1208 lines
52 KiB
Plaintext
1208 lines
52 KiB
Plaintext
|
|
Working directory : /state/partition1/1198427/molpro.v7ShNpgT5Y/
|
|
Global scratch directory : /state/partition1/1198427/molpro.v7ShNpgT5Y/
|
|
Wavefunction directory : /home/boggio/wfu/
|
|
Main file repository : /state/partition1/1198427/molpro.v7ShNpgT5Y/
|
|
|
|
id : irsamc
|
|
|
|
Nodes nprocs
|
|
compute-1-4.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
|
|
***,isobutene, CASPT3(4,5)/aug-cc-pVTZ 1A1,2A1 calculation including sigma CC and si
|
|
memory,2000,m
|
|
file,2,isobut_sa2cas5_avtz_a1.wfu
|
|
GEOMTYP=xyz
|
|
BOHR
|
|
GEOMETRY={
|
|
12
|
|
CC3/aug-cc-pVTZ S0 optimised geometry
|
|
C 0.00000000 0.00000000 2.70790758
|
|
C 0.00000000 0.00000000 0.18431282
|
|
C 0.00000000 2.39894572 -1.32482735
|
|
C 0.00000000 -2.39894572 -1.32482735
|
|
H 0.00000000 1.74848405 3.76691310
|
|
H 0.00000000 -1.74848405 3.76691310
|
|
H 0.00000000 4.05897160 -0.10582007
|
|
H 0.00000000 -4.05897160 -0.10582007
|
|
H 1.66026992 2.48337908 -2.55086178
|
|
H -1.66026992 2.48337908 -2.55086178
|
|
H 1.66026992 -2.48337908 -2.55086178
|
|
H -1.66026992 -2.48337908 -2.55086178}
|
|
|
|
BASIS=AVTZ
|
|
|
|
INT
|
|
|
|
{MULTI
|
|
occ,9,4,5,1
|
|
closed,7,1,5,1
|
|
wf,32,1,0
|
|
state,2
|
|
canonical
|
|
print,orbitals,civector}
|
|
|
|
{RS3,shift=0.3
|
|
wf,32,1,0}
|
|
|
|
{RS3,shift=0.3
|
|
wf,32,1,0
|
|
state,1,2}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,32,1,0}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,32,1,0
|
|
state,1,2}
|
|
Commands initialized (810), CPU time= 0.00 sec, 661 directives.
|
|
Default parameters read. Elapsed time= 0.14 sec
|
|
|
|
Checking input...
|
|
Passed
|
|
1
|
|
|
|
|
|
*** PROGRAM SYSTEM MOLPRO ***
|
|
Copyright, TTI GmbH Stuttgart, 2015
|
|
Version 2021.2 linked Jun 2 2021 16:00:59
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
LABEL * isobutene, CASPT3(4,5)/aug-cc-pVTZ 1A1,2A1 calculation including sigma
|
|
64 bit serial version DATE: 07-Feb-22 TIME: 23:21:07
|
|
**********************************************************************************************************************************
|
|
|
|
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 isobut_sa2cas5_avtz_a1.wfu assigned. Implementation=df Size= 24.12 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 = 32.00000000
|
|
_PROGRAM = NEVPT2
|
|
_DMX_SCF = 0.00000000
|
|
_DMY_SCF = 0.00000000
|
|
_DMZ_SCF = -0.22180024
|
|
_HOMO = 2.20000000
|
|
_EHOMO = -0.34366237
|
|
_LUMO = 3.20000000
|
|
_ELUMO = 0.17847878
|
|
_ENERGC = -156.59023585
|
|
_ENERGY = -156.59599775
|
|
_ENERGY_METHOD = NEVPT2
|
|
_ENERGY_BASIS = aug-cc-pVTZ
|
|
_ENUC = 119.98701648
|
|
_IPROC_MPP = 0.00000000
|
|
_IPROC_MPPX = 0.00000000
|
|
_ORBITAL = 2142.20000000
|
|
_STATUS = -1.00000000
|
|
_VERSION = 0.20190010D+07
|
|
_DATE = 04-Oct-19
|
|
_LASTORB = MCSCF
|
|
_MACHINE = 64 bit serial version
|
|
_OUTPUT = /home/boggio/ISOBUTENE/molpro.xml
|
|
_PGROUP = C2v
|
|
_TIME = 22:08:32
|
|
