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CASPT3/Data/archive/triazine_cas10pt3_avtz_S0min_sa9_3Ep.out

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data Martial
2022-03-16 12:56:46 +01:00
Working directory : /state/partition4/1197636/molpro.Ka13Rlh9Ir/
Global scratch directory : /state/partition4/1197636/molpro.Ka13Rlh9Ir/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition4/1197636/molpro.Ka13Rlh9Ir/
id : irsamc
Nodes nprocs
compute-14-5.local 1
GA implementation: MPI file
GA implementation (serial work in mppx): MPI file
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
Variables initialized (1009), CPU time= 0.01 sec
***,triazine, CASPT3(6,10)/aug-cc-pVTZ 1A1' and 2A1'(pi,pi*),1A2'(pi,pi*),1E'(pi,pi*
memory,2000,m
file,2,triaz_sa9cas10_avtz_ep.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
9
CC3/aug-cc-pVTZ S0 optimised geometry
C 0.00000000 -2.11414732 -1.22060353
C 0.00000000 0.00000000 2.44120705
C 0.00000000 2.11414732 -1.22060353
N 0.00000000 -2.24624733 1.29687150
N 0.00000000 2.24624733 1.29687150
N 0.00000000 0.00000000 -2.59374300
H 0.00000000 3.88296710 -2.24183210
H 0.00000000 -3.88296710 -2.24183210
H 0.00000000 0.00000000 4.48366420}
BASIS=AVTZ
INT
{MULTI
occ,11,7,7,3
closed,11,0,7,0
wf,42,1,0
state,5
wf,42,3,0
state,4
canonical
print,orbitals,civector}
{RS3,shift=0.3,maxiti=500
wf,42,1,0}
{RS3,shift=0.3,maxiti=500
wf,42,1,0
state,1,2}
{RS3,shift=0.3,maxiti=500
wf,42,1,0
state,1,3}
{RS3,shift=0.3,maxiti=500
wf,42,1,0
state,1,4}
{RS3,shift=0.3,maxiti=500
wf,42,1,0
state,1,5}
{RS3,shift=0.3,maxiti=500
wf,42,3,0}
{RS3,shift=0.3,maxiti=500
wf,42,3,0
state,1,2}
{RS3,shift=0.3,maxiti=500
wf,42,3,0
state,1,3}
{RS3,shift=0.3,maxiti=500
wf,42,3,0
state,1,4}
{RS3,shift=0.3,ipea=0.25,maxiti=500
wf,42,1,0}
{RS3,shift=0.3,ipea=0.25,maxiti=500
wf,42,1,0
state,1,2}
{RS3,shift=0.3,ipea=0.25,maxiti=500
wf,42,1,0
state,1,3}
{RS3,shift=0.3,ipea=0.25,maxiti=500
wf,42,1,0
state,1,4}
{RS3,shift=0.3,ipea=0.25,maxiti=500
wf,42,1,0
state,1,5}
{RS3,shift=0.3,ipea=0.25,maxiti=500
wf,42,3,0}
{RS3,shift=0.3,ipea=0.25,maxiti=500
wf,42,3,0
state,1,2}
{RS3,shift=0.3,ipea=0.25,maxiti=500
wf,42,3,0
state,1,3}
{RS3,shift=0.3,ipea=0.25,maxiti=500
wf,42,3,0
state,1,4}
Commands initialized (810), CPU time= 0.01 sec, 661 directives.
Default parameters read. Elapsed time= 0.09 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2021.2 linked Jun 2 2021 16:00:59
**********************************************************************************************************************************
LABEL * triazine, CASPT3(6,10)/aug-cc-pVTZ 1A1' and 2A1'(pi,pi*),1A2'(pi,pi*),
64 bit serial version DATE: 03-Feb-22 TIME: 23:32:14
**********************************************************************************************************************************
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 triaz_sa9cas10_avtz_ep.wfu assigned. Implementation=df Size= 50.05 MB
PROGRAM * RESTART
Reading variables from file 2
_AVOGAD = 0.60221367D+24 1/MOL
_BOLTZ = 0.00000000
_JOULE = 0.00000000
_PLANCK = 0.00000000
_ENULL = 0.00000000
_AMU2AU = 1822.88839000
_EV = 0.03674932
_KJOULE = 0.00038088
_KJOULE/MOL = 0.00038088
_CM = 0.00000456
_CM-1 = 0.00000456
_DEB2SI = 0.00000000
_KCAL = 0.00159360
_KCAL/MOL = 0.00159360
_KELVIN = 0.00000317
_HERTZ = 0.00000000
_HZ = 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 = NEVPT2
_DMX_SCF = 0.00000000
_DMY_SCF = 0.00000000
_DMZ_SCF = -0.00000000
_HOMO = 1.40000000
_EHOMO = -0.43544141
_LUMO = 2.40000000
_ELUMO = 0.09798034
_ENERGC = -279.53404652
_ENERGU = -279.43950641
_ENERGY = -279.54735713
_ENERGY_METHOD = NEVPT2
_ENERGY_BASIS = aug-cc-pVTZ
_ENERGY_AVRG = -278.58634797
_ENUC = 212.10772655
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2149.20000000
_STATUS = -1.00000000
_TROV = 1.00000000
_HMAT = -279.32227252
_VERSION = 0.20190010D+07
_DATE = 02-Dec-19
_LASTORB = MCSCF
_MACHINE = 64 bit serial version
_OUTPUT = /home/boggio/TRIAZINE/molpro.xml
_PGROUP = C2v
_TIME = 10:04:00
_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
_DMX_CC(1:9) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
-0.00000000 -0.00000000 -0.00000000
_DMY_CC(1:9) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
-0.00000000 -0.00000000 -0.00000000
_DMZ_CC(1:9) = 0.00000004 0.00000004 0.00000004 0.00000004 0.00000004 0.00000004
0.00000004 0.00000004 0.00000004
_DMX_NUC(1:9) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
_DMY_NUC(1:9) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
_DMZ_NUC(1:9) = -0.00000006 -0.00000006 -0.00000006 -0.00000006 -0.00000006 -0.00000006
-0.00000006 -0.00000006 -0.00000006
_TRDMX(1:8) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
-0.00000000 -0.00000000
_TRDMY(1:8) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.93873564
-0.50052594 1.69373734
_TRDMZ(1:8) = 0.00000007 0.93873568 0.50052599 1.69373726 -0.00000000 -0.00000000
-0.00000000 -0.00000000
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
2143 2144 2145 2146 2147 2148 2149
MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.17 0.03
REAL TIME * 0.25 SEC
DISK USED * 61.54 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 -2.114147320 -1.220603530
2 C 6.00 0.000000000 2.114147320 -1.220603530
3 C 6.00 0.000000000 0.000000000 2.441207050
4 N 7.00 0.000000000 -2.246247330 1.296871500
5 N 7.00 0.000000000 2.246247330 1.296871500
6 N 7.00 0.000000000 0.000000000 -2.593743000
7 H 1.00 0.000000000 3.882967100 -2.241832100
8 H 1.00 0.000000000 -3.882967100 -2.241832100
9 H 1.00 0.000000000 0.000000000 4.483664200
Bond lengths in Bohr (Angstrom)
1-4 2.520938504 1-6 2.520938495 1-8 2.042457149 2-5 2.520938504 2-6 2.520938495
( 1.334023206) ( 1.334023202) ( 1.080821778) ( 1.334023206) ( 1.334023202)
2-7 2.042457149 3-4 2.520938500 3-5 2.520938500 3-9 2.042457150
( 1.080821778) ( 1.334023204) ( 1.334023204) ( 1.080821778)
Bond angles
1-4-3 113.99252215 1-6-2 113.99252237 2-5-3 113.99252215 4-1-6 126.00747776
4-1-8 116.99626091 4-3-5 126.00747781 4-3-9 116.99626109 5-2-6 126.00747776
5-2-7 116.99626091 5-3-9 116.99626109 6-1-8 116.99626133 6-2-7 116.99626133
NUCLEAR CHARGE: 42
NUMBER OF PRIMITIVE AOS: 483
NUMBER OF SYMMETRY AOS: 423
NUMBER OF CONTRACTIONS: 345 ( 125A1 + 66B1 + 103B2 + 51A2 )
NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 27 ( 12A1 + 4B1 + 9B2 + 2A2 )
NUCLEAR REPULSION ENERGY 212.10772655
Eigenvalues of metric
1 0.188E-04 0.314E-04 0.422E-04 0.502E-04 0.112E-03 0.152E-03 0.254E-03 0.346E-03
2 0.139E-02 0.207E-02 0.300E-02 0.321E-02 0.551E-02 0.648E-02 0.996E-02 0.127E-01
3 0.188E-04 0.314E-04 0.422E-04 0.431E-04 0.152E-03 0.228E-03 0.254E-03 0.346E-03
4 0.139E-02 0.300E-02 0.321E-02 0.412E-02 0.648E-02 0.122E-01 0.127E-01 0.139E-01
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
2545.156 MB (compressed) written to integral file ( 59.7%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 454419712. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999465 RECORD LENGTH: 524288
Memory used in sort: 32.56 MW
SORT1 READ 532910591. AND WROTE 446884097. INTEGRALS IN 1284 RECORDS. CPU TIME: 8.74 SEC, REAL TIME: 11.62 SEC
SORT2 READ 446884097. AND WROTE 454419712. INTEGRALS IN 9709 RECORDS. CPU TIME: 5.15 SEC, REAL TIME: 6.65 SEC
FILE SIZES: FILE 1: 2577.9 MBYTE, FILE 4: 5385.5 MBYTE, TOTAL: 7963.4 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 2190.55 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
2143 2144 2145 2146 2147 2148 2149
MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 37.92 37.73 0.03
REAL TIME * 48.69 SEC
DISK USED * 7.47 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: 10 ( 0 7 0 3 )
Number of external orbitals: 317 ( 114 59 96 48 )
State symmetry 1
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 5
Number of CSFs: 2528 (7232 determinants, 14400 intermediate states)
State symmetry 2
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=3
Number of states: 4
Number of CSFs: 2422 (7168 determinants, 14400 intermediate states)
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state 1.1)
Wavefunction dump at record 2141.2
Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
Weight factors for state symmetry 1: 0.11111 0.11111 0.11111 0.11111 0.11111
Weight factors for state symmetry 2: 0.11111 0.11111 0.11111 0.11111
Number of orbital rotations: 2483 ( 0 closed/active, 1926 closed/virtual, 0 active/active, 557 active/virtual )
Total number of variables: 67315
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 21 53 0 -278.58634797 -278.58634797 -0.00000000 0.00005837 0.00000001 0.00000004 0.13E-06 7.25
CONVERGENCE REACHED! Final gradient: 0.00000004 ( 0.36E-07)
Final energy: -278.58634797
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 4 1 s -0.57662 6 1 s 0.81546
2.1 2.00000 0.00000 4 1 s 0.81570 6 1 s 0.57680
3.1 2.00000 0.00000 1 1 s -0.57776 3 1 s 0.81710
4.1 2.00000 0.00000 1 1 s 0.81708 3 1 s 0.57774
5.1 2.00000 0.00000 1 2 s 0.47571 3 2 s 0.33638 4 2 s 0.54726 6 2 s 0.38697
6.1 2.00000 0.00000 1 2 s 0.27398 3 2 s -0.38747 4 2 s -0.44754 6 2 s 0.63291
7.1 2.00000 0.00000 1 2 s -0.38904 1 1 pz -0.28606 3 2 s 0.55019 4 1 pz 0.39824
6 2 s 0.27992 9 1 s 0.31635
8.1 2.00000 0.00000 1 1 pz 0.25807 1 1 py 0.44699 3 1 pz -0.36497 7 1 s -0.56145
7 3 s 0.27733 9 1 s -0.39701
9.1 2.00000 0.00000 1 1 pz 0.31765 1 1 py 0.28157 3 1 pz 0.56946 4 1 py -0.35655
6 1 pz 0.27236 7 1 s -0.38404 9 1 s 0.54311 9 3 s -0.34473
10.1 2.00000 0.00000 1 2 s 0.35170 4 2 s -0.50437 4 1 py 0.42979 6 2 s -0.35665
6 1 pz 0.35092 7 1 s 0.31217
11.1 2.00000 0.00000 1 1 pz 0.37217 4 1 pz -0.50211 6 1 pz -0.65052
1.2 1.00000 0.00000 1 1 px 0.44545 3 1 px 0.31498 4 1 px 0.47914 6 1 px 0.33880
2.2 1.00000 0.00000 1 1 px 0.31147 3 1 px -0.44048 4 1 px -0.38846 6 1 px 0.54937
3.2 1.00000 0.00000 1 3 px 0.35790 1 4 px 1.48869 3 3 px 0.25307 3 4 px 1.05266
4 4 px -1.14317 6 4 px -0.80834
4.2 1.00000 0.00000 1 1 px -0.45464 3 1 px 0.64296 4 1 px -0.29436 6 1 px 0.41629
5.2 1.00000 0.00000 1 1 px -0.77222 3 1 px -0.54605 4 1 px 0.69915 6 1 px 0.49437
6.2 1.00000 0.00000 1 1 px -0.55025 1 4 px -0.75156 3 1 px -0.38909 3 4 px -0.53143
4 1 px -0.64048 4 3 px 0.69375 4 4 px 0.83899 6 1 px -0.45289
6 3 px 0.49056 6 4 px 0.59325
7.2 1.00000 0.00000 1 3 d1+ -0.25716 3 3 px 0.27174 3 4 px 0.34040 4 1 px 0.65779
4 3 px -0.46455 4 4 px -0.36391 6 1 px -0.93025 6 3 px 0.65697
6 4 px 0.51465
1.3 2.00000 0.00000 4 1 s 0.99873
2.3 2.00000 0.00000 1 1 s 1.00073
3.3 2.00000 0.00000 1 2 s 0.47455 3 1 py -0.25755 4 2 s 0.77515
4.3 2.00000 0.00000 1 2 s -0.67385 3 1 py -0.30133 4 2 s 0.34283 6 1 py 0.37642
7 1 s 0.38745
5.3 2.00000 0.00000 1 1 py 0.29618 1 1 pz -0.51300 3 1 py -0.41886 4 1 py 0.29195
4 1 pz 0.50567 6 1 py -0.41288
6.3 2.00000 0.00000 1 1 py 0.64278 1 1 pz 0.28157 4 1 pz -0.35655 6 1 py -0.30988
7 1 s 0.66517 7 3 s -0.42221
7.3 2.00000 0.00000 3 1 py -0.31881 4 2 s -0.27209 4 1 py 0.78068 6 1 py 0.25656
7 1 s -0.29582
1.4 1.00000 0.00000 1 1 px 0.53947 4 1 px 0.67284
2.4 1.00000 0.00000 1 1 px 0.78746 4 1 px -0.50985
3.4 1.00000 0.00000 1 3 px 0.33281 1 4 px 0.41690 3 3 d2- 0.28065 4 1 px 1.13932
4 3 px -0.80462 4 4 px -0.63032
CI Coefficients of symmetry 1
=============================
2200000 200 0.94099175 -0.12543656 0.00000000 0.00000000 -0.00000000
2ab0000 200 0.00000000 0.00000005 0.24444179 0.56579707 -0.23214272
2ba0000 200 -0.00000000 -0.00000005 -0.24444179 -0.56579707 0.23214272
2200000 ab0 0.01916764 0.45147436 0.22582989 0.06041951 0.38978731
2200000 ba0 -0.01916764 -0.45147436 -0.22582989 -0.06041951 -0.38978731
2a0b000 200 -0.01916764 -0.45147434 0.22582994 0.06041957 0.38978730
2b0a000 200 0.01916764 0.45147434 -0.22582994 -0.06041957 -0.38978730
2002000 200 -0.12533837 -0.15784580 0.37112439 -0.18211700 -0.05094079
a20b000 200 0.00000000 0.00000000 0.29754159 -0.21626542 -0.20056160
b20a000 200 -0.00000000 -0.00000000 -0.29754159 0.21626542 0.20056160
2b00a00 200 -0.00000000 0.00000000 0.20180565 -0.13074232 -0.09563441
2a00b00 200 0.00000000 -0.00000000 -0.20180565 0.13074232 0.09563441
2200000 020 -0.12533837 -0.15784582 -0.12489228 0.02073367 -0.10174028
2202000 000 -0.03389054 -0.02543135 -0.13498982 0.10386468 0.09976862
2a0b000 ba0 -0.00812125 -0.03650135 -0.12311605 0.08069168 0.07634053
2b0a000 ab0 -0.00812125 -0.03650135 -0.12311605 0.08069168 0.07634053
2b0b000 aa0 0.08332659 0.09591312 0.12311605 -0.08069168 -0.07634053
2a0a000 bb0 0.08332659 0.09591312 0.12311605 -0.08069168 -0.07634053
2000000 220 -0.03389054 -0.02543136 -0.11124229 0.05751868 0.05291245
0200000 220 -0.03713829 0.02682335 0.09137735 -0.05496530 -0.04203973
0202000 200 -0.03713829 0.02682334 -0.09137734 0.05496530 0.04203972
2000200 200 -0.03817922 0.03170030 -0.07966682 0.04579831 0.02581169
2200200 000 -0.03817922 0.03170031 0.07966682 -0.04579831 -0.02581169
2b0a000 ba0 -0.07520534 -0.05941177 0.00000000 0.00000000 -0.00000001
2a0b000 ab0 -0.07520534 -0.05941177 0.00000000 0.00000000 -0.00000001
220ba00 000 -0.00743106 0.02354884 0.03491718 0.01578297 0.07147462
220ab00 000 0.00743106 -0.02354884 -0.03491718 -0.01578297 -0.07147462
ba00000 220 -0.00488219 0.04840431 0.04896079 0.01143047 0.07115370
ab00000 220 0.00488219 -0.04840431 -0.04896079 -0.01143047 -0.07115370
2a0b000 020 0.00981113 0.03324296 -0.02217914 -0.01820540 -0.06915261
2b0a000 020 -0.00981113 -0.03324296 0.02217914 0.01820540 0.06915261
2002000 ba0 0.00981113 0.03324296 0.02217914 0.01820540 0.06915261
2002000 ab0 -0.00981113 -0.03324296 -0.02217914 -0.01820540 -0.06915261
2ba0000 020 0.00103320 -0.00600994 0.02339089 0.06600539 -0.03093152
2ab0000 020 -0.00103320 0.00600994 -0.02339089 -0.06600539 0.03093152
20ab000 200 0.00737311 -0.00429549 0.00087925 0.06030827 -0.01364565
20ba000 200 -0.00737311 0.00429549 -0.00087925 -0.06030827 0.01364565
b2a0000 ab0 0.00404881 0.00359349 -0.02886571 -0.06029787 0.03100056
a2b0000 ba0 0.00404881 0.00359349 -0.02886571 -0.06029787 0.03100056
baab000 200 0.00404881 0.00359350 0.02886571 0.06029786 -0.03100056
abba000 200 0.00404881 0.00359350 0.02886571 0.06029786 -0.03100056
ab0ba00 200 -0.05922332 -0.05094878 0.00891861 0.00817931 0.03393221
ba0ab00 200 -0.05922332 -0.05094878 0.00891861 0.00817931 0.03393221
a200a00 bb0 0.05922332 0.05094878 0.00891860 0.00817931 0.03393221
