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CASPT3/Data/archive/pyridine_cas6pt3_avtz_S0min_sa4_4A1.out

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data Martial
2022-03-16 12:56:46 +01:00
Working directory : /state/partition4/1196850/molpro.rocIQpLpbm/
Global scratch directory : /state/partition4/1196850/molpro.rocIQpLpbm/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition4/1196850/molpro.rocIQpLpbm/
id : irsamc
Nodes nprocs
compute-14-4.local 1
GA implementation: MPI file
GA implementation (serial work in mppx): MPI file
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
Variables initialized (1009), CPU time= 0.00 sec
***,pyridine, CASPT3(6,6)/aug-cc-pVTZ 1A1,2A1(pi,pi*),3A1(pi2,pi*2),4A1(pi,pi*) calc
memory,2000,m
file,2,pyrid_sa4cas6_avtz_a1.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
11
CC3/aug-cc-pVTZ S0 optimised geometry
C 0.00000000 0.00000000 -2.66451139
C 0.00000000 2.25494985 -1.32069889
C 0.00000000 -2.25494985 -1.32069889
C 0.00000000 2.15398594 1.30669632
C 0.00000000 -2.15398594 1.30669632
N 0.00000000 0.00000000 2.62778932
H 0.00000000 0.00000000 -4.70641516
H 0.00000000 4.05768507 -2.27625442
H 0.00000000 -4.05768507 -2.27625442
H 0.00000000 3.88059079 2.40341581
H 0.00000000 -3.88059079 2.40341581}
BASIS=AVTZ
INT
{MULTI
occ,11,4,7,2
closed,11,0,7,0
wf,42,1,0
state,4
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,42,1,0}
{RS3,shift=0.3
wf,42,1,0
state,1,2}
{RS3,shift=0.3
wf,42,1,0
state,1,3}
{RS3,shift=0.3
wf,42,1,0
state,1,4}
{RS3,shift=0.3,ipea=0.25
wf,42,1,0}
{RS3,shift=0.3,ipea=0.25
wf,42,1,0
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,42,1,0
state,1,3}
{RS3,shift=0.3,ipea=0.25
wf,42,1,0
state,1,4}
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 * pyridine, CASPT3(6,6)/aug-cc-pVTZ 1A1,2A1(pi,pi*),3A1(pi2,pi*2),4A1(pi
64 bit serial version DATE: 28-Jan-22 TIME: 15:31:45
**********************************************************************************************************************************
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 pyrid_sa4cas6_avtz_a1.wfu assigned. Implementation=df Size= 20.59 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 = 42.00000000
_PROGRAM = MULTI
_DMX(2:4) = 0.00000000 0.00000000 0.00000000
_DMY(2:4) = 0.00000000 0.00000000 0.00000000
_DMZ(1:4) = -0.87454491 -1.31254105 -0.35628169 -1.26933909
_DMX_SCF = 0.00000000
_DMY_SCF = 0.00000000
_DMZ_SCF = -0.86903606
_HOMO = 1.40000000
_EHOMO = -0.34532764
_LUMO = 3.20000000
_ELUMO = 0.11721144
_ENERGY(1:4) = -246.84493491 -246.55557162 -246.53367379 -246.49612704
_ENERGY_METHOD = MULTI
_ENERGY_BASIS = aug-cc-pVTZ
_ENUC = 206.52197735
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2141.20000000
_STATUS = 1.00000000
_VERSION = 0.20190010D+07
_DATE = 28-Nov-19
_LASTORB = MCSCF
_MACHINE = 64 bit serial version
_OUTPUT = /home/boggio/PYRIDINE/molpro.xml
_PGROUP = C2v
_TIME = 14:26:26
_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
_DMX_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMY_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMZ_CC(1:4) = 1.47409079 1.47409079 1.47409079 1.47409079
_DMX_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
_DMY_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
_DMZ_NUC(1:4) = -2.21266632 -2.21266632 -2.21266632 -2.21266632
_TRDMX(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
_TRDMY(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
_TRDMZ(1:6) = -0.15263706 0.12258397 -0.10882030 -2.13943108 0.24293535 0.17089295
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 9 20.59 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.13 0.01
REAL TIME * 0.60 SEC
DISK USED * 32.08 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 N S aug-cc-pVTZ selected for orbital group 2
Library entry N P aug-cc-pVTZ selected for orbital group 2
Library entry N D aug-cc-pVTZ selected for orbital group 2
Library entry N 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 0.000000000 -2.664511390
2 C 6.00 0.000000000 2.254949850 -1.320698890
3 C 6.00 0.000000000 -2.254949850 -1.320698890
4 C 6.00 0.000000000 2.153985940 1.306696320
5 C 6.00 0.000000000 -2.153985940 1.306696320
6 N 7.00 0.000000000 0.000000000 2.627789320
7 H 1.00 0.000000000 0.000000000 -4.706415160
8 H 1.00 0.000000000 4.057685070 -2.276254420
9 H 1.00 0.000000000 -4.057685070 -2.276254420
10 H 1.00 0.000000000 3.880590790 2.403415810
11 H 1.00 0.000000000 -3.880590790 2.403415810
Bond lengths in Bohr (Angstrom)
1-2 2.625001116 1-3 2.625001116 1-7 2.041903770 2-4 2.629334384 2-8 2.040328563
( 1.389090769) ( 1.389090769) ( 1.080528942) ( 1.391383836) ( 1.079695378)
3- 5 2.629334384 3- 9 2.040328563 4- 6 2.526844306 4-10 2.045472549 5- 6 2.526844306
( 1.391383836) ( 1.079695378) ( 1.337148422) ( 1.082417458) ( 1.337148422)
5-11 2.045472549
( 1.082417458)
Bond angles
1-2-4 118.59171816 1-2-8 121.28142159 1-3-5 118.59171816 1-3-9 121.28142159
2- 1- 3 118.41527602 2- 1- 7 120.79236199 2- 4- 6 123.72246587 2- 4-10 120.22259829
3- 1- 7 120.79236199 3- 5- 6 123.72246587 3- 5-11 120.22259829 4- 2- 8 120.12686024
4- 6- 5 116.95635590 5- 3- 9 120.12686024 6- 4-10 116.05493584 6- 5-11 116.05493584
NUCLEAR CHARGE: 42
NUMBER OF PRIMITIVE AOS: 537
NUMBER OF SYMMETRY AOS: 473
NUMBER OF CONTRACTIONS: 391 ( 141A1 + 73B1 + 119B2 + 58A2 )
NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 29 ( 13A1 + 4B1 + 10B2 + 2A2 )
NUCLEAR REPULSION ENERGY 206.52197735
Eigenvalues of metric
1 0.230E-05 0.392E-05 0.919E-05 0.107E-04 0.190E-04 0.316E-04 0.592E-04 0.676E-04
2 0.269E-03 0.130E-02 0.160E-02 0.237E-02 0.291E-02 0.333E-02 0.510E-02 0.557E-02
3 0.448E-05 0.685E-05 0.884E-05 0.118E-04 0.142E-04 0.242E-04 0.424E-04 0.927E-04
4 0.599E-03 0.113E-02 0.177E-02 0.208E-02 0.339E-02 0.408E-02 0.502E-02 0.812E-02
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
4082.369 MB (compressed) written to integral file ( 59.1%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 749159450. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 24 SEGMENT LENGTH: 31999143 RECORD LENGTH: 524288
Memory used in sort: 32.56 MW
SORT1 READ 863758659. AND WROTE 737798674. INTEGRALS IN 2123 RECORDS. CPU TIME: 14.99 SEC, REAL TIME: 19.85 SEC
SORT2 READ 737798674. AND WROTE 749159450. INTEGRALS IN 15573 RECORDS. CPU TIME: 10.82 SEC, REAL TIME: 14.03 SEC
FILE SIZES: FILE 1: 4115.9 MBYTE, FILE 4: 8904.5 MBYTE, TOTAL: 13020.4 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 3562.15 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
2 9 20.59 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 63.18 63.04 0.01
REAL TIME * 75.30 SEC
