1267 lines
53 KiB
Plaintext
1267 lines
53 KiB
Plaintext
|
|
||
|
|
Working directory : /state/partition1/1195107/molpro.uhLyPf1zg2/
|
||
|
|
Global scratch directory : /state/partition1/1195107/molpro.uhLyPf1zg2/
|
||
|
|
Wavefunction directory : /home/boggio/wfu/
|
||
|
|
Main file repository : /state/partition1/1195107/molpro.uhLyPf1zg2/
|
||
|
|
|
||
|
|
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
|
||
|
|
***,pyrrole, CASPT3(6,6)/aug-cc-pVTZ 1A1,1A2 calculation
|
||
|
|
memory,2000,m
|
||
|
|
file,2,pyrr_sa2cas6_avtz_a2.wfu
|
||
|
|
GEOMTYP=xyz
|
||
|
|
BOHR
|
||
|
|
GEOMETRY={
|
||
|
|
10
|
||
|
|
CC3/aug-cc-pVTZ S0 optimised geometry
|
||
|
|
C 0.00000000 2.11924634 0.62676569
|
||
|
|
C 0.00000000 -2.11924634 0.62676569
|
||
|
|
C 0.00000000 1.34568862 -1.85506908
|
||
|
|
C 0.00000000 -1.34568862 -1.85506908
|
||
|
|
N 0.00000000 0.00000000 2.10934391
|
||
|
|
H 0.00000000 0.00000000 4.00257355
|
||
|
|
H 0.00000000 3.97648410 1.44830201
|
||
|
|
H 0.00000000 -3.97648410 1.44830201
|
||
|
|
H 0.00000000 2.56726559 -3.47837232
|
||
|
|
H 0.00000000 -2.56726559 -3.47837232}
|
||
|
|
|
||
|
|
BASIS=AVTZ
|
||
|
|
|
||
|
|
INT
|
||
|
|
|
||
|
|
{MULTI
|
||
|
|
occ,10,3,6,2
|
||
|
|
closed,9,0,6,0
|
||
|
|
wf,36,1,0
|
||
|
|
wf,36,4,0
|
||
|
|
canonical
|
||
|
|
print,orbitals,civector}
|
||
|
|
|
||
|
|
{RS3,shift=0.3
|
||
|
|
wf,36,1,0}
|
||
|
|
|
||
|
|
{RS3,shift=0.3
|
||
|
|
wf,36,4,0}
|
||
|
|
|
||
|
|
{RS3,shift=0.3,ipea=0.25
|
||
|
|
wf,36,1,0}
|
||
|
|
|
||
|
|
{RS3,shift=0.3,ipea=0.25
|
||
|
|
wf,36,4,0}
|
||
|
|
Commands initialized (810), CPU time= 0.01 sec, 661 directives.
|
||
|
|
Default parameters read. Elapsed time= 0.08 sec
|
||
|
|
|
||
|
|
Checking input...
|
||
|
|
Passed
|
||
|
|
1
|
||
|
|
|
||
|
|
|
||
|
|
*** PROGRAM SYSTEM MOLPRO ***
|
||
|
|
Copyright, TTI GmbH Stuttgart, 2015
|
||
|
|
Version 2021.2 linked Jun 2 2021 16:00:59
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
LABEL * pyrrole, CASPT3(6,6)/aug-cc-pVTZ 1A1,1A2 calculation
|
||
|
|
64 bit serial version DATE: 12-Jan-22 TIME: 22:54:42
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
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 pyrr_sa2cas6_avtz_a2.wfu assigned. Implementation=df Size= 20.24 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 = 36.00000000
|
||
|
|
_PROGRAM = MULTI
|
||
|
|
_DMX(2) = 0.00000000
|
||
|
|
_DMY(2) = 0.00000000
|
||
|
|
_DMZ(1:2) = 0.88380329 -3.64906853
|
||
|
|
_DMX_SCF = 0.00000000
|
||
|
|
_DMY_SCF = 0.00000000
|
||
|
|
_DMZ_SCF = 0.77875663
|
||
|
|
_HOMO = 1.40000000
|
||
|
|
_EHOMO = -0.29290281
|
||
|
|
_LUMO = 10.10000000
|
||
|
|
_ELUMO = 0.17903199
|
||
|
|
_ENERGY(1:2) = -208.92708614 -208.76211339
|
||
|
|
_ENERGY_METHOD = MULTI
|
||
|
|
_ENERGY_BASIS = aug-cc-pVTZ
|
||
|
|
_ENUC = 161.27557595
|
||
|
|
_IPROC_MPP = 0.00000000
|
||
|
|
_IPROC_MPPX = 0.00000000
|
||
|
|
_ORBITAL = 2141.20000000
|
||
|
|
_STATUS = 1.00000000
|
||
|
|
_VERSION = 0.20190010D+07
|
||
|
|
_DATE = 15-Oct-19
|
||
|
|
_LASTORB = MCSCF
|
||
|
|
_MACHINE = 64 bit serial version
|
||
|
|
_OUTPUT = /home/boggio/PYRROLE/molpro.xml
|
||
|
|
_PGROUP = C2v
|
||
|
|
_TIME = 16:43:33
|
||
|
|
_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) = 1.64397964 1.64397964
|
||
|
|
_DMX_NUC(1:2) = 0.00000000 0.00000000
|
||
|
|
_DMY_NUC(1:2) = 0.00000000 0.00000000
|
||
|
|
_DMZ_NUC(1:2) = -0.03180038 -0.03180038
|
||
|
|
_TRDMX = -0.00000000
|
||
|
|
_TRDMY = -0.00000000
|
||
|
|
_TRDMZ = -0.00000000
|
||
|
|
|
||
|
|
Geometry written to block 1 of record 700
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RESTART
|
||
|
|
CPU TIMES * 0.12 0.01
|
||
|
|
REAL TIME * 0.17 SEC
|
||
|
|
DISK USED * 31.72 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 2.119246340 0.626765690
|
||
|
|
2 C 6.00 0.000000000 -2.119246340 0.626765690
|
||
|
|
3 C 6.00 0.000000000 1.345688620 -1.855069080
|
||
|
|
4 C 6.00 0.000000000 -1.345688620 -1.855069080
|
||
|
|
5 N 7.00 0.000000000 0.000000000 2.109343910
|
||
|
|
6 H 1.00 0.000000000 0.000000000 4.002573550
|
||
|
|
7 H 1.00 0.000000000 3.976484100 1.448302010
|
||
|
|
8 H 1.00 0.000000000 -3.976484100 1.448302010
|
||
|
|
9 H 1.00 0.000000000 2.567265590 -3.478372320
|
||
|
|
10 H 1.00 0.000000000 -2.567265590 -3.478372320
|
||
|
|
|
||
|
|
Bond lengths in Bohr (Angstrom)
|
||
|
|
|
||
|
|
1-3 2.599595232 1-5 2.586357135 1-7 2.030825946 2-4 2.599595232 2-5 2.586357135
|
||
|
|
( 1.375646555) ( 1.368641255) ( 1.074666810) ( 1.375646555) ( 1.368641255)
|
||
|
|
|
||
|
|
