1240 lines
51 KiB
Plaintext
1240 lines
51 KiB
Plaintext
|
|
Working directory : /state/partition1/1195123/molpro.2u06cOEDfz/
|
|
Global scratch directory : /state/partition1/1195123/molpro.2u06cOEDfz/
|
|
Wavefunction directory : /home/boggio/wfu/
|
|
Main file repository : /state/partition1/1195123/molpro.2u06cOEDfz/
|
|
|
|
id : irsamc
|
|
|
|
Nodes nprocs
|
|
compute-14-4.local 1
|
|
GA implementation: MPI file
|
|
GA implementation (serial work in mppx): MPI file
|
|
|
|
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
|
|
default implementation of scratch files=df
|
|
|
|
|
|
Variables initialized (1009), CPU time= 0.00 sec
|
|
***,pyrrole, CASPT3(6,5)/aug-cc-pVTZ 1A1 and triplet 1B2 calculation
|
|
memory,2000,m
|
|
file,2,pyrr_sa2cas5_avtz_3b2.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,9,3,6,2
|
|
closed,9,0,6,0
|
|
wf,36,1,0
|
|
wf,36,3,2
|
|
canonical
|
|
print,orbitals,civector}
|
|
|
|
{RS3,shift=0.3
|
|
wf,36,1,0}
|
|
|
|
{RS3,shift=0.3
|
|
wf,36,3,2}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,36,1,0}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,36,3,2}
|
|
Commands initialized (810), CPU time= 0.00 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(6,5)/aug-cc-pVTZ 1A1 and triplet 1B2 calculation
|
|
64 bit serial version DATE: 13-Jan-22 TIME: 08:46:01
|
|
**********************************************************************************************************************************
|
|
|
|
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_sa2cas5_avtz_3b2.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) = 0.69058651 0.31953307
|
|
_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) = -208.93149678 -208.77560053
|
|
_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) = 1.60215840 1.60215840
|
|
_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 * 0.35 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: 8.69 SEC, REAL TIME: 11.55 SEC
|
|
SORT2 READ 449114045. AND WROTE 455095713. INTEGRALS IN 9940 RECORDS. CPU TIME: 5.05 SEC, REAL TIME: 6.49 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 * 37.87 37.75 0.01
|
|
REAL TIME * 44.59 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: 5 ( 0 3 0 2 )
|
|
Number of external orbitals: 325 ( 113 59 102 51 )
|
|
|
|
State symmetry 1
|
|
|
|
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
|
|
Number of states: 1
|
|
Number of CSFs: 28 (52 determinants, 100 intermediate states)
|
|
|
|
State symmetry 2
|
|
|
|
Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=3
|
|
Number of states: 1
|
|
Number of CSFs: 24 (26 determinants, 50 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: 1908 ( 0 closed/active, 1629 closed/virtual, 0 active/active, 279 active/virtual )
|
|
Total number of variables: 1986
|
|
|
|
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 -208.85354865 -208.85354865 -0.00000000 0.00000002 0.00000000 0.00000000 0.11E-07 4.51
|
|
|
|
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.84E-09)
|
|
Final energy: -208.85354865
|
|
|
|
Molecular orbital coefficients:
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 0.00000 5 1 s 0.99930
|
|
2.1 2.00000 0.00000 1 1 s 1.00033
|
|
3.1 2.00000 0.00000 3 1 s 1.00052
|
|
4.1 2.00000 0.00000 1 2 s 0.48815 3 2 s 0.27182 3 4 s -0.43454 5 2 s 0.67988
|
|
5.1 2.00000 0.00000 1 1 pz -0.29177 3 2 s 0.73164 5 2 s -0.42361 6 1 s -0.28894
|
|
6.1 2.00000 0.00000 1 2 s 0.44981 3 2 s -0.38022 3 1 pz 0.35326 5 1 pz -0.42436
|
|
6 1 s -0.50049 9 1 s -0.35452
|
|
7.1 2.00000 0.00000 1 2 s 0.34769 1 1 py 0.51964 3 1 py 0.30690 5 1 pz 0.28820
|
|
7 1 s 0.62417 7 3 s -0.27549
|
|
8.1 2.00000 0.00000 1 1 pz -0.42331 3 1 pz 0.55579 5 1 pz 0.45349 6 1 s 0.45187
|
|
9 1 s -0.53018
|
|
9.1 2.00000 0.00000 1 1 pz -0.40330 3 1 py 0.79025 7 1 s -0.42437 9 1 s 0.35782
|
|
1.2 1.00000 0.00000 1 1 px 0.35487 5 1 px 0.77889
|
|
2.2 1.00000 0.00000 1 1 px 0.28984 3 1 px 0.75496
|
|
3.2 1.00000 0.00000 1 1 px 0.84475 3 1 px -0.41047 5 1 px -0.44640