DISK USED * 12.15 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: 18 ( 11 0 7 0 )
Number of active orbitals: 6 ( 0 4 0 2 )
Number of external orbitals: 367 ( 130 69 112 56 )
State symmetry 1
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 4
Number of CSFs: 95 (208 determinants, 400 intermediate states)
Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
Wavefunction dump at record 2141.2
Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
Weight factors for state symmetry 1: 0.25000 0.25000 0.25000 0.25000
Number of orbital rotations: 2602 ( 0 closed/active, 2214 closed/virtual, 0 active/active, 388 active/virtual )
Total number of variables: 3434
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 8 4 0 -246.60757684 -246.60757684 0.00000000 0.00000022 0.00000000 0.00000000 0.61E-06 13.26
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.17E-10)
Final energy: -246.60757684
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 6 1 s 0.99904
2.1 2.00000 0.00000 4 1 s 1.00038
3.1 2.00000 0.00000 1 1 s 0.99878
4.1 2.00000 0.00000 2 1 s 0.99833
5.1 2.00000 0.00000 2 2 s 0.27203 2 4 s -0.28918 4 2 s 0.54134 6 2 s 0.63918
8 3 s 0.38083 10 3 s -0.34599
6.1 2.00000 0.00000 1 2 s 0.58543 2 2 s 0.58414 6 2 s -0.37320
7.1 2.00000 0.00000 1 2 s -0.47647 2 2 s 0.27340 2 1 pz 0.35345 4 2 s 0.41089
4 1 pz -0.27710 4 1 py 0.25547 6 2 s -0.30593 7 1 s -0.30922
10 1 s 0.25370
8.1 2.00000 0.00000 1 1 pz -0.36028 2 1 py 0.34935 4 1 pz 0.28569 4 1 py 0.33423
7 1 s 0.36978 8 1 s 0.35172 8 3 s -0.33484 10 1 s 0.43835
9.1 2.00000 0.00000 2 2 s 0.31754 2 4 s 0.26107 2 5 s 0.25887 2 1 py 0.40243
4 2 s -0.32402 4 1 py -0.29621 8 1 s 0.64535 10 1 s -0.48070
10.1 2.00000 0.00000 1 4 s -0.26430 1 1 pz 0.55265 2 1 pz -0.32036 4 1 pz 0.30402
6 1 pz 0.34306 7 1 s -0.58652 7 3 s 0.35342 10 1 s 0.25768
11.1 2.00000 0.00000 2 1 pz 0.40406 4 1 pz -0.41062 6 2 s 0.28709 6 1 pz 0.70532
10 1 s -0.30473
1.2 1.00000 0.00000 1 1 px 0.28742 2 1 px 0.40462 4 1 px 0.47216 6 1 px 0.39908
2.2 1.00000 0.00000 1 1 px -0.44689 2 1 px -0.42804 6 1 px 0.52607
3.2 1.00000 0.00000 1 1 px 0.57238 2 1 px -0.32421 4 1 px -0.44394 6 1 px 0.48298
4.2 1.00000 0.00000 1 1 px -0.45744 2 1 px 0.70842 4 1 px -0.68655 6 1 px 0.57351
1.3 2.00000 0.00000 4 1 s 1.00023
2.3 2.00000 0.00000 2 1 s 0.99997
3.3 2.00000 0.00000 2 2 s 0.62411 4 2 s 0.66099
4.3 2.00000 0.00000 1 1 py -0.30196 2 2 s -0.52997 4 2 s 0.48971 4 1 pz 0.30062
6 1 py 0.36939 8 1 s -0.33063 8 3 s 0.27408 10 1 s 0.30541
5.3 2.00000 0.00000 1 1 py -0.41429 2 1 pz 0.53112 4 1 py 0.35817 4 1 pz -0.47457
6 1 py -0.42216
6.3 2.00000 0.00000 2 4 s 0.30693 2 1 py 0.46536 2 1 pz -0.35075 4 4 s 0.26484
4 1 py 0.39095 4 1 pz 0.38282 8 1 s 0.53894 10 1 s 0.48645
7.3 2.00000 0.00000 1 1 py -0.42194 2 1 py 0.50456 4 1 py -0.48157 6 1 py 0.32828
8 1 s 0.48369 10 1 s -0.54380 10 3 s 0.30901
1.4 1.00000 0.00000 2 1 px 0.60310 4 1 px 0.59653
2.4 1.00000 0.00000 2 1 px -0.65522 4 1 px 0.68911
CI Coefficients of symmetry 1
=============================
2200 20 0.94075256 -0.07802550 0.06176763 0.09415092
2ab0 20 -0.06754836 -0.38513130 0.21644563 0.48448871
2ba0 20 0.06754836 0.38513130 -0.21644563 -0.48448871
2200 ab 0.00357694 0.46838578 -0.21625471 0.43199016
2200 ba -0.00357694 -0.46838578 0.21625471 -0.43199016
2020 20 -0.13767127 0.18503668 0.41863443 0.02188512
a2b0 20 -0.01073160 0.18982400 0.37790118 -0.04325376
b2a0 20 0.01073160 -0.18982400 -0.37790118 0.04325376
2a0b 20 0.00596861 -0.08868981 -0.21063085 -0.04021314
2b0a 20 -0.00596861 0.08868981 0.21063085 0.04021314
2220 00 -0.04618740 -0.13109265 -0.20738322 -0.01506477
2200 02 -0.13916993 -0.05215573 -0.08739971 0.03360791
2ba0 ab -0.00783868 -0.07549496 -0.13812763 0.07733574
2ab0 ba -0.00783868 -0.07549496 -0.13812763 0.07733574
2bb0 aa 0.08816812 0.11530891 0.11318567 -0.06483768
2aa0 bb 0.08816812 0.11530891 0.11318567 -0.06483768
0220 20 -0.04282560 -0.05104358 -0.11302232 0.01247687
2ba0 02 -0.01380368 -0.01405940 -0.01228985 0.10131528
2ab0 02 0.01380368 0.01405940 0.01228985 -0.10131528
2002 20 -0.03697000 -0.01489650 -0.09630782 -0.02035764
2020 ba -0.00123689 0.03301565 0.00493507 0.08764320
2020 ab 0.00123689 -0.03301565 -0.00493507 -0.08764320
2000 22 -0.03114384 -0.08726533 -0.08363829 -0.06867976
22ba 00 0.00019375 0.03695070 -0.00985745 0.08662815
22ab 00 -0.00019375 -0.03695070 0.00985745 -0.08662815
0200 22 -0.03433143 0.06621753 0.08491155 -0.00066703
2ab0 ab -0.08032944 -0.03981395 0.02494196 -0.01249805
2ba0 ba -0.08032944 -0.03981395 0.02494196 -0.01249805
2202 00 -0.03183021 0.05194210 0.07872895 0.00542572
ab00 22 -0.00532980 -0.04215053 0.02968993 -0.07807318
ba00 22 0.00532980 0.04215053 -0.02968993 0.07807318
ba20 20 -0.00980214 -0.05588166 0.04296976 0.07777737
ab20 20 0.00980214 0.05588166 -0.04296976 -0.07777737
bbaa 20 0.01670596 -0.01693043 -0.06676263 -0.01080937
aabb 20 0.01670596 -0.01693043 -0.06676263 -0.01080937
baab 20 -0.06185193 -0.01552021 0.02166164 0.02212150
abba 20 -0.06185193 -0.01552021 0.02166164 0.02212150
ab20 ba -0.00012377 0.02775009 0.06070804 0.00448668
ba20 ab -0.00012377 0.02775009 0.06070804 0.00448668
a0b0 22 0.00711464 -0.02605868 -0.05917215 -0.00308721
b0a0 22 -0.00711464 0.02605868 0.05917215 0.00308721
a20a bb 0.05750238 0.00842602 -0.00839584 -0.00671777
b20b aa 0.05750238 0.00842602 -0.00839584 -0.00671777
a20b ba -0.03925156 0.02389590 0.05669417 0.00309492
b20a ab -0.03925156 0.02389590 0.05669417 0.00309492
2b2a 00 0.00760756 -0.02516629 -0.05532890 -0.00797142
2a2b 00 -0.00760756 0.02516629 0.05532890 0.00797142
20ab ba -0.00051259 0.03177649 0.05083867 0.00279847
20ba ab -0.00051259 0.03177649 0.05083867 0.00279847
b2a0 ab -0.00671126 0.04364896 -0.05038586 -0.03794057
a2b0 ba -0.00671126 0.04364896 -0.05038586 -0.03794057
bb20 aa -0.00787293 -0.02278146 -0.05001220 -0.00620793
aa20 bb -0.00787293 -0.02278146 -0.05001220 -0.00620793
Energy: -246.84493491 -246.55557163 -246.53367377 -246.49612704
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -246.844934906847
Nuclear energy 206.52197735
Kinetic energy 246.56248455
One electron energy -742.02039982
Two electron energy 288.65348756
Virial ratio 2.00114555
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.87454480
Dipole moment /Debye 0.00000000 0.00000000 -2.22272557
Results for state 2.1
=====================
!MCSCF STATE 2.1 Energy -246.555571634427
Nuclear energy 206.52197735
Kinetic energy 246.91313800
One electron energy -741.62286620
Two electron energy 288.54531721
Virial ratio 1.99855185
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.31254208
Dipole moment /Debye 0.00000000 0.00000000 -3.33593069
Results for state 3.1
=====================
!MCSCF STATE 3.1 Energy -246.533673770531