b200b00 aa0 0.05922332 0.05094878 0.00891860 0.00817931 0.03393221
ab02000 ba0 0.00000000 0.00000000 0.05332782 -0.02713893 -0.01400269
ba02000 ab0 0.00000000 0.00000000 0.05332782 -0.02713893 -0.01400269
aa0bb00 200 0.01694934 0.02798232 -0.05201132 0.02755032 0.01062227
bb0aa00 200 0.01694934 0.02798232 -0.05201132 0.02755032 0.01062227
b200a00 ba0 -0.01694934 -0.02798232 -0.05201132 0.02755032 0.01062227
a200b00 ab0 -0.01694934 -0.02798232 -0.05201132 0.02755032 0.01062227
200b00a 200 -0.03463958 -0.01664947 0.05195946 -0.01950127 -0.01264571
200a00b 200 0.03463958 0.01664947 -0.05195946 0.01950127 0.01264571
a00b000 220 0.00620141 -0.00204009 -0.05160732 0.03272219 0.02832300
b00a000 220 -0.00620141 0.00204009 0.05160732 -0.03272219 -0.02832300
200ab00 ba0 0.00000000 0.00000000 0.05157715 -0.02665655 -0.01318027
200ba00 ab0 0.00000000 0.00000000 0.05157715 -0.02665655 -0.01318027
ab02000 200 -0.00488219 0.04840430 -0.00328337 -0.02624900 -0.05156786
ba02000 200 0.00488219 -0.04840430 0.00328337 0.02624900 0.05156786
20b0a00 200 -0.00550905 0.01345659 -0.03402957 -0.05043133 0.01519252
20a0b00 200 0.00550905 -0.01345659 0.03402957 0.05043133 -0.01519252
22b0a00 000 -0.00550905 0.01345659 0.03402957 0.05043132 -0.01519254
22a0b00 000 0.00550905 -0.01345659 -0.03402957 -0.05043132 0.01519254
Energy: -278.87364697 -278.57342258 -278.55354339 -278.52291548 -278.50245040
CI Coefficients of symmetry 3
=============================
22b0000 a00 0.00000004 0.24444183 0.56579708 0.23214263
22a0000 b00 -0.00000004 -0.24444183 -0.56579708 -0.23214263
220b000 a00 -0.44271242 -0.22582987 -0.06041945 0.38978734
220a000 b00 0.44271242 0.22582987 0.06041945 -0.38978734
2a00000 2b0 0.44271242 -0.22582989 -0.06041950 0.38978732
2b00000 2a0 -0.44271242 0.22582989 0.06041950 -0.38978732
b200000 2a0 -0.00000000 -0.29754159 0.21626542 -0.20056161
a200000 2b0 0.00000000 0.29754159 -0.21626542 0.20056161
2b00000 a20 -0.00379348 0.25305710 -0.14299084 0.07535470
2a00000 b20 0.00379348 -0.25305710 0.14299084 -0.07535470
220b000 0a0 0.00379348 0.24118334 -0.11981785 0.05192662
220a000 0b0 -0.00379348 -0.24118334 0.11981785 -0.05192662
2200b00 a00 0.00000000 -0.20180565 0.13074232 -0.09563442
2200a00 b00 -0.00000000 0.20180565 -0.13074232 0.09563442
a202000 b00 0.10226439 0.04896079 0.01143046 -0.07115371
b202000 a00 -0.10226439 -0.04896079 -0.01143046 0.07115371
a200000 b20 -0.10226439 0.00328336 0.02624899 -0.05156786
b200000 a20 0.10226439 -0.00328336 -0.02624899 0.05156786
ab0a000 2b0 -0.10226439 0.04051878 -0.00867784 -0.02510990
ba0b000 2a0 -0.10226439 0.04051878 -0.00867784 -0.02510990
ba0a000 2b0 0.10226439 -0.00515866 0.00614067 -0.00552406
ab0b000 2a0 0.10226439 -0.00515866 0.00614067 -0.00552406
200a000 2b0 0.00379348 0.00504877 -0.04156550 0.10075445
200b000 2a0 -0.00379348 -0.00504877 0.04156550 -0.10075445
2200a00 0b0 -0.09567678 0.03376957 -0.00906097 0.03208362
2200b00 0a0 0.09567678 -0.03376957 0.00906097 -0.03208362
2000a00 2b0 0.09567678 -0.03491718 -0.01578297 0.07147462
2000b00 2a0 -0.09567678 0.03491718 0.01578297 -0.07147462
2b0ab00 a00 -0.09567678 -0.04972118 -0.00160183 0.03564279
2a0ba00 b00 -0.09567678 -0.04972118 -0.00160183 0.03564279
2a0ab00 b00 0.09567678 0.01896556 0.00512016 -0.00374822
2b0ba00 a00 0.09567678 0.01896556 0.00512016 -0.00374822
020a000 2b0 0.00000000 0.09137735 -0.05496530 0.04203973
020b000 2a0 -0.00000000 -0.09137735 0.05496530 -0.04203973
2a00200 b00 -0.00000000 0.07966682 -0.04579831 0.02581169
2b00200 a00 0.00000000 -0.07966682 0.04579831 -0.02581169
2a02000 b00 -0.00379348 -0.00682499 -0.01839250 0.07732637
2b02000 a00 0.00379348 0.00682499 0.01839250 -0.07732637
2a02000 0b0 0.00850841 0.02217914 0.01820539 -0.06915262
2b02000 0a0 -0.00850841 -0.02217914 -0.01820539 0.06915262
200a000 b20 0.00850841 -0.02217914 -0.01820539 0.06915262
200b000 a20 -0.00850841 0.02217914 0.01820539 -0.06915262
20b2000 a00 0.00342974 -0.02339090 -0.06600539 -0.03093151
20a2000 b00 -0.00342974 0.02339090 0.06600539 0.03093151
22b0000 0a0 -0.01155075 -0.00087931 -0.06030825 -0.01364566
22a0000 0b0 0.01155075 0.00087931 0.06030825 0.01364566
a2ba000 b00 -0.00400322 0.02886572 0.06029787 0.03100055
b2ab000 a00 -0.00400322 0.02886572 0.06029787 0.03100055
abb0000 2a0 -0.00400324 -0.02886571 -0.06029787 -0.03100056
baa0000 2b0 -0.00400324 -0.02886571 -0.06029787 -0.03100056
ba0b000 a20 -0.00000000 0.05332783 -0.02713893 0.01400268
ab0a000 b20 -0.00000000 0.05332783 -0.02713893 0.01400268
b20aa00 b00 -0.00793416 -0.05201132 0.02755032 -0.01062227
a20bb00 a00 -0.00793416 -0.05201132 0.02755032 -0.01062227
aa00b00 2b0 0.00793416 -0.05201131 0.02755032 -0.01062227
bb00a00 2a0 0.00793416 -0.05201131 0.02755032 -0.01062227
a202000 0b0 0.00533385 -0.05160732 0.03272219 -0.02832300
b202000 0a0 -0.00533385 0.05160732 -0.03272219 0.02832300
2a0ba00 0b0 -0.00000000 0.05157715 -0.02665655 0.01318027
2b0ab00 0a0 -0.00000000 0.05157715 -0.02665655 0.01318027
2ab0a00 b00 0.00037240 0.03402958 0.05043133 0.01519252
2ba0b00 a00 0.00037240 0.03402958 0.05043133 0.01519252
2bb0a00 a00 0.00037239 -0.03402958 -0.05043133 -0.01519252
2aa0b00 b00 0.00037239 -0.03402958 -0.05043133 -0.01519252
020a000 b20 -0.05010003 -0.01435699 0.00327527 0.00969227
020b000 a20 0.05010003 0.01435699 -0.00327527 -0.00969227
0a02000 2b0 -0.05010003 0.01435699 -0.00327526 -0.00969226
0b02000 2a0 0.05010003 -0.01435699 0.00327526 0.00969226
Energy: -278.67224363 -278.55354339 -278.52291548 -278.50245040
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -278.873646969093
Nuclear energy 212.10772655
Kinetic energy 278.75669556
One electron energy -798.17141675
Two electron energy 307.19004323
Virial ratio 2.00041955
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.00000001
Dipole moment /Debye 0.00000000 0.00000000 -0.00000003
Results for state 2.1
=====================
!MCSCF STATE 2.1 Energy -278.573422580340
Nuclear energy 212.10772655
Kinetic energy 278.95719609
One electron energy -797.32120268
Two electron energy 306.64005354
Virial ratio 1.99862426
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00000001
Dipole moment /Debye 0.00000000 0.00000000 0.00000002
Results for state 3.1
=====================
!MCSCF STATE 3.1 Energy -278.553543386472
Nuclear energy 212.10772655
Kinetic energy 279.21277897
One electron energy -796.73937099
Two electron energy 306.07810105
Virial ratio 1.99763895
!MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.46263245
Dipole moment /Debye 0.00000000 0.00000000 -1.17581738
Results for state 4.1
=====================
!MCSCF STATE 4.1 Energy -278.522915477681
Nuclear energy 212.10772655
Kinetic energy 278.15491470
One electron energy -792.47699148
Two electron energy 301.84634945
Virial ratio 2.00132301
!MCSCF STATE 4.1 Dipole moment 0.00000000 0.00000000 -0.08773291
Dipole moment /Debye 0.00000000 0.00000000 -0.22298022
Results for state 5.1
=====================
!MCSCF STATE 5.1 Energy -278.502450400877
Nuclear energy 212.10772655
Kinetic energy 278.86504694
One electron energy -796.59231938
Two electron energy 305.98214243
Virial ratio 1.99869974
!MCSCF STATE 5.1 Dipole moment 0.00000000 0.00000000 0.16758418
Dipole moment /Debye 0.00000000 0.00000000 0.42592860
Results for state 1.3
=====================
!MCSCF STATE 1.3 Energy -278.672243625274
Nuclear energy 212.10772655
Kinetic energy 279.21246587
One electron energy -797.74047544
Two electron energy 306.96050526
Virial ratio 1.99806519
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.00000000
Dipole moment /Debye 0.00000000 0.00000000 -0.00000000
Results for state 2.3
=====================
!MCSCF STATE 2.3 Energy -278.553543387818
Nuclear energy 212.10772655
Kinetic energy 279.21277897
One electron energy -796.73937095
Two electron energy 306.07810100
Virial ratio 1.99763895
!MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 0.46263245
Dipole moment /Debye 0.00000000 0.00000000 1.17581739
Results for state 3.3
=====================
!MCSCF STATE 3.3 Energy -278.522915478993
Nuclear energy 212.10772655
Kinetic energy 278.15491467
One electron energy -792.47699136
Two electron energy 301.84634932
Virial ratio 2.00132301
!MCSCF STATE 3.3 Dipole moment 0.00000000 0.00000000 0.08773311
Dipole moment /Debye 0.00000000 0.00000000 0.22298073
Results for state 4.3
=====================
!MCSCF STATE 4.3 Energy -278.502450397018
Nuclear energy 212.10772655
Kinetic energy 278.86504701
One electron energy -796.59231966
Two electron energy 305.98214271
Virial ratio 1.99869974
!MCSCF STATE 4.3 Dipole moment 0.00000000 0.00000000 -0.16758409
Dipole moment /Debye 0.00000000 0.00000000 -0.42592836
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> -0.000000012659 au = -0.000000032175 Debye
!MCSCF expec <3.1|DMZ|3.1> -0.462632450381 au = -1.175817383240 Debye
!MCSCF expec <4.1|DMZ|4.1> -0.087732913745 au = -0.222980218915 Debye
!MCSCF expec <5.1|DMZ|5.1> 0.167584180092 au = 0.425928600438 Debye
!MCSCF expec <2.3|DMZ|2.3> 0.462632452746 au = 1.175817389249 Debye
!MCSCF expec <3.3|DMZ|3.3> 0.087733113479 au = 0.222980726557 Debye
!MCSCF expec <4.3|DMZ|4.3> -0.167584086584 au = -0.425928362781 Debye
Transition values: (only non-zero values with the ground state are shown)
!MCSCF trans <1.1|DMY|2.3> -0.938735648795 au = -2.385871750263 Debye
!MCSCF trans <1.1|DMY|3.3> -0.500525947640 au = -1.272126738002 Debye
!MCSCF trans <1.1|DMY|4.3> 1.693737326481 au = 4.304768914238 Debye
!MCSCF trans <1.1|DMZ|2.1> 0.000000064048 au = 0.000000162784 Debye
!MCSCF trans <1.1|DMZ|3.1> 0.938735675489 au = 2.385871818109 Debye
!MCSCF trans <1.1|DMZ|4.1> 0.500525995987 au = 1.272126860881 Debye
!MCSCF trans <1.1|DMZ|5.1> 1.693737261452 au = 4.304768748962 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -15.61987 4 1 s -0.57661 6 1 s 0.81546
2.1 2.00000 -15.61983 4 1 s 0.81571 6 1 s 0.57678
3.1 2.00000 -11.35282 1 1 s -0.57779 3 1 s 0.81708
4.1 2.00000 -11.35280 1 1 s 0.81705 3 1 s 0.57777
5.1 2.00000 -1.39495 1 2 s 0.47381 3 2 s 0.33503 4 2 s 0.54420 6 2 s 0.38481
6.1 2.00000 -1.24623 1 2 s 0.27170 3 2 s -0.38424 4 2 s -0.44758 6 2 s 0.63297
7.1 2.00000 -0.95878 1 2 s -0.39163 1 1 pz -0.29723 3 2 s 0.55385 4 1 pz 0.41123
6 2 s 0.27256 9 1 s 0.29910
8.1 2.00000 -0.78260 1 1 pz 0.25582 1 1 py 0.44309 3 1 pz -0.36178 7 1 s -0.55084
7 3 s 0.27346 9 1 s -0.38950
9.1 2.00000 -0.63752 1 1 pz 0.30644 1 1 py 0.28756 3 1 pz 0.56886 4 1 py -0.35277
6 1 pz 0.28241 7 1 s -0.38768 9 1 s 0.54826 9 3 s -0.34638
10.1 2.00000 -0.60781 1 2 s 0.35776 3 2 s 0.25298 4 2 s -0.50723 4 1 py 0.42031
6 2 s -0.35867 6 1 pz 0.34318 7 1 s 0.33222
11.1 2.00000 -0.47243 1 1 pz 0.37206 4 1 pz -0.50125 6 1 pz -0.64464 9 1 s 0.25468
1.2 1.82759 -0.59290 1 1 px 0.44207 3 1 px 0.31259 4 1 px 0.47972 6 1 px 0.33922
2.2 1.49356 -0.39891 1 1 px 0.30061 3 1 px -0.42513 4 1 px -0.39926 6 1 px 0.56464
3.2 0.41491 0.02218 1 1 px -0.46335 3 1 px 0.65528 4 1 px -0.29933 6 1 px 0.42332
4.2 0.22427 0.05323 1 3 px 0.35782 1 4 px 1.48018 3 3 px 0.25301 3 4 px 1.04664
4 4 px -1.13490 6 4 px -0.80249
5.2 0.10408 0.29800 1 1 px -0.76776 3 1 px -0.54289 4 1 px 0.70386 6 1 px 0.49770
6.2 0.00836 0.54645 1 1 px -0.55999 1 4 px -0.76529 3 1 px -0.39597 3 4 px -0.54114
4 1 px -0.63251 4 3 px 0.69595 4 4 px 0.85025 6 1 px -0.44725
6 3 px 0.49211 6 4 px 0.60122
7.2 0.00939 0.65215 1 3 d1+ -0.25840 3 3 px 0.27447 3 4 px 0.34344 4 1 px 0.64902
4 3 px -0.46639 4 4 px -0.36678 6 1 px -0.91786 6 3 px 0.65958
6 4 px 0.51871
1.3 2.00000 -15.61987 4 1 s 0.99873
2.3 2.00000 -11.35282 1 1 s 1.00073
3.3 2.00000 -1.24623 1 2 s 0.47059 3 1 py -0.26125 4 2 s 0.77522
4.3 2.00000 -0.95878 1 2 s -0.67832 3 1 py -0.30603 4 2 s 0.33382 6 1 py 0.38870
7 1 s 0.36633
5.3 2.00000 -0.77635 1 1 py 0.29618 1 1 pz -0.51300 3 1 py -0.41886 4 1 py 0.29195
4 1 pz 0.50567 6 1 py -0.41288
6.3 2.00000 -0.63752 1 1 py 0.63848 1 1 pz 0.28756 4 1 pz -0.35277 6 1 py -0.29367
7 1 s 0.67148 7 3 s -0.42422
7.3 2.00000 -0.47243 3 1 py -0.31470 4 2 s -0.28173 4 1 py 0.77485 6 1 py 0.25771
7 1 s -0.31192
1.4 1.49356 -0.39891 1 1 px 0.52068 4 1 px 0.69154
2.4 0.41491 0.02218 1 1 px 0.80255 4 1 px -0.51846
3.4 0.00939 0.65215 1 3 px 0.33615 1 4 px 0.42063 3 3 d2- 0.28191 4 1 px 1.12414
4 3 px -0.80782 4 4 px -0.63528
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
=============================
2200000 200 0.93829399 -0.16545267 0.00000001 0.00000000 -0.00000000
2a0b000 200 -0.00000000 -0.00000001 0.24708831 0.56513830 -0.23307333
2b0a000 200 0.00000000 0.00000001 -0.24708831 -0.56513830 0.23307333
2200000 ab0 0.04171204 0.45021337 0.23098018 0.05795452 0.39035569
2200000 ba0 -0.04171204 -0.45021337 -0.23098018 -0.05795452 -0.39035569
2ab0000 200 -0.04171204 -0.45021335 0.23098020 0.05795450 0.39035571
2ba0000 200 0.04171204 0.45021335 -0.23098020 -0.05795450 -0.39035571
2020000 200 -0.12491227 -0.13652035 0.36379872 -0.18474312 -0.06602063
b2a0000 200 0.00000000 -0.00000001 -0.29600114 0.21562171 0.20114337
a2b0000 200 -0.00000000 0.00000001 0.29600114 -0.21562171 -0.20114337
2b00a00 200 0.00000000 0.00000000 0.19621794 -0.13791162 -0.09247684
2a00b00 200 -0.00000000 -0.00000000 -0.19621794 0.13791162 0.09247684
2200000 020 -0.12491228 -0.13652037 -0.11607185 0.02275246 -0.08751005
2220000 000 -0.03407601 -0.02536893 -0.13529463 0.10436581 0.10084394
2ab0000 ba0 -0.00669084 -0.01476064 -0.12386343 0.08099533 0.07676534
2ba0000 ab0 -0.00669084 -0.01476064 -0.12386343 0.08099533 0.07676534
2bb0000 aa0 0.08414543 0.09639080 0.12386343 -0.08099533 -0.07676534
2aa0000 bb0 0.08414543 0.09639080 0.12386343 -0.08099533 -0.07676534
2000000 220 -0.03407601 -0.02536893 -0.11243225 0.05762485 0.05268674
0220000 200 -0.03750032 0.02770901 -0.09132606 0.05527860 0.04316744
0200000 220 -0.03750031 0.02770902 0.09132606 -0.05527860 -0.04316744
2ab0000 ab0 -0.07745459 -0.08163016 0.00000000 -0.00000000 -0.00000000
2ba0000 ba0 -0.07745459 -0.08163016 0.00000000 -0.00000000 -0.00000000
2000200 200 -0.03820107 0.03292214 -0.07827644 0.04705032 0.02538198
2200200 000 -0.03820107 0.03292214 0.07827644 -0.04705033 -0.02538198
22b0a00 000 -0.00787489 0.02389571 0.03586831 0.01476238 0.07133641
22a0b00 000 0.00787489 -0.02389571 -0.03586831 -0.01476238 -0.07133641
ba00000 220 -0.00474047 0.04845913 0.05048657 0.01074226 0.07104605