|
|
1.3 2.00000 0.00000 1 1 s 1.00063
|
|
2.3 2.00000 0.00000 3 1 s 1.00012
|
|
3.3 2.00000 0.00000 1 2 s 0.77564 3 2 s 0.42061 5 1 py 0.28100 7 1 s 0.31431
|
|
7 3 s -0.26947
|
|
4.3 2.00000 0.00000 1 4 s 0.40224 1 1 pz 0.46123 3 2 s -0.56668 3 1 py -0.26114
|
|
5 1 py 0.38020 9 1 s -0.46746 9 3 s 0.34517
|
|
5.3 2.00000 0.00000 1 1 py 0.68278 5 1 py -0.47090 7 1 s 0.70045 7 3 s -0.43879
|
|
6.3 2.00000 0.00000 1 4 s -0.25027 1 1 pz -0.51725 3 4 s -0.29220 3 5 s -0.33375
|
|
3 1 pz 0.64588 9 1 s -0.66506 9 3 s 0.35468
|
|
1.4 1.00000 0.00000 1 1 px 0.78100 3 1 px 0.43506
|
|
2.4 1.00000 0.00000 1 1 px -0.60518 3 1 px 1.05779 3 3 px 0.26387
|
|
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
220 20 0.96269320
|
|
222 00 -0.15228798
|
|
200 22 -0.10002885
|
|
2ab ba -0.08952857
|
|
2ba ab -0.08952857
|
|
220 02 -0.06655482
|
|
|
|
Energy: -208.93149677
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
22a a0 0.93904434
|
|
2a0 2a 0.25519054
|
|
20a a2 -0.13033165
|
|
2a2 0a -0.09072502
|
|
20a 2a 0.08976408
|
|
2a2 a0 0.08133620
|
|
22a 0a -0.07890130
|
|
2a0 a2 -0.06798266
|
|
|
|
Energy: -208.77560053
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -208.931496774783
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 208.69825809
|
|
One electron energy -601.33252079
|
|
Two electron energy 231.12544806
|
|
Virial ratio 2.00111759
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.69058650
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.75518085
|
|
|
|
Results for state 1.3
|
|
=====================
|
|
!MCSCF STATE 1.3 Energy -208.775600532205
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 209.14659406
|
|
One electron energy -601.14466226
|
|
Two electron energy 231.09348578
|
|
Virial ratio 1.99822616
|
|
|
|
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 0.31953307
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.81211887
|
|
|
|
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> 0.690586503374 au = 1.755180845245 Debye
|
|
!MCSCF expec <1.3|DMZ|1.3> 0.319533073891 au = 0.812118869940 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.57035 5 1 s 0.99930
|
|
2.1 2.00000 -11.23640 1 1 s 1.00033
|
|
3.1 2.00000 -11.20842 3 1 s 1.00052
|
|
4.1 2.00000 -1.27895 1 2 s 0.48815 3 2 s 0.27182 3 4 s -0.43454 5 2 s 0.67988
|
|
5.1 2.00000 -1.03726 1 1 pz -0.29177 3 2 s 0.73164 5 2 s -0.42361 6 1 s -0.28894
|
|
6.1 2.00000 -0.78404 1 2 s 0.44981 3 2 s -0.38022 3 1 pz 0.35326 5 1 pz -0.42436
|
|
6 1 s -0.50049 9 1 s -0.35452
|
|
7.1 2.00000 -0.73040 1 2 s 0.34769 1 1 py 0.51964 3 1 py 0.30690 5 1 pz 0.28820
|
|
7 1 s 0.62417 7 3 s -0.27549
|
|
8.1 2.00000 -0.58677 1 1 pz -0.42331 3 1 pz 0.55579 5 1 pz 0.45349 6 1 s 0.45187
|
|
9 1 s -0.53018
|
|
9.1 2.00000 -0.52735 1 1 pz -0.40330 3 1 py 0.79025 7 1 s -0.42437 9 1 s 0.35782
|
|
1.2 1.97865 -0.55125 1 1 px 0.45456 3 1 px 0.30173 5 1 px 0.61371
|
|
2.2 1.92180 -0.33897 3 1 px 0.69417 5 1 px -0.51039
|
|
3.2 0.51569 0.12963 1 1 px 0.84027 3 1 px -0.40707 5 1 px -0.45942
|
|
1.3 2.00000 -11.23643 1 1 s 1.00063
|
|
2.3 2.00000 -11.20737 3 1 s 1.00012
|
|
3.3 2.00000 -0.97060 1 2 s 0.77564 3 2 s 0.42061 5 1 py 0.28100 7 1 s 0.31431
|
|
7 3 s -0.26947
|
|
4.3 2.00000 -0.76314 1 4 s 0.40224 1 1 pz 0.46123 3 2 s -0.56668 3 1 py -0.26114
|
|
5 1 py 0.38020 9 1 s -0.46746 9 3 s 0.34517
|
|
5.3 2.00000 -0.57280 1 1 py 0.68278 5 1 py -0.47090 7 1 s 0.70045 7 3 s -0.43879
|
|
6.3 2.00000 -0.54847 1 4 s -0.25027 1 1 pz -0.51725 3 4 s -0.29220 3 5 s -0.33375
|
|
3 1 pz 0.64588 9 1 s -0.66506 9 3 s 0.35468
|
|
1.4 1.48698 -0.23166 1 1 px 0.77230 3 1 px 0.45009
|
|
2.4 0.09688 0.28285 1 1 px -0.61625 3 1 px 1.05148 3 3 px 0.26347
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
220 20 0.96310185
|
|
222 00 -0.15228798
|
|
200 22 -0.08505260
|
|
2ab ba -0.07848017
|
|
2ba ab -0.07848017
|
|
220 02 -0.06708568
|
|
202 20 -0.05638046
|
|
2ba ba 0.05389207
|
|
2ab ab 0.05389207