Nuclear energy 206.52197735
Kinetic energy 247.01233913
One electron energy -741.13530863
Two electron energy 288.07965751
Virial ratio 1.99806218
!MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.35628184
Dipole moment /Debye 0.00000000 0.00000000 -0.90551879
Results for state 4.1
=====================
!MCSCF STATE 4.1 Energy -246.496127044817
Nuclear energy 206.52197735
Kinetic energy 246.85073275
One electron energy -741.53194118
Two electron energy 288.51383678
Virial ratio 1.99856348
!MCSCF STATE 4.1 Dipole moment 0.00000000 0.00000000 -1.26934092
Dipole moment /Debye 0.00000000 0.00000000 -3.22613151
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> -0.874544798200 au = -2.222725568209 Debye
!MCSCF expec <2.1|DMZ|2.1> -1.312542076340 au = -3.335930690385 Debye
!MCSCF expec <3.1|DMZ|3.1> -0.356281837776 au = -0.905518793254 Debye
!MCSCF expec <4.1|DMZ|4.1> -1.269340924304 au = -3.226131506391 Debye
Transition values: (only non-zero values with the ground state are shown)
!MCSCF trans <1.1|DMZ|2.1> -0.152636461955 au = -0.387937778975 Debye
!MCSCF trans <1.1|DMZ|3.1> 0.122584730602 au = 0.311558899603 Debye
!MCSCF trans <1.1|DMZ|4.1> -2.139430964167 au = -5.437534949909 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -15.55731 6 1 s 0.99904
2.1 2.00000 -11.26431 4 1 s 1.00038
3.1 2.00000 -11.25814 1 1 s 0.99878
4.1 2.00000 -11.24445 2 1 s 0.99833
5.1 2.00000 -1.25806 2 2 s 0.27203 2 4 s -0.28918 4 2 s 0.54134 6 2 s 0.63918
8 3 s 0.38083 10 3 s -0.34599
6.1 2.00000 -1.09333 1 2 s 0.58543 2 2 s 0.58414 6 2 s -0.37320
7.1 2.00000 -0.86058 1 2 s -0.47647 2 2 s 0.27340 2 1 pz 0.35345 4 2 s 0.41089
4 1 pz -0.27710 4 1 py 0.25547 6 2 s -0.30593 7 1 s -0.30922
10 1 s 0.25370
8.1 2.00000 -0.72350 1 1 pz -0.36028 2 1 py 0.34935 4 1 pz 0.28569 4 1 py 0.33423
7 1 s 0.36978 8 1 s 0.35172 8 3 s -0.33484 10 1 s 0.43835
9.1 2.00000 -0.65473 2 2 s 0.31754 2 4 s 0.26107 2 5 s 0.25887 2 1 py 0.40243
4 2 s -0.32402 4 1 py -0.29621 8 1 s 0.64535 10 1 s -0.48070
10.1 2.00000 -0.57862 1 4 s -0.26430 1 1 pz 0.55265 2 1 pz -0.32036 4 1 pz 0.30402
6 1 pz 0.34306 7 1 s -0.58652 7 3 s 0.35342 10 1 s 0.25768
11.1 2.00000 -0.41799 2 1 pz 0.40406 4 1 pz -0.41062 6 2 s 0.28709 6 1 pz 0.70532
10 1 s -0.30473
1.2 1.83811 -0.50601 1 1 px 0.26025 2 1 px 0.39083 4 1 px 0.48347 6 1 px 0.42055
2.2 1.51804 -0.32906 1 1 px -0.48456 2 1 px -0.42658 6 1 px 0.49533
3.2 0.58014 0.04321 1 1 px 0.56877 2 1 px -0.35478 4 1 px -0.41380 6 1 px 0.49031
4.2 0.08344 0.34515 1 1 px -0.43949 2 1 px 0.70237 4 1 px -0.70166 6 1 px 0.57930
1.3 2.00000 -11.26433 4 1 s 1.00023
2.3 2.00000 -11.24451 2 1 s 0.99997
3.3 2.00000 -1.03353 2 2 s 0.62411 4 2 s 0.66099
4.3 2.00000 -0.85804 1 1 py -0.30196 2 2 s -0.52997 4 2 s 0.48971 4 1 pz 0.30062
6 1 py 0.36939 8 1 s -0.33063 8 3 s 0.27408 10 1 s 0.30541
5.3 2.00000 -0.66259 1 1 py -0.41429 2 1 pz 0.53112 4 1 py 0.35817 4 1 pz -0.47457
6 1 py -0.42216
6.3 2.00000 -0.59966 2 4 s 0.30693 2 1 py 0.46536 2 1 pz -0.35075 4 4 s 0.26484
4 1 py 0.39095 4 1 pz 0.38282 8 1 s 0.53894 10 1 s 0.48645
7.3 2.00000 -0.52089 1 1 py -0.42194 2 1 py 0.50456 4 1 py -0.48157 6 1 py 0.32828
8 1 s 0.48369 10 1 s -0.54380 10 3 s 0.30901
1.4 1.61611 -0.30778 2 1 px 0.60663 4 1 px 0.59280
2.4 0.36415 0.08943 2 1 px -0.65196 4 1 px 0.69232
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
=============================
2200 20 0.94428879 -0.05889629 0.03908133 0.05347841
2ab0 20 -0.02703747 -0.39942453 0.18939356 0.48767579
2ba0 20 0.02703747 0.39942453 -0.18939356 -0.48767579
2200 ab 0.01206888 0.46665657 -0.22220703 0.43310007
2200 ba -0.01206888 -0.46665657 0.22220703 -0.43310007
2020 20 -0.14011777 0.15867630 0.42637077 0.05281239
a2b0 20 -0.00558067 0.17409459 0.38671231 -0.02358934
b2a0 20 0.00558067 -0.17409459 -0.38671231 0.02358934
2a0b 20 -0.00404007 -0.09970989 -0.20812793 -0.02711912
2b0a 20 0.00404007 0.09970989 0.20812793 0.02711912
2220 00 -0.04630603 -0.12864457 -0.20659574 -0.01044731
2200 02 -0.13963617 -0.04793628 -0.09008392 0.04550948
2ab0 ba -0.00792833 -0.09264507 -0.12904625 0.05540177
2ba0 ab -0.00792833 -0.09264507 -0.12904625 0.05540177
2bb0 aa 0.08789380 0.11692942 0.11253093 -0.06420896
2aa0 bb 0.08789380 0.11692942 0.11253093 -0.06420896
0220 20 -0.04307037 -0.05194487 -0.10146088 0.01815786
2ab0 02 0.00716328 0.01250265 0.01107442 -0.09987769
2ba0 02 -0.00716328 -0.01250265 -0.01107442 0.09987769
2000 22 -0.03174805 -0.09036059 -0.07957080 -0.07544631
2020 ba 0.00218775 0.03071044 -0.00138473 0.08984550
2020 ab -0.00218775 -0.03071044 0.00138473 -0.08984550
2002 20 -0.03644688 -0.01034619 -0.08922371 -0.01954682
22ab 00 -0.00085552 -0.04068548 0.00501875 -0.08650149
22ba 00 0.00085552 0.04068548 -0.00501875 0.08650149
0200 22 -0.03399247 0.06829747 0.08352194 0.00725946
ba20 20 -0.01207801 -0.04127143 0.08272548 0.08055380
ab20 20 0.01207801 0.04127143 -0.08272548 -0.08055380
2202 00 -0.03198899 0.04908744 0.08110114 0.00228888
2ba0 ba -0.07996547 -0.02428436 0.01651532 0.00880718
2ab0 ab -0.07996547 -0.02428436 0.01651532 0.00880718
ab00 22 -0.00572755 -0.03434481 0.03959895 -0.07435037
ba00 22 0.00572755 0.03434481 -0.03959895 0.07435037
bbaa 20 0.01681966 -0.01373338 -0.06279855 -0.01291599
aabb 20 0.01681966 -0.01373338 -0.06279855 -0.01291599
ba20 ab -0.00028891 0.02640695 0.06151866 0.00374919
ab20 ba -0.00028891 0.02640695 0.06151866 0.00374919
baab 20 -0.06129152 -0.01648766 0.02006910 0.02257913
abba 20 -0.06129152 -0.01648766 0.02006910 0.02257913
a0b0 22 0.00667492 -0.02684153 -0.05915471 -0.00705402
b0a0 22 -0.00667492 0.02684153 0.05915471 0.00705402
a20a bb 0.05780446 0.00894590 -0.00853658 -0.00943788
b20b aa 0.05780446 0.00894590 -0.00853658 -0.00943788
b20a ab -0.03920270 0.02516273 0.05610533 0.00724433
a20b ba -0.03920270 0.02516273 0.05610533 0.00724433
a2b0 ba -0.00612572 0.03540992 -0.05590286 -0.03765233
b2a0 ab -0.00612572 0.03540992 -0.05590286 -0.03765233
2a2b 00 -0.00702185 0.02839239 0.05586535 0.01060678
2b2a 00 0.00702185 -0.02839239 -0.05586535 -0.01060678
2a0b ba 0.01076367 -0.02378610 0.00788221 0.05443479
2b0a ab 0.01076367 -0.02378610 0.00788221 0.05443479
20ab ba -0.00117112 0.02883024 0.05152954 0.00540673
20ba ab -0.00117112 0.02883024 0.05152954 0.00540673
bb20 aa -0.00799470 -0.02021187 -0.05049282 -0.00554923
aa20 bb -0.00799470 -0.02021187 -0.05049282 -0.00554923
Energy: -246.84493491 -246.55557163 -246.53367377 -246.49612704
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3698.34 500 700 610 900 950 970 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 20.60 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 87.63 24.45 63.04 0.01
REAL TIME * 101.21 SEC
