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CASPT3/Data/archive/pyrazine_cas8pt3_avtz_S0min_sa2_B3u.out

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data Martial
2022-03-16 12:56:46 +01:00
Working directory : /state/partition2/1195987/molpro.A7GRK0EJDT/
Global scratch directory : /state/partition2/1195987/molpro.A7GRK0EJDT/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition2/1195987/molpro.A7GRK0EJDT/
id : irsamc
Nodes nprocs
compute-14-3.local 1
GA implementation: MPI file
GA implementation (serial work in mppx): MPI file
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=df
Variables initialized (1009), CPU time= 0.00 sec
***,pyrazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag,1B3u calculation
memory,2000,m
file,2,pyrazine_sa2cas8_avtz_b3u.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
10
CC3/aug-cc-pVTZ S0 optimised geometry
N -0.00000000 0.00000000 -2.66620111
N 0.00000000 0.00000000 2.66620111
C -0.00000000 2.13188686 -1.31510863
C -0.00000000 -2.13188686 -1.31510863
C 0.00000000 2.13188686 1.31510863
C 0.00000000 -2.13188686 1.31510863
H -0.00000000 3.88751412 -2.35234226
H -0.00000000 -3.88751412 -2.35234226
H 0.00000000 3.88751412 2.35234226
H -0.00000000 -3.88751412 2.35234226}
BASIS=AVTZ
INT
{MULTI
occ,6,2,4,1,5,2,3,1
closed,5,0,4,0,4,0,3,0
wf,42,1,0
wf,42,2,0
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,42,1,0}
{RS3,shift=0.3
wf,42,2,0}
{RS3,shift=0.3,ipea=0.25
wf,42,1,0}
{RS3,shift=0.3,ipea=0.25
wf,42,2,0}
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 * pyrazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag,1B3u calculation
64 bit serial version DATE: 21-Jan-22 TIME: 18:26:04
**********************************************************************************************************************************
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 pyrazine_sa2cas8_avtz_b3u.wfu assigned. Implementation=df Size= 19.77 MB
PROGRAM * RESTART
Reading variables from file 2
_AVOGAD = 0.60221367D+24 1/MOL
_BOLTZ = 0.00000000
_EV = 0.03674932
_ENULL = 0.00000000
_KJOULE = 0.00038088
_KJOULE/MOL = 0.00038088
_CM = 0.00000456
_CM-1 = 0.00000456
_DEB2SI = 0.00000000
_AMU2AU = 1822.88839000
_KCAL = 0.00159360
_KCAL/MOL = 0.00159360
_KELVIN = 0.00000317
_JOULE = 0.00000000
_HERTZ = 0.00000000
_HZ = 0.00000000
_PLANCK = 0.00000000
_TOA = 0.52917721
_TOANG = 0.52917721
_TOCM = 0.21947463D+06 CM-1
_TODEBYE = 2.54158000
_TOE = 0.00000000
_TOEV = 27.21138505
_TOHERTZ = 0.65796839D+16 HZ
_TOHZ = 0.65796839D+16 HZ
_TOK = 0.31577504D+06 K
_TOKCAL = 627.50960000
_TOKELVIN = 0.31577504D+06 K
_TOKJ = 2625.50000000
_TOKJOULE = 2625.50000000
_TOKG = 0.00000000
_ANG = 1.88972612
_ANGSTROM = 1.88972612
_FNUC = 0.00000000
_BASIS = AVTZ
_ZUNIT = BOHR
_NELEC = 42.00000000
_PROGRAM = MULTI
_DMX(2) = 0.00000000
_DMY(2) = 0.00000000
_DMZ(2) = 0.00000000
_DMX_SCF = 0.00000000
_DMY_SCF = 0.00000000
_DMZ_SCF = 0.00000000
_HOMO = 1.40000000
_EHOMO = -0.35778326
_LUMO = 2.20000000
_ELUMO = 0.09274428
_ENERGY(1:2) = -262.85107378 -262.67611111
_ENERGY_METHOD = MULTI
_ENERGY_BASIS = aug-cc-pVTZ
_ENUC = 209.08204438
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2141.20000000
_STATUS = 1.00000000
_VERSION = 0.20190010D+07
_DATE = 13-Nov-19
_LASTORB = MCSCF
_MACHINE = 64 bit serial version
_OUTPUT = /home/boggio/PYRAZINE/molpro.xml
_PGROUP = D2h
_TIME = 14:26:26
_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
_DMX_CC(1:2) = -0.00000000 -0.00000000
_DMY_CC(1:2) = -0.00000000 -0.00000000
_DMZ_CC(1:2) = -0.00000000 -0.00000000
_DMX_NUC(1:2) = 0.00000000 0.00000000
_DMY_NUC(1:2) = 0.00000000 0.00000000
_DMZ_NUC(1:2) = 0.00000000 0.00000000
_TRDMX = 0.33206486
_TRDMY = -0.00000000
_TRDMZ = -0.00000000
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 9 19.77 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.13 0.02
