 3 1.26346784 -0.82895519 -551.94858057 -0.00000282 -0.00000305 0.29D-08 0.52D-09 1.75
|
|
6 1 3 1.26346867 -0.82895544 -551.94858082 -0.00000025 0.00000014 0.71D-10 0.11D-10 2.12
|
|
7 1 3 1.26346889 -0.82895551 -551.94858089 -0.00000007 -0.00000005 0.28D-11 0.52D-12 2.48
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 3 1.26346889 -0.74991484 -551.86954022
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00215984 0.00129776
|
|
Space S -0.12665122 0.08228588
|
|
Space P -0.62110378 0.17988526
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.4%
|
|
S 6.0% 4.0%
|
|
P 0.8% 56.9% 15.3%
|
|
|
|
Initialization: 4.8%
|
|
Other: 7.7%
|
|
|
|
Total CPU: 2.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00129776 gnorms= 0.08228588 gnormp= 0.17988526 gnorm= 1.26346889
|
|
ecorri= -0.00215984 ecorrs= -0.12665122 ecorrp= -0.62110378 ecorr= -0.82895551
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222222200 0.5163851
|
|
222222/2\222220 0.4999852
|
|
2222222/\222220 0.4770886
|
|
2222222202222/\ 0.3344257
|
|
222222202222220 -0.2152889
|
|
222222220222202 -0.1595979
|
|
2222222022222/\ -0.1287233
|
|
222222/2\2222/\ -0.1129653
|
|
222222/\0222222 0.0788248
|
|
222222022222220 -0.0784022
|
|
222222/2/2222\\ 0.0716022
|
|
222222/\22222/\ -0.0645732
|
|
222222/0\222222 -0.0602730
|
|
222222//22222\\ -0.0514217
|
|
|
|
|
|
RESULTS FOR STATE 3.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00129776 -0.00215984 0.82418054
|
|
Singles 0.08228588 -0.12665122 -0.28000039
|
|
Pairs 0.17988526 -0.62110378 -1.37313565
|
|
Total 1.26346889 -0.74991483 -0.82895551
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.11962538
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 552.04402535
|
|
One electron energy -1157.76540501
|
|
Two electron energy 403.11617318
|
|
Virial quotient -0.99982711
|
|
Correlation energy -0.82895551
|
|
!RSPT2 STATE 3.1 Energy -551.948580886405
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 0.10848631
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.27572663
|
|
|
|
!RSPT expec <3.1|H|3.1> -551.773711327497
|
|
|
|
Correlation energy -0.82641726
|
|
!RSPT3 STATE 3.1 Energy -551.946042643526
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 87.23 15.17 14.35 18.62 7.83 31.14 0.01
|
|
REAL TIME * 96.98 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 -551.42419760
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.28D-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= 0.18D-01 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23873784
|
|
Zeroth-order valence energy: -10.70986077
|
|
Zeroth-order total energy: -451.24794766
|
|
First-order energy: -100.17624994
|
|
|
|
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 1.04546429 -0.01363929 -551.43783688 -0.01363929 -0.70873792 0.45D-01 0.17D+00 0.20
|
|
2 1 1 1.21583382 -0.77220822 -552.19640582 -0.75856894 0.00093329 0.51D-04 0.88D-04 0.56
|
|
3 1 1 1.21444963 -0.77211700 -552.19631459 0.00009123 -0.00021639 0.39D-06 0.11D-06 0.93
|
|
4 1 1 1.21452184 -0.77213965 -552.19633725 -0.00002265 0.00000309 0.87D-09 0.14D-08 1.29
|
|
5 1 1 1.21452074 -0.77213931 -552.19633691 0.00000033 -0.00000074 0.12D-10 0.37D-11 1.66
|
|
6 1 1 1.21452092 -0.77213937 -552.19633697 -0.00000005 0.00000001 0.47D-13 0.69D-13 2.03
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.21452092 -0.70778309 -552.13198069
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00208264 0.00096954
|
|
Space S -0.10218719 0.04466959
|
|
Space P -0.60351327 0.16888179
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.5%
|
|
S 7.9% 4.9%
|
|
P 1.0% 56.2% 15.3%
|
|
|
|
Initialization: 5.9%
|
|
Other: 7.4%
|
|
|
|
Total CPU: 2.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00096954 gnorms= 0.04466959 gnormp= 0.16888179 gnorm= 1.21452092
|
|
ecorri= -0.00208264 ecorrs= -0.10218719 ecorrp= -0.60351327 ecorr= -0.77213937