DISK USED * 12.15 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: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 77 conf 95 CSFs
N elec internal: 8673 conf 17815 CSFs
N-1 el internal: 11646 conf 40362 CSFs
N-2 el internal: 7608 conf 40722 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 6 ( 0 4 0 2 )
Number of external orbitals: 367 ( 130 69 112 56 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 9.05 sec, npass= 1 Memory used: 7.17 MW
Number of p-space configurations: 5
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -246.84493491
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.54D-03
Number of N-2 electron functions: 324
Number of N-1 electron functions: 40362
Number of internal configurations: 7705
Number of singly external configurations: 2778668
Number of doubly external configurations: 5521730
Total number of contracted configurations: 8308103
Total number of uncontracted configurations: 736778066
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.66D-02 FXMAX= 0.69D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 206.52197735
Core energy: -308.35645909
Zeroth-order valence energy: -20.74048975
Zeroth-order total energy: -122.57497149
First-order energy: -124.26996342
Diagonal Coupling coefficients finished. Storage: 4067578 words, CPU-Time: 0.11 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 531330 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 1.06172782 -0.01851834 -246.86345325 -0.01851834 -0.85306329 0.62D-01 0.18D+00 13.71
2 1 1 1.23735763 -0.92390186 -247.76883676 -0.90538351 0.00159374 0.46D-04 0.82D-04 18.32
3 1 1 1.23573839 -0.92372563 -247.76866053 0.00017623 -0.00021588 0.29D-06 0.73D-07 22.95
4 1 1 1.23579015 -0.92374194 -247.76867685 -0.00001632 0.00000399 0.37D-09 0.10D-08 27.31
5 1 1 1.23578869 -0.92374150 -247.76867641 0.00000044 -0.00000061 0.68D-11 0.16D-11 31.53
6 1 1 1.23578878 -0.92374153 -247.76867644 -0.00000003 0.00000001 0.13D-13 0.34D-13 36.40
Energies without level shift correction:
6 1 1 1.23578878 -0.85300490 -247.69793980
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00429036 0.00199521
Space S -0.14701818 0.06029492
Space P -0.70169635 0.17349864
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 2.2%
S 5.7% 3.1%
P 0.2% 50.4% 2.4%
Initialization: 34.7%
Other: 1.3%
Total CPU: 36.4 seconds
=====================================
gnormi= 1.00199521 gnorms= 0.06029492 gnormp= 0.17349864 gnorm= 1.23578878
ecorri= -0.00429036 ecorrs= -0.14701818 ecorrp= -0.70169635 ecorr= -0.92374153
Reference coefficients greater than 0.0500000
=============================================
222222222002222220 0.9442888
22222222//022222\\ 0.1522364
222222220202222220 -0.1401179
222222222002222202 -0.1396362
2222222/\/\2222220 0.1057635
2222222/20/22222\\ 0.1001204
22222222/\022222/\ -0.0720370
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 0.00199521 -0.00429036 0.91444924
Singles 0.06029492 -0.14701818 -0.31841975
Pairs 0.17349864 -0.70169635 -1.51977102
Total 1.23578878 -0.85300489 -0.92374153
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -246.84493491
Nuclear energy 206.52197735
Kinetic energy 247.11928146
One electron energy -741.52914757
Two electron energy 287.23849378
Virial quotient -1.00262786
Correlation energy -0.92374153
!RSPT2 STATE 1.1 Energy -247.768676438329
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.88378432
Dipole moment /Debye 0.00000000 0.00000000 -2.24620854
!RSPT expec <1.1|H|1.1> -247.610406699569
Correlation energy -0.94596145
!RSPT3 STATE 1.1 Energy -247.790896357417
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3698.34 500 700 610 900 950 970 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 20.60 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 222.69 135.06 24.45 63.04 0.01
REAL TIME * 239.50 SEC
DISK USED * 12.15 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: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 77 conf 95 CSFs
N elec internal: 8673 conf 17815 CSFs
N-1 el internal: 11646 conf 40362 CSFs
N-2 el internal: 7608 conf 40722 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 6 ( 0 4 0 2 )
Number of external orbitals: 367 ( 130 69 112 56 )
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 -246.55557163
1 -246.84493491
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.77D-02
Number of N-2 electron functions: 324
Number of N-1 electron functions: 40362
Number of internal configurations: 7705
Number of singly external configurations: 2778668
Number of doubly external configurations: 5521730
Total number of contracted configurations: 8308103
Total number of uncontracted configurations: 736778066
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.27D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 206.52197735
Core energy: -308.35645909
Zeroth-order valence energy: -20.27187252
Zeroth-order total energy: -122.10635425
First-order energy: -124.44921738
Diagonal Coupling coefficients finished. Storage: 4067578 words, CPU-Time: 0.10 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 531330 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 1.08989315 -0.02696795 -246.58253958 -0.02696795 -0.90245297 0.90D-01 0.18D+00 3.61
2 1 2 1.27471724 -0.98603402 -247.54160565 -0.95906607 0.00130389 0.14D-03 0.14D-03 7.88
3 1 2 1.27371420 -0.98627931 -247.54185095 -0.00024529 -0.00036811 0.19D-05 0.33D-06 12.10
4 1 2 1.27381946 -0.98631354 -247.54188517 -0.00003423 0.00000676 0.13D-07 0.84D-08 16.80
5 1 2 1.27381806 -0.98631314 -247.54188477 0.00000040 -0.00000213 0.47D-09 0.49D-10 21.22
6 1 2 1.27381840 -0.98631324 -247.54188487 -0.00000010 0.00000005 0.55D-11 0.20D-11 25.67
Energies without level shift correction:
6 1 2 1.27381840 -0.90416772 -247.45973935
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00537615 0.00277057
Space S -0.17862214 0.08871361
Space P -0.72016943 0.18233422
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 11.3%
S 8.0% 4.4%
P 0.3% 69.1% 3.3%
Initialization: 1.5%
Other: 2.0%
Total CPU: 25.7 seconds
=====================================
gnormi= 1.00277057 gnorms= 0.08871361 gnormp= 0.18233422 gnorm= 1.27381840
ecorri= -0.00537615 ecorrs= -0.17862214 ecorrp= -0.72016943 ecorr= -0.98631324
Reference coefficients greater than 0.0500000
=============================================
2222222220022222/\ 0.6599645
22222222/\02222220 -0.5648809
2222222/2\02222220 0.2461870
22222222//022222\\ 0.2025191
222222220202222220 0.1586585
22222222/0\2222220 -0.1409994
222222222202222200 -0.1286371
222222220002222222 -0.0903586
2222222/2/022222\\ -0.0701359
222222220/\2222220 0.0700145
22222222/\022222/\ 0.0683561
222222202002222222 0.0682944