ab00000 220 0.00474047 -0.04845913 -0.05048657 -0.01074226 -0.07104605
2ab0000 020 0.01173078 0.03727423 -0.01679548 -0.02058845 -0.06921213
2ba0000 020 -0.01173078 -0.03727423 0.01679548 0.02058845 0.06921213
2020000 ab0 -0.01173078 -0.03727423 -0.01679548 -0.02058845 -0.06921213
2020000 ba0 0.01173078 0.03727423 0.01679548 0.02058845 0.06921213
2a0b000 020 -0.00098214 0.00612146 -0.02307238 -0.06624076 0.03095425
2b0a000 020 0.00098214 -0.00612146 0.02307238 0.06624076 -0.03095425
abab000 200 -0.00452850 -0.00191061 -0.03067737 -0.06053541 0.02985192
baba000 200 -0.00452850 -0.00191061 -0.03067737 -0.06053541 0.02985192
b20a000 ab0 0.00452849 0.00191062 -0.03067738 -0.06053540 0.02985192
a20b000 ba0 0.00452849 0.00191062 -0.03067738 -0.06053540 0.02985192
baa0b00 200 -0.05933781 -0.04999256 0.00946861 0.00884497 0.03465929
abb0a00 200 -0.05933781 -0.04999256 0.00946861 0.00884497 0.03465929
a200a00 bb0 0.05933780 0.04999256 0.00946861 0.00884497 0.03465929
b200b00 aa0 0.05933780 0.04999256 0.00946861 0.00884497 0.03465929
ab20000 200 -0.00474046 0.04845913 0.00460153 -0.03171632 -0.05640921
ba20000 200 0.00474046 -0.04845913 -0.00460153 0.03171632 0.05640921
2a00b00 ba0 0.00787489 -0.02389570 0.05547243 -0.00225154 0.03335634
2b00a00 ab0 0.00787489 -0.02389570 0.05547243 -0.00225154 0.03335634
bba0a00 200 0.01713775 0.02954967 -0.05290859 0.02763712 0.00858755
aab0b00 200 0.01713775 0.02954967 -0.05290859 0.02763712 0.00858755
b200a00 ba0 -0.01713775 -0.02954968 -0.05290859 0.02763712 0.00858755
a200b00 ab0 -0.01713775 -0.02954968 -0.05290859 0.02763712 0.00858755
ab20000 ba0 -0.00000000 0.00000000 0.05290764 -0.02642877 -0.01342690
ba20000 ab0 -0.00000000 0.00000000 0.05290764 -0.02642877 -0.01342690
a0b0000 220 0.00615828 -0.00078421 -0.05120774 0.03331100 0.03008943
b0a0000 220 -0.00615828 0.00078421 0.05120774 -0.03331100 -0.03008943
20b0a00 ab0 0.00000000 0.00000000 0.05013270 -0.02598993 -0.01284388
20a0b00 ba0 0.00000000 0.00000000 0.05013270 -0.02598993 -0.01284388
Energy: -278.87364697 -278.57342258 -278.55354339 -278.52291548 -278.50245040
CI Coefficients of symmetry 3
=============================
220b000 a00 0.00000002 0.24708830 0.56513830 0.23307334
220a000 b00 -0.00000002 -0.24708830 -0.56513830 -0.23307334
22b0000 a00 0.44341890 -0.23098019 -0.05795453 0.39035569
22a0000 b00 -0.44341890 0.23098019 0.05795453 -0.39035569
2b00000 2a0 0.44341889 0.23098019 0.05795451 -0.39035570
2a00000 2b0 -0.44341889 -0.23098019 -0.05795451 0.39035570
b200000 2a0 0.00000000 -0.29600115 0.21562171 -0.20114337
a200000 2b0 -0.00000000 0.29600115 -0.21562171 0.20114337
2a00000 b20 0.00599650 -0.24954667 0.14455446 -0.08343229
2b00000 a20 -0.00599650 0.24954667 -0.14455446 0.08343229
22b0000 0a0 0.00599650 0.23811549 -0.12118398 0.05935368
22a0000 0b0 -0.00599650 -0.23811549 0.12118398 -0.05935368
2200a00 b00 0.00000000 0.19621794 -0.13791161 0.09247684
2200b00 a00 -0.00000000 -0.19621794 0.13791161 -0.09247684
a200000 b20 0.10299493 -0.00460153 0.03171632 -0.05640920
b200000 a20 -0.10299493 0.00460153 -0.03171632 0.05640920
bab0000 2a0 0.10299493 0.04895808 -0.01435499 -0.02042987
aba0000 2b0 0.10299493 0.04895808 -0.01435499 -0.02042987
abb0000 2a0 -0.10299493 -0.00613002 0.00661907 -0.00579302
baa0000 2b0 -0.10299493 -0.00613002 0.00661907 -0.00579302
b220000 a00 0.10299493 -0.05048657 -0.01074226 0.07104605
a220000 b00 -0.10299493 0.05048657 0.01074226 -0.07104605
2000a00 2b0 -0.09579478 -0.03586831 -0.01476238 0.07133641
2000b00 2a0 0.09579478 0.03586831 0.01476238 -0.07133641
2200a00 0b0 0.09579478 0.03967331 -0.01211891 0.03476049
2200b00 0a0 -0.09579478 -0.03967331 0.01211891 -0.03476049
2ab0a00 b00 0.09579478 -0.05547243 0.00225154 0.03335634
2ba0b00 a00 0.09579478 -0.05547243 0.00225154 0.03335634
2bb0a00 a00 -0.09579478 0.02006919 0.00489502 -0.00321958
2aa0b00 b00 -0.09579478 0.02006919 0.00489502 -0.00321958
20a0000 2b0 0.00599651 0.00961139 -0.04080667 0.09417699
20b0000 2a0 -0.00599651 -0.00961139 0.04080667 -0.09417699
02b0000 2a0 0.00000000 -0.09132607 0.05527860 -0.04316744
02a0000 2b0 -0.00000000 0.09132607 -0.05527860 0.04316744
2b00200 a00 -0.00000000 -0.07827644 0.04705032 -0.02538198
2a00200 b00 0.00000000 0.07827644 -0.04705032 0.02538198
2b20000 a00 0.00599650 0.00181980 0.01743619 -0.07009839
2a20000 b00 -0.00599650 -0.00181980 -0.01743619 0.07009839
20b0000 a20 0.00857082 0.01679548 0.02058846 -0.06921214
20a0000 b20 -0.00857082 -0.01679548 -0.02058846 0.06921214
2b20000 0a0 0.00857082 -0.01679548 -0.02058846 0.06921213
2a20000 0b0 -0.00857082 0.01679548 0.02058846 -0.06921213
202b000 a00 -0.00390784 -0.02307238 -0.06624076 -0.03095425
202a000 b00 0.00390784 0.02307238 0.06624076 0.03095425
ab0b000 2a0 0.00196538 -0.03067738 -0.06053541 -0.02985192
ba0a000 2b0 0.00196538 -0.03067738 -0.06053541 -0.02985192
a2ab000 b00 -0.00196539 -0.03067737 -0.06053541 -0.02985192
b2ba000 a00 -0.00196539 -0.03067737 -0.06053541 -0.02985192
bb00a00 2a0 -0.01021696 -0.05290859 0.02763712 -0.00858755
aa00b00 2b0 -0.01021696 -0.05290859 0.02763712 -0.00858755
a2b0b00 a00 0.01021696 -0.05290858 0.02763711 -0.00858754
b2a0a00 b00 0.01021696 -0.05290858 0.02763711 -0.00858754
bab0000 a20 -0.00000000 0.05290764 -0.02642877 0.01342690
aba0000 b20 -0.00000000 0.05290764 -0.02642877 0.01342690
b220000 0a0 0.00757444 0.05120774 -0.03331100 0.03008943
a220000 0b0 -0.00757444 -0.05120774 0.03331100 -0.03008943
02b0000 a20 -0.05073958 0.01722234 -0.00492848 -0.00867284
02a0000 b20 0.05073958 -0.01722234 0.00492848 0.00867284
0b20000 2a0 -0.05073958 -0.01722234 0.00492848 0.00867284
0a20000 2b0 0.05073958 0.01722234 -0.00492848 -0.00867284
2ab0a00 0b0 0.00000000 0.05013271 -0.02598993 0.01284387
2ba0b00 0a0 0.00000000 0.05013271 -0.02598993 0.01284387
Energy: -278.67224363 -278.55354339 -278.52291548 -278.50245040
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
2143 2144 2145 2146 2147 2148 2149
MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 51.22 13.31 37.73 0.03
REAL TIME * 63.02 SEC
DISK USED * 7.47 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: 7
Maximum number of spin couplings: 132
Reference space: 1492 conf 2528 CSFs
N elec internal: 587400 conf 2624490 CSFs
N-1 el internal: 405372 conf 2751540 CSFs
N-2 el internal: 134415 conf 1266231 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: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 10 ( 0 7 0 3 )
Number of external orbitals: 317 ( 114 59 96 48 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 4.26 sec, npass= 1 Memory used: 7.99 MW
Number of p-space configurations: 5
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -278.87364697
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.25D-05
Number of N-2 electron functions: 484
Number of N-1 electron functions: 2751540
Number of internal configurations: 1230006
Number of singly external configurations: 154554254
Number of doubly external configurations: 6092185
Total number of contracted configurations: 161876445
Total number of uncontracted configurations:17447681037
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.12D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79986572
Zeroth-order valence energy: -22.07879229
Zeroth-order total energy: -145.77093146
First-order energy: -133.10271551
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 52.45 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10100123 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 1.07943735 -0.02383120 -278.89747817 -0.02383120 -0.90315861 0.79D-01 0.16D+00 574.02
2 1 1 1.23754186 -0.96622807 -279.83987504 -0.94239687 0.00457588 0.23D-03 0.39D-03 1063.13
3 1 1 1.23316447 -0.96661078 -279.84025775 -0.00038271 -0.00123826 0.10D-04 0.31D-05 1555.15
4 1 1 1.23336227 -0.96670270 -279.84034967 -0.00009192 0.00009532 0.12D-06 0.28D-06 2047.40
5 1 1 1.23335560 -0.96670167 -279.84034864 0.00000103 -0.00002719 0.13D-07 0.40D-08 2536.68
6 1 1 1.23335753 -0.96670228 -279.84034925 -0.00000062 0.00000277 0.21D-09 0.43D-09 3041.36
7 1 1 1.23335757 -0.96670229 -279.84034926 -0.00000001 -0.00000083 0.24D-10 0.88D-11 3544.25
Energies without level shift correction:
7 1 1 1.23335757 -0.89669502 -279.77034199
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00774995 0.00342711
Space S -0.20470007 0.07583694
Space P -0.68424500 0.15409353
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 13.6%
S 9.4% 6.0%
P 0.0% 68.2% 0.0%
Initialization: 1.8%
Other: 1.0%
Total CPU: 3544.2 seconds
=====================================
gnormi= 1.00342711 gnorms= 0.07583694 gnormp= 0.15409353 gnorm= 1.23335757
ecorri= -0.00774995 ecorrs= -0.20470007 ecorrp= -0.68424500 ecorr= -0.96670229
Reference coefficients greater than 0.0500000
=============================================
2222222220000022222200 0.9382940
22222222//000022222\\0 0.1457444
2222222220000022222020 -0.1249125
2222222202000022222200 -0.1249117
2222222/200/0022222\\0 0.1027762
2222222/\/0\0022222200 0.1015381
22222222/\000022222/\0 -0.0707636
2222222220000022222/\0 0.0589897
22222222/\000022222200 -0.0589895
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 0.00342711 -0.00774995 0.94999241
Singles 0.07583694 -0.20470011 -0.44136309
Pairs 0.15409353 -0.68424508 -1.47533161
Total 1.23335757 -0.89669514 -0.96670229
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.87364697
Nuclear energy 212.10772655
Kinetic energy 279.17681928
One electron energy -797.29312594
Two electron energy 305.34505012
Virial quotient -1.00237674
Correlation energy -0.96670229
!RSPT2 STATE 1.1 Energy -279.840349263939
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000047
Dipole moment /Debye 0.00000000 0.00000000 0.00000119
!RSPT expec <1.1|H|1.1> -279.669667464041
Correlation energy -0.98177800
!RSPT3 STATE 1.1 Energy -279.855424965851
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
2143 2144 2145 2146 2147 2148 2149
MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 30901.19 30849.97 13.31 37.73 0.03
REAL TIME * 30966.04 SEC
DISK USED * 8.57 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: 7
Maximum number of spin couplings: 132
Reference space: 1492 conf 2528 CSFs
N elec internal: 587400 conf 2624490 CSFs
N-1 el internal: 405372 conf 2751540 CSFs
N-2 el internal: 134415 conf 1266231 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: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 10 ( 0 7 0 3 )
Number of external orbitals: 317 ( 114 59 96 48 )
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 -278.57342258
1 -278.87364697
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-04
Number of N-2 electron functions: 484
Number of N-1 electron functions: 2751540
Number of internal configurations: 1230006
Number of singly external configurations: 154554254
Number of doubly external configurations: 6092185
Total number of contracted configurations: 161876445
Total number of uncontracted configurations:17447681037
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.21D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79986572
Zeroth-order valence energy: -21.85770594
Zeroth-order total energy: -145.54984511
First-order energy: -133.02357747
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 48.80 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10100123 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 1.10159047 -0.03047714 -278.60389972 -0.03047714 -0.93702860 0.10D+00 0.16D+00 1965.60
2 1 2 1.26483876 -1.01279952 -279.58622210 -0.98232238 0.00325857 0.25D-03 0.49D-03 2429.42
3 1 2 1.26196180 -1.01389381 -279.58731639 -0.00109429 -0.00156552 0.18D-04 0.39D-05 2903.68
4 1 2 1.26211666 -1.01398603 -279.58740861 -0.00009222 0.00009177 0.19D-06 0.57D-06 3337.17
5 1 2 1.26212043 -1.01398881 -279.58741139 -0.00000278 -0.00003923 0.35D-07 0.79D-08 3787.78
6 1 2 1.26212336 -1.01398976 -279.58741234 -0.00000096 0.00000281 0.61D-09 0.17D-08 4242.27
7 1 2 1.26212394 -1.01398994 -279.58741252 -0.00000018 -0.00000145 0.14D-09 0.42D-10 4713.64
Energies without level shift correction:
7 1 2 1.26212394 -0.93535276 -279.50877534
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00936090 0.00458621
Space S -0.23225964 0.09908500
Space P -0.69373221 0.15845274
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 39.9%
S 6.9% 4.4%
P 0.0% 46.8% 0.0%
Initialization: 1.2%
Other: 0.8%
Total CPU: 4713.6 seconds
=====================================
gnormi= 1.00458621 gnorms= 0.09908500 gnormp= 0.15845274 gnorm= 1.26212394
ecorri= -0.00936090 ecorrs= -0.23225964 ecorrp= -0.69373221 ecorr= -1.01398994
Reference coefficients greater than 0.0500000
=============================================
2222222220000022222/\0 0.6367165
22222222/\000022222200 -0.6366792
22222222//000022222\\0 0.1669704
2222222220000022222200 -0.1654528
2222222220000022222020 -0.1365277
2222222202000022222200 -0.1364934
2222222/200/0022222\\0 0.0865908
2222222/2/000022222\\0 -0.0839325
2222222/\/0\0022222200 0.0704388
2222222/\0000022222220 -0.0685361
2222222/\2000022222200 0.0685328
22222222/\000022222/\0 -0.0668602
2222222/\/0\0022222/\0 0.0547331
2222222202000022222/\0 -0.0527146
22222222/\000022222020 0.0527128
2222222//\0\0022222200 0.0511742
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 0.00458621 -0.00936090 0.99369430
Singles 0.09908500 -0.23225967 -0.50357248
Pairs 0.15845274 -0.69373232 -1.50411176
Total 1.26212394 -0.93535290 -1.01398994
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.57342258
Nuclear energy 212.10772655
Kinetic energy 279.40728830
One electron energy -796.59833617
Two electron energy 304.90319710
Virial quotient -1.00064467
Correlation energy -1.01398994
!RSPT2 STATE 2.1 Energy -279.587412519773
Properties without orbital relaxation:
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00005634
Dipole moment /Debye 0.00000000 0.00000000 0.00014318
!RSPT expec <2.1|H|2.1> -279.374305069024
Correlation energy -1.01081313
!RSPT3 STATE 2.1 Energy -279.584235708034
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
2143 2144 2145 2146 2147 2148 2149
MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 63228.38 32327.18 30849.97 13.31 37.73 0.03
REAL TIME * 63344.72 SEC
DISK USED * 8.60 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: 7
Maximum number of spin couplings: 132
Reference space: 1492 conf 2528 CSFs