2- 8 2.030825946 3- 4 2.691377240 3- 9 2.031591421 4-10 2.031591421 5- 6 1.893229640
|
||
|
|
( 1.074666810) ( 1.424215501) ( 1.075071882) ( 1.075071882) ( 1.001853981)
|
||
|
|
|
||
|
|
Bond angles
|
||
|
|
|
||
|
|
1-3-4 107.31162150 1-3-9 125.72598728 1-5-2 110.04841705 1-5-6 124.97579147
|
||
|
|
|
||
|
|
2- 4- 3 107.31162150 2- 4-10 125.72598728 2- 5- 6 124.97579147 3- 1- 5 107.66416997
|
||
|
|
|
||
|
|
3- 1- 7 131.17349374 3- 4-10 126.96239122 4- 2- 5 107.66416997 4- 2- 8 131.17349374
|
||
|
|
|
||
|
|
4-3-9 126.96239122 5-1-7 121.16233629 5-2-8 121.16233629
|
||
|
|
|
||
|
|
NUCLEAR CHARGE: 36
|
||
|
|
NUMBER OF PRIMITIVE AOS: 470
|
||
|
|
NUMBER OF SYMMETRY AOS: 415
|
||
|
|
NUMBER OF CONTRACTIONS: 345 ( 122A1 + 62B1 + 108B2 + 53A2 )
|
||
|
|
NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
|
||
|
|
NUMBER OF OUTER CORE ORBITALS: 5 ( 3A1 + 0B1 + 2B2 + 0A2 )
|
||
|
|
NUMBER OF VALENCE ORBITALS: 25 ( 11A1 + 3B1 + 9B2 + 2A2 )
|
||
|
|
|
||
|
|
|
||
|
|
NUCLEAR REPULSION ENERGY 161.27557595
|
||
|
|
|
||
|
|
|
||
|
|
Eigenvalues of metric
|
||
|
|
|
||
|
|
1 0.131E-04 0.207E-04 0.378E-04 0.505E-04 0.645E-04 0.851E-04 0.123E-03 0.295E-03
|
||
|
|
2 0.943E-03 0.273E-02 0.280E-02 0.402E-02 0.529E-02 0.691E-02 0.910E-02 0.109E-01
|
||
|
|
3 0.361E-05 0.510E-05 0.813E-05 0.121E-04 0.210E-04 0.432E-04 0.778E-04 0.106E-03
|
||
|
|
4 0.236E-03 0.188E-02 0.213E-02 0.254E-02 0.320E-02 0.366E-02 0.473E-02 0.754E-02
|
||
|
|
|
||
|
|
|
||
|
|
Contracted 2-electron integrals neglected if value below 1.0D-12
|
||
|
|
AO integral compression algorithm 1 Integral accuracy 1.0D-12
|
||
|
|
|
||
|
|
2605.711 MB (compressed) written to integral file ( 60.8%)
|
||
|
|
|
||
|
|
|
||
|
|
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 455095713. BUFFER LENGTH: 32768
|
||
|
|
NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999644 RECORD LENGTH: 524288
|
||
|
|
|
||
|
|
Memory used in sort: 32.56 MW
|
||
|
|
|
||
|
|
SORT1 READ 536132112. AND WROTE 449114045. INTEGRALS IN 1295 RECORDS. CPU TIME: 8.71 SEC, REAL TIME: 11.55 SEC
|
||
|
|
SORT2 READ 449114045. AND WROTE 455095713. INTEGRALS IN 9940 RECORDS. CPU TIME: 5.04 SEC, REAL TIME: 6.55 SEC
|
||
|
|
|
||
|
|
FILE SIZES: FILE 1: 2638.5 MBYTE, FILE 4: 5431.7 MBYTE, TOTAL: 8070.1 MBYTE
|
||
|
|
|
||
|
|
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 19 2236.16 500 700 610 900 950 970 1001 129 960 1100
|
||
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
||
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700
|
||
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
|
||
|
|
|
||
|
|
2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL INT RESTART
|
||
|
|
CPU TIMES * 37.35 37.22 0.01
|
||
|
|
REAL TIME * 44.04 SEC
|
||
|
|
DISK USED * 7.54 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: 15 ( 9 0 6 0 )
|
||
|
|
Number of active orbitals: 6 ( 1 3 0 2 )
|
||
|
|
Number of external orbitals: 324 ( 112 59 102 51 )
|
||
|
|
|
||
|
|
State symmetry 1
|
||
|
|
|
||
|
|
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
|
||
|
|
Number of states: 1
|
||
|
|
Number of CSFs: 56 (104 determinants, 400 intermediate states)
|
||
|
|
|
||
|
|
State symmetry 2
|
||
|
|
|
||
|
|
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=4
|
||
|
|
Number of states: 1
|
||
|
|
Number of CSFs: 36 (96 determinants, 400 intermediate states)
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
|
||
|
|
|
||
|
|
Wavefunction dump at record 2141.2
|
||
|
|
|
||
|
|
Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
|
||
|
|
|
||
|
|
Weight factors for state symmetry 1: 0.50000
|
||
|
|
Weight factors for state symmetry 2: 0.50000
|
||
|
|
|
||
|
|
Number of orbital rotations: 2020 ( 9 closed/active, 1620 closed/virtual, 0 active/active, 391 active/virtual )
|
||
|
|
Total number of variables: 2220
|
||
|
|
|
||
|
|
Second-order MCSCF: L-BFGS accelerated
|
||
|
|
|
||
|
|
ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
|
||
|
|
1 8 8 0 -208.84459977 -208.84459977 0.00000000 0.00000014 0.00000000 0.00000000 0.67E-06 4.86
|
||
|
|
|
||
|
|
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.92E-11)
|
||
|
|
Final energy: -208.84459977
|
||
|
|
|
||
|
|
Molecular orbital coefficients:
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 0.00000 5 1 s 0.99934
|
||
|
|
2.1 2.00000 0.00000 1 1 s 1.00056
|
||
|
|
3.1 2.00000 0.00000 3 1 s 1.00070
|
||
|
|
4.1 2.00000 0.00000 1 2 s 0.48881 3 2 s 0.25917 3 4 s -0.42291 5 2 s 0.69226
|
||
|
|
5.1 2.00000 0.00000 1 1 pz -0.29858 3 2 s 0.72938 5 2 s -0.42573 6 1 s -0.28582