2222222/20\22222/\ -0.0592678
222222222002222220 -0.0588977
2222222/\202222220 0.0583725
222222222/\2222200 -0.0575387
222222202202222220 -0.0519398
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 0.00277057 -0.00537615 0.97458404
Singles 0.08871361 -0.17862213 -0.38970065
Pairs 0.18233422 -0.72016941 -1.57119662
Total 1.27381840 -0.90416769 -0.98631324
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -246.55557163
Nuclear energy 206.52197735
Kinetic energy 247.36769918
One electron energy -740.97769600
Two electron energy 286.91383377
Virial quotient -1.00070416
Correlation energy -0.98631324
!RSPT2 STATE 2.1 Energy -247.541884874609
Properties without orbital relaxation:
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.23061850
Dipole moment /Debye 0.00000000 0.00000000 -3.12771536
!RSPT expec <2.1|H|2.1> -247.328657734995
Correlation energy -0.98477127
!RSPT3 STATE 2.1 Energy -247.540342902656
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3698.34 500 700 610 900 950 970 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 20.60 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 346.68 123.98 135.06 24.45 63.04 0.01
REAL TIME * 365.64 SEC
DISK USED * 12.15 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: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 77 conf 95 CSFs
N elec internal: 8673 conf 17815 CSFs
N-1 el internal: 11646 conf 40362 CSFs
N-2 el internal: 7608 conf 40722 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 6 ( 0 4 0 2 )
Number of external orbitals: 367 ( 130 69 112 56 )
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 -246.53367377
2 -246.55557163
1 -246.84493491
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.59D-02
Number of N-2 electron functions: 324
Number of N-1 electron functions: 40362
Number of internal configurations: 7705
Number of singly external configurations: 2778668
Number of doubly external configurations: 5521730
Total number of contracted configurations: 8308103
Total number of uncontracted configurations: 736778066
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.28D-01 FXMAX= 0.29D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 206.52197735
Core energy: -308.35645909
Zeroth-order valence energy: -20.29007292
Zeroth-order total energy: -122.12455465
First-order energy: -124.40911912
Diagonal Coupling coefficients finished. Storage: 4067578 words, CPU-Time: 0.10 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 531330 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 1.07776923 -0.02333077 -246.55700454 -0.02333077 -0.86690702 0.78D-01 0.18D+00 4.57
2 1 3 1.26133792 -0.94910975 -247.48278352 -0.92577899 0.00015688 0.21D-03 0.12D-03 8.97
3 1 3 1.26177739 -0.94981340 -247.48348717 -0.00070364 -0.00036355 0.97D-05 0.57D-06 13.38
4 1 3 1.26191695 -0.94986009 -247.48353386 -0.00004669 0.00000077 0.27D-06 0.23D-07 17.81
5 1 3 1.26193775 -0.94986649 -247.48354026 -0.00000640 -0.00000402 0.44D-07 0.11D-08 22.14
6 1 3 1.26193921 -0.94986694 -247.48354071 -0.00000045 -0.00000002 0.15D-08 0.90D-10 26.32
7 1 3 1.26194067 -0.94986738 -247.48354115 -0.00000044 -0.00000014 0.28D-09 0.56D-11 30.82
Energies without level shift correction:
7 1 3 1.26194067 -0.87128518 -247.40495895
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00421139 0.00223799
Space S -0.15150652 0.07784218
Space P -0.71556727 0.18186050
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 12.6%
S 7.8% 4.5%
P 0.3% 68.5% 3.3%
Initialization: 1.3%
Other: 1.8%
Total CPU: 30.8 seconds
=====================================
gnormi= 1.00223799 gnorms= 0.07784218 gnormp= 0.18186050 gnorm= 1.26194067
ecorri= -0.00421139 ecorrs= -0.15150652 ecorrp= -0.71556727 ecorr= -0.94986738
Reference coefficients greater than 0.0500000
=============================================
2222222/2\02222220 -0.5468934
222222220202222220 -0.4263696
2222222220022222/\ 0.3142506
22222222/0\2222220 0.2943385
22222222/\02222220 -0.2678406
222222222202222200 0.2065974
22222222//022222\\ -0.1949089
22222222/\022222/\ -0.1455630
2222222/\202222220 0.1169903
2222222//\\2222220 0.1087686
2222222/20\22222/\ 0.1036746
222222202202222220 0.1014603
222222222002222202 0.0900846
222222220022222220 0.0892225
2222222//2022222\\ 0.0874549
2222222/0\02222222 0.0836578
222222202002222222 -0.0835231
222222222022222200 -0.0811018
222222220//22222\\ 0.0799328
222222220002222222 0.0795715
22222222/2\2222200 -0.0790060
2222222/2/022222\\ -0.0768684
2222222/\2022222/\ 0.0725453
2222222/2\022222/\ -0.0674256
222222220/\22222/\ 0.0569098
2222222/\002222222 -0.0560022
222222202//22222\\ -0.0506922
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 0.00223799 -0.00421139 0.94068491
Singles 0.07784218 -0.15150651 -0.33034212
Pairs 0.18186050 -0.71556725 -1.56021016
Total 1.26194067 -0.87128515 -0.94986738
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -246.53367377
Nuclear energy 206.52197735
Kinetic energy 247.62879354
One electron energy -740.85049522
Two electron energy 286.84497672
Virial quotient -0.99941343
Correlation energy -0.94986738
!RSPT2 STATE 3.1 Energy -247.483541146170
Properties without orbital relaxation:
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.43866543
Dipole moment /Debye 0.00000000 0.00000000 -1.11490328
!RSPT expec <3.1|H|3.1> -247.289194105673
Correlation energy -0.95342185
!RSPT3 STATE 3.1 Energy -247.487095625389
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3698.34 500 700 610 900 950 970 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 20.60 500 610 700 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 * 476.39 129.71 123.98 135.06 24.45 63.04 0.01
REAL TIME * 497.61 SEC
DISK USED * 12.15 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: 4
Number of reference states: 1 Roots: 4
Reference symmetry: 1 Singlet
Number of electrons: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 77 conf 95 CSFs
N elec internal: 8673 conf 17815 CSFs
N-1 el internal: 11646 conf 40362 CSFs
N-2 el internal: 7608 conf 40722 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 6 ( 0 4 0 2 )
Number of external orbitals: 367 ( 130 69 112 56 )
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
4 -246.49612704
2 -246.55557163
3 -246.53367377
1 -246.84493491
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.14D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 40362
Number of internal configurations: 7705
Number of singly external configurations: 2778668
Number of doubly external configurations: 5521730
Total number of contracted configurations: 8308103
Total number of uncontracted configurations: 736778066
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.16D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 206.52197735