N elec internal: 587400 conf 2624490 CSFs
N-1 el internal: 405372 conf 2751540 CSFs
N-2 el internal: 134415 conf 1266231 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: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 10 ( 0 7 0 3 )
Number of external orbitals: 317 ( 114 59 96 48 )
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 -278.55354339
2 -278.57342258
1 -278.87364697
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.29D-04
Number of N-2 electron functions: 484
Number of N-1 electron functions: 2751540
Number of internal configurations: 1230006
Number of singly external configurations: 154554254
Number of doubly external configurations: 6092185
Total number of contracted configurations: 161876445
Total number of uncontracted configurations:17447681037
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.32D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79986572
Zeroth-order valence energy: -21.94829596
Zeroth-order total energy: -145.64043512
First-order energy: -132.91310826
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 50.53 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10100123 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 1.09615764 -0.02884729 -278.58239068 -0.02884729 -0.90739313 0.96D-01 0.16D+00 2999.13
2 1 3 1.25829357 -0.98270401 -279.53624740 -0.95385672 0.00209901 0.36D-03 0.44D-03 3477.64
3 1 3 1.25648990 -0.98404204 -279.53758542 -0.00133802 -0.00144806 0.28D-04 0.39D-05 3971.65
4 1 3 1.25666851 -0.98413784 -279.53768122 -0.00009580 0.00007673 0.49D-06 0.53D-06 4446.38
5 1 3 1.25669158 -0.98414634 -279.53768973 -0.00000850 -0.00003613 0.13D-06 0.95D-08 4901.21
6 1 3 1.25669335 -0.98414696 -279.53769034 -0.00000062 0.00000245 0.35D-08 0.20D-08 5339.59
7 1 3 1.25669584 -0.98414771 -279.53769109 -0.00000075 -0.00000141 0.11D-08 0.64D-10 5805.47
Energies without level shift correction:
7 1 3 1.25669584 -0.90713895 -279.46068234
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00779509 0.00384877
Space S -0.21032945 0.09479291
Space P -0.68901441 0.15805416
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 50.2%
S 5.7% 3.6%
P 0.0% 38.9% 0.0%
Initialization: 1.0%
Other: 0.6%
Total CPU: 5805.5 seconds
=====================================
gnormi= 1.00384877 gnorms= 0.09479291 gnormp= 0.15805416 gnorm= 1.25669584
ecorri= -0.00779509 ecorrs= -0.21032945 ecorrp= -0.68901441 ecorr= -0.98414771
Reference coefficients greater than 0.0500000
=============================================
2222222/2\000022222200 0.4185986
2222222202000022222200 0.3637926
22222222/0\00022222200 0.3494577
2222222220000022222/\0 0.3266616
22222222/\000022222200 0.3266614
22222222/00\0022222200 -0.2774858
22222222//000022222\\0 0.2145314
2222222222000022222000 -0.1352906
22222222/\000022222/\0 0.1238611
2222222220000022222020 -0.1160722
2222222200000022222220 -0.1124300
2222222/200\0022222/\0 -0.0963462
2222222/2\000022222/\0 0.0917852
2222222//\0\0022222200 -0.0916385
2222222020000022222220 0.0913238
2222222022000022222200 -0.0913237
22222222/00\0022222/\0 -0.0908755
2222222200020022222200 -0.0782746
2222222220020022222000 0.0782742
222222220/0/0022222\\0 -0.0766864
2222222//2000022222\\0 -0.0734077
2222222/0\000022222220 -0.0724166
2222222/\0000022222220 -0.0714003
22222222/20\0022222000 0.0658757
2222222/\2000022222/\0 -0.0634309
222222220/000\22222200 -0.0605415
222222220/0\0022222200 0.0561058
222222220/0\0022222/\0 -0.0559882
22222222/000\022222200 0.0541983
222222202/0/0022222\\0 0.0522509
222222222/0\0022222000 -0.0507274
2222222/20\00022222/\0 0.0500071
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 0.00384877 -0.00779509 0.96723416
Singles 0.09479291 -0.21032948 -0.45636947
Pairs 0.15805416 -0.68901449 -1.49501240
Total 1.25669584 -0.90713906 -0.98414771
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.55354339
Nuclear energy 212.10772655
Kinetic energy 279.70264199
One electron energy -796.15157388
Two electron energy 304.50615624
Virial quotient -0.99941026
Correlation energy -0.98414771
!RSPT2 STATE 3.1 Energy -279.537691092526
Properties without orbital relaxation:
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.44664610
Dipole moment /Debye 0.00000000 0.00000000 -1.13518680
!RSPT expec <3.1|H|3.1> -279.333746219815
Correlation energy -0.98047782
!RSPT3 STATE 3.1 Energy -279.534021202446
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
2143 2144 2145 2146 2147 2148 2149
MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 96622.35 33393.97 32327.18 30849.97 13.31 37.73 0.03
REAL TIME * 96792.66 SEC
DISK USED * 8.63 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: 7
Maximum number of spin couplings: 132
Reference space: 1492 conf 2528 CSFs
N elec internal: 587400 conf 2624490 CSFs
N-1 el internal: 405372 conf 2751540 CSFs
N-2 el internal: 134415 conf 1266231 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: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 10 ( 0 7 0 3 )
Number of external orbitals: 317 ( 114 59 96 48 )
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 -278.52291548
2 -278.57342258
3 -278.55354339
1 -278.87364697
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.62D-04
Number of N-2 electron functions: 484
Number of N-1 electron functions: 2751540
Number of internal configurations: 1230006
Number of singly external configurations: 154554254
Number of doubly external configurations: 6092185
Total number of contracted configurations: 161876445
Total number of uncontracted configurations:17447681037
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.20D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79986572
Zeroth-order valence energy: -24.87684391
Zeroth-order total energy: -148.56898308
First-order energy: -129.95393240
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 55.53 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10100123 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 1.08855138 -0.02656541 -278.54948089 -0.02656541 -0.87454834 0.89D-01 0.15D+00 4386.65
2 1 4 1.24213259 -0.96430205 -279.48721753 -0.93773664 -0.00128425 0.20D-03 0.26D-03 4933.74
3 1 4 1.24676471 -0.96702723 -279.48994270 -0.00272517 -0.00080955 0.57D-05 0.14D-05 5421.75
4 1 4 1.24704276 -0.96712840 -279.49004388 -0.00010117 0.00000163 0.67D-07 0.12D-06 5899.17
5 1 4 1.24705377 -0.96713218 -279.49004766 -0.00000378 -0.00001383 0.66D-08 0.21D-08 6371.73
6 1 4 1.24705683 -0.96713312 -279.49004860 -0.00000094 -0.00000029 0.18D-09 0.25D-09 6836.72
7 1 4 1.24705728 -0.96713325 -279.49004873 -0.00000014 -0.00000037 0.22D-10 0.86D-11 7291.52
Energies without level shift correction:
7 1 4 1.24705728 -0.89301607 -279.41593155
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.01008831 0.00478901
Space S -0.21648299 0.09009862
Space P -0.66644477 0.15216965
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 58.9%
S 4.6% 2.9%
P 0.0% 32.3% 0.0%
Initialization: 0.9%
Other: 0.5%
Total CPU: 7291.5 seconds
=====================================
gnormi= 1.00478901 gnorms= 0.09009862 gnormp= 0.15216965 gnorm= 1.24705728
ecorri= -0.01008831 ecorrs= -0.21648299 ecorrp= -0.66644477 ecorr= -0.96713325
Reference coefficients greater than 0.0500000
=============================================
22222222/0\00022222200 0.7992413
2222222/2\000022222200 -0.3049230
22222222/00\0022222200 0.1950297
2222222202000022222200 -0.1847404
22222222//000022222\\0 -0.1402816
2222222222000022222000 0.1043600
2222222/\/\00022222200 -0.0947490
22222222/0\00022222020 -0.0936809
2222222/20\00022222/\0 0.0868622
2222222220000022222/\0 0.0819349
22222222/\000022222200 0.0819347
22222222/\000022222/\0 -0.0809908
2222222//0\/0022222\\0 0.0721615
2222222200/\0022222200 0.0706360
2222222220/\0022222000 -0.0706357
222222220/\00022222200 0.0697330
2222222/200\0022222/\0 0.0641171
2222222/20/00022222\\0 0.0592568
222222220//00022222\\0 -0.0581539
2222222200000022222220 0.0576228
2222222020000022222220 -0.0552760
2222222022000022222200 0.0552758
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 0.00478901 -0.01008831 0.94528198
Singles 0.09009862 -0.21648297 -0.46890061
Pairs 0.15216965 -0.66644473 -1.44351462
Total 1.24705728 -0.89301600 -0.96713325
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.52291548
Nuclear energy 212.10772655
Kinetic energy 279.06367958
One electron energy -792.71572733
Two electron energy 301.11795204
Virial quotient -1.00152786
Correlation energy -0.96713325
!RSPT2 STATE 4.1 Energy -279.490048731881
Properties without orbital relaxation:
!RSPT2 STATE 4.1 Dipole moment 0.00000000 0.00000000 -0.10649043
Dipole moment /Debye 0.00000000 0.00000000 -0.27065394
!RSPT expec <4.1|H|4.1> -279.304891977662
Correlation energy -0.97516956
!RSPT3 STATE 4.1 Energy -279.498085034078
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
2143 2144 2145 2146 2147 2148 2149
MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 131220.78 34598.42 33393.97 32327.18 30849.97 13.31 37.73 0.03
REAL TIME * 131447.11 SEC
DISK USED * 8.66 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: 5
Number of reference states: 1 Roots: 5
Reference symmetry: 1 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 1492 conf 2528 CSFs
N elec internal: 587400 conf 2624490 CSFs
N-1 el internal: 405372 conf 2751540 CSFs
N-2 el internal: 134415 conf 1266231 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: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 10 ( 0 7 0 3 )
Number of external orbitals: 317 ( 114 59 96 48 )
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
5 -278.50245040
2 -278.57342258
3 -278.55354339
4 -278.52291548
1 -278.87364697
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.68D-04
Number of N-2 electron functions: 484
Number of N-1 electron functions: 2751540
Number of internal configurations: 1230006
Number of singly external configurations: 154554254
Number of doubly external configurations: 6092185
Total number of contracted configurations: 161876445
Total number of uncontracted configurations:17447681037
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.18D-01 FXMAX= 0.72D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79986572
Zeroth-order valence energy: -22.24922339
Zeroth-order total energy: -145.94136256
First-order energy: -132.56108784
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 52.20 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10100123 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 5 1.13416687 -0.04025006 -278.54270046 -0.04025006 -0.95843307 0.13D+00 0.16D+00 3992.10
2 1 5 1.29661929 -1.04790259 -279.55035299 -1.00765253 0.00232958 0.32D-03 0.39D-03 4516.11
3 1 5 1.29525350 -1.04923594 -279.55168634 -0.00133334 -0.00139917 0.14D-04 0.30D-05 5005.13
4 1 5 1.29538620 -1.04931051 -279.55176091 -0.00007457 0.00006480 0.15D-06 0.37D-06 5504.83
5 1 5 1.29539234 -1.04931349 -279.55176389 -0.00000298 -0.00002951 0.22D-07 0.53D-08 6003.72
6 1 5 1.29539491 -1.04931431 -279.55176471 -0.00000082 0.00000175 0.43D-09 0.10D-08 6489.00
7 1 5 1.29539552 -1.04931449 -279.55176489 -0.00000018 -0.00000099 0.86D-10 0.24D-10 6993.90
Energies without level shift correction:
7 1 5 1.29539552 -0.96069584 -279.46314624
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00945980 0.00466022
Space S -0.25975094 0.13210287
Space P -0.69148510 0.15863243
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 55.8%
S 4.8% 3.0%
P 0.0% 35.0% 0.0%
Initialization: 0.8%
Other: 0.5%
Total CPU: 6993.9 seconds
=====================================
gnormi= 1.00466022 gnorms= 0.13210287 gnormp= 0.15863243 gnorm= 1.29539552
ecorri= -0.00945980 ecorrs= -0.25975094 ecorrp= -0.69148510 ecorr= -1.04931449
Reference coefficients greater than 0.0500000
=============================================
2222222220000022222/\0 0.5520463
22222222/\000022222200 0.5520462
22222222/0\00022222200 -0.3296155
2222222/2\000022222200 -0.2844589
22222222//000022222\\0 -0.1329591
22222222/00\0022222200 0.1307822
222222222/0\0022222000 -0.1008844
2222222222000022222000 0.1008467
2222222/\0000022222220 -0.1004738
22222222/\000022222020 -0.0978814
2222222202000022222/\0 -0.0978799
2222222220000022222020 -0.0875101
2222222/\2000022222200 -0.0797757
2222222/\/0\0022222200 -0.0779059
22222222/\000022222/\0 -0.0767671
22222222/000\022222200 0.0697717
2222222202000022222200 -0.0660201
22222222/00\0022222/\0 -0.0634931
2222222/200/0022222\\0 0.0600315
2222222200000022222220 0.0526900
2222222/200\0022222/\0 0.0518355
RESULTS FOR STATE 5.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00466022 -0.00945980 1.02864973
Singles 0.13210287 -0.25975095 -0.56742294
Pairs 0.15863243 -0.69148514 -1.51054128
Total 1.29539552 -0.96069589 -1.04931449
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.50245040
Nuclear energy 212.10772655
Kinetic energy 279.39300569
One electron energy -795.92429295
Two electron energy 304.26480150
Virial quotient -1.00056823
Correlation energy -1.04931449
!RSPT2 STATE 5.1 Energy -279.551764894941
Properties without orbital relaxation:
!RSPT2 STATE 5.1 Dipole moment 0.00000000 0.00000000 0.20715093
Dipole moment /Debye 0.00000000 0.00000000 0.52649067
!RSPT expec <5.1|H|5.1> -279.296376503565
Correlation energy -1.02844843
!RSPT3 STATE 5.1 Energy -279.530898829735
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
2143 2144 2145 2146 2147 2148 2149
MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 165711.03 34490.25 34598.42 33393.97 32327.18 30849.97 13.31 37.73 0.03
REAL TIME * 165991.05 SEC
DISK USED * 8.68 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: 3 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 1358 conf 2422 CSFs
N elec internal: 559554 conf 2547462 CSFs
N-1 el internal: 374718 conf 2612772 CSFs
N-2 el internal: 123963 conf 1260711 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: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 10 ( 0 7 0 3 )
Number of external orbitals: 317 ( 114 59 96 48 )
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: 16
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -278.67224363
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-04
Number of N-2 electron functions: 484
Number of N-1 electron functions: 2612772
Number of internal configurations: 1190434
Number of singly external configurations: 147128742