|
||
|
|
6.1 2.00000 0.00000 1 2 s 0.43874 3 2 s -0.39847 3 1 pz 0.34073 5 1 pz -0.45508
|
||
|
|
6 1 s -0.50541 9 1 s -0.34833
|
||
|
|
7.1 2.00000 0.00000 1 2 s 0.37478 1 1 py 0.53317 3 1 py 0.30123 5 1 pz 0.29417
|
||
|
|
7 1 s 0.62828 7 3 s -0.28541
|
||
|
|
8.1 2.00000 0.00000 1 1 pz -0.44675 3 1 pz 0.57513 5 1 pz 0.45272 6 1 s 0.43459
|
||
|
|
9 1 s -0.52640
|
||
|
|
9.1 2.00000 0.00000 1 1 pz -0.39253 3 1 py 0.80345 7 1 s -0.41523 9 1 s 0.38315
|
||
|
|
10.1 1.00000 0.00000 1 4 s -0.47944 1 5 s -0.45418 1 3 pz -0.28017 1 3 py -0.29198
|
||
|
|
1 4 pz -0.33981 3 4 s -0.46222 3 5 s -0.97625 5 5 s 0.26835
|
||
|
|
6 4 s 1.20261 7 3 s 0.77318 7 4 s 0.66798 9 3 s 0.39657
|
||
|
|
1.2 1.00000 0.00000 1 1 px 0.47755 5 1 px 0.64597
|
||
|
|
2.2 1.00000 0.00000 3 1 px 0.73391 5 1 px -0.44246
|
||
|
|
3.2 1.00000 0.00000 1 1 px 0.91357 3 1 px -0.46814 5 1 px -0.66297
|
||
|
|
1.3 2.00000 0.00000 1 1 s 1.00084
|
||
|
|
2.3 2.00000 0.00000 3 1 s 1.00030
|
||
|
|
3.3 2.00000 0.00000 1 2 s 0.78819 3 2 s 0.40786 5 1 py 0.29693 7 1 s 0.31059
|
||
|
|
7 3 s -0.26346
|
||
|
|
4.3 2.00000 0.00000 1 4 s 0.39779 1 1 pz 0.48501 3 2 s -0.57214 3 1 py -0.26196
|
||
|
|
5 1 py 0.39881 9 1 s -0.44539 9 3 s 0.32400
|
||
|
|
5.3 2.00000 0.00000 1 4 s 0.25796 1 1 py 0.69353 5 1 py -0.46708 7 1 s 0.70314
|
||
|
|
7 3 s -0.44693
|
||
|
|
6.3 2.00000 0.00000 1 1 pz -0.50962 3 4 s -0.30877 3 5 s -0.34087 3 1 pz 0.64943
|
||
|
|
9 1 s -0.67560 9 3 s 0.37683
|
||
|
|
1.4 1.00000 0.00000 1 1 px 0.77253 3 1 px 0.44139
|
||
|
|
2.4 1.00000 0.00000 1 1 px -0.62896 3 1 px 1.07117
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 1
|
||
|
|
=============================
|
||
|
|
|
||
|
|
0 220 20 0.96488987
|
||
|
|
0 222 00 -0.12796423
|
||
|
|
0 200 22 -0.08909490
|
||
|
|
0 2ab ba -0.07642002
|
||
|
|
0 2ba ab -0.07642002
|
||
|
|
0 220 02 -0.07103601
|
||
|
|
0 202 20 -0.05764401
|
||
|
|
0 2ab ab 0.05294607
|
||
|
|
0 2ba ba 0.05294607
|
||
|
|
0 022 20 -0.05215204
|
||
|
|
|
||
|
|
Energy: -208.92708615
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 4
|
||
|
|
=============================
|
||
|
|
|
||
|
|
b 220 a0 0.67499828
|
||
|
|
a 220 b0 -0.67499828
|
||
|
|
b 200 2a 0.09330786
|
||
|
|
a 200 2b -0.09330786
|
||
|
|
a b2b a0 0.08256378
|
||
|
|
b a2a b0 0.08256378
|
||
|
|
b 200 a2 -0.07598136
|
||
|
|
a 200 b2 0.07598136
|
||
|
|
a a2b b0 -0.05661575
|
||
|
|
b b2a a0 -0.05661575
|
||
|
|
b 022 a0 -0.05611934
|
||
|
|
a 022 b0 0.05611934
|
||
|
|
|
||
|
|
Energy: -208.76211338
|
||
|
|
|
||
|
|
|
||
|
|
Results for state 1.1
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.1 Energy -208.927086150087
|
||
|
|
Nuclear energy 161.27557595
|
||
|
|
Kinetic energy 209.21235974
|
||
|
|
One electron energy -602.54294120
|
||
|
|
Two electron energy 232.34027910
|
||
|
|
Virial ratio 1.99863644
|
||
|
|
|
||
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.88380293
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 2.24625585
|
||
|
|
|
||
|
|
Results for state 1.4
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.4 Energy -208.762113380575
|
||
|
|
Nuclear energy 161.27557595
|
||
|
|
Kinetic energy 208.13024935
|
||
|
|
One electron energy -596.00116928
|
||
|
|
Two electron energy 225.96347995
|
||
|
|
Virial ratio 2.00303591
|
||
|
|
|
||
|
|
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -3.64906800
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -9.27439825
|
||
|
|
|
||
|
|
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> 0.883802928003 au = 2.246255845754 Debye
|
||
|
|
!MCSCF expec <1.4|DMZ|1.4> -3.649067999967 au = -9.274398247357 Debye
|
||
|
|
|
||
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
||
|
|
==========================================
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 -15.65141 5 1 s 0.99934
|
||
|
|
2.1 2.00000 -11.30818 1 1 s 1.00056
|
||
|
|
3.1 2.00000 -11.25849 3 1 s 1.00070
|
||
|
|
4.1 2.00000 -1.34325 1 2 s 0.48881 3 2 s 0.25917 3 4 s -0.42291 5 2 s 0.69226
|
||
|
|
5.1 2.00000 -1.09162 1 1 pz -0.29858 3 2 s 0.72938 5 2 s -0.42573 6 1 s -0.28582
|
||
|
|
6.1 2.00000 -0.83707 1 2 s 0.43874 3 2 s -0.39847 3 1 pz 0.34073 5 1 pz -0.45508
|
||
|
|
6 1 s -0.50541 9 1 s -0.34833
|
||
|
|
7.1 2.00000 -0.78614 1 2 s 0.37478 1 1 py 0.53317 3 1 py 0.30123 5 1 pz 0.29417
|
||
|
|
7 1 s 0.62828 7 3 s -0.28541
|
||
|
|
8.1 2.00000 -0.63990 1 1 pz -0.44675 3 1 pz 0.57513 5 1 pz 0.45272 6 1 s 0.43459
|
||
|
|
9 1 s -0.52640
|
||
|
|