Core energy: -308.35645909
Zeroth-order valence energy: -20.32789295
Zeroth-order total energy: -122.16237469
First-order energy: -124.33375236
Diagonal Coupling coefficients finished. Storage: 4067578 words, CPU-Time: 0.10 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 531330 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 4 1.12821809 -0.03846543 -246.53459247 -0.03846543 -0.93391984 0.13D+00 0.18D+00 5.16
2 1 4 1.31085369 -1.02867273 -247.52479977 -0.99020730 0.00198772 0.14D-03 0.14D-03 9.57
3 1 4 1.31029473 -1.02903086 -247.52515791 -0.00035814 -0.00040561 0.20D-05 0.38D-06 14.07
4 1 4 1.31034777 -1.02904946 -247.52517651 -0.00001860 0.00001422 0.14D-07 0.77D-08 18.55
5 1 4 1.31034844 -1.02904968 -247.52517673 -0.00000022 -0.00000233 0.31D-09 0.79D-10 23.03
6 1 4 1.31034844 -1.02904968 -247.52517673 0.00000000 0.00000015 0.44D-11 0.16D-11 27.27
Energies without level shift correction:
6 1 4 1.31034844 -0.93594515 -247.43207219
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00571834 0.00296976
Space S -0.21163261 0.12561800
Space P -0.71859420 0.18176068
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 16.4%
S 7.6% 4.3%
P 0.3% 65.2% 3.1%
Initialization: 1.5%
Other: 1.8%
Total CPU: 27.3 seconds
=====================================
gnormi= 1.00296976 gnorms= 0.12561800 gnormp= 0.18176068 gnorm= 1.31034844
ecorri= -0.00571834 ecorrs= -0.21163261 ecorrp= -0.71859420 ecorr= -1.02904968
Reference coefficients greater than 0.0500000
=============================================
22222222/\02222220 0.6896778
2222222220022222/\ 0.6124958
22222222/\02222202 -0.1412481
2222222202022222/\ -0.1270608
222222222/\2222200 -0.1223318
2222222/\202222220 -0.1139197
22222222//022222\\ -0.1112146
2222222/\002222222 -0.1051471
22222222/0\22222/\ -0.1000551
2222222/2\022222/\ 0.0851858
222222220002222222 -0.0754475
2222222/\/\22222/\ 0.0642414
2222222//\/22222\\ 0.0595102
222222222002222220 0.0534784
222222220202222220 0.0528113
Coefficients of singly external configurations greater than 0.0500000
=====================================================================
2222222220022222\0 4.4 0.0549296
RESULTS FOR STATE 4.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00296976 -0.00571834 1.01647529
Singles 0.12561800 -0.21163259 -0.46537014
Pairs 0.18176068 -0.71859419 -1.58015484
Total 1.31034844 -0.93594512 -1.02904968
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -246.49612704
Nuclear energy 206.52197735
Kinetic energy 247.32138467
One electron energy -740.83228455
Two electron energy 286.78513047
Virial quotient -1.00082400
Correlation energy -1.02904968
!RSPT2 STATE 4.1 Energy -247.525176726739
Properties without orbital relaxation:
!RSPT2 STATE 4.1 Dipole moment 0.00000000 0.00000000 -1.18766516
Dipole moment /Debye 0.00000000 0.00000000 -3.01854601
!RSPT expec <4.1|H|4.1> -247.268291847935
Correlation energy -1.01180492
!RSPT3 STATE 4.1 Energy -247.507931966918
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3698.34 500 700 610 900 950 970 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 20.60 500 610 700 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 * 602.02 125.62 129.71 123.98 135.06 24.45 63.04 0.01
REAL TIME * 625.35 SEC
DISK USED * 12.15 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: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 77 conf 95 CSFs
N elec internal: 8673 conf 17815 CSFs
N-1 el internal: 11646 conf 40362 CSFs
N-2 el internal: 7608 conf 40722 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 6 ( 0 4 0 2 )
Number of external orbitals: 367 ( 130 69 112 56 )
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 -246.84493491
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.54D-03
Number of N-2 electron functions: 324
Number of N-1 electron functions: 40362
Number of internal configurations: 7705
Number of singly external configurations: 2778668
Number of doubly external configurations: 5521730
Total number of contracted configurations: 8308103
Total number of uncontracted configurations: 736778066
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.66D-02 FXMAX= 0.69D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 206.52197735
Core energy: -308.35645909
Zeroth-order valence energy: -13.34686781
Zeroth-order total energy: -115.18134954
First-order energy: -131.66358536
Diagonal Coupling coefficients finished. Storage: 4067578 words, CPU-Time: 0.10 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 531330 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 1.05849814 -0.01754944 -246.86248435 -0.01754944 -0.84855451 0.58D-01 0.17D+00 1.42
2 1 1 1.23321138 -0.91822322 -247.76315813 -0.90067378 0.00151804 0.37D-04 0.76D-04 5.68
3 1 1 1.23165185 -0.91804723 -247.76298214 0.00017599 -0.00020424 0.26D-06 0.65D-07 10.09
4 1 1 1.23169930 -0.91806218 -247.76299709 -0.00001495 0.00000364 0.31D-09 0.86D-09 14.42
5 1 1 1.23169800 -0.91806179 -247.76299669 0.00000039 -0.00000056 0.55D-11 0.13D-11 18.81
6 1 1 1.23169809 -0.91806181 -247.76299672 -0.00000002 0.00000001 0.10D-13 0.26D-13 23.23
Energies without level shift correction:
6 1 1 1.23169809 -0.84855239 -247.69348729
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00419329 0.00189298
Space S -0.14395307 0.05720897
Space P -0.70040603 0.17259613
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 3.1%
S 8.7% 4.9%
P 0.4% 75.4% 3.6%
Initialization: 1.7%
Other: 2.2%
Total CPU: 23.2 seconds
=====================================
gnormi= 1.00189298 gnorms= 0.05720897 gnormp= 0.17259613 gnorm= 1.23169809
ecorri= -0.00419329 ecorrs= -0.14395307 ecorrp= -0.70040603 ecorr= -0.91806181
Reference coefficients greater than 0.0500000
=============================================
222222222002222220 0.9442888
22222222//022222\\ 0.1522364
222222220202222220 -0.1401179
222222222002222202 -0.1396362
2222222/\/\2222220 0.1057635
2222222/20/22222\\ 0.1001204
22222222/\022222/\ -0.0720370
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 0.00189298 -0.00419329 0.90898824
Singles 0.05720897 -0.14395307 -0.31149005
Pairs 0.17259613 -0.70040603 -1.51556000
Total 1.23169809 -0.84855238 -0.91806181
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -246.84493491
Nuclear energy 206.52197735
Kinetic energy 247.12043990
One electron energy -741.55569219
Two electron energy 287.27071812
Virial quotient -1.00260018
Correlation energy -0.91806181
!RSPT2 STATE 1.1 Energy -247.762996717981
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.88369623
Dipole moment /Debye 0.00000000 0.00000000 -2.24598466
!RSPT expec <1.1|H|1.1> -247.612824639125
Correlation energy -0.94580831