REAL TIME * 0.18 SEC
DISK USED * 31.26 MB
**********************************************************************************************************************************
SETTING GEOMTYP = XYZ
ZUNIT=BOHR
SETTING BASIS = AVTZ
Using spherical harmonics
Library entry N S aug-cc-pVTZ selected for orbital group 1
Library entry N P aug-cc-pVTZ selected for orbital group 1
Library entry N D aug-cc-pVTZ selected for orbital group 1
Library entry N F aug-cc-pVTZ selected for orbital group 1
Library entry C S aug-cc-pVTZ selected for orbital group 2
Library entry C P aug-cc-pVTZ selected for orbital group 2
Library entry C D aug-cc-pVTZ selected for orbital group 2
Library entry C 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 D2h
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 N 7.00 0.000000000 0.000000000 -2.666201110
2 N 7.00 0.000000000 0.000000000 2.666201110
3 C 6.00 0.000000000 2.131886860 -1.315108630
4 C 6.00 0.000000000 -2.131886860 -1.315108630
5 C 6.00 0.000000000 2.131886860 1.315108630
6 C 6.00 0.000000000 -2.131886860 1.315108630
7 H 1.00 0.000000000 3.887514120 -2.352342260
8 H 1.00 0.000000000 -3.887514120 -2.352342260
9 H 1.00 0.000000000 3.887514120 2.352342260
10 H 1.00 0.000000000 -3.887514120 2.352342260
Bond lengths in Bohr (Angstrom)
1-3 2.523963643 1-4 2.523963643 2-5 2.523963643 2-6 2.523963643 3-5 2.630217260
( 1.335624041) ( 1.335624041) ( 1.335624041) ( 1.335624041) ( 1.391851034)
3- 7 2.039137239 4- 6 2.630217260 4- 8 2.039137239 5- 9 2.039137239 6-10 2.039137239
( 1.079064957) ( 1.391851034) ( 1.079064957) ( 1.079064957) ( 1.079064957)
Bond angles
1-3-5 122.36465515 1-3-7 117.06053219 1-4-6 122.36465515 1-4-8 117.06053219
2- 5- 3 122.36465515 2- 5- 9 117.06053219 2- 6- 4 122.36465515 2- 6-10 117.06053219
3- 1- 4 115.27068970 3- 5- 9 120.57481266 4- 6-10 120.57481266 5- 2- 6 115.27068970
5-3-7 120.57481266 6-4-8 120.57481266
NUCLEAR CHARGE: 42
NUMBER OF PRIMITIVE AOS: 510
NUMBER OF SYMMETRY AOS: 448
NUMBER OF CONTRACTIONS: 368 ( 65Ag + 34B3u + 57B2u + 28B1g + 65B1u + 34B2g + 57B3g + 28Au )
NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au )
NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 0B3u + 1B2u + 0B1g + 2B1u + 0B2g + 1B3g + 0Au )
NUMBER OF VALENCE ORBITALS: 28 ( 6Ag + 2B3u + 5B2u + 1B1g + 6B1u + 2B2g + 5B3g + 1Au )
NUCLEAR REPULSION ENERGY 209.08204438
Eigenvalues of metric
1 0.528E-04 0.121E-03 0.410E-03 0.572E-03 0.901E-03 0.108E-02 0.147E-02 0.228E-02
2 0.245E-02 0.598E-02 0.144E-01 0.155E-01 0.213E-01 0.355E-01 0.490E-01 0.661E-01
3 0.150E-04 0.595E-04 0.636E-04 0.379E-03 0.601E-03 0.881E-03 0.101E-02 0.114E-02
4 0.267E-02 0.464E-02 0.790E-02 0.106E-01 0.472E-01 0.479E-01 0.808E-01 0.962E-01
5 0.412E-05 0.988E-05 0.162E-04 0.723E-04 0.175E-03 0.214E-03 0.397E-03 0.705E-03
6 0.428E-03 0.152E-02 0.297E-02 0.489E-02 0.616E-02 0.958E-02 0.159E-01 0.252E-01
7 0.617E-05 0.716E-05 0.924E-05 0.194E-04 0.123E-03 0.147E-03 0.269E-03 0.386E-03
8 0.412E-03 0.175E-02 0.289E-02 0.398E-02 0.827E-02 0.125E-01 0.141E-01 0.206E-01
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
2132.017 MB (compressed) written to integral file ( 64.7%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 294533122. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 10 SEGMENT LENGTH: 31999737 RECORD LENGTH: 524288
Memory used in sort: 32.56 MW
SORT1 READ 411987168. AND WROTE 294317339. INTEGRALS IN 847 RECORDS. CPU TIME: 13.09 SEC, REAL TIME: 16.08 SEC
SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.41 SEC, REAL TIME: 5.97 SEC
FILE SIZES: FILE 1: 2165.3 MBYTE, FILE 4: 3552.6 MBYTE, TOTAL: 5717.9 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 1556.10 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
2 9 19.77 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 44.72 44.58 0.02