|
|
|
|
Energy: -208.93149677
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
22a a0 0.93786116
|
|
2a0 2a 0.22171363
|
|
a20 2a 0.12854771
|
|
20a a2 -0.11274804
|
|
22a 0a -0.09258721
|
|
20a 2a 0.08682941
|
|
2a2 0a -0.08077305
|
|
2a0 a2 -0.06686717
|
|
2a2 a0 0.05816792
|
|
a22 a0 0.05544642
|
|
|
|
Energy: -208.77560053
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2310.61 500 700 610 900 950 970 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 * 46.08 8.21 37.75 0.01
|
|
REAL TIME * 53.49 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: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 25 conf 28 CSFs
|
|
N elec internal: 1170 conf 1725 CSFs
|
|
N-1 el internal: 2151 conf 5475 CSFs
|
|
N-2 el internal: 1930 conf 7815 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
|
Number of external orbitals: 325 ( 113 59 102 51 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 3.44 sec, npass= 1 Memory used: 4.06 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -208.93149677
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.31D-02
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 5475
|
|
|
|
Number of internal configurations: 679
|
|
Number of singly external configurations: 351069
|
|
Number of doubly external configurations: 3008001
|
|
Total number of contracted configurations: 3359749
|
|
Total number of uncontracted configurations: 109445356
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.13D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70869285
|
|
Zeroth-order valence energy: -17.88982671
|
|
Zeroth-order total energy: -108.32294360
|
|
First-order energy: -100.60855317
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 315097 words, CPU-time: 0.01 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.04565975 -0.01369792 -208.94519470 -0.01369792 -0.74806744 0.46D-01 0.16D+00 5.06
|
|
2 1 1 1.20406847 -0.80866041 -209.74015718 -0.79496249 0.00102366 0.64D-04 0.13D-03 5.48
|
|
3 1 1 1.20351248 -0.80896544 -209.74046222 -0.00030503 -0.00033885 0.86D-06 0.19D-06 5.92
|
|
4 1 1 1.20358801 -0.80899026 -209.74048704 -0.00002482 0.00000580 0.17D-08 0.47D-08 6.35
|
|
5 1 1 1.20358703 -0.80898997 -209.74048674 0.00000029 -0.00000170 0.54D-10 0.11D-10 6.77
|
|
6 1 1 1.20358729 -0.80899004 -209.74048682 -0.00000008 0.00000004 0.17D-12 0.41D-12 7.19
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.20358729 -0.74791386 -209.67941063
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00194611 0.00087135
|
|
Space S -0.10962415 0.04470092
|
|
Space P -0.63634359 0.15801502
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.4%
|
|
S 1.9% 1.3%
|
|
P 0.3% 19.1% 5.1%
|
|
|
|
Initialization: 69.3%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 7.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00087135 gnorms= 0.04470092 gnormp= 0.15801502 gnorm= 1.20358729
|
|
ecorri= -0.00194611 ecorrs= -0.10962415 ecorrp= -0.63634359 ecorr= -0.80899004
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222220222220 0.9631018
|
|
222222222222200 -0.1522881
|
|
2222222/\2222/\ 0.1323721
|
|
222222200222222 -0.0850523
|
|
222222/2/2222\\ 0.0750343
|
|
222222220222202 -0.0670854
|
|
222222202222220 -0.0563805
|
|
|
|
|
|
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 0.00087135 -0.00194611 0.80477995
|
|
Singles 0.04470092 -0.10962415 -0.23715256
|
|
Pairs 0.15801502 -0.63634358 -1.37661743
|
|
Total 1.20358729 -0.74791383 -0.80899004
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.93149677
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 209.19875233
|
|
One electron energy -600.89094224
|
|
Two electron energy 229.87487947
|
|
Virial quotient -1.00258957
|
|
Correlation energy -0.80899004
|
|
!RSPT2 STATE 1.1 Energy -209.740486817418
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.66348363
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.68629671
|
|
|
|
!RSPT expec <1.1|H|1.1> -209.619048782406
|
|
|