Number of doubly external configurations: 6092185
Total number of contracted configurations: 154411361
Total number of uncontracted configurations:17362930644
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.58D-02 FXMAX= 0.97D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79986572
Zeroth-order valence energy: -21.50881263
Zeroth-order total energy: -145.20095179
First-order energy: -133.47129183
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 48.06 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 9667081 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 1.08396329 -0.02518899 -278.69743261 -0.02518899 -0.90390340 0.84D-01 0.16D+00 585.09
2 1 1 1.24632014 -0.97036979 -279.64261341 -0.94518080 0.00433529 0.28D-03 0.44D-03 1048.20
3 1 1 1.24221348 -0.97091535 -279.64315897 -0.00054556 -0.00129886 0.15D-04 0.43D-05 1505.18
4 1 1 1.24243823 -0.97102246 -279.64326608 -0.00010711 0.00010098 0.20D-06 0.48D-06 1927.63
5 1 1 1.24242902 -0.97102110 -279.64326473 0.00000136 -0.00003292 0.30D-07 0.78D-08 2350.16
6 1 1 1.24243230 -0.97102215 -279.64326578 -0.00000105 0.00000329 0.55D-09 0.14D-08 2790.13
7 1 1 1.24243243 -0.97102219 -279.64326582 -0.00000004 -0.00000121 0.12D-09 0.32D-10 3231.43
Energies without level shift correction:
7 1 1 1.24243243 -0.89829246 -279.57053609
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00774174 0.00379385
Space S -0.19857493 0.08025911
Space P -0.69197579 0.15837947
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 15.6%
S 9.6% 6.2%
P 0.0% 65.8% 0.0%
Initialization: 1.7%
Other: 1.1%
Total CPU: 3231.4 seconds
=====================================
gnormi= 1.00379385 gnorms= 0.08025911 gnormp= 0.15837947 gnorm= 1.24243243
ecorri= -0.00774174 ecorrs= -0.19857493 ecorrp= -0.69197579 ecorr= -0.97102219
Reference coefficients greater than 0.0500000
=============================================
222222222/000022222\00 0.6270892
22222222/00000222222\0 0.6270889
2222222/\/0000222222\0 -0.2059897
22222222//0\0022222\00 0.1659213
2222222/20000022222\20 -0.1456568
2222222/22000022222\00 0.1456567
22222222200/00222220\0 -0.1354744
22222222000/00222222\0 0.1354742
22222222/\0/0022222\00 -0.0957949
222222202/000022222\20 -0.0717567
22222220/20000222222\0 -0.0717565
222222220/020022222\00 -0.0680079
22222222/00200222220\0 -0.0680078
RESULTS FOR STATE 1.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00379385 -0.00774174 0.95428529
Singles 0.08025911 -0.19857498 -0.42930493
Pairs 0.15837947 -0.69197591 -1.49600256
Total 1.24243243 -0.89829263 -0.97102219
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.67224363
Nuclear energy 212.10772655
Kinetic energy 279.66336828
One electron energy -796.97086341
Two electron energy 305.21987104
Virial quotient -0.99992812
Correlation energy -0.97102219
!RSPT2 STATE 1.3 Energy -279.643265816514
Properties without orbital relaxation:
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000006
Dipole moment /Debye 0.00000000 0.00000000 0.00000016
!RSPT expec <1.3|H|1.3> -279.455771665085
Correlation energy -0.97348081
!RSPT3 STATE 1.3 Energy -279.645724439263
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
2143 2144 2145 2146 2147 2148 2149
MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 194678.64 28967.61 34490.25 34598.42 33393.97 32327.18 30849.97 13.31 37.73 0.03
REAL TIME * 195009.06 SEC
DISK USED * 8.68 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: 3 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 1358 conf 2422 CSFs
N elec internal: 559554 conf 2547462 CSFs
N-1 el internal: 374718 conf 2612772 CSFs
N-2 el internal: 123963 conf 1260711 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: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 10 ( 0 7 0 3 )
Number of external orbitals: 317 ( 114 59 96 48 )
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: 16
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -278.55354339
1 -278.67224363
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.24D-04
Number of N-2 electron functions: 484
Number of N-1 electron functions: 2612772
Number of internal configurations: 1190434
Number of singly external configurations: 147128742
Number of doubly external configurations: 6092185
Total number of contracted configurations: 154411361
Total number of uncontracted configurations:17362930644
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.32D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79986572
Zeroth-order valence energy: -21.94825849
Zeroth-order total energy: -145.64039765
First-order energy: -132.91314573
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 51.56 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 9667081 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 1.09610651 -0.02883195 -278.58237534 -0.02883195 -0.90733449 0.96D-01 0.16D+00 1634.55
2 1 2 1.25832375 -0.98263298 -279.53617636 -0.95380102 0.00212356 0.37D-03 0.44D-03 2147.24
3 1 2 1.25651614 -0.98395741 -279.53750080 -0.00132443 -0.00143130 0.27D-04 0.40D-05 2626.63
4 1 2 1.25672997 -0.98406388 -279.53760727 -0.00010648 0.00007702 0.71D-06 0.53D-06 3098.65
5 1 2 1.25675595 -0.98407332 -279.53761671 -0.00000944 -0.00003596 0.14D-06 0.10D-07 3604.98
6 1 2 1.25676237 -0.98407534 -279.53761873 -0.00000202 0.00000234 0.65D-08 0.21D-08 4093.67
7 1 2 1.25676546 -0.98407627 -279.53761966 -0.00000093 -0.00000143 0.14D-08 0.74D-10 4578.16
8 1 2 1.25676600 -0.98407644 -279.53761983 -0.00000016 0.00000008 0.80D-10 0.17D-10 5072.17
Energies without level shift correction:
8 1 2 1.25676600 -0.90704664 -279.46059003
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00779068 0.00384185
Space S -0.21025434 0.09489214
Space P -0.68900161 0.15803201
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 30.5%
S 7.2% 4.9%
P 0.0% 55.4% 0.0%
Initialization: 1.1%
Other: 0.8%
Total CPU: 5072.2 seconds
=====================================
gnormi= 1.00384185 gnorms= 0.09489214 gnormp= 0.15803201 gnorm= 1.25676600
ecorri= -0.00779068 ecorrs= -0.21025434 ecorrp= -0.68900161 ecorr= -0.98407644
Reference coefficients greater than 0.0500000
=============================================
2222222/200000222222\0 0.4186038
22222222/0000022222\20 -0.3529092
2222222220/00022222\00 -0.3494488
222222222/0000222220\0 -0.3367426
22222222/00000222222\0 -0.3266573
222222222/000022222\00 0.3266567
22222222200/0022222\00 0.2774907
222222202/0000222222\0 0.1291528
22222222/0020022222\00 0.1106982
2222222/\/000022222\20 0.0952896
2222222//00\00222222\0 -0.0916395
22222222/\0/0022222\00 -0.0908759
22222222//0\00222220\0 -0.0766869
2222222/2/0\0022222\00 0.0752393
2222222//\0000222222\0 -0.0741801
2222222/220000222220\0 -0.0724177
2222222/22000022222\00 0.0713993
22222222000/0022222\20 -0.0658770
2222222/2\0/0022222\00 0.0623763
22222222/0/\0022222\00 -0.0609434
22222222200/00222220\0 0.0561056
22222222/\0/00222220\0 0.0559891
2222222/\/0000222222\0 0.0550870
222222222/00002222200\ 0.0541969
222222222000/022222\00 -0.0541960
2222222/2/\00022222\00 -0.0531372
22222220//0\00222222\0 0.0522513
22222222000/00222222\0 -0.0507257
RESULTS FOR STATE 2.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00384185 -0.00779068 0.96717174
Singles 0.09489214 -0.21025431 -0.45621982
Pairs 0.15803201 -0.68900155 -1.49502836
Total 1.25676600 -0.90704654 -0.98407644
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.55354339
Nuclear energy 212.10772655
Kinetic energy 279.70239127
One electron energy -796.15067494
Two electron energy 304.50532856
Virial quotient -0.99941090
Correlation energy -0.98407644
!RSPT2 STATE 2.3 Energy -279.537619825741
Properties without orbital relaxation:
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.45153293
Dipole moment /Debye 0.00000000 0.00000000 1.14760705
!RSPT expec <2.3|H|2.3> -279.333748931205
Correlation energy -0.98053578
!RSPT3 STATE 2.3 Energy -279.534079168601
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
2143 2144 2145 2146 2147 2148 2149
MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 225925.32 31246.67 28967.61 34490.25 34598.42 33393.97 32327.18 30849.97 13.31 37.73 0.03
REAL TIME * 226313.91 SEC
DISK USED * 8.68 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: 3 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 1358 conf 2422 CSFs
N elec internal: 559554 conf 2547462 CSFs
N-1 el internal: 374718 conf 2612772 CSFs
N-2 el internal: 123963 conf 1260711 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: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 10 ( 0 7 0 3 )
Number of external orbitals: 317 ( 114 59 96 48 )
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: 16
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -278.52291548
2 -278.55354339
1 -278.67224363
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.58D-04
Number of N-2 electron functions: 484
Number of N-1 electron functions: 2612772
Number of internal configurations: 1190434
Number of singly external configurations: 147128742
Number of doubly external configurations: 6092185
Total number of contracted configurations: 154411361
Total number of uncontracted configurations:17362930644
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.20D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79986572
Zeroth-order valence energy: -24.87679429
Zeroth-order total energy: -148.56893346
First-order energy: -129.95398202
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 47.76 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 9667081 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 1.08855319 -0.02656596 -278.54948144 -0.02656596 -0.87454233 0.89D-01 0.15D+00 2410.63
2 1 3 1.24212036 -0.96427917 -279.48719465 -0.93771321 -0.00127642 0.20D-03 0.26D-03 2850.95
3 1 3 1.24676204 -0.96702003 -279.48993551 -0.00274086 -0.00081874 0.58D-05 0.14D-05 3295.10
4 1 3 1.24704245 -0.96712203 -279.49003750 -0.00010199 0.00000172 0.69D-07 0.12D-06 3737.24
5 1 3 1.24705350 -0.96712582 -279.49004130 -0.00000380 -0.00001393 0.67D-08 0.21D-08 4177.65
6 1 3 1.24705658 -0.96712676 -279.49004224 -0.00000094 -0.00000029 0.19D-09 0.25D-09 4612.93
7 1 3 1.24705704 -0.96712690 -279.49004238 -0.00000014 -0.00000037 0.23D-10 0.91D-11 5063.77
Energies without level shift correction:
7 1 3 1.24705704 -0.89300979 -279.41592527
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.01008794 0.00478881
Space S -0.21647953 0.09010144
Space P -0.66644232 0.15216679
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 46.0%
S 6.2% 4.0%
P 0.0% 42.0% 0.0%
Initialization: 1.1%
Other: 0.7%
Total CPU: 5063.8 seconds
=====================================
gnormi= 1.00478881 gnorms= 0.09010144 gnormp= 0.15216679 gnorm= 1.24705704
ecorri= -0.01008794 ecorrs= -0.21647953 ecorrp= -0.66644232 ecorr= -0.96712690
Reference coefficients greater than 0.0500000
=============================================
2222222220/00022222\00 0.7992354
2222222/200000222222\0 0.3049280
22222222/0000022222\20 -0.2044268
22222222200/0022222\00 0.1950329
222222222/0000222220\0 -0.1713779
2222222/2/\00022222\00 0.1048520
2222222/\0/000222222\0 -0.0947478
2222222202/00022222\00 -0.0936802
22222222/0/\0022222\00 0.0865106
22222222/00000222222\0 0.0819448
222222222/000022222\00 -0.0819443
222222202/0000222222\0 0.0781735
2222222/\//\0022222\00 -0.0732244
2222222220/000222220\0 -0.0697321
22222222/0020022222\00 0.0665379
2222222/2/0\0022222\00 0.0631860
22222222//\000222220\0 0.0581538
222222220/0000222222\0 0.0577065
2222222/\/000022222\20 0.0505280
RESULTS FOR STATE 3.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00478881 -0.01008794 0.94527641
Singles 0.09010144 -0.21647951 -0.46889333
Pairs 0.15216679 -0.66644228 -1.44350998
Total 1.24705704 -0.89300972 -0.96712690
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.52291548
Nuclear energy 212.10772655
Kinetic energy 279.06367759
One electron energy -792.71574174
Two electron energy 301.11797281
Virial quotient -1.00152784
Correlation energy -0.96712690
!RSPT2 STATE 3.3 Energy -279.490042380208
Properties without orbital relaxation:
!RSPT2 STATE 3.3 Dipole moment 0.00000000 0.00000000 0.10734462
Dipole moment /Debye 0.00000000 0.00000000 0.27282495
!RSPT expec <3.3|H|3.3> -279.304898799425
Correlation energy -0.97517787
!RSPT3 STATE 3.3 Energy -279.498093346784
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
2143 2144 2145 2146 2147 2148 2149
MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT
CPU TIMES * 256838.43 30913.11 31246.67 28967.61 34490.25 34598.42 33393.97 32327.18 30849.97 13.31 37.73
REAL TIME * 257278.09 SEC
DISK USED * 8.68 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: 3 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 1358 conf 2422 CSFs
N elec internal: 559554 conf 2547462 CSFs
N-1 el internal: 374718 conf 2612772 CSFs
N-2 el internal: 123963 conf 1260711 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: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 10 ( 0 7 0 3 )
Number of external orbitals: 317 ( 114 59 96 48 )
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: 16
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
4 -278.50245040
2 -278.55354339
3 -278.52291548
1 -278.67224363
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.47D-04
Number of N-2 electron functions: 484
Number of N-1 electron functions: 2612772
Number of internal configurations: 1190434
Number of singly external configurations: 147128742
Number of doubly external configurations: 6092185
Total number of contracted configurations: 154411361
Total number of uncontracted configurations:17362930644
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.18D-01 FXMAX= 0.72D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79986572
Zeroth-order valence energy: -22.24922266
Zeroth-order total energy: -145.94136183
First-order energy: -132.56108857
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 51.26 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 9667081 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 1.13416339 -0.04024902 -278.54269941 -0.04024902 -0.95844830 0.13D+00 0.16D+00 2442.35
2 1 4 1.29653038 -1.04787010 -279.55032050 -1.00762109 0.00233873 0.26D-03 0.39D-03 2915.58
3 1 4 1.29502893 -1.04907986 -279.55153026 -0.00120976 -0.00132113 0.13D-04 0.28D-05 3385.69