REAL TIME * 165.50 SEC
DISK USED * 5.34 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: 16 ( 5 0 4 0 4 0 3 0 )
Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 )
Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 )
State symmetry 1
Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 176 (396 determinants, 3136 intermediate states)
State symmetry 2
Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=2
Number of states: 1
Number of CSFs: 144 (392 determinants, 3136 intermediate states)
Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
Wavefunction dump at record 2141.2
Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
Weight factors for state symmetry 1: 0.50000
Weight factors for state symmetry 2: 0.50000
Number of orbital rotations: 1219 ( 9 closed/active, 909 closed/virtual, 0 active/active, 301 active/virtual )
Total number of variables: 2007
Second-order MCSCF: L-BFGS accelerated
ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 4 4 0 -262.76359245 -262.76359245 -0.00000000 0.00000000 0.00000000 0.00000000 0.20E-08 3.83
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.24E-09)
Final energy: -262.76359245
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 1 1 s 0.99874
2.1 2.00000 0.00000 3 1 s 1.00057
3.1 2.00000 0.00000 1 2 s 0.65333 3 2 s 0.60803
4.1 2.00000 0.00000 1 2 s -0.50592 3 2 s 0.58951 3 1 py 0.34953 3 1 pz 0.47681
7 1 s 0.33182
5.1 2.00000 0.00000 3 1 py -0.45150 3 1 pz 0.57180 7 1 s -0.64153 7 3 s 0.29113
6.1 1.00000 0.00000 1 2 s -0.29155 1 1 pz 0.77829 3 1 pz -0.54905 7 1 s 0.31262
1.2 1.00000 0.00000 1 1 px 0.49770 3 1 px 0.63899
2.2 1.00000 0.00000 1 1 px 0.83710 3 1 px -0.56800
1.3 2.00000 0.00000 3 1 s 1.00103
2.3 2.00000 0.00000 1 1 py 0.28359 3 2 s 0.90837 7 1 s 0.32995
3.3 2.00000 0.00000 1 1 py -0.60297 3 1 py 0.43624 3 1 pz 0.69040
4.3 2.00000 0.00000 3 4 s 0.30995 3 1 py 0.58962 3 1 pz -0.56392 7 1 s 0.72748
7 3 s -0.41790
1.4 1.00000 0.00000 3 1 px 0.87688
1.5 2.00000 0.00000 1 1 s 0.99931
2.5 2.00000 0.00000 3 1 s 1.00062
3.5 2.00000 0.00000 1 2 s 0.78021 3 2 s 0.46052 7 3 s -0.28875
4.5 2.00000 0.00000 3 2 s 0.44713 3 4 s 0.32552 3 1 py 0.52991 7 1 s 0.81728
7 3 s -0.33223
5.5 1.00000 0.00000 1 2 s -0.37917 1 5 s -0.58403 1 1 pz 0.80914 3 2 s 0.33949
3 5 s 0.68760
1.6 1.00000 0.00000 1 1 px 0.74829 3 1 px 0.44282
2.6 1.00000 0.00000 1 1 px -0.77867 3 1 px 1.08521
1.7 2.00000 0.00000 3 1 s 1.00036
2.7 2.00000 0.00000 1 1 py 0.49964 1 3 py -0.29742 3 2 s 0.71857 3 5 s 0.28026
3 1 pz -0.35860 7 1 s 0.42727 7 3 s -0.55258
3.7 2.00000 0.00000 1 1 py -0.50852 3 5 s 0.28896 3 1 py 0.69307 7 1 s 0.75065
7 3 s -0.26888
1.8 1.00000 0.00000 3 1 px 1.17811
CI Coefficients of symmetry 1
=============================
2 20 2 2 20 0 0.93464975
2 22 2 2 00 0 -0.16211913
2 20 0 2 20 2 -0.14579408
2 2a b 2 a0 b 0.09480737
2 2b a 2 b0 a 0.09480737
2 2b a 2 a0 b -0.07956870
2 2a b 2 b0 a -0.07956870
2 ab 2 2 ba 0 -0.07032007
2 ba 2 2 ab 0 -0.07032007
2 b0 a 2 2b a 0.06134017
2 a0 b 2 2a b 0.06134017
2 aa 2 2 bb 0 0.05212181
2 bb 2 2 aa 0 0.05212181
Energy: -262.85107378
CI Coefficients of symmetry 2
=============================
b 2a 2 2 20 0 -0.63542983
a 2b 2 2 20 0 0.63542983
2 22 2 a b0 0 -0.20044750
2 22 2 b a0 0 0.20044750
2 20 2 b 2a 0 0.08788389
2 20 2 a 2b 0 -0.08788389
b 2a 0 2 20 2 0.08375212
a 2b 0 2 20 2 -0.08375212
2 2b a a 20 b 0.06235817
2 2a b b 20 a 0.06235817
a 20 b 2 2b a 0.05509084
b 20 a 2 2a b 0.05509084
2 2a b a 20 b -0.05091705
2 2b a b 20 a -0.05091705
a 22 b 2 a0 b -0.05045995
b 22 a 2 b0 a -0.05045995
Energy: -262.67611111
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -262.851073784228
Nuclear energy 209.08204438
Kinetic energy 262.58797239
One electron energy -769.27797113
Two electron energy 297.34485297
Virial ratio 2.00100196