!RSPT3 STATE 1.1 Energy -247.790743217784
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3698.34 500 700 610 900 950 970 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 20.60 500 610 700 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 * 724.21 122.19 125.62 129.71 123.98 135.06 24.45 63.04 0.01
REAL TIME * 749.73 SEC
DISK USED * 12.15 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: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 77 conf 95 CSFs
N elec internal: 8673 conf 17815 CSFs
N-1 el internal: 11646 conf 40362 CSFs
N-2 el internal: 7608 conf 40722 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 6 ( 0 4 0 2 )
Number of external orbitals: 367 ( 130 69 112 56 )
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 -246.55557163
1 -246.84493491
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.77D-02
Number of N-2 electron functions: 324
Number of N-1 electron functions: 40362
Number of internal configurations: 7705
Number of singly external configurations: 2778668
Number of doubly external configurations: 5521730
Total number of contracted configurations: 8308103
Total number of uncontracted configurations: 736778066
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.27D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 206.52197735
Core energy: -308.35645909
Zeroth-order valence energy: -13.21132383
Zeroth-order total energy: -115.04580557
First-order energy: -131.50976607
Diagonal Coupling coefficients finished. Storage: 4067578 words, CPU-Time: 0.10 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 531330 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 1.06985009 -0.02095503 -246.57652666 -0.02095503 -0.88071303 0.70D-01 0.18D+00 3.55
2 1 2 1.24965802 -0.95676910 -247.51234074 -0.93581408 0.00115626 0.79D-04 0.99D-04 7.96
3 1 2 1.24862816 -0.95689087 -247.51246251 -0.00012177 -0.00027409 0.58D-06 0.17D-06 12.28
4 1 2 1.24871719 -0.95691907 -247.51249070 -0.00002819 0.00000449 0.16D-08 0.25D-08 16.63
5 1 2 1.24871477 -0.95691834 -247.51248998 0.00000072 -0.00000111 0.27D-10 0.63D-11 20.99
6 1 2 1.24871501 -0.95691842 -247.51249005 -0.00000007 0.00000002 0.10D-12 0.16D-12 25.36
Energies without level shift correction:
6 1 2 1.24871501 -0.88230391 -247.43787555
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00492268 0.00227913
Space S -0.16363830 0.06885616
Space P -0.71374293 0.17757973
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 11.3%
S 8.0% 4.5%
P 0.4% 69.1% 3.2%
Initialization: 1.5%
Other: 2.1%
Total CPU: 25.4 seconds
=====================================
gnormi= 1.00227913 gnorms= 0.06885616 gnormp= 0.17757973 gnorm= 1.24871501
ecorri= -0.00492268 ecorrs= -0.16363830 ecorrp= -0.71374293 ecorr= -0.95691842
Reference coefficients greater than 0.0500000
=============================================
2222222220022222/\ 0.6599645
22222222/\02222220 -0.5648809
2222222/2\02222220 0.2461870
22222222//022222\\ 0.2025191
222222220202222220 0.1586585
22222222/0\2222220 -0.1409994
222222222202222200 -0.1286371
222222220002222222 -0.0903586
2222222/2/022222\\ -0.0701359
222222220/\2222220 0.0700145
22222222/\022222/\ 0.0683561
222222202002222222 0.0682944
2222222/20\22222/\ -0.0592678
222222222002222220 -0.0588977
2222222/\202222220 0.0583725
222222222/\2222200 -0.0575387
222222202202222220 -0.0519398
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 0.00227913 -0.00492268 0.94624044
Singles 0.06885616 -0.16363830 -0.35495366
Pairs 0.17757973 -0.71374292 -1.54820520
Total 1.24871501 -0.88230390 -0.95691842
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -246.55557163
Nuclear energy 206.52197735
Kinetic energy 247.39039393
One electron energy -741.08571288
Two electron energy 287.05124548
Virial quotient -1.00049354
Correlation energy -0.95691842
!RSPT2 STATE 2.1 Energy -247.512490050019
Properties without orbital relaxation:
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.25321934
Dipole moment /Debye 0.00000000 0.00000000 -3.18515721
!RSPT expec <2.1|H|2.1> -247.340886113324
Correlation energy -0.98063397
!RSPT3 STATE 2.1 Energy -247.536205602484
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3698.34 500 700 610 900 950 970 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 20.60 500 610 700 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 * 848.03 123.82 122.19 125.62 129.71 123.98 135.06 24.45 63.04 0.01
REAL TIME * 875.63 SEC
DISK USED * 12.15 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: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 77 conf 95 CSFs
N elec internal: 8673 conf 17815 CSFs
N-1 el internal: 11646 conf 40362 CSFs
N-2 el internal: 7608 conf 40722 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 6 ( 0 4 0 2 )
Number of external orbitals: 367 ( 130 69 112 56 )
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 -246.53367377
2 -246.55557163
1 -246.84493491
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.59D-02
Number of N-2 electron functions: 324
Number of N-1 electron functions: 40362
Number of internal configurations: 7705
Number of singly external configurations: 2778668
Number of doubly external configurations: 5521730
Total number of contracted configurations: 8308103
Total number of uncontracted configurations: 736778066
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.28D-01 FXMAX= 0.29D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 206.52197735
Core energy: -308.35645909
Zeroth-order valence energy: -13.29201356
Zeroth-order total energy: -115.12649530
First-order energy: -131.40717847
Diagonal Coupling coefficients finished. Storage: 4067578 words, CPU-Time: 0.10 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 531330 words, CPU-time: 0.01 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 1.05825675 -0.01747703 -246.55115080 -0.01747703 -0.84657955 0.58D-01 0.18D+00 4.48
2 1 3 1.23671737 -0.92128922 -247.45496300 -0.90381220 0.00013811 0.94D-04 0.87D-04 8.87
3 1 3 1.23683463 -0.92175581 -247.45542958 -0.00046659 -0.00024530 0.70D-06 0.17D-06 13.25
4 1 3 1.23694659 -0.92179101 -247.45546478 -0.00003519 0.00000008 0.57D-08 0.23D-08 17.48
5 1 3 1.23694643 -0.92179097 -247.45546474 0.00000004 -0.00000119 0.88D-10 0.19D-10 21.72
Energies without level shift correction:
5 1 3 1.23694643 -0.85070704 -247.38438081
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00384184 0.00180940
Space S -0.13788518 0.05806117
Space P -0.70898002 0.17707585
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 17.4%
S 7.6% 4.2%
P 0.3% 63.5% 3.1%
Initialization: 1.8%
Other: 2.0%
Total CPU: 21.7 seconds
=====================================
gnormi= 1.00180940 gnorms= 0.05806117 gnormp= 0.17707585 gnorm= 1.23694643