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222220222220 0.9605986
|
|
222222222222200 -0.1586984
|
|
2222222/\2222/\ -0.1224520
|
|
222222/2/2222\\ 0.0901507
|
|
222222/2\2222/\ 0.0749576
|
|
222222220222202 -0.0667128
|
|
222222200222222 -0.0617555
|
|
222222202222220 -0.0601232
|
|
222222/\0222222 -0.0587878
|
|
|
|
|
|
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 0.00096954 -0.00208264 0.76759535
|
|
Singles 0.04466959 -0.10218719 -0.22295743
|
|
Pairs 0.16888179 -0.60351326 -1.31677729
|
|
Total 1.21452092 -0.70778308 -0.77213937
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.42419760
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.68680081
|
|
One electron energy -1158.73415313
|
|
Two electron energy 403.83716522
|
|
Virial quotient -1.00092360
|
|
Correlation energy -0.77213937
|
|
!RSPT2 STATE 1.1 Energy -552.196336965994
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.38032695
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.96663137
|
|
|
|
!RSPT expec <1.1|H|1.1> -552.082474787194
|
|
|
|
Correlation energy -0.79949141
|
|
!RSPT3 STATE 1.1 Energy -552.223689011632
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 101.96 14.73 15.17 14.35 18.62 7.83 31.14 0.01
|
|
REAL TIME * 112.51 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 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
|
|
2 -551.19958251
|
|
1 -551.42419760
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.45D-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= 0.22D-01 FXMAX= 0.60D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23873784
|
|
Zeroth-order valence energy: -10.52871004
|
|
Zeroth-order total energy: -451.06679694
|
|
First-order energy: -100.13278557
|
|
|
|
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 2 1.04941531 -0.01482459 -551.21440711 -0.01482459 -0.71407379 0.49D-01 0.17D+00 0.24
|
|
2 1 2 1.22287123 -0.78190355 -551.98148606 -0.76707896 0.00025431 0.48D-04 0.56D-04 0.60
|
|
3 1 2 1.22254387 -0.78202895 -551.98161147 -0.00012540 -0.00014213 0.31D-06 0.11D-06 0.96
|
|
4 1 2 1.22260343 -0.78204757 -551.98163009 -0.00001862 -0.00000001 0.12D-08 0.14D-08 1.33
|
|
5 1 2 1.22260301 -0.78204745 -551.98162996 0.00000012 -0.00000052 0.18D-10 0.55D-11 1.69
|
|
6 1 2 1.22260324 -0.78204752 -551.98163003 -0.00000007 -0.00000000 0.95D-13 0.14D-12 2.06
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.22260324 -0.71526655 -551.91484906
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00196532 0.00099816
|
|
Space S -0.10287471 0.04919848
|
|
Space P -0.61042652 0.17240660
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.4%
|
|
S 7.3% 4.4%
|
|
P 1.0% 55.8% 15.0%
|
|
|
|
Initialization: 5.8%
|
|
Other: 7.3%
|
|
|
|
Total CPU: 2.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00099816 gnorms= 0.04919848 gnormp= 0.17240660 gnorm= 1.22260324
|
|
ecorri= -0.00196532 ecorrs= -0.10287471 ecorrp= -0.61042652 ecorr= -0.78204752
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222/\222220 0.7531662
|
|
2222222202222/\ -0.4429391
|
|
2222222//2222\\ 0.2510884
|
|
222222/\2222220 0.2043988
|
|
222222222222200 -0.1996301
|
|
222222220222202 0.1354011
|
|
222222/2\222220 -0.1338933
|
|
222222/2/2222\\ -0.1178795
|
|
222222200222222 -0.1125456
|
|
2222222/\222202 -0.0837423
|
|
222222/\0222222 -0.0766409
|
|
222222202222220 0.0742800
|
|
|
|
|
|
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 0.00099816 -0.00196532 0.77774989
|
|
Singles 0.04919848 -0.10287471 -0.22495924
|
|
Pairs 0.17240660 -0.61042651 -1.33483817
|
|
Total 1.22260324 -0.71526654 -0.78204752
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.19958251
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.98764805
|
|
One electron energy -1158.15589092
|
|
Two electron energy 403.47360995
|
|
Virial quotient -0.99998910
|
|
Correlation energy -0.78204752
|
|
!RSPT2 STATE 2.1 Energy -551.981630029438