|
Correlation energy -0.82752885
|
|
!RSPT3 STATE 1.1 Energy -209.759025622577
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2310.61 500 700 610 900 950 970 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 * 68.53 22.45 8.21 37.75 0.01
|
|
REAL TIME * 77.20 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: 3 Triplet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 4
|
|
Maximum number of spin couplings: 28
|
|
|
|
Reference space: 20 conf 24 CSFs
|
|
N elec internal: 1110 conf 2220 CSFs
|
|
N-1 el internal: 2151 conf 8799 CSFs
|
|
N-2 el internal: 1624 conf 13564 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
|
Number of external orbitals: 325 ( 113 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: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -208.77560053
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-02
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 8799
|
|
|
|
Number of internal configurations: 870
|
|
Number of singly external configurations: 560055
|
|
Number of doubly external configurations: 3008001
|
|
Total number of contracted configurations: 3568926
|
|
Total number of uncontracted configurations: 190082977
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.13D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70869285
|
|
Zeroth-order valence energy: -17.38877373
|
|
Zeroth-order total energy: -107.82189063
|
|
First-order energy: -100.95370990
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 647816 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 321222 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 1.04381680 -0.01314504 -208.78874557 -0.01314504 -0.74466975 0.44D-01 0.16D+00 0.21
|
|
2 1 1 1.20778586 -0.80662567 -209.58222620 -0.79348063 0.00052825 0.65D-04 0.92D-04 0.80
|
|
3 1 1 1.20741567 -0.80686657 -209.58246711 -0.00024091 -0.00023335 0.75D-06 0.22D-06 1.40
|
|
4 1 1 1.20749359 -0.80689165 -209.58249218 -0.00002508 0.00000249 0.33D-08 0.43D-08 2.00
|
|
5 1 1 1.20749347 -0.80689162 -209.58249215 0.00000004 -0.00000125 0.76D-10 0.26D-10 2.60
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.20749347 -0.74464358 -209.52024411
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00159057 0.00076156
|
|
Space S -0.09650107 0.04339322
|
|
Space P -0.64655193 0.16333868
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.2%
|
|
S 6.5% 6.5%
|
|
P 1.2% 63.1% 11.9%
|
|
|
|
Initialization: 4.6%
|
|
Other: 5.0%
|
|
|
|
Total CPU: 2.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00076156 gnorms= 0.04339322 gnormp= 0.16333868 gnorm= 1.20749347
|
|
ecorri= -0.00159057 ecorrs= -0.09650107 ecorrp= -0.64655193 ecorr= -0.80689162
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/2222/0 0.9378611
|
|
2222222/022222/ 0.2217138
|
|
222222/2022222/ 0.1285476
|
|
22222220/2222/2 -0.1127480
|
|
22222222/22220/ -0.0925871
|
|
22222220/22222/ 0.0868294
|
|
2222222/222220/ -0.0807734
|
|
2222222/02222/2 -0.0668671
|
|
222222/\/2222/2 0.0592853
|
|
2222222/22222/0 0.0581679
|
|
222222/222222/0 0.0554463
|
|
|
|
|
|
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 0.00076156 -0.00159057 0.80344457
|
|
Singles 0.04339322 -0.09650108 -0.20913606
|
|
Pairs 0.16333868 -0.64655194 -1.40120012
|
|
Total 1.20749347 -0.74464359 -0.80689162
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.77560053
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 209.60595704
|
|
One electron energy -600.73670931
|
|
Two electron energy 229.87864121
|
|
Virial quotient -0.99988805
|
|
Correlation energy -0.80689162
|
|
!RSPT2 STATE 1.3 Energy -209.582492148635
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.36076546
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.91691429
|
|
|
|
!RSPT expec <1.3|H|1.3> -209.454966600440
|
|
|
|
Correlation energy -0.82033034
|
|
!RSPT3 STATE 1.3 Energy -209.595930873888
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2310.61 500 700 610 900 950 970 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 * 88.54 20.01 22.45 8.21 37.75 0.01