9.1 2.00000 -0.57746 1 1 pz -0.39253 3 1 py 0.80345 7 1 s -0.41523 9 1 s 0.38315
|
||
|
|
10.1 0.50000 0.00977 1 4 s -0.47944 1 5 s -0.45418 1 3 pz -0.28017 1 3 py -0.29198
|
||
|
|
1 4 pz -0.33981 3 4 s -0.46222 3 5 s -0.97625 5 5 s 0.26835
|
||
|
|
6 4 s 1.20261 7 3 s 0.77318 7 4 s 0.66798 9 3 s 0.39657
|
||
|
|
1.2 1.96649 -0.60082 1 1 px 0.47607 3 1 px 0.31306 5 1 px 0.59809
|
||
|
|
2.2 1.93151 -0.38173 3 1 px 0.69767 5 1 px -0.52203
|
||
|
|
3.2 0.07208 0.18892 1 1 px 0.91883 3 1 px -0.47209 5 1 px -0.64988
|
||
|
|
1.3 2.00000 -11.30821 1 1 s 1.00084
|
||
|
|
2.3 2.00000 -11.25743 3 1 s 1.00030
|
||
|
|
3.3 2.00000 -1.02908 1 2 s 0.78819 3 2 s 0.40786 5 1 py 0.29693 7 1 s 0.31059
|
||
|
|
7 3 s -0.26346
|
||
|
|
4.3 2.00000 -0.81797 1 4 s 0.39779 1 1 pz 0.48501 3 2 s -0.57214 3 1 py -0.26196
|
||
|
|
5 1 py 0.39881 9 1 s -0.44539 9 3 s 0.32400
|
||
|
|
5.3 2.00000 -0.63179 1 4 s 0.25796 1 1 py 0.69353 5 1 py -0.46708 7 1 s 0.70314
|
||
|
|
7 3 s -0.44693
|
||
|
|
6.3 2.00000 -0.59899 1 1 pz -0.50962 3 4 s -0.30877 3 5 s -0.34087 3 1 pz 0.64943
|
||
|
|
9 1 s -0.67560 9 3 s 0.37683
|
||
|
|
1.4 1.46910 -0.27501 1 1 px 0.76396 3 1 px 0.45582
|
||
|
|
2.4 0.06081 0.25221 1 1 px -0.63934 3 1 px 1.06511
|
||
|
|
|
||
|
|
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
|
||
|
|
=============================
|
||
|
|
|
||
|
|
0 220 20 0.96639027
|
||
|
|
0 222 00 -0.12796423
|
||
|
|
0 200 22 -0.08193414
|
||
|
|
0 220 02 -0.07154574
|
||
|
|
0 2ab ba -0.07132925
|
||
|
|
0 2ba ab -0.07132925
|
||
|
|
0 202 20 -0.06317341
|
||
|
|
0 2ba ba 0.05304804
|
||
|
|
0 2ab ab 0.05304804
|
||
|
|
|
||
|
|
Energy: -208.92708615
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 4
|
||
|
|
=============================
|
||
|
|
|
||
|
|
a 220 b0 -0.67321048
|
||
|
|
b 220 a0 0.67321048
|
||
|
|
a 200 2b -0.09075469
|
||
|
|
b 200 2a 0.09075469
|
||
|
|
a b2b a0 0.08009659
|
||
|
|
b a2a b0 0.08009659
|
||
|
|
b 200 a2 -0.06914880
|
||
|
|
a 200 b2 0.06914880
|
||
|
|
a a2b b0 -0.06095975
|
||
|
|
b b2a a0 -0.06095975
|
||
|
|
a 2ab b0 0.05136983
|
||
|
|
b 2ba a0 0.05136983
|
||
|
|
a 202 b0 0.05134653
|
||
|
|
b 202 a0 -0.05134653
|
||
|
|
|
||
|
|
Energy: -208.76211338
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 2318.20 500 700 610 900 950 970 1001 129 960 1100
|
||
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
||
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
||
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
||
|
|
|
||
|
|
2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
||
|
|
CPU TIMES * 46.04 8.68 37.22 0.01
|
||
|
|
REAL TIME * 53.51 SEC
|
||
|
|
DISK USED * 7.54 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: 36
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 42
|
||
|
|
|
||
|
|
Reference space: 50 conf 56 CSFs
|
||
|
|
N elec internal: 6351 conf 12775 CSFs
|
||
|
|
N-1 el internal: 7366 conf 22860 CSFs
|
||
|
|
N-2 el internal: 3900 conf 16030 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 26
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
||
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
||
|
|
Number of active orbitals: 6 ( 1 3 0 2 )
|
||
|
|
Number of external orbitals: 324 ( 112 59 102 51 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Integral transformation finished. Total CPU: 3.55 sec, npass= 1 Memory used: 4.57 MW
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 3
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -208.92708615
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-02
|
||
|
|
Number of N-2 electron functions: 256
|
||
|
|
Number of N-1 electron functions: 22860
|
||
|
|
|
||
|
|
Number of internal configurations: 3598
|
||
|
|
Number of singly external configurations: 1672827
|
||
|
|
Number of doubly external configurations: 3411146
|
||
|
|
Total number of contracted configurations: 5087571
|
||
|
|
Total number of uncontracted configurations: 226171301
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.21D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 161.27557595
|
||
|
|
Core energy: -251.70912951
|
||
|
|
Zeroth-order valence energy: -17.18174902
|
||
|
|
Zeroth-order total energy: -107.61530259
|
||
|
|
First-order energy: -101.31178356
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 2232320 words, CPU-Time: 0.05 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 420524 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 1.05829389 -0.01748817 -208.94457432 -0.01748817 -0.77122484 0.58D-01 0.16D+00 5.60
|
||
|
|