4 1 4 1.29515739 -1.04915190 -279.55160229 -0.00007204 0.00006319 0.13D-06 0.36D-06 3827.40
5 1 4 1.29516193 -1.04915435 -279.55160475 -0.00000246 -0.00002826 0.21D-07 0.47D-08 4303.24
6 1 4 1.29516454 -1.04915519 -279.55160558 -0.00000083 0.00000165 0.35D-09 0.97D-09 4776.25
7 1 4 1.29516508 -1.04915535 -279.55160574 -0.00000016 -0.00000094 0.81D-10 0.21D-10 5245.74
Energies without level shift correction:
7 1 4 1.29516508 -0.96060582 -279.46305622
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00945672 0.00465466
Space S -0.25966402 0.13187855
Space P -0.69148509 0.15863187
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 44.9%
S 6.0% 3.9%
P 0.0% 43.3% 0.0%
Initialization: 1.1%
Other: 0.7%
Total CPU: 5245.7 seconds
=====================================
gnormi= 1.00465466 gnorms= 0.13187855 gnormp= 0.15863187 gnorm= 1.29516508
ecorri= -0.00945672 ecorrs= -0.25966402 ecorrp= -0.69148509 ecorr= -1.04915535
Reference coefficients greater than 0.0500000
=============================================
22222222/00000222222\0 -0.5520463
222222222/000022222\00 0.5520461
2222222220/00022222\00 0.3296155
2222222/200000222222\0 -0.2844610
222222220/0000222222\0 -0.1331868
22222222200/0022222\00 -0.1307813
22222222/0000022222\20 0.1179904
22222222000/00222222\0 -0.1008852
2222222/22000022222\00 0.1004742
22222222/2000022222\00 -0.0991342
222222220/000022222\20 -0.0978806
22222222/20000222220\0 0.0978804
222222222/0000222220\0 0.0839386
2222222/20000022222\20 0.0797730
2222222/\00/00222222\0 0.0779066
2222222/2/0\0022222\00 -0.0749058
222222222000/022222\00 -0.0697707
22222222/\0/0022222\00 -0.0634932
222222202/0000222222\0 -0.0610479
2222222/2/\00022222\00 0.0517048
RESULTS FOR STATE 4.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00465466 -0.00945672 1.02849850
Singles 0.13187855 -0.25966403 -0.56720018
Pairs 0.15863187 -0.69148513 -1.51045367
Total 1.29516508 -0.96060587 -1.04915535
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.50245040
Nuclear energy 212.10772655
Kinetic energy 279.39367314
One electron energy -795.92611417
Two electron energy 304.26678187
Virial quotient -1.00056527
Correlation energy -1.04915535
!RSPT2 STATE 4.3 Energy -279.551605743633
Properties without orbital relaxation:
!RSPT2 STATE 4.3 Dipole moment 0.00000000 0.00000000 -0.20600479
Dipole moment /Debye 0.00000000 0.00000000 -0.52357766
!RSPT expec <4.3|H|4.3> -279.296578487940
Correlation energy -1.02852708
!RSPT3 STATE 4.3 Energy -279.530977479528
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
2143 2144 2145 2146 2147 2148 2149
MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI
CPU TIMES * 288133.44 31295.00 30913.11 31246.67 28967.61 34490.25 34598.42 33393.97 32327.18 30849.97 13.31
REAL TIME * 288625.39 SEC
DISK USED * 8.68 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: 7
Maximum number of spin couplings: 132
Reference space: 1492 conf 2528 CSFs
N elec internal: 587400 conf 2624490 CSFs
N-1 el internal: 405372 conf 2751540 CSFs
N-2 el internal: 134415 conf 1266231 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: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 10 ( 0 7 0 3 )
Number of external orbitals: 317 ( 114 59 96 48 )
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 -278.87364697
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.25D-05
Number of N-2 electron functions: 484
Number of N-1 electron functions: 2751540
Number of internal configurations: 1230006
Number of singly external configurations: 154554254
Number of doubly external configurations: 6092185
Total number of contracted configurations: 161876445
Total number of uncontracted configurations:17447681037
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.12D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79986572
Zeroth-order valence energy: -14.69437338
Zeroth-order total energy: -138.38651255
First-order energy: -140.48713442
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 49.76 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10100123 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 1.07514051 -0.02254215 -278.89618912 -0.02254215 -0.89781467 0.75D-01 0.16D+00 559.41
2 1 1 1.23284844 -0.95972836 -279.83337533 -0.93718621 0.00437535 0.20D-03 0.37D-03 1080.02
3 1 1 1.22852704 -0.96005668 -279.83370364 -0.00032832 -0.00118435 0.94D-05 0.29D-05 1626.79
4 1 1 1.22871610 -0.96014382 -279.83379079 -0.00008714 0.00008973 0.10D-06 0.24D-06 2173.87
5 1 1 1.22870882 -0.96014251 -279.83378948 0.00000131 -0.00002524 0.10D-07 0.34D-08 2717.92
6 1 1 1.22871074 -0.96014311 -279.83379008 -0.00000061 0.00000252 0.17D-09 0.34D-09 3261.92
7 1 1 1.22871073 -0.96014311 -279.83379008 0.00000001 -0.00000074 0.17D-10 0.67D-11 3809.43
Energies without level shift correction:
7 1 1 1.22871073 -0.89152989 -279.76517686
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00758329 0.00324910
Space S -0.20063226 0.07193205
Space P -0.68331435 0.15352958
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 12.5%
S 8.9% 5.7%
P 0.0% 70.4% 0.0%
Initialization: 1.5%
Other: 1.0%
Total CPU: 3809.4 seconds
=====================================
gnormi= 1.00324910 gnorms= 0.07193205 gnormp= 0.15352958 gnorm= 1.22871073
ecorri= -0.00758329 ecorrs= -0.20063226 ecorrp= -0.68331435 ecorr= -0.96014311
Reference coefficients greater than 0.0500000
=============================================
2222222220000022222200 0.9382940
22222222//000022222\\0 0.1457444
2222222220000022222020 -0.1249125
2222222202000022222200 -0.1249117
2222222/200/0022222\\0 0.1027762
2222222/\/0\0022222200 0.1015381
22222222/\000022222/\0 -0.0707636
2222222220000022222/\0 0.0589897
22222222/\000022222200 -0.0589895
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 0.00324910 -0.00758329 0.94380941
Singles 0.07193205 -0.20063229 -0.43214635
Pairs 0.15352958 -0.68331442 -1.47180616
Total 1.22871073 -0.89153000 -0.96014311
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.87364697
Nuclear energy 212.10772655
Kinetic energy 279.20085764
One electron energy -797.37059419
Two electron energy 305.42907756
Virial quotient -1.00226694
Correlation energy -0.96014311
!RSPT2 STATE 1.1 Energy -279.833790078283
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000047
Dipole moment /Debye 0.00000000 0.00000000 0.00000120
!RSPT expec <1.1|H|1.1> -279.672875810461
Correlation energy -0.98202113
!RSPT3 STATE 1.1 Energy -279.855668102759
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
2143 2144 2145 2146 2147 2148 2149
MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
CPU TIMES * 319712.28 31578.84 31295.00 30913.11 31246.67 28967.61 34490.25 34598.42 33393.97 32327.18 30849.97
REAL TIME * 320263.40 SEC
DISK USED * 8.68 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: 7
Maximum number of spin couplings: 132
Reference space: 1492 conf 2528 CSFs
N elec internal: 587400 conf 2624490 CSFs
N-1 el internal: 405372 conf 2751540 CSFs
N-2 el internal: 134415 conf 1266231 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: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 10 ( 0 7 0 3 )
Number of external orbitals: 317 ( 114 59 96 48 )
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 -278.57342258
1 -278.87364697
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-04
Number of N-2 electron functions: 484
Number of N-1 electron functions: 2751540
Number of internal configurations: 1230006
Number of singly external configurations: 154554254
Number of doubly external configurations: 6092185
Total number of contracted configurations: 161876445
Total number of uncontracted configurations:17447681037
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.21D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79986572
Zeroth-order valence energy: -14.79182255
Zeroth-order total energy: -138.48396171
First-order energy: -140.08946087
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 53.82 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10100123 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 1.08389308 -0.02516792 -278.59859050 -0.02516792 -0.91730464 0.84D-01 0.16D+00 2142.95
2 1 2 1.24436696 -0.98709629 -279.56051887 -0.96192837 0.00301305 0.19D-03 0.41D-03 2649.01
3 1 2 1.24147263 -0.98795816 -279.56138074 -0.00086187 -0.00135733 0.12D-04 0.29D-05 3168.95
4 1 2 1.24162234 -0.98803946 -279.56146204 -0.00008130 0.00007696 0.11D-06 0.35D-06 3676.59
5 1 2 1.24161999 -0.98803988 -279.56146246 -0.00000041 -0.00003055 0.16D-07 0.37D-08 4207.93
6 1 2 1.24162271 -0.98804073 -279.56146331 -0.00000086 0.00000208 0.19D-09 0.61D-09 4779.61
Energies without level shift correction:
6 1 2 1.24162271 -0.91555392 -279.48897650
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00870271 0.00385096
Space S -0.21722159 0.08188559
Space P -0.68962962 0.15588616
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 43.0%
S 6.1% 3.8%
P 0.0% 45.1% 0.0%
Initialization: 1.3%
Other: 0.8%
Total CPU: 4779.6 seconds
=====================================
gnormi= 1.00385096 gnorms= 0.08188559 gnormp= 0.15588616 gnorm= 1.24162271
ecorri= -0.00870271 ecorrs= -0.21722159 ecorrp= -0.68962962 ecorr= -0.98804073
Reference coefficients greater than 0.0500000
=============================================
2222222220000022222/\0 0.6367165
22222222/\000022222200 -0.6366792
22222222//000022222\\0 0.1669704
2222222220000022222200 -0.1654528
2222222220000022222020 -0.1365277
2222222202000022222200 -0.1364934
2222222/200/0022222\\0 0.0865908
2222222/2/000022222\\0 -0.0839325
2222222/\/0\0022222200 0.0704388
2222222/\0000022222220 -0.0685361
2222222/\2000022222200 0.0685328
22222222/\000022222/\0 -0.0668602
2222222/\/0\0022222/\0 0.0547331
2222222202000022222/\0 -0.0527146
22222222/\000022222020 0.0527128
2222222//\0\0022222200 0.0511742
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 0.00385096 -0.00870270 0.96925605
Singles 0.08188559 -0.21722137 -0.46883896
Pairs 0.15588616 -0.68962870 -1.48845783
Total 1.24162271 -0.91555277 -0.98804073
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.57342258
Nuclear energy 212.10772655
Kinetic energy 279.42388814
One electron energy -796.66685971
Two electron energy 304.99766984
Virial quotient -1.00049235
Correlation energy -0.98804073
!RSPT2 STATE 2.1 Energy -279.561463314700
Properties without orbital relaxation:
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00005541
Dipole moment /Debye 0.00000000 0.00000000 0.00014083
!RSPT expec <2.1|H|2.1> -279.384996942368
Correlation energy -1.00766863
!RSPT3 STATE 2.1 Energy -279.581091210254
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
2143 2144 2145 2146 2147 2148 2149
MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
CPU TIMES * 353671.30 33959.01 31578.84 31295.00 30913.11 31246.67 28967.61 34490.25 34598.42 33393.97 32327.18
REAL TIME * 354331.78 SEC
DISK USED * 8.68 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: 7
Maximum number of spin couplings: 132
Reference space: 1492 conf 2528 CSFs
N elec internal: 587400 conf 2624490 CSFs
N-1 el internal: 405372 conf 2751540 CSFs
N-2 el internal: 134415 conf 1266231 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: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 10 ( 0 7 0 3 )
Number of external orbitals: 317 ( 114 59 96 48 )
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 -278.55354339
2 -278.57342258
1 -278.87364697
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.29D-04
Number of N-2 electron functions: 484
Number of N-1 electron functions: 2751540
Number of internal configurations: 1230006
Number of singly external configurations: 154554254
Number of doubly external configurations: 6092185
Total number of contracted configurations: 161876445
Total number of uncontracted configurations:17447681037
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.32D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79986572
Zeroth-order valence energy: -14.98260373
Zeroth-order total energy: -138.67474290
First-order energy: -139.87880049
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 51.78 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10100123 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 1.07542319 -0.02262696 -278.57617034 -0.02262696 -0.88685969 0.75D-01 0.16D+00 2992.42
2 1 3 1.23455585 -0.95530271 -279.50884610 -0.93267575 0.00189899 0.22D-03 0.35D-03 3460.89
3 1 3 1.23235759 -0.95622480 -279.50976819 -0.00092209 -0.00117921 0.10D-04 0.27D-05 3940.35
4 1 3 1.23253630 -0.95630890 -279.50985229 -0.00008410 0.00006007 0.11D-06 0.27D-06 4431.42
5 1 3 1.23252968 -0.95630781 -279.50985120 0.00000108 -0.00002510 0.13D-07 0.33D-08 4877.29
6 1 3 1.23253247 -0.95630869 -279.50985207 -0.00000087 0.00000159 0.19D-09 0.48D-09 5317.99
7 1 3 1.23253246 -0.95630868 -279.50985207 0.00000000 -0.00000076 0.30D-10 0.85D-11 5780.86
Energies without level shift correction:
7 1 3 1.23253246 -0.88654895 -279.44009233
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00726152 0.00323385
Space S -0.19485618 0.07426222
Space P -0.68443124 0.15503639
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 50.3%
S 5.8% 3.6%
P 0.0% 38.6% 0.0%
Initialization: 1.0%
Other: 0.6%
Total CPU: 5780.9 seconds
=====================================
gnormi= 1.00323385 gnorms= 0.07426222 gnormp= 0.15503639 gnorm= 1.23253246
ecorri= -0.00726152 ecorrs= -0.19485618 ecorrp= -0.68443124 ecorr= -0.95630868
Reference coefficients greater than 0.0500000
=============================================
2222222/2\000022222200 0.4185986
2222222202000022222200 0.3637926
22222222/0\00022222200 0.3494577
2222222220000022222/\0 0.3266616
22222222/\000022222200 0.3266614
22222222/00\0022222200 -0.2774858
22222222//000022222\\0 0.2145314
2222222222000022222000 -0.1352906
22222222/\000022222/\0 0.1238611
2222222220000022222020 -0.1160722
2222222200000022222220 -0.1124300
2222222/200\0022222/\0 -0.0963462
2222222/2\000022222/\0 0.0917852
2222222//\0\0022222200 -0.0916385
2222222020000022222220 0.0913238
2222222022000022222200 -0.0913237
22222222/00\0022222/\0 -0.0908755
2222222200020022222200 -0.0782746
2222222220020022222000 0.0782742
222222220/0/0022222\\0 -0.0766864
2222222//2000022222\\0 -0.0734077
2222222/0\000022222220 -0.0724166
2222222/\0000022222220 -0.0714003
22222222/20\0022222000 0.0658757
2222222/\2000022222/\0 -0.0634309