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
Results for state 1.2
=====================
!MCSCF STATE 1.2 Energy -262.676111110707
Nuclear energy 209.08204438
Kinetic energy 262.64253183
One electron energy -769.27343828
Two electron energy 297.51528279
Virial ratio 2.00012785
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
State-averaged charge density matrix saved on record 2141.2 (density set 1)
No non-zero expectation values
Transition values: (only non-zero values with the ground state are shown)
!MCSCF trans <1.1|DMX|1.2> 0.332064861620 au = 0.843969410996 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -15.58447 1 1 s 0.99874
2.1 2.00000 -11.27276 3 1 s 1.00057
3.1 2.00000 -1.30200 1 2 s 0.65333 3 2 s 0.60803
4.1 2.00000 -0.89490 1 2 s -0.50592 3 2 s 0.58951 3 1 py 0.34953 3 1 pz 0.47681
7 1 s 0.33182
5.1 2.00000 -0.71424 3 1 py -0.45150 3 1 pz 0.57180 7 1 s -0.64153 7 3 s 0.29113
6.1 1.56210 -0.34952 1 2 s -0.29155 1 1 pz 0.77829 3 1 pz -0.54905 7 1 s 0.31262
1.2 1.95840 -0.56903 1 1 px 0.52547 3 1 px 0.61960
2.2 0.59663 0.00745 1 1 px 0.81995 3 1 px -0.58910
1.3 2.00000 -11.27279 3 1 s 1.00103
2.3 2.00000 -1.04673 1 1 py 0.28359 3 2 s 0.90837 7 1 s 0.32995
3.3 2.00000 -0.69596 1 1 py -0.60297 3 1 py 0.43624 3 1 pz 0.69040
4.3 2.00000 -0.60295 3 4 s 0.30995 3 1 py 0.58962 3 1 pz -0.56392 7 1 s 0.72748
7 3 s -0.41790
1.4 1.90545 -0.35325 3 1 px 0.87688
1.5 2.00000 -15.58448 1 1 s 0.99931
2.5 2.00000 -11.27156 3 1 s 1.00062
3.5 2.00000 -1.21480 1 2 s 0.78021 3 2 s 0.46052 7 3 s -0.28875
4.5 2.00000 -0.67247 3 2 s 0.44713 3 4 s 0.32552 3 1 py 0.52991 7 1 s 0.81728
7 3 s -0.33223
5.5 1.93541 -0.46564 1 2 s -0.37917 1 5 s -0.58403 1 1 pz 0.80914 3 2 s 0.33949
3 5 s 0.68760
1.6 1.88599 -0.43407 1 1 px 0.74637 3 1 px 0.44548
2.6 0.05848 0.36555 1 1 px -0.78050 3 1 px 1.08412
1.7 2.00000 -11.27156 3 1 s 1.00036
2.7 2.00000 -0.88462 1 1 py 0.49964 1 3 py -0.29742 3 2 s 0.71857 3 5 s 0.28026
3 1 pz -0.35860 7 1 s 0.42727 7 3 s -0.55258
3.7 2.00000 -0.54646 1 1 py -0.50852 3 5 s 0.28896 3 1 py 0.69307 7 1 s 0.75065
7 3 s -0.26888
1.8 0.09754 0.15456 3 1 px 1.17811
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
=============================
2 20 2 2 20 0 0.93398174
2 22 2 2 00 0 -0.16211913
2 20 0 2 20 2 -0.14611128
2 2a b 2 a0 b 0.09446941
2 2b a 2 b0 a 0.09446941
2 2a b 2 b0 a -0.07958621
2 2b a 2 a0 b -0.07958621
2 ba 2 2 ab 0 -0.06882770
2 ab 2 2 ba 0 -0.06882770
2 a0 b 2 2a b 0.06143978
2 b0 a 2 2b a 0.06143978
2 aa 2 2 bb 0 0.05212181
2 bb 2 2 aa 0 0.05212181
Energy: -262.85107378
CI Coefficients of symmetry 2
=============================
a 2b 2 2 20 0 0.63416585
b 2a 2 2 20 0 -0.63416585
2 22 2 b a0 0 0.20037593
2 22 2 a b0 0 -0.20037593
2 20 2 b 2a 0 0.08917471
2 20 2 a 2b 0 -0.08917471
b 2a 0 2 20 2 0.08376920
a 2b 0 2 20 2 -0.08376920
2 2b a a 20 b 0.06272142
2 2a b b 20 a 0.06272142
a 20 b 2 2b a 0.05608265
b 20 a 2 2a b 0.05608265
2 2a b a 20 b -0.05094353
2 2b a b 20 a -0.05094353
b 22 a 2 b0 a -0.05043910
a 22 b 2 a0 b -0.05043910
Energy: -262.67611111
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1616.38 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 51.82 7.10 44.58 0.02
REAL TIME * 173.30 SEC
DISK USED * 5.34 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 1 Singlet
Number of electrons: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 128 conf 176 CSFs
N elec internal: 20454 conf 46746 CSFs
N-1 el internal: 30196 conf 117332 CSFs
N-2 el internal: 14571 conf 82886 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 )
Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 )
Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 2.02 sec, npass= 1 Memory used: 3.17 MW
Number of p-space configurations: 3
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -262.85107378