2 1 1 1.21400679 -0.81484482 -209.74193097 -0.79735665 0.00478156 0.52D-03 0.50D-03 7.43
|
||
|
|
3 1 1 1.20456383 -0.81399489 -209.74108104 0.00084993 -0.00104117 0.82D-05 0.48D-05 9.25
|
||
|
|
4 1 1 1.20519950 -0.81420655 -209.74129270 -0.00021166 0.00009117 0.15D-06 0.84D-07 11.07
|
||
|
|
5 1 1 1.20514951 -0.81419185 -209.74127800 0.00001470 -0.00001240 0.29D-08 0.15D-08 12.90
|
||
|
|
6 1 1 1.20515603 -0.81419383 -209.74127998 -0.00000197 0.00000140 0.62D-10 0.32D-10 14.71
|
||
|
|
7 1 1 1.20515526 -0.81419359 -209.74127974 0.00000023 -0.00000019 0.14D-11 0.66D-12 16.53
|
||
|
|
8 1 1 1.20515537 -0.81419363 -209.74127978 -0.00000003 0.00000002 0.31D-13 0.16D-13 18.34
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 1 1.20515537 -0.75264702 -209.67973317
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00271017 0.00126849
|
||
|
|
Space S -0.13018808 0.05288427
|
||
|
|
Space P -0.61974877 0.15100262
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 1.6%
|
||
|
|
S 7.5% 4.0%
|
||
|
|
P 0.3% 52.6% 3.8%
|
||
|
|
|
||
|
|
Initialization: 28.0%
|
||
|
|
Other: 2.2%
|
||
|
|
|
||
|
|
Total CPU: 18.3 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00126849 gnorms= 0.05288427 gnormp= 0.15100262 gnorm= 1.20515537
|
||
|
|
ecorri= -0.00271017 ecorrs= -0.13018808 ecorrp= -0.61974877 ecorr= -0.81419363
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
2222220220222220 0.9663903
|
||
|
|
2222220222222200 -0.1279642
|
||
|
|
22222202/\2222/\ 0.1243773
|
||
|
|
2222220200222222 -0.0819340
|
||
|
|
2222220/2/2222\\ 0.0796707
|
||
|
|
2222220220222202 -0.0715457
|
||
|
|
2222220202222220 -0.0631735
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00126849 -0.00271017 0.80833004
|
||
|
|
Singles 0.05288427 -0.13018807 -0.28166803
|
||
|
|
Pairs 0.15100262 -0.61974877 -1.34085564
|
||
|
|
Total 1.20515537 -0.75264701 -0.81419363
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -208.92708615
|
||
|
|
Nuclear energy 161.27557595
|
||
|
|
Kinetic energy 209.36237583
|
||
|
|
One electron energy -601.32793512
|
||
|
|
Two electron energy 230.31107939
|
||
|
|
Virial quotient -1.00180980
|
||
|
|
Correlation energy -0.81419363
|
||
|
|
!RSPT2 STATE 1.1 Energy -209.741279777546
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.81279724
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 2.06578920
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -209.617870750969
|
||
|
|
|
||
|
|
Correlation energy -0.83250276
|
||
|
|
!RSPT3 STATE 1.1 Energy -209.759588911572
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 2318.20 500 700 610 900 950 970 1001 129 960 1100
|
||
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
||
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
||
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
||
|
|
|
||
|
|
2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 102.96 56.92 8.68 37.22 0.01
|
||
|
|
REAL TIME * 112.36 SEC
|
||
|
|
DISK USED * 7.54 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: 4 Singlet
|
||
|
|
Number of electrons: 36
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 42
|
||
|
|
|
||
|
|
Reference space: 24 conf 36 CSFs
|
||
|
|
N elec internal: 5471 conf 11445 CSFs
|
||
|
|
N-1 el internal: 5256 conf 19620 CSFs
|
||
|
|
N-2 el internal: 2074 conf 14504 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 26
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
||
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
||
|
|
Number of active orbitals: 6 ( 1 3 0 2 )
|
||
|
|
Number of external orbitals: 324 ( 112 59 102 51 )
|
||
|
|
|
||
|
|
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 -208.76211338
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.97D-03
|
||
|
|
Number of N-2 electron functions: 255
|
||
|
|
Number of N-1 electron functions: 19620
|
||
|
|
|
||
|
|
Number of internal configurations: 2830
|
||
|
|
Number of singly external configurations: 1391205
|
||
|
|
Number of doubly external configurations: 3396469
|
||
|
|
Total number of contracted configurations: 4790504
|
||
|
|
Total number of uncontracted configurations: 204412165
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.21D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 161.27557595
|
||
|
|
Core energy: -251.70912951
|
||
|
|
Zeroth-order valence energy: -20.82964815
|
||
|
|
Zeroth-order total energy: -111.26320171
|
||
|
|
First-order energy: -97.49891167