|
|
REAL TIME * 98.03 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: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 25 conf 28 CSFs
|
|
N elec internal: 1170 conf 1725 CSFs
|
|
N-1 el internal: 2151 conf 5475 CSFs
|
|
N-2 el internal: 1930 conf 7815 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
|
Number of external orbitals: 325 ( 113 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: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -208.93149677
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.31D-02
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 5475
|
|
|
|
Number of internal configurations: 679
|
|
Number of singly external configurations: 351069
|
|
Number of doubly external configurations: 3008001
|
|
Total number of contracted configurations: 3359749
|
|
Total number of uncontracted configurations: 109445356
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.13D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70869285
|
|
Zeroth-order valence energy: -11.45973351
|
|
Zeroth-order total energy: -101.89285041
|
|
First-order energy: -107.03864637
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 315097 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 1.04375319 -0.01312596 -208.94462273 -0.01312596 -0.74524148 0.44D-01 0.16D+00 0.21
|
|
2 1 1 1.20157133 -0.80519502 -209.73669179 -0.79206906 0.00096418 0.54D-04 0.12D-03 0.64
|
|
3 1 1 1.20105007 -0.80548800 -209.73698477 -0.00029298 -0.00032356 0.77D-06 0.17D-06 1.07
|
|
4 1 1 1.20112056 -0.80551115 -209.73700792 -0.00002315 0.00000530 0.15D-08 0.41D-08 1.51
|
|
5 1 1 1.20111970 -0.80551089 -209.73700766 0.00000026 -0.00000157 0.44D-10 0.10D-10 1.93
|
|
6 1 1 1.20111994 -0.80551096 -209.73700773 -0.00000007 0.00000003 0.14D-12 0.33D-12 2.36
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.20111994 -0.74517497 -209.67667175
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00191173 0.00083817
|
|
Space S -0.10780710 0.04291680
|
|
Space P -0.63545615 0.15736498
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.3%
|
|
S 5.1% 4.2%
|
|
P 0.8% 59.3% 16.5%
|
|
|
|
Initialization: 5.5%
|
|
Other: 7.2%
|
|
|
|
Total CPU: 2.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00083817 gnorms= 0.04291680 gnormp= 0.15736498 gnorm= 1.20111994
|
|
ecorri= -0.00191173 ecorrs= -0.10780710 ecorrp= -0.63545615 ecorr= -0.80551096
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222220222220 0.9631018
|
|
222222222222200 -0.1522881
|
|
2222222/\2222/\ 0.1323721
|
|
222222200222222 -0.0850523
|
|
222222/2/2222\\ 0.0750343
|
|
222222220222202 -0.0670854
|
|
222222202222220 -0.0563805
|
|
|
|
|
|
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 0.00083817 -0.00191173 0.80137789
|
|
Singles 0.04291680 -0.10780710 -0.23307223
|
|
Pairs 0.15736498 -0.63545613 -1.37381662
|
|
Total 1.20111994 -0.74517495 -0.80551096
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.93149677
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 209.19810605
|
|
One electron energy -600.90552520
|
|
Two electron energy 229.89294152
|
|
Virial quotient -1.00257604
|
|
Correlation energy -0.80551096
|
|
!RSPT2 STATE 1.1 Energy -209.737007731031
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.66818505
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.69824576
|
|
|
|
!RSPT expec <1.1|H|1.1> -209.620299560085
|
|
|
|
Correlation energy -0.82733475
|
|
!RSPT3 STATE 1.1 Energy -209.758831525825
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2310.61 500 700 610 900 950 970 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 * 105.99 17.45 20.01 22.45 8.21 37.75 0.01
|
|
REAL TIME * 116.34 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: 3 Triplet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 4
|
|
Maximum number of spin couplings: 28
|
|
|
|
Reference space: 20 conf 24 CSFs
|
|