ecorri= -0.00384184 ecorrs= -0.13788518 ecorrp= -0.70898002 ecorr= -0.92179097
Reference coefficients greater than 0.0500000
=============================================
2222222/2\02222220 -0.5468934
222222220202222220 -0.4263696
2222222220022222/\ 0.3142506
22222222/0\2222220 0.2943385
22222222/\02222220 -0.2678406
222222222202222200 0.2065974
22222222//022222\\ -0.1949089
22222222/\022222/\ -0.1455630
2222222/\202222220 0.1169903
2222222//\\2222220 0.1087686
2222222/20\22222/\ 0.1036746
222222202202222220 0.1014603
222222222002222202 0.0900846
222222220022222220 0.0892225
2222222//2022222\\ 0.0874549
2222222/0\02222222 0.0836578
222222202002222222 -0.0835231
222222222022222200 -0.0811018
222222220//22222\\ 0.0799328
222222220002222222 0.0795715
22222222/2\2222200 -0.0790060
2222222/2/022222\\ -0.0768684
2222222/\2022222/\ 0.0725453
2222222/2\022222/\ -0.0674256
222222220/\22222/\ 0.0569098
2222222/\002222222 -0.0560022
222222202//22222\\ -0.0506922
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 0.00180940 -0.00384183 0.91346523
Singles 0.05806117 -0.13788518 -0.29881335
Pairs 0.17707585 -0.70898000 -1.53644284
Total 1.23694643 -0.85070702 -0.92179097
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -246.53367377
Nuclear energy 206.52197735
Kinetic energy 247.62124352
One electron energy -740.87684227
Two electron energy 286.89940018
Virial quotient -0.99933051
Correlation energy -0.92179097
!RSPT2 STATE 3.1 Energy -247.455464735621
Properties without orbital relaxation:
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.42034039
Dipole moment /Debye 0.00000000 0.00000000 -1.06832873
!RSPT expec <3.1|H|3.1> -247.301789481372
Correlation energy -0.95011823
!RSPT3 STATE 3.1 Energy -247.483792000480
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3698.34 500 700 610 900 950 970 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 20.60 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 967.02 118.99 123.82 122.19 125.62 129.71 123.98 135.06 24.45 63.04 0.01
REAL TIME * 996.53 SEC
DISK USED * 12.15 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: 4
Number of reference states: 1 Roots: 4
Reference symmetry: 1 Singlet
Number of electrons: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 77 conf 95 CSFs
N elec internal: 8673 conf 17815 CSFs
N-1 el internal: 11646 conf 40362 CSFs
N-2 el internal: 7608 conf 40722 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 6 ( 0 4 0 2 )
Number of external orbitals: 367 ( 130 69 112 56 )
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
4 -246.49612704
2 -246.55557163
3 -246.53367377
1 -246.84493491
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.14D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 40362
Number of internal configurations: 7705
Number of singly external configurations: 2778668
Number of doubly external configurations: 5521730
Total number of contracted configurations: 8308103
Total number of uncontracted configurations: 736778066
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.16D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 206.52197735
Core energy: -308.35645909
Zeroth-order valence energy: -13.26236581
Zeroth-order total energy: -115.09684755
First-order energy: -131.39927950
Diagonal Coupling coefficients finished. Storage: 4067578 words, CPU-Time: 0.10 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 531330 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 4 1.08752479 -0.02625744 -246.52238448 -0.02625744 -0.90330524 0.88D-01 0.18D+00 5.08
2 1 4 1.26636624 -0.98500032 -247.48112736 -0.95874288 0.00149739 0.71D-04 0.94D-04 9.31
3 1 4 1.26566190 -0.98517768 -247.48130473 -0.00017737 -0.00028374 0.58D-06 0.15D-06 13.56
4 1 4 1.26571607 -0.98519532 -247.48132237 -0.00001764 0.00000706 0.19D-08 0.23D-08 17.78
5 1 4 1.26571476 -0.98519493 -247.48132198 0.00000039 -0.00000113 0.27D-10 0.81D-11 21.98
6 1 4 1.26571489 -0.98519497 -247.48132202 -0.00000004 0.00000004 0.15D-12 0.15D-12 26.19
Energies without level shift correction:
6 1 4 1.26571489 -0.90548051 -247.40160755
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00522630 0.00242910
Space S -0.18785031 0.08604678
Space P -0.71240390 0.17723900
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 16.8%
S 7.8% 4.4%
P 0.3% 64.3% 3.2%
Initialization: 1.5%
Other: 1.8%
Total CPU: 26.2 seconds
=====================================
gnormi= 1.00242910 gnorms= 0.08604678 gnormp= 0.17723900 gnorm= 1.26571489
ecorri= -0.00522630 ecorrs= -0.18785031 ecorrp= -0.71240390 ecorr= -0.98519497
Reference coefficients greater than 0.0500000
=============================================
22222222/\02222220 0.6896778
2222222220022222/\ 0.6124958
22222222/\02222202 -0.1412481
2222222202022222/\ -0.1270608
222222222/\2222200 -0.1223318
2222222/\202222220 -0.1139197
22222222//022222\\ -0.1112146
2222222/\002222222 -0.1051471
22222222/0\22222/\ -0.1000551
2222222/2\022222/\ 0.0851858
222222220002222222 -0.0754475
2222222/\/\22222/\ 0.0642414
2222222//\/22222\\ 0.0595102
222222222002222220 0.0534784
222222220202222220 0.0528113
RESULTS FOR STATE 4.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00242910 -0.00522630 0.97382215
Singles 0.08604678 -0.18785030 -0.40877562
Pairs 0.17723900 -0.71240389 -1.55024151
Total 1.26571489 -0.90548050 -0.98519497
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -246.49612704
Nuclear energy 206.52197735
Kinetic energy 247.35579298
One electron energy -740.98877877
Two electron energy 286.98547939
Virial quotient -1.00050748
Correlation energy -0.98519497
!RSPT2 STATE 4.1 Energy -247.481322018562
Properties without orbital relaxation:
!RSPT2 STATE 4.1 Dipole moment 0.00000000 0.00000000 -1.21547563
Dipole moment /Debye 0.00000000 0.00000000 -3.08922855
!RSPT expec <4.1|H|4.1> -247.290362232358
Correlation energy -1.00527529
!RSPT3 STATE 4.1 Energy -247.501402339302
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 3698.34 500 700 610 900 950 970 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 20.60 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT
CPU TIMES * 1091.37 124.35 118.99 123.82 122.19 125.62 129.71 123.98 135.06 24.45 63.04
REAL TIME * 1123.00 SEC
DISK USED * 12.15 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -247.501402339302
RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
-247.50140234 -247.48379200 -247.53620560 -247.79074322 -247.50793197 -247.48709563 -247.54034290 -247.79089636
**********************************************************************************************************************************
Molpro calculation terminated
Reference in New Issue Copy Permalink