_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) = 6.71331653 6.71331653
|
|
_DMX_NUC(1:2) = 0.00000000 0.00000000
|
|
_DMY_NUC(1:2) = 0.00000000 0.00000000
|
|
_DMZ_NUC(1:2) = -1.42586686 -1.42586686
|
|
_TRDMX = -0.00000000
|
|
_TRDMY = -0.00000000
|
|
_TRDMZ = -0.67576881
|
|
|
|
Geometry written to block 1 of record 700
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
2 10 24.12 500 610 700 1000 520 2100 2140 1001 2141 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RESTART
|
|
CPU TIMES * 0.18 0.02
|
|
REAL TIME * 0.47 SEC
|
|
DISK USED * 35.62 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 H S aug-cc-pVTZ selected for orbital group 2
|
|
Library entry H P aug-cc-pVTZ selected for orbital group 2
|
|
Library entry H D aug-cc-pVTZ selected for orbital group 2
|
|
|
|
|
|
PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
|
|
|
|
Geometry written to block 1 of record 700
|
|
|
|
|
|
Point group C2v
|
|
|
|
|
|
|
|
ATOMIC COORDINATES
|
|
|
|
NR ATOM CHARGE X Y Z
|
|
|
|
1 C 6.00 0.000000000 0.000000000 2.707907580
|
|
2 C 6.00 0.000000000 0.000000000 0.184312820
|
|
3 C 6.00 0.000000000 2.398945720 -1.324827350
|
|
4 C 6.00 0.000000000 -2.398945720 -1.324827350
|
|
5 H 1.00 0.000000000 1.748484050 3.766913100
|
|
6 H 1.00 0.000000000 -1.748484050 3.766913100
|
|
7 H 1.00 0.000000000 4.058971600 -0.105820070
|
|
8 H 1.00 0.000000000 -4.058971600 -0.105820070
|
|
9 H 1.00 1.660269920 2.483379080 -2.550861780
|
|
10 H 1.00 -1.660269920 2.483379080 -2.550861780
|
|
11 H 1.00 1.660269920 -2.483379080 -2.550861780
|
|
12 H 1.00 -1.660269920 -2.483379080 -2.550861780
|
|
|
|
Bond lengths in Bohr (Angstrom)
|
|
|
|
1-2 2.523594760 1-5 2.044184230 1-6 2.044184230 2-3 2.834156774 2-4 2.834156774
|
|
( 1.335428837) ( 1.081735709) ( 1.081735709) ( 1.499771177) ( 1.499771177)
|
|
|
|
3- 7 2.059530206 3- 9 2.065619913 3-10 2.065619913 4- 8 2.059530206 4-11 2.065619913
|
|
( 1.089856450) ( 1.093078984) ( 1.093078984) ( 1.089856450) ( 1.093078984)
|
|
|
|
4-12 2.065619913
|
|
( 1.093078984)
|
|
|
|
Bond angles
|
|
|
|
1-2-3 122.17337201 1-2-4 122.17337201 2-1-5 121.20206038 2-1-6 121.20206038
|
|
|
|
2- 3- 7 111.53566261 2- 3- 9 110.52709632 2- 3-10 110.52709632 2- 4- 8 111.53566261
|
|
|
|
2- 4-11 110.52709632 2- 4-12 110.52709632 3- 2- 4 115.65325598 5- 1- 6 117.59587924
|
|
|
|
7- 3- 9 108.56397418 7- 3-10 108.56397418 8- 4-11 108.56397418 8- 4-12 108.56397418
|
|
|
|
9- 3-10 106.98201889 11- 4-12 106.98201889
|
|
|
|
NUCLEAR CHARGE: 32
|
|
NUMBER OF PRIMITIVE AOS: 484
|
|
NUMBER OF SYMMETRY AOS: 432
|
|
NUMBER OF CONTRACTIONS: 368 ( 123A1 + 75B1 + 107B2 + 63A2 )
|
|
NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
|
|
NUMBER OF OUTER CORE ORBITALS: 4 ( 3A1 + 0B1 + 1B2 + 0A2 )
|
|
NUMBER OF VALENCE ORBITALS: 24 ( 10A1 + 4B1 + 8B2 + 2A2 )
|
|
|
|
|
|
NUCLEAR REPULSION ENERGY 119.98701648
|
|
|
|
|
|
Eigenvalues of metric
|
|
|
|
1 0.491E-05 0.100E-04 0.192E-04 0.400E-04 0.420E-04 0.696E-04 0.740E-04 0.157E-03
|
|
2 0.774E-04 0.572E-03 0.656E-03 0.822E-03 0.107E-02 0.227E-02 0.295E-02 0.369E-02