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 1825675 words, CPU-Time: 0.04 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 402177 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 1.05871333 -0.01761400 -208.77972738 -0.01761400 -0.71132096 0.59D-01 0.14D+00 0.54
|
||
|
|
2 1 1 1.19877109 -0.78426282 -209.54637620 -0.76664883 -0.00090170 0.16D-03 0.21D-03 2.07
|
||
|
|
3 1 1 1.20442718 -0.78686021 -209.54897359 -0.00259738 -0.00038501 0.19D-05 0.83D-06 3.61
|
||
|
|
4 1 1 1.20475737 -0.78696410 -209.54907749 -0.00010390 -0.00001406 0.38D-07 0.16D-07 5.16
|
||
|
|
5 1 1 1.20477389 -0.78696913 -209.54908251 -0.00000502 -0.00000276 0.94D-09 0.29D-09 6.69
|
||
|
|
6 1 1 1.20477573 -0.78696967 -209.54908305 -0.00000055 -0.00000018 0.39D-10 0.11D-10 8.21
|
||
|
|
7 1 1 1.20477594 -0.78696974 -209.54908312 -0.00000006 -0.00000003 0.10D-11 0.32D-12 9.74
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
7 1 1 1.20477594 -0.72553695 -209.48765034
|
||
|
|
|
||
|
|
Energy contributions for state 1.4:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00399181 0.00196225
|
||
|
|
Space S -0.13605633 0.05898886
|
||
|
|
Space P -0.58548882 0.14382482
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 2.6%
|
||
|
|
S 9.7% 6.0%
|
||
|
|
P 0.3% 70.1% 6.6%
|
||
|
|
|
||
|
|
Initialization: 1.7%
|
||
|
|
Other: 3.1%
|
||
|
|
|
||
|
|
Total CPU: 9.7 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00196225 gnorms= 0.05898886 gnormp= 0.14382482 gnorm= 1.20477594
|
||
|
|
ecorri= -0.00399181 ecorrs= -0.13605633 ecorrp= -0.58548882 ecorr= -0.78696974
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222222/2202222\0 0.9520634
|
||
|
|
222222/20022222\ 0.1283464
|
||
|
|
222222//2\2222\0 0.1055854
|
||
|
|
222222/\2/2222\0 0.0992331
|
||
|
|
222222/2002222\2 -0.0977912
|
||
|
|
222222/2/\2222\0 -0.0889753
|
||
|
|
222222/2/\22220\ 0.0745499
|
||
|
|
222222/2022222\0 -0.0726150
|
||
|
|
222222/0222222\0 -0.0700351
|
||
|
|
222222/22022220\ -0.0663127
|
||
|
|
222222/\/022222\ 0.0644812
|
||
|
|
|
||
|
|
|
||
|
|
RESULTS FOR STATE 1.4
|
||
|
|
=====================
|
||
|
|
|
||
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
||
|
|
|
||
|
|
Energy contributions of configuration classes
|
||
|
|
|
||
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
Internals 0.00196225 -0.00399181 0.77831010
|
||
|
|
Singles 0.05898886 -0.13605633 -0.29515302
|
||
|
|
Pairs 0.14382482 -0.58548879 -1.27012682
|
||
|
|
Total 1.20477594 -0.72553692 -0.78696974
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -208.76211338
|
||
|
|
Nuclear energy 161.27557595
|
||
|
|
Kinetic energy 208.94415928
|
||
|
|
One electron energy -596.42270601
|
||
|
|
Two electron energy 225.59804695
|
||
|
|
Virial quotient -1.00289515
|
||
|
|
Correlation energy -0.78696974
|
||
|
|
!RSPT2 STATE 1.4 Energy -209.549083116379
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -3.57992075
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -9.09865498
|
||
|
|
|
||
|
|
!RSPT expec <1.4|H|1.4> -209.430557602884
|
||
|
|
|
||
|
|
Correlation energy -0.80532553
|
||
|
|
!RSPT3 STATE 1.4 Energy -209.567438910983
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 2318.20 500 700 610 900 950 970 1001 129 960 1100
|
||
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
||
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
||
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
||
|
|
|
||
|
|
2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 147.21 44.25 56.92 8.68 37.22 0.01
|
||
|
|
REAL TIME * 157.88 SEC
|
||
|
|
DISK USED * 7.54 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: 36
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 42
|
||
|
|
|
||
|
|
Reference space: 50 conf 56 CSFs
|
||
|
|
N elec internal: 6351 conf 12775 CSFs
|
||
|
|
N-1 el internal: 7366 conf 22860 CSFs
|
||
|
|
N-2 el internal: 3900 conf 16030 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 26
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
||
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
||
|
|
Number of active orbitals: 6 ( 1 3 0 2 )
|
||
|
|
Number of external orbitals: 324 ( 112 59 102 51 )
|
||
|
|
|
||
|
|
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 -208.92708615
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-02
|
||
|
|
Number of N-2 electron functions: 256
|
||
|
|
Number of N-1 electron functions: 22860
|
||
|
|
|
||
|
|
Number of internal configurations: 3598
|
||
|
|
Number of singly external configurations: 1672827
|
||
|
|
Number of doubly external configurations: 3411146
|
||
|
|
Total number of contracted configurations: 5087571