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.18D-02
Number of N-2 electron functions: 324
Number of N-1 electron functions: 117332
Number of internal configurations: 6126
Number of singly external configurations: 4625344
Number of doubly external configurations: 2426130
Total number of contracted configurations: 7057600
Total number of uncontracted configurations: 639155236
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.46D-01 FXMAX= 0.58D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 209.08204438
Core energy: -321.97367239
Zeroth-order valence energy: -21.58154442
Zeroth-order total energy: -134.47317243
First-order energy: -128.37790135
Diagonal Coupling coefficients finished. Storage: 7417671 words, CPU-Time: 0.22 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 679159 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 1.06617902 -0.01985371 -262.87092749 -0.01985371 -0.87306324 0.66D-01 0.17D+00 4.31
2 1 1 1.23536379 -0.94500998 -263.79608377 -0.92515628 0.00098325 0.87D-04 0.15D-03 7.53
3 1 1 1.23513518 -0.94558094 -263.79665472 -0.00057095 -0.00051691 0.12D-05 0.19D-06 10.76
4 1 1 1.23518872 -0.94560003 -263.79667381 -0.00001909 0.00000484 0.41D-08 0.47D-08 13.96
5 1 1 1.23518844 -0.94559997 -263.79667375 0.00000006 -0.00000252 0.71D-10 0.14D-10 17.17
Energies without level shift correction:
5 1 1 1.23518844 -0.87504343 -263.72611722
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00418882 0.00188127
Space S -0.16466741 0.06542040
Space P -0.70618721 0.16788678
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 5.2%
S 14.6% 9.7%
P 0.3% 48.1% 1.2%
Initialization: 17.7%
Other: 3.1%
Total CPU: 17.2 seconds
=====================================
gnormi= 1.00188127 gnorms= 0.06542040 gnormp= 0.16788678 gnorm= 1.23518844
ecorri= -0.00418882 ecorrs= -0.16466741 ecorrp= -0.70618721 ecorr= -0.94559997
Reference coefficients greater than 0.0500000
=============================================
222220222222220220 0.9339817
22222/222\222/022\ 0.1740557
222222222222200220 -0.1621189
222220222022220222 -0.1461117
2222/0222\2222/22\ 0.1033766
2222//2222222\\220 0.0902778
2222/\2222222/\220 0.0855336
2222202222222/\220 0.0525093
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 0.00188127 -0.00418880 0.93654687
Singles 0.06542040 -0.16466743 -0.35588978
Pairs 0.16788678 -0.70618722 -1.52625706
Total 1.23518844 -0.87504346 -0.94559997
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -262.85107378
Nuclear energy 209.08204438
Kinetic energy 263.15124831
One electron energy -768.86012895
Two electron energy 295.98141082
Virial quotient -1.00245268
Correlation energy -0.94559997
!RSPT2 STATE 1.1 Energy -263.796673751627
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <1.1|H|1.1> -263.630695412581
Correlation energy -0.96297984
!RSPT3 STATE 1.1 Energy -263.814053620919
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1616.38 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 224.25 172.43 7.10 44.58 0.02
REAL TIME * 348.20 SEC
DISK USED * 5.34 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 2 Singlet
Number of electrons: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 96 conf 144 CSFs
N elec internal: 20399 conf 46691 CSFs
N-1 el internal: 27316 conf 115302 CSFs
N-2 el internal: 11528 conf 82693 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 )
Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 )
Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 6
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -262.67611111
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.11D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 115302
Number of internal configurations: 5694
Number of singly external configurations: 4517556
Number of doubly external configurations: 2426130