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.28103078
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.71426221
|
|
|
|
!RSPT expec <2.1|H|2.1> -551.860200236924
|
|
|
|
Correlation energy -0.80767336
|
|
!RSPT3 STATE 2.1 Energy -552.007255877313
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 116.76 14.80 14.73 15.17 14.35 18.62 7.83 31.14 0.01
|
|
REAL TIME * 128.15 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: 3
|
|
Number of reference states: 1 Roots: 3
|
|
|
|
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
|
|
3 -551.11962538
|
|
2 -551.19958251
|
|
1 -551.42419760
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.42D-01
|
|
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= 0.19D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23873784
|
|
Zeroth-order valence energy: -10.49515925
|
|
Zeroth-order total energy: -451.03324614
|
|
First-order energy: -100.08637924
|
|
|
|
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 3 1.05624021 -0.01687206 -551.13649744 -0.01687206 -0.72614477 0.56D-01 0.17D+00 0.27
|
|
2 1 3 1.23030680 -0.79609369 -551.91571907 -0.77922163 0.00065644 0.11D-03 0.86D-04 0.63
|
|
3 1 3 1.23066578 -0.79659214 -551.91621752 -0.00049845 -0.00022231 0.76D-06 0.34D-06 1.00
|
|
4 1 3 1.23079369 -0.79663238 -551.91625776 -0.00004024 0.00000237 0.66D-08 0.32D-08 1.37
|
|
5 1 3 1.23079537 -0.79663289 -551.91625827 -0.00000052 -0.00000113 0.72D-10 0.36D-10 1.74
|
|
6 1 3 1.23079603 -0.79663309 -551.91625847 -0.00000020 0.00000001 0.10D-11 0.46D-12 2.10
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 3 1.23079603 -0.72739428 -551.84701966
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00189743 0.00095773
|
|
Space S -0.11122958 0.05549143
|
|
Space P -0.61426727 0.17434687
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 5.2%
|
|
S 7.1% 3.8%
|
|
P 1.0% 55.2% 14.3%
|
|
|
|
Initialization: 5.2%
|
|
Other: 8.1%
|
|
|
|
Total CPU: 2.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00095773 gnorms= 0.05549143 gnormp= 0.17434687 gnorm= 1.23079603
|
|
ecorri= -0.00189743 ecorrs= -0.11122958 ecorrp= -0.61426727 ecorr= -0.79663309
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222222200 0.5163851
|
|
222222/2\222220 0.4999852
|
|
2222222/\222220 0.4770886
|
|
2222222202222/\ 0.3344257
|
|
222222202222220 -0.2152889
|
|
222222220222202 -0.1595979
|
|
2222222022222/\ -0.1287233
|
|
222222/2\2222/\ -0.1129653
|
|
222222/\0222222 0.0788248
|
|
222222022222220 -0.0784022
|
|
222222/2/2222\\ 0.0716022
|
|
222222/\22222/\ -0.0645732
|
|
222222/0\222222 -0.0602730
|
|
222222//22222\\ -0.0514217
|
|
|
|
|
|
RESULTS FOR STATE 3.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00095773 -0.00189743 0.79247699
|
|
Singles 0.05549143 -0.11122957 -0.24363447
|
|
Pairs 0.17434687 -0.61426726 -1.34547561
|
|
Total 1.23079603 -0.72739426 -0.79663309
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.11962538
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 552.04993527
|
|
One electron energy -1157.82322283
|
|
Two electron energy 403.20631341
|
|
Virial quotient -0.99975785
|
|
Correlation energy -0.79663309
|
|
!RSPT2 STATE 3.1 Energy -551.916258470582
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 0.10562192
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.26844657
|
|
|
|
!RSPT expec <3.1|H|3.1> -551.786333301751
|
|
|
|
Correlation energy -0.82058147
|
|
!RSPT3 STATE 3.1 Energy -551.940206849557
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 131.56 14.80 14.80 14.73 15.17 14.35 18.62 7.83 31.14 0.01
|
|
REAL TIME * 143.78 SEC
|
|
DISK USED * 6.08 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -551.940206849557
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-551.94020685 -552.00725588 -552.22368901 -551.94604264 -552.01132419 -552.22399505 -551.11962538
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|