|
||
|
|
Total number of uncontracted configurations: 226171301
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.21D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 161.27557595
|
||
|
|
Core energy: -251.70912951
|
||
|
|
Zeroth-order valence energy: -10.74545555
|
||
|
|
Zeroth-order total energy: -101.17900911
|
||
|
|
First-order energy: -107.74807704
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 2232320 words, CPU-Time: 0.04 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 420524 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 1.05423319 -0.01626996 -208.94335611 -0.01626996 -0.76719905 0.54D-01 0.16D+00 0.66
|
||
|
|
2 1 1 1.21045261 -0.81060574 -209.73769189 -0.79433578 0.00434974 0.36D-03 0.47D-03 2.49
|
||
|
|
3 1 1 1.20118507 -0.80964413 -209.73673028 0.00096161 -0.00094761 0.54D-05 0.35D-05 4.31
|
||
|
|
4 1 1 1.20176571 -0.80983494 -209.73692109 -0.00019081 0.00007721 0.69D-07 0.57D-07 6.14
|
||
|
|
5 1 1 1.20172518 -0.80982299 -209.73690914 0.00001195 -0.00001022 0.12D-08 0.80D-09 7.96
|
||
|
|
6 1 1 1.20172985 -0.80982440 -209.73691055 -0.00000141 0.00000107 0.20D-10 0.16D-10 9.78
|
||
|
|
7 1 1 1.20172937 -0.80982425 -209.73691040 0.00000014 -0.00000014 0.45D-12 0.28D-12 11.60
|
||
|
|
8 1 1 1.20172943 -0.80982427 -209.73691042 -0.00000002 0.00000002 0.84D-14 0.66D-14 13.40
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 1 1.20172943 -0.74930544 -209.67639159
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00265214 0.00120387
|
||
|
|
Space S -0.12745421 0.04990916
|
||
|
|
Space P -0.61919910 0.15061640
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 2.2%
|
||
|
|
S 10.3% 5.5%
|
||
|
|
P 0.4% 71.9% 5.4%
|
||
|
|
|
||
|
|
Initialization: 1.4%
|
||
|
|
Other: 2.8%
|
||
|
|
|
||
|
|
Total CPU: 13.4 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00120387 gnorms= 0.04990916 gnormp= 0.15061640 gnorm= 1.20172943
|
||
|
|
ecorri= -0.00265214 ecorrs= -0.12745421 ecorrp= -0.61919910 ecorr= -0.80982427
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
2222220220222220 0.9663903
|
||
|
|
2222220222222200 -0.1279642
|
||
|
|
22222202/\2222/\ 0.1243773
|
||
|
|
2222220200222222 -0.0819340
|
||
|
|
2222220/2/2222\\ 0.0796707
|
||
|
|
2222220220222202 -0.0715457
|
||
|
|
2222220202222220 -0.0631735
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00120387 -0.00265214 0.80409159
|
||
|
|
Singles 0.04990916 -0.12745421 -0.27549649
|
||
|
|
Pairs 0.15061640 -0.61919910 -1.33841937
|
||
|
|
Total 1.20172943 -0.74930544 -0.80982427
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -208.92708615
|
||
|
|
Nuclear energy 161.27557595
|
||
|
|
Kinetic energy 209.40882027
|
||
|
|
One electron energy -601.46594346
|
||
|
|
Two electron energy 230.45345709
|
||
|
|
Virial quotient -1.00156674
|
||
|
|
Correlation energy -0.80982427
|
||
|
|
!RSPT2 STATE 1.1 Energy -209.736910421980
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.82609849
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 2.09959541
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -209.619521733527
|
||
|
|
|
||
|
|
Correlation energy -0.83212021
|
||
|
|
!RSPT3 STATE 1.1 Energy -209.759206364743
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 2318.20 500 700 610 900 950 970 1001 129 960 1100
|
||
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
||
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
||
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
||
|
|
|
||
|
|
2 9 20.24 500 610 700 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 * 199.22 52.00 44.25 56.92 8.68 37.22 0.01
|
||
|
|
REAL TIME * 211.33 SEC
|
||
|
|
DISK USED * 7.54 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: 4 Singlet
|
||
|
|
Number of electrons: 36
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 42
|
||
|
|
|
||
|
|
Reference space: 24 conf 36 CSFs
|
||
|
|
N elec internal: 5471 conf 11445 CSFs
|
||
|
|
N-1 el internal: 5256 conf 19620 CSFs
|
||
|
|
N-2 el internal: 2074 conf 14504 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 26
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
||
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
||
|
|
Number of active orbitals: 6 ( 1 3 0 2 )
|
||
|
|
Number of external orbitals: 324 ( 112 59 102 51 )
|
||
|
|
|
||
|
|
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 -208.76211338
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.97D-03
|
||
|
|
Number of N-2 electron functions: 255
|
||
|
|
Number of N-1 electron functions: 19620
|