Total number of contracted configurations: 6949380
Total number of uncontracted configurations: 638358667
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.39D-01 FXMAX= 0.58D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 209.08204438
Core energy: -321.97367239
Zeroth-order valence energy: -20.88236787
Zeroth-order total energy: -133.77399589
First-order energy: -128.90211522
Diagonal Coupling coefficients finished. Storage: 7052845 words, CPU-Time: 0.20 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 660951 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 1.08635011 -0.02590503 -262.70201615 -0.02590503 -0.90206603 0.86D-01 0.17D+00 1.67
2 1 1 1.26199436 -0.98556066 -263.66167177 -0.95965563 0.00095209 0.15D-03 0.16D-03 4.79
3 1 1 1.26158651 -0.98620279 -263.66231390 -0.00064213 -0.00056821 0.19D-05 0.27D-06 7.91
4 1 1 1.26165571 -0.98622740 -263.66233851 -0.00002460 0.00000663 0.92D-08 0.79D-08 11.04
5 1 1 1.26165649 -0.98622766 -263.66233877 -0.00000027 -0.00000324 0.26D-09 0.33D-10 14.17
6 1 1 1.26165682 -0.98622776 -263.66233887 -0.00000009 0.00000005 0.31D-11 0.12D-11 17.27
Energies without level shift correction:
6 1 1 1.26165682 -0.90773071 -263.58384182
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00835425 0.00601730
Space S -0.19346122 0.08573440
Space P -0.70591524 0.16990512
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 5.0%
S 16.8% 12.2%
P 0.3% 58.0% 1.6%
Initialization: 2.5%
Other: 3.5%
Total CPU: 17.3 seconds
=====================================
gnormi= 1.00601730 gnorms= 0.08573440 gnormp= 0.16990512 gnorm= 1.26165682
ecorri= -0.00835425 ecorrs= -0.19346122 ecorrp= -0.70591524 ecorr= -0.98622776
Reference coefficients greater than 0.0500000
=============================================
222/2\222222220220 0.8968459
222222222222/\0220 -0.2833744
222220222222/2\220 -0.1261121
222/2\222022220222 -0.1184675
22222/222\22/2022\ -0.1136649
222/20222\2222/22\ -0.0975710
222/22222\222/022\ -0.0893345
222//\222\2222/22\ -0.0834984
222/\2222222220220 0.0635787
222/\22222222/\220 -0.0626366
2222//222222\2\220 -0.0599239
222/\0222222220222 -0.0586687
222/\/222\2222/22\ -0.0554876
RESULTS FOR STATE 1.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00601730 -0.00835425 0.96807433
Singles 0.08573440 -0.19346120 -0.42038198
Pairs 0.16990512 -0.70591522 -1.53392011
Total 1.26165682 -0.90773068 -0.98622776
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -262.67611111
Nuclear energy 209.08204438
Kinetic energy 263.20607503
One electron energy -768.73730368
Two electron energy 295.99292044
Virial quotient -1.00173349
Correlation energy -0.98622776
!RSPT2 STATE 1.2 Energy -263.662338866594
Properties without orbital relaxation:
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <1.2|H|1.2> -263.452942002226
Correlation energy -0.98009397
!RSPT3 STATE 1.2 Energy -263.656205081891
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1616.38 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 394.50 170.25 172.43 7.10 44.58 0.02
REAL TIME * 520.83 SEC
DISK USED * 5.34 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 1 Singlet
Number of electrons: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 128 conf 176 CSFs
N elec internal: 20454 conf 46746 CSFs
N-1 el internal: 30196 conf 117332 CSFs
N-2 el internal: 14571 conf 82886 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 )
Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 )
Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 )
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: 3
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -262.85107378
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.18D-02
Number of N-2 electron functions: 324
Number of N-1 electron functions: 117332
Number of internal configurations: 6126