222222220/000\22222200 -0.0605415
222222220/0\0022222200 0.0561058
222222220/0\0022222/\0 -0.0559882
22222222/000\022222200 0.0541983
222222202/0/0022222\\0 0.0522509
222222222/0\0022222000 -0.0507274
2222222/20\00022222/\0 0.0500071
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 0.00323385 -0.00726152 0.94064293
Singles 0.07426222 -0.19485620 -0.42037761
Pairs 0.15503639 -0.68443129 -1.47657400
Total 1.23253246 -0.88654901 -0.95630868
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.55354339
Nuclear energy 212.10772655
Kinetic energy 279.71424814
One electron energy -796.19877268
Two electron energy 304.58119406
Virial quotient -0.99926927
Correlation energy -0.95630868
!RSPT2 STATE 3.1 Energy -279.509852069191
Properties without orbital relaxation:
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.42032102
Dipole moment /Debye 0.00000000 0.00000000 -1.06827951
!RSPT expec <3.1|H|3.1> -279.347589395239
Correlation energy -0.97868757
!RSPT3 STATE 3.1 Energy -279.532230957552
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
2143 2144 2145 2146 2147 2148 2149
MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
CPU TIMES * 386988.33 33317.03 33959.01 31578.84 31295.00 30913.11 31246.67 28967.61 34490.25 34598.42 33393.97
REAL TIME * 387699.85 SEC
DISK USED * 8.68 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: 7
Maximum number of spin couplings: 132
Reference space: 1492 conf 2528 CSFs
N elec internal: 587400 conf 2624490 CSFs
N-1 el internal: 405372 conf 2751540 CSFs
N-2 el internal: 134415 conf 1266231 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: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 10 ( 0 7 0 3 )
Number of external orbitals: 317 ( 114 59 96 48 )
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 -278.52291548
2 -278.57342258
3 -278.55354339
1 -278.87364697
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.62D-04
Number of N-2 electron functions: 484
Number of N-1 electron functions: 2751540
Number of internal configurations: 1230006
Number of singly external configurations: 154554254
Number of doubly external configurations: 6092185
Total number of contracted configurations: 161876445
Total number of uncontracted configurations:17447681037
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.20D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79986572
Zeroth-order valence energy: -17.82152979
Zeroth-order total energy: -141.51366895
First-order energy: -137.00924652
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 51.86 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10100123 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 1.07559727 -0.02267918 -278.54559466 -0.02267918 -0.86025124 0.76D-01 0.15D+00 4477.99
2 1 4 1.22605590 -0.94459387 -279.46750935 -0.92191469 -0.00101445 0.15D-03 0.24D-03 4983.26
3 1 4 1.23054000 -0.94716482 -279.47008029 -0.00257094 -0.00072557 0.42D-05 0.11D-05 5462.65
4 1 4 1.23079092 -0.94725492 -279.47017039 -0.00009010 0.00000353 0.34D-07 0.81D-07 5936.10
5 1 4 1.23079739 -0.94725720 -279.47017267 -0.00000228 -0.00001157 0.31D-08 0.92D-09 6422.71
6 1 4 1.23079948 -0.94725784 -279.47017331 -0.00000064 -0.00000018 0.51D-10 0.87D-10 6958.97
7 1 4 1.23079966 -0.94725789 -279.47017336 -0.00000005 -0.00000027 0.46D-11 0.19D-11 7490.90
Energies without level shift correction:
7 1 4 1.23079966 -0.87801799 -279.40093347
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00957923 0.00421998
Space S -0.20489460 0.07662685
Space P -0.66354416 0.14995283
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 58.6%
S 4.5% 2.8%
P 0.0% 32.8% 0.0%
Initialization: 0.8%
Other: 0.5%
Total CPU: 7490.9 seconds
=====================================
gnormi= 1.00421998 gnorms= 0.07662685 gnormp= 0.14995283 gnorm= 1.23079966
ecorri= -0.00957923 ecorrs= -0.20489460 ecorrp= -0.66354416 ecorr= -0.94725789
Reference coefficients greater than 0.0500000
=============================================
22222222/0\00022222200 0.7992413
2222222/2\000022222200 -0.3049230
22222222/00\0022222200 0.1950297
2222222202000022222200 -0.1847404
22222222//000022222\\0 -0.1402816
2222222222000022222000 0.1043600
2222222/\/\00022222200 -0.0947490
22222222/0\00022222020 -0.0936809
2222222/20\00022222/\0 0.0868622
2222222220000022222/\0 0.0819349
22222222/\000022222200 0.0819347
22222222/\000022222/\0 -0.0809908
2222222//0\/0022222\\0 0.0721615
2222222200/\0022222200 0.0706360
2222222220/\0022222000 -0.0706357
222222220/\00022222200 0.0697330
2222222/200\0022222/\0 0.0641171
2222222/20/00022222\\0 0.0592568
222222220//00022222\\0 -0.0581539
2222222200000022222220 0.0576228
2222222020000022222220 -0.0552760
2222222022000022222200 0.0552758
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 0.00421998 -0.00957923 0.92658854
Singles 0.07662685 -0.20489458 -0.44210487
Pairs 0.14995283 -0.66354412 -1.43174156
Total 1.23079966 -0.87801794 -0.94725789
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.52291548
Nuclear energy 212.10772655
Kinetic energy 279.00743675
One electron energy -792.60697176
Two electron energy 301.02907185
Virial quotient -1.00165851
Correlation energy -0.94725789
!RSPT2 STATE 4.1 Energy -279.470173364837
Properties without orbital relaxation:
!RSPT2 STATE 4.1 Dipole moment 0.00000000 0.00000000 -0.08967420
Dipole moment /Debye 0.00000000 0.00000000 -0.22791416
!RSPT expec <4.1|H|4.1> -279.313582509750
Correlation energy -0.97315275
!RSPT3 STATE 4.1 Energy -279.496068225301
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
2143 2144 2145 2146 2147 2148 2149
MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
CPU TIMES * 422203.03 35214.70 33317.03 33959.01 31578.84 31295.00 30913.11 31246.67 28967.61 34490.25 34598.42
REAL TIME * 422969.48 SEC
DISK USED * 8.68 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: 5
Number of reference states: 1 Roots: 5
Reference symmetry: 1 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 1492 conf 2528 CSFs
N elec internal: 587400 conf 2624490 CSFs
N-1 el internal: 405372 conf 2751540 CSFs
N-2 el internal: 134415 conf 1266231 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: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 10 ( 0 7 0 3 )
Number of external orbitals: 317 ( 114 59 96 48 )
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
5 -278.50245040
2 -278.57342258
3 -278.55354339
4 -278.52291548
1 -278.87364697
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.68D-04
Number of N-2 electron functions: 484
Number of N-1 electron functions: 2751540
Number of internal configurations: 1230006
Number of singly external configurations: 154554254
Number of doubly external configurations: 6092185
Total number of contracted configurations: 161876445
Total number of uncontracted configurations:17447681037
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.18D-01 FXMAX= 0.72D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79986572
Zeroth-order valence energy: -15.22509717
Zeroth-order total energy: -138.91723633
First-order energy: -139.58521407
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 48.45 seconds.
Energy denominators for pairs finished in 0 passes. Storage:10100123 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 5 1.09745929 -0.02923779 -278.53168819 -0.02923779 -0.92976145 0.97D-01 0.16D+00 3957.01
2 1 5 1.25732468 -1.00766405 -279.51011445 -0.97842626 0.00191398 0.20D-03 0.32D-03 4420.63
3 1 5 1.25569912 -1.00865796 -279.51110836 -0.00099391 -0.00116201 0.88D-05 0.22D-05 4887.69
4 1 5 1.25582439 -1.00872272 -279.51117312 -0.00006477 0.00005209 0.80D-07 0.22D-06 5366.42
5 1 5 1.25582206 -1.00872278 -279.51117318 -0.00000006 -0.00002258 0.96D-08 0.24D-08 5844.73
6 1 5 1.25582430 -1.00872348 -279.51117389 -0.00000070 0.00000125 0.13D-09 0.32D-09 6306.57
Energies without level shift correction:
6 1 5 1.25582430 -0.93197619 -279.43442660
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00879728 0.00390180
Space S -0.23615635 0.09620083
Space P -0.68702256 0.15572168
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 61.4%
S 4.4% 2.7%
P 0.0% 30.0% 0.0%
Initialization: 0.9%
Other: 0.5%
Total CPU: 6306.6 seconds
=====================================
gnormi= 1.00390180 gnorms= 0.09620083 gnormp= 0.15572168 gnorm= 1.25582430
ecorri= -0.00879728 ecorrs= -0.23615635 ecorrp= -0.68702256 ecorr= -1.00872348
Reference coefficients greater than 0.0500000
=============================================
2222222220000022222/\0 0.5520463
22222222/\000022222200 0.5520462
22222222/0\00022222200 -0.3296155
2222222/2\000022222200 -0.2844589
22222222//000022222\\0 -0.1329591
22222222/00\0022222200 0.1307822
222222222/0\0022222000 -0.1008844
2222222222000022222000 0.1008467
2222222/\0000022222220 -0.1004738
22222222/\000022222020 -0.0978814
2222222202000022222/\0 -0.0978799
2222222220000022222020 -0.0875101
2222222/\2000022222200 -0.0797757
2222222/\/0\0022222200 -0.0779059
22222222/\000022222/\0 -0.0767671
22222222/000\022222200 0.0697717
2222222202000022222200 -0.0660201
22222222/00\0022222/\0 -0.0634931
2222222/200/0022222\\0 0.0600315
2222222200000022222220 0.0526900
2222222/200\0022222/\0 0.0518355
RESULTS FOR STATE 5.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00390180 -0.00879728 0.98967917
Singles 0.09620083 -0.23615618 -0.51120698
Pairs 0.15572168 -0.68702195 -1.48719568
Total 1.25582430 -0.93197540 -1.00872348
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.50245040
Nuclear energy 212.10772655
Kinetic energy 279.41138397
One electron energy -796.01545182
Two electron energy 304.39655138
Virial quotient -1.00035714
Correlation energy -1.00872348
!RSPT2 STATE 5.1 Energy -279.511173885514
Properties without orbital relaxation:
!RSPT2 STATE 5.1 Dipole moment 0.00000000 0.00000000 0.17284685
Dipole moment /Debye 0.00000000 0.00000000 0.43930411
!RSPT expec <5.1|H|5.1> -279.318168920853
Correlation energy -1.02439879
!RSPT3 STATE 5.1 Energy -279.526849189693
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
2143 2144 2145 2146 2147 2148 2149
MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
CPU TIMES * 456254.70 34051.67 35214.70 33317.03 33959.01 31578.84 31295.00 30913.11 31246.67 28967.61 34490.25
REAL TIME * 457070.54 SEC
DISK USED * 8.68 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: 3 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 1358 conf 2422 CSFs
N elec internal: 559554 conf 2547462 CSFs
N-1 el internal: 374718 conf 2612772 CSFs
N-2 el internal: 123963 conf 1260711 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: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 10 ( 0 7 0 3 )
Number of external orbitals: 317 ( 114 59 96 48 )
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: 16
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -278.67224363
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-04
Number of N-2 electron functions: 484
Number of N-1 electron functions: 2612772
Number of internal configurations: 1190434
Number of singly external configurations: 147128742
Number of doubly external configurations: 6092185
Total number of contracted configurations: 154411361
Total number of uncontracted configurations:17362930644
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.58D-02 FXMAX= 0.97D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79986572
Zeroth-order valence energy: -14.47605924
Zeroth-order total energy: -138.16819840
First-order energy: -140.50404522
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 51.09 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 9667081 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 1.07104811 -0.02131443 -278.69355806 -0.02131443 -0.88718710 0.71D-01 0.16D+00 617.89
2 1 1 1.23082482 -0.94945162 -279.62169525 -0.92813719 0.00393689 0.20D-03 0.36D-03 1136.20
3 1 1 1.22685398 -0.94983867 -279.62208229 -0.00038705 -0.00114027 0.10D-04 0.32D-05 1633.06
4 1 1 1.22705233 -0.94992993 -279.62217356 -0.00009127 0.00008533 0.12D-06 0.29D-06 2080.50
5 1 1 1.22704145 -0.94992763 -279.62217126 0.00000230 -0.00002590 0.14D-07 0.41D-08 2510.91
6 1 1 1.22704414 -0.94992848 -279.62217211 -0.00000085 0.00000247 0.22D-09 0.50D-09 2947.77
7 1 1 1.22704403 -0.94992845 -279.62217207 0.00000003 -0.00000081 0.30D-10 0.91D-11 3394.33
Energies without level shift correction:
7 1 1 1.22704403 -0.88181524 -279.55405886
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00720491 0.00318017
Space S -0.18686559 0.06813705
Space P -0.68774474 0.15572681
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 15.7%
S 9.3% 6.0%
P 0.0% 66.3% 0.0%
Initialization: 1.7%
Other: 1.0%
Total CPU: 3394.3 seconds
=====================================
gnormi= 1.00318017 gnorms= 0.06813705 gnormp= 0.15572681 gnorm= 1.22704403
ecorri= -0.00720491 ecorrs= -0.18686559 ecorrp= -0.68774474 ecorr= -0.94992845
Reference coefficients greater than 0.0500000
=============================================
222222222/000022222\00 0.6270892
22222222/00000222222\0 0.6270889
2222222/\/0000222222\0 -0.2059897
22222222//0\0022222\00 0.1659213
2222222/20000022222\20 -0.1456568
2222222/22000022222\00 0.1456567
22222222200/00222220\0 -0.1354744
22222222000/00222222\0 0.1354742
22222222/\0/0022222\00 -0.0957949
222222202/000022222\20 -0.0717567
22222220/20000222222\0 -0.0717565
222222220/020022222\00 -0.0680079
22222222/00200222220\0 -0.0680078
RESULTS FOR STATE 1.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00318017 -0.00720491 0.93440570
Singles 0.06813705 -0.18686563 -0.40259898
Pairs 0.15572681 -0.68774481 -1.48173517
Total 1.22704403 -0.88181535 -0.94992845
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.67224363
Nuclear energy 212.10772655
Kinetic energy 279.67418882
One electron energy -797.03963352
Two electron energy 305.30973489
Virial quotient -0.99981401
Correlation energy -0.94992845
!RSPT2 STATE 1.3 Energy -279.622172071015
Properties without orbital relaxation:
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000006
Dipole moment /Debye 0.00000000 0.00000000 0.00000016
!RSPT expec <1.3|H|1.3> -279.464794459581
Correlation energy -0.97249488
!RSPT3 STATE 1.3 Energy -279.644738502500
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
2143 2144 2145 2146 2147 2148 2149
MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