||
|
|
|
||
|
|
Number of internal configurations: 2830
|
||
|
|
Number of singly external configurations: 1391205
|
||
|
|
Number of doubly external configurations: 3396469
|
||
|
|
Total number of contracted configurations: 4790504
|
||
|
|
Total number of uncontracted configurations: 204412165
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.21D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 161.27557595
|
||
|
|
Core energy: -251.70912951
|
||
|
|
Zeroth-order valence energy: -14.64620788
|
||
|
|
Zeroth-order total energy: -105.07976144
|
||
|
|
First-order energy: -103.68235194
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 1825675 words, CPU-Time: 0.04 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 402177 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 1.05141332 -0.01542400 -208.77753738 -0.01542400 -0.70240629 0.51D-01 0.14D+00 0.55
|
||
|
|
2 1 1 1.18937835 -0.77243892 -209.53455230 -0.75701492 -0.00086973 0.11D-03 0.18D-03 2.08
|
||
|
|
3 1 1 1.19493249 -0.77492360 -209.53703698 -0.00248468 -0.00033577 0.91D-06 0.56D-06 3.61
|
||
|
|
4 1 1 1.19523019 -0.77501642 -209.53712980 -0.00009282 -0.00001286 0.70D-08 0.60D-08 5.14
|
||
|
|
5 1 1 1.19524286 -0.77502025 -209.53713363 -0.00000383 -0.00000203 0.11D-09 0.55D-10 6.67
|
||
|
|
6 1 1 1.19524397 -0.77502058 -209.53713396 -0.00000033 -0.00000014 0.14D-11 0.11D-11 8.19
|
||
|
|
7 1 1 1.19524405 -0.77502061 -209.53713399 -0.00000002 -0.00000002 0.31D-13 0.14D-13 9.71
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
7 1 1 1.19524405 -0.71644739 -209.47856077
|
||
|
|
|
||
|
|
Energy contributions for state 1.4:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00377309 0.00170764
|
||
|
|
Space S -0.12979919 0.05182352
|
||
|
|
Space P -0.58287511 0.14171289
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 2.5%
|
||
|
|
S 9.3% 5.8%
|
||
|
|
P 0.3% 70.3% 6.6%
|
||
|
|
|
||
|
|
Initialization: 2.0%
|
||
|
|
Other: 3.3%
|
||
|
|
|
||
|
|
Total CPU: 9.7 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00170764 gnorms= 0.05182352 gnormp= 0.14171289 gnorm= 1.19524405
|
||
|
|
ecorri= -0.00377309 ecorrs= -0.12979919 ecorrp= -0.58287511 ecorr= -0.77502061
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222222/2202222\0 0.9520634
|
||
|
|
222222/20022222\ 0.1283464
|
||
|
|
222222//2\2222\0 0.1055854
|
||
|
|
222222/\2/2222\0 0.0992331
|
||
|
|
222222/2002222\2 -0.0977912
|
||
|
|
222222/2/\2222\0 -0.0889753
|
||
|
|
222222/2/\22220\ 0.0745499
|
||
|
|
222222/2022222\0 -0.0726150
|
||
|
|
222222/0222222\0 -0.0700351
|
||
|
|
222222/22022220\ -0.0663127
|
||
|
|
222222/\/022222\ 0.0644812
|
||
|
|
|
||
|
|
|
||
|
|
RESULTS FOR STATE 1.4
|
||
|
|
=====================
|
||
|
|
|
||
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
||
|
|
|
||
|
|
Energy contributions of configuration classes
|
||
|
|
|
||
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
Internals 0.00170764 -0.00377309 0.76685746
|
||
|
|
Singles 0.05182352 -0.12979919 -0.28082186
|
||
|
|
Pairs 0.14171289 -0.58287509 -1.26105621
|
||
|
|
Total 1.19524405 -0.71644736 -0.77502061
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -208.76211338
|
||
|
|
Nuclear energy 161.27557595
|
||
|
|
Kinetic energy 208.89229407
|
||
|
|
One electron energy -596.30108771
|
||
|
|
Two electron energy 225.48837778
|
||
|
|
Virial quotient -1.00308695
|
||
|
|
Correlation energy -0.77502061
|
||
|
|
!RSPT2 STATE 1.4 Energy -209.537133986672
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -3.59095405
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -9.12669700
|
||
|
|
|
||
|
|
!RSPT expec <1.4|H|1.4> -209.433881511798
|
||
|
|
|
||
|
|
Correlation energy -0.80292687
|
||
|
|
!RSPT3 STATE 1.4 Energy -209.565040247756
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 2318.20 500 700 610 900 950 970 1001 129 960 1100
|
||
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
||
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
||
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
||
|
|
|
||
|
|
2 9 20.24 500 610 700 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 * 243.42 44.20 52.00 44.25 56.92 8.68 37.22 0.01
|
||
|
|
REAL TIME * 256.83 SEC
|
||
|
|
DISK USED * 7.54 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
RS3/aug-cc-pVTZ energy= -209.565040247756
|
||
|
|
|
||
|
|
RS3 RS3 RS3 RS3 MULTI
|
||
|
|
-209.56504025 -209.75920636 -209.56743891 -209.75958891 -208.76211338
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
Molpro calculation terminated
|