N elec internal: 1110 conf 2220 CSFs
|
|
N-1 el internal: 2151 conf 8799 CSFs
|
|
N-2 el internal: 1624 conf 13564 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 5 ( 0 3 0 2 )
|
|
Number of external orbitals: 325 ( 113 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: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -208.77560053
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-02
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 8799
|
|
|
|
Number of internal configurations: 870
|
|
Number of singly external configurations: 560055
|
|
Number of doubly external configurations: 3008001
|
|
Total number of contracted configurations: 3568926
|
|
Total number of uncontracted configurations: 190082977
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.13D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70869285
|
|
Zeroth-order valence energy: -11.20260522
|
|
Zeroth-order total energy: -101.63572212
|
|
First-order energy: -107.13987841
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 647816 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 321222 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 1.03710042 -0.01113012 -208.78673066 -0.01113012 -0.73438065 0.37D-01 0.16D+00 0.20
|
|
2 1 1 1.19789291 -0.79340980 -209.56901033 -0.78227968 0.00049722 0.45D-04 0.75D-04 0.80
|
|
3 1 1 1.19750743 -0.79359688 -209.56919741 -0.00018708 -0.00019875 0.46D-06 0.14D-06 1.40
|
|
4 1 1 1.19757077 -0.79361714 -209.56921768 -0.00002026 0.00000195 0.13D-08 0.23D-08 2.00
|
|
5 1 1 1.19757034 -0.79361701 -209.56921755 0.00000013 -0.00000092 0.26D-10 0.82D-11 2.59
|
|
6 1 1 1.19757058 -0.79361708 -209.56921761 -0.00000007 0.00000001 0.13D-12 0.19D-12 3.18
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.19757058 -0.73434591 -209.50994644
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00149889 0.00067157
|
|
Space S -0.09058190 0.03671047
|
|
Space P -0.64226511 0.16018853
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.9%
|
|
S 6.6% 6.6%
|
|
P 0.6% 64.8% 11.9%
|
|
|
|
Initialization: 3.8%
|
|
Other: 4.7%
|
|
|
|
Total CPU: 3.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00067157 gnorms= 0.03671047 gnormp= 0.16018853 gnorm= 1.19757058
|
|
ecorri= -0.00149889 ecorrs= -0.09058190 ecorrp= -0.64226511 ecorr= -0.79361708
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/2222/0 0.9378611
|
|
2222222/022222/ 0.2217138
|
|
222222/2022222/ 0.1285476
|
|
22222220/2222/2 -0.1127480
|
|
22222222/22220/ -0.0925871
|
|
22222220/22222/ 0.0868294
|
|
2222222/222220/ -0.0807734
|
|
2222222/02222/2 -0.0668671
|
|
222222/\/2222/2 0.0592853
|
|
2222222/22222/0 0.0581679
|
|
222222/222222/0 0.0554463
|
|
|
|
|
|
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 0.00067157 -0.00149889 0.79037733
|
|
Singles 0.03671047 -0.09058190 -0.19578606
|
|
Pairs 0.16018853 -0.64226511 -1.38820836
|
|
Total 1.19757058 -0.73434590 -0.79361708
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.77560053
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 209.60494991
|
|
One electron energy -600.75611198
|
|
Two electron energy 229.91131841
|
|
Virial quotient -0.99982953
|
|
Correlation energy -0.79361708
|
|
!RSPT2 STATE 1.3 Energy -209.569217614874
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.35265842
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.89630960
|
|
|
|
!RSPT expec <1.3|H|1.3> -209.458720175550
|
|
|
|
Correlation energy -0.81808398
|
|
!RSPT3 STATE 1.3 Energy -209.593684512487
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2310.61 500 700 610 900 950 970 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 * 126.52 20.53 17.45 20.01 22.45 8.21 37.75 0.01
|
|
REAL TIME * 137.79 SEC
|
|
DISK USED * 7.54 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -209.593684512487
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-209.59368451 -209.75883153 -209.59593087 -209.75902562 -208.77560053
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|