Number of singly external configurations: 4625344
Number of doubly external configurations: 2426130
Total number of contracted configurations: 7057600
Total number of uncontracted configurations: 639155236
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.46D-01 FXMAX= 0.58D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 209.08204438
Core energy: -321.97367239
Zeroth-order valence energy: -14.20546318
Zeroth-order total energy: -127.09709119
First-order energy: -135.75398259
Diagonal Coupling coefficients finished. Storage: 7417671 words, CPU-Time: 0.22 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 679159 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 1.06228236 -0.01868471 -262.86975849 -0.01868471 -0.86768273 0.62D-01 0.17D+00 1.73
2 1 1 1.23055252 -0.93825262 -263.78932641 -0.91956792 0.00091423 0.72D-04 0.14D-03 4.93
3 1 1 1.23032266 -0.93878025 -263.78985404 -0.00052763 -0.00048079 0.10D-05 0.17D-06 8.13
4 1 1 1.23037308 -0.93879804 -263.78987182 -0.00001778 0.00000390 0.28D-08 0.38D-08 11.32
5 1 1 1.23037276 -0.93879796 -263.78987174 0.00000008 -0.00000220 0.46D-10 0.11D-10 14.50
Energies without level shift correction:
5 1 1 1.23037276 -0.86968613 -263.72075992
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00408160 0.00177375
Space S -0.16077773 0.06163586
Space P -0.70482680 0.16696315
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 6.1%
S 17.1% 11.4%
P 0.4% 56.7% 1.4%
Initialization: 3.2%
Other: 3.6%
Total CPU: 14.5 seconds
=====================================
gnormi= 1.00177375 gnorms= 0.06163586 gnormp= 0.16696315 gnorm= 1.23037276
ecorri= -0.00408160 ecorrs= -0.16077773 ecorrp= -0.70482680 ecorr= -0.93879796
Reference coefficients greater than 0.0500000
=============================================
222220222222220220 0.9339817
22222/222\222/022\ 0.1740557
222222222222200220 -0.1621189
222220222022220222 -0.1461117
2222/0222\2222/22\ 0.1033766
2222//2222222\\220 0.0902778
2222/\2222222/\220 0.0855336
2222202222222/\220 0.0525093
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 0.00177375 -0.00408159 0.92998607
Singles 0.06163586 -0.16077775 -0.34710871
Pairs 0.16696315 -0.70482681 -1.52167532
Total 1.23037276 -0.86968614 -0.93879796
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -262.85107378
Nuclear energy 209.08204438
Kinetic energy 263.14951339
One electron energy -768.86226180
Two electron energy 295.99034568
Virial quotient -1.00243344
Correlation energy -0.93879796
!RSPT2 STATE 1.1 Energy -263.789871742716
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <1.1|H|1.1> -263.633694821516
Correlation energy -0.96291578
!RSPT3 STATE 1.1 Energy -263.813989566345
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1616.38 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 563.27 168.77 170.25 172.43 7.10 44.58 0.02
REAL TIME * 697.92 SEC
DISK USED * 5.34 GB
**********************************************************************************************************************************
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
IPEA shift= 0.25
Level shift= 0.30
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
Number of optimized states: 1 Roots: 1
Number of reference states: 1 Roots: 1
Reference symmetry: 2 Singlet
Number of electrons: 42
Maximum number of shells: 6
Maximum number of spin couplings: 42
Reference space: 96 conf 144 CSFs
N elec internal: 20399 conf 46691 CSFs
N-1 el internal: 27316 conf 115302 CSFs
N-2 el internal: 11528 conf 82693 CSFs
Number of electrons in valence space: 30
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 10
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 )
Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 )
Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 )
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 6