CPU TIMES * 485526.98 29272.28 34051.67 35214.70 33317.03 33959.01 31578.84 31295.00 30913.11 31246.67 28967.61
REAL TIME * 486393.46 SEC
DISK USED * 8.68 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: 3 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 1358 conf 2422 CSFs
N elec internal: 559554 conf 2547462 CSFs
N-1 el internal: 374718 conf 2612772 CSFs
N-2 el internal: 123963 conf 1260711 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: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 10 ( 0 7 0 3 )
Number of external orbitals: 317 ( 114 59 96 48 )
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: 16
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -278.55354339
1 -278.67224363
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.24D-04
Number of N-2 electron functions: 484
Number of N-1 electron functions: 2612772
Number of internal configurations: 1190434
Number of singly external configurations: 147128742
Number of doubly external configurations: 6092185
Total number of contracted configurations: 154411361
Total number of uncontracted configurations:17362930644
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.32D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79986572
Zeroth-order valence energy: -14.98256672
Zeroth-order total energy: -138.67470588
First-order energy: -139.87883750
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 46.83 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 9667081 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 1.07542297 -0.02262689 -278.57617028 -0.02262689 -0.88684520 0.75D-01 0.16D+00 1598.89
2 1 2 1.23452854 -0.95527595 -279.50881934 -0.93264906 0.00189620 0.21D-03 0.35D-03 2059.29
3 1 2 1.23232191 -0.95618976 -279.50973315 -0.00091381 -0.00117010 0.10D-04 0.27D-05 2522.32
4 1 2 1.23250249 -0.95627435 -279.50981774 -0.00008459 0.00006096 0.10D-06 0.27D-06 2988.28
5 1 2 1.23249530 -0.95627310 -279.50981649 0.00000125 -0.00002503 0.13D-07 0.34D-08 3465.44
6 1 2 1.23249806 -0.95627397 -279.50981736 -0.00000087 0.00000164 0.19D-09 0.50D-09 3891.18
7 1 2 1.23249805 -0.95627396 -279.50981735 0.00000001 -0.00000076 0.31D-10 0.87D-11 4337.74
Energies without level shift correction:
7 1 2 1.23249805 -0.88652455 -279.44006794
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00726012 0.00323179
Space S -0.19484328 0.07424270
Space P -0.68442115 0.15502355
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 35.0%
S 7.2% 4.7%
P 0.0% 51.0% 0.0%
Initialization: 1.2%
Other: 0.8%
Total CPU: 4337.7 seconds
=====================================
gnormi= 1.00323179 gnorms= 0.07424270 gnormp= 0.15502355 gnorm= 1.23249805
ecorri= -0.00726012 ecorrs= -0.19484328 ecorrp= -0.68442115 ecorr= -0.95627396
Reference coefficients greater than 0.0500000
=============================================
2222222/200000222222\0 0.4186038
22222222/0000022222\20 -0.3529092
2222222220/00022222\00 -0.3494488
222222222/0000222220\0 -0.3367426
22222222/00000222222\0 -0.3266573
222222222/000022222\00 0.3266567
22222222200/0022222\00 0.2774907
222222202/0000222222\0 0.1291528
22222222/0020022222\00 0.1106982
2222222/\/000022222\20 0.0952896
2222222//00\00222222\0 -0.0916395
22222222/\0/0022222\00 -0.0908759
22222222//0\00222220\0 -0.0766869
2222222/2/0\0022222\00 0.0752393
2222222//\0000222222\0 -0.0741801
2222222/220000222220\0 -0.0724177
2222222/22000022222\00 0.0713993
22222222000/0022222\20 -0.0658770
2222222/2\0/0022222\00 0.0623763
22222222/0/\0022222\00 -0.0609434
22222222200/00222220\0 0.0561056
22222222/\0/00222220\0 0.0559891
2222222/\/0000222222\0 0.0550870
222222222/00002222200\ 0.0541969
222222222000/022222\00 -0.0541960
2222222/2/\00022222\00 -0.0531372
22222220//0\00222222\0 0.0522513
22222222000/00222222\0 -0.0507257
RESULTS FOR STATE 2.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00323179 -0.00726012 0.94061139
Singles 0.07424270 -0.19484330 -0.42034610
Pairs 0.15502355 -0.68442120 -1.47653925
Total 1.23249805 -0.88652462 -0.95627396
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.55354339
Nuclear energy 212.10772655
Kinetic energy 279.71426923
One electron energy -796.19880926
Two electron energy 304.58126535
Virial quotient -0.99926907
Correlation energy -0.95627396
!RSPT2 STATE 2.3 Energy -279.509817350284
Properties without orbital relaxation:
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.42443623
Dipole moment /Debye 0.00000000 0.00000000 1.07873864
!RSPT expec <2.3|H|2.3> -279.347629848695
Correlation energy -0.97871010
!RSPT3 STATE 2.3 Energy -279.532253491984
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
2143 2144 2145 2146 2147 2148 2149
MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
CPU TIMES * 516125.23 30598.25 29272.28 34051.67 35214.70 33317.03 33959.01 31578.84 31295.00 30913.11 31246.67
REAL TIME * 517044.43 SEC
DISK USED * 8.68 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: 3 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 1358 conf 2422 CSFs
N elec internal: 559554 conf 2547462 CSFs
N-1 el internal: 374718 conf 2612772 CSFs
N-2 el internal: 123963 conf 1260711 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: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 10 ( 0 7 0 3 )
Number of external orbitals: 317 ( 114 59 96 48 )
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: 16
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -278.52291548
2 -278.55354339
1 -278.67224363
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.58D-04
Number of N-2 electron functions: 484
Number of N-1 electron functions: 2612772
Number of internal configurations: 1190434
Number of singly external configurations: 147128742
Number of doubly external configurations: 6092185
Total number of contracted configurations: 154411361
Total number of uncontracted configurations:17362930644
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.20D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79986572
Zeroth-order valence energy: -17.82148328
Zeroth-order total energy: -141.51362244
First-order energy: -137.00929304
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 52.74 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 9667081 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 1.07559737 -0.02267921 -278.54559469 -0.02267921 -0.86025173 0.76D-01 0.15D+00 2457.53
2 1 3 1.22606054 -0.94459511 -279.46751059 -0.92191590 -0.00101534 0.15D-03 0.24D-03 2947.14
3 1 3 1.23055131 -0.94717825 -279.47009372 -0.00258313 -0.00073292 0.43D-05 0.11D-05 3437.82
4 1 3 1.23080408 -0.94726898 -279.47018446 -0.00009073 0.00000354 0.34D-07 0.81D-07 3922.35
5 1 3 1.23081055 -0.94727126 -279.47018674 -0.00000228 -0.00001164 0.31D-08 0.93D-09 4396.21
6 1 3 1.23081264 -0.94727190 -279.47018738 -0.00000064 -0.00000018 0.51D-10 0.88D-10 4828.18
7 1 3 1.23081281 -0.94727195 -279.47018743 -0.00000005 -0.00000027 0.46D-11 0.19D-11 5297.97
Energies without level shift correction:
7 1 3 1.23081281 -0.87802810 -279.40094358
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00957937 0.00422039
Space S -0.20490159 0.07663769
Space P -0.66354715 0.14995473
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 44.7%
S 6.0% 3.9%
P 0.0% 43.5% 0.0%
Initialization: 1.1%
Other: 0.7%
Total CPU: 5298.0 seconds
=====================================
gnormi= 1.00422039 gnorms= 0.07663769 gnormp= 0.14995473 gnorm= 1.23081281
ecorri= -0.00957937 ecorrs= -0.20490159 ecorrp= -0.66354715 ecorr= -0.94727195
Reference coefficients greater than 0.0500000
=============================================
2222222220/00022222\00 0.7992354
2222222/200000222222\0 0.3049280
22222222/0000022222\20 -0.2044268
22222222200/0022222\00 0.1950329
222222222/0000222220\0 -0.1713779
2222222/2/\00022222\00 0.1048520
2222222/\0/000222222\0 -0.0947478
2222222202/00022222\00 -0.0936802
22222222/0/\0022222\00 0.0865106
22222222/00000222222\0 0.0819448
222222222/000022222\00 -0.0819443
222222202/0000222222\0 0.0781735
2222222/\//\0022222\00 -0.0732244
2222222220/000222220\0 -0.0697321
22222222/0020022222\00 0.0665379
2222222/2/0\0022222\00 0.0631860
22222222//\000222220\0 0.0581538
222222220/0000222222\0 0.0577065
2222222/\/000022222\20 0.0505280
RESULTS FOR STATE 3.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00422039 -0.00957937 0.92660224
Singles 0.07663769 -0.20490157 -0.44212143
Pairs 0.14995473 -0.66354711 -1.43175276
Total 1.23081281 -0.87802806 -0.94727195
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.52291548
Nuclear energy 212.10772655
Kinetic energy 279.00748762
One electron energy -792.60709496
Two electron energy 301.02918098
Virial quotient -1.00165838
Correlation energy -0.94727195
!RSPT2 STATE 3.3 Energy -279.470187428098
Properties without orbital relaxation:
!RSPT2 STATE 3.3 Dipole moment 0.00000000 0.00000000 0.09000990
Dipole moment /Debye 0.00000000 0.00000000 0.22876737
!RSPT expec <3.3|H|3.3> -279.313571219861
Correlation energy -0.97314925
!RSPT3 STATE 3.3 Energy -279.496064730849
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
2143 2144 2145 2146 2147 2148 2149
MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
CPU TIMES * 547330.88 31205.64 30598.25 29272.28 34051.67 35214.70 33317.03 33959.01 31578.84 31295.00 30913.11
REAL TIME * 548336.86 SEC
DISK USED * 8.68 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: 3 Singlet
Number of electrons: 42
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 1358 conf 2422 CSFs
N elec internal: 559554 conf 2547462 CSFs
N-1 el internal: 374718 conf 2612772 CSFs
N-2 el internal: 123963 conf 1260711 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: 12
Number of core orbitals: 6 ( 4 0 2 0 )
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
Number of active orbitals: 10 ( 0 7 0 3 )
Number of external orbitals: 317 ( 114 59 96 48 )
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: 16
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
4 -278.50245040
2 -278.55354339
3 -278.52291548
1 -278.67224363
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.47D-04
Number of N-2 electron functions: 484
Number of N-1 electron functions: 2612772
Number of internal configurations: 1190434
Number of singly external configurations: 147128742
Number of doubly external configurations: 6092185
Total number of contracted configurations: 154411361
Total number of uncontracted configurations:17362930644
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.18D-01 FXMAX= 0.72D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 212.10772655
Core energy: -335.79986572
Zeroth-order valence energy: -15.22509628
Zeroth-order total energy: -138.91723545
First-order energy: -139.58521495
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 52.20 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 9667081 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 1.09745889 -0.02923767 -278.53168806 -0.02923767 -0.92976558 0.97D-01 0.16D+00 2395.52
2 1 4 1.25729486 -1.00764937 -279.51009977 -0.97841170 0.00191619 0.17D-03 0.32D-03 2877.54
3 1 4 1.25561190 -1.00857421 -279.51102460 -0.00092484 -0.00111311 0.86D-05 0.21D-05 3314.41
4 1 4 1.25573464 -1.00863755 -279.51108794 -0.00006334 0.00005143 0.73D-07 0.21D-06 3723.27
5 1 4 1.25573195 -1.00863747 -279.51108787 0.00000007 -0.00002193 0.92D-08 0.22D-08 4203.51
6 1 4 1.25573419 -1.00863818 -279.51108857 -0.00000070 0.00000121 0.12D-09 0.31D-09 4681.53
Energies without level shift correction:
6 1 4 1.25573419 -0.93191792 -279.43436831
Energy contributions for state 1.3:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00879512 0.00389862
Space S -0.23610504 0.09611876
Space P -0.68701776 0.15571682
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 49.3%
S 5.7% 3.6%
P 0.0% 39.4% 0.0%
Initialization: 1.3%
Other: 0.7%
Total CPU: 4681.5 seconds
=====================================
gnormi= 1.00389862 gnorms= 0.09611876 gnormp= 0.15571682 gnorm= 1.25573419
ecorri= -0.00879512 ecorrs= -0.23610504 ecorrp= -0.68701776 ecorr= -1.00863818
Reference coefficients greater than 0.0500000
=============================================
22222222/00000222222\0 -0.5520463
222222222/000022222\00 0.5520461
2222222220/00022222\00 0.3296155
2222222/200000222222\0 -0.2844610
222222220/0000222222\0 -0.1331868
22222222200/0022222\00 -0.1307813
22222222/0000022222\20 0.1179904
22222222000/00222222\0 -0.1008852
2222222/22000022222\00 0.1004742
22222222/2000022222\00 -0.0991342
222222220/000022222\20 -0.0978806
22222222/20000222220\0 0.0978804
222222222/0000222220\0 0.0839386
2222222/20000022222\20 0.0797730
2222222/\00/00222222\0 0.0779066
2222222/2/0\0022222\00 -0.0749058
222222222000/022222\00 -0.0697707
22222222/\0/0022222\00 -0.0634932
222222202/0000222222\0 -0.0610479
2222222/2/\00022222\00 0.0517048
RESULTS FOR STATE 4.3
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00389862 -0.00879511 0.98959900
Singles 0.09611876 -0.23610488 -0.51108467
Pairs 0.15571682 -0.68701715 -1.48715251
Total 1.25573419 -0.93191715 -1.00863818
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -278.50245040
Nuclear energy 212.10772655
Kinetic energy 279.41156363
One electron energy -796.01598170
Two electron energy 304.39716657
Virial quotient -1.00035619
Correlation energy -1.00863818
!RSPT2 STATE 4.3 Energy -279.511088572325
Properties without orbital relaxation:
!RSPT2 STATE 4.3 Dipole moment 0.00000000 0.00000000 -0.17309886
Dipole moment /Debye 0.00000000 0.00000000 -0.43994459
!RSPT expec <4.3|H|4.3> -279.318251984418
Correlation energy -1.02442960
!RSPT3 STATE 4.3 Energy -279.526879998842
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
2143 2144 2145 2146 2147 2148 2149
MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
CPU TIMES * 577603.23 30272.36 31205.64 30598.25 29272.28 34051.67 35214.70 33317.03 33959.01 31578.84 31295.00
REAL TIME * 578654.49 SEC
DISK USED * 8.68 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -279.526879998842
RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
-279.52688000 -279.49606473 -279.53225349 -279.64473850 -279.52684919 -279.49606823 -279.53223096 -279.58109121
**********************************************************************************************************************************
Molpro calculation terminated
Reference in New Issue Copy Permalink