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -262.67611111
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.11D-01
Number of N-2 electron functions: 324
Number of N-1 electron functions: 115302
Number of internal configurations: 5694
Number of singly external configurations: 4517556
Number of doubly external configurations: 2426130
Total number of contracted configurations: 6949380
Total number of uncontracted configurations: 638358667
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.39D-01 FXMAX= 0.58D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 209.08204438
Core energy: -321.97367239
Zeroth-order valence energy: -13.75870493
Zeroth-order total energy: -126.65033294
First-order energy: -136.02577817
Diagonal Coupling coefficients finished. Storage: 7052845 words, CPU-Time: 0.17 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 660951 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 1.07351477 -0.02205443 -262.69816554 -0.02205443 -0.88556544 0.74D-01 0.17D+00 1.53
2 1 1 1.24438426 -0.96293350 -263.63904461 -0.94087906 0.00088454 0.11D-03 0.14D-03 4.57
3 1 1 1.24387196 -0.96343020 -263.63954132 -0.00049671 -0.00048967 0.12D-05 0.19D-06 7.66
4 1 1 1.24393216 -0.96345119 -263.63956230 -0.00002099 0.00000544 0.33D-08 0.47D-08 10.72
5 1 1 1.24393207 -0.96345118 -263.63956229 0.00000001 -0.00000243 0.65D-10 0.12D-10 13.76
Energies without level shift correction:
5 1 1 1.24393207 -0.89027156 -263.56638267
Energy contributions for state 1.2:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00723676 0.00422347
Space S -0.18204767 0.07295894
Space P -0.70098713 0.16674966
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 5.6%
S 16.9% 11.8%
P 0.4% 57.5% 1.5%
Initialization: 3.0%
Other: 3.3%
Total CPU: 13.8 seconds
=====================================
gnormi= 1.00422347 gnorms= 0.07295894 gnormp= 0.16674966 gnorm= 1.24393207
ecorri= -0.00723676 ecorrs= -0.18204767 ecorrp= -0.70098713 ecorr= -0.96345118
Reference coefficients greater than 0.0500000
=============================================
222/2\222222220220 0.8968459
222222222222/\0220 -0.2833744
222220222222/2\220 -0.1261121
222/2\222022220222 -0.1184675
22222/222\22/2022\ -0.1136649
222/20222\2222/22\ -0.0975710
222/22222\222/022\ -0.0893345
222//\222\2222/22\ -0.0834984
222/\2222222220220 0.0635787
222/\22222222/\220 -0.0626366
2222//222222\2\220 -0.0599239
222/\0222222220222 -0.0586687
222/\/222\2222/22\ -0.0554876
RESULTS FOR STATE 1.2
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00422347 -0.00723674 0.94778800
Singles 0.07295894 -0.18204769 -0.39402372
Pairs 0.16674966 -0.70098715 -1.51721547
Total 1.24393207 -0.89027159 -0.96345118
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -262.67611111
Nuclear energy 209.08204438
Kinetic energy 263.20570255
One electron energy -768.77799851
Two electron energy 296.05639184
Virial quotient -1.00164837
Correlation energy -0.96345118
!RSPT2 STATE 1.2 Energy -263.639562294416
Properties without orbital relaxation:
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
!RSPT expec <1.2|H|1.2> -263.463462403175
Correlation energy -0.97941175
!RSPT3 STATE 1.2 Energy -263.655522860674
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 1616.38 500 700 610 900 950 970 1001 129 960 1100
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 722.46 159.19 168.77 170.25 172.43 7.10 44.58 0.02
REAL TIME * 862.04 SEC
DISK USED * 5.34 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -263.655522860674
RS3 RS3 RS3 RS3 MULTI
-263.65552286 -263.81398957 -263.65620508 -263.81405362 -262.67611111
**********************************************************************************************************************************
Molpro calculation terminated
Reference in New Issue Copy Permalink