|
|
3 0.396E-05 0.103E-04 0.164E-04 0.210E-04 0.545E-04 0.105E-03 0.126E-03 0.276E-03
|
|
4 0.568E-04 0.160E-03 0.531E-03 0.755E-03 0.164E-02 0.209E-02 0.301E-02 0.432E-02
|
|
|
|
|
|
Contracted 2-electron integrals neglected if value below 1.0D-12
|
|
AO integral compression algorithm 1 Integral accuracy 1.0D-12
|
|
|
|
3379.298 MB (compressed) written to integral file ( 59.1%)
|
|
|
|
|
|
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 583527744. BUFFER LENGTH: 32768
|
|
NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31999734 RECORD LENGTH: 524288
|
|
|
|
Memory used in sort: 32.56 MW
|
|
|
|
SORT1 READ 714480928. AND WROTE 575282145. INTEGRALS IN 1656 RECORDS. CPU TIME: 18.54 SEC, REAL TIME: 31.99 SEC
|
|
SORT2 READ 575282145. AND WROTE 583527744. INTEGRALS IN 12891 RECORDS. CPU TIME: 22.07 SEC, REAL TIME: 26.73 SEC
|
|
|
|
FILE SIZES: FILE 1: 3412.4 MBYTE, FILE 4: 6945.8 MBYTE, TOTAL: 10358.2 MBYTE
|
|
|
|
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 19 2796.77 500 700 610 900 950 970 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 10 24.12 500 610 700 1000 520 2100 2140 1001 2141 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL INT RESTART
|
|
CPU TIMES * 82.33 82.13 0.02
|
|
REAL TIME * 143.07 SEC
|
|
DISK USED * 9.67 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: 14 ( 7 1 5 1 )
|
|
Number of active orbitals: 5 ( 2 3 0 0 )
|
|
Number of external orbitals: 349 ( 114 71 102 62 )
|
|
|
|
State symmetry 1
|
|
|
|
Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1
|
|
Number of states: 2
|
|
Number of CSFs: 28 (52 determinants, 100 intermediate states)
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state 1.1)
|
|
|
|
Wavefunction dump at record 2141.2
|
|
|
|
Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
|
|
|
|
Weight factors for state symmetry 1: 0.50000 0.50000
|
|
|
|
Number of orbital rotations: 1899 ( 17 closed/active, 1441 closed/virtual, 0 active/active, 441 active/virtual )
|
|
Total number of variables: 2003
|
|
|
|
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 2 0 -156.08208947 -156.08208947 -0.00000000 0.00000001 0.00000000 0.00000000 0.44E-07 10.31
|
|
|
|
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.20E-08)
|
|
Final energy: -156.08208947
|
|
|
|
Molecular orbital coefficients:
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 0.00000 3 1 s -1.00135
|
|
2.1 2.00000 0.00000 2 1 s 0.99928
|
|
3.1 2.00000 0.00000 1 1 s 0.99931
|
|
4.1 2.00000 0.00000 2 2 s 0.40907 3 2 s 0.71752 7 1 s 0.25468 9 1 s 0.39663
|
|
5.1 2.00000 0.00000 1 2 s 0.67449 1 1 pz 0.34061 5 1 s 0.70346 5 3 s -0.30066
|
|
6.1 2.00000 0.00000 2 2 s -0.55334 2 1 pz 0.27992 3 1 py 0.52581 7 1 s 0.41620
|
|
7 3 s -0.25204 9 1 s 0.36149
|
|
7.1 2.00000 0.00000 3 1 pz 0.61084 7 1 s 0.62873 7 3 s -0.28137 9 1 s -0.52473
|
|
8.1 1.00000 0.00000 1 2 s -0.43034 1 1 pz 0.63031 2 2 s -0.42629 2 4 s 0.33274
|
|
2 1 pz -0.63453 2 3 pz 0.39065
|
|
9.1 1.00000 0.00000 1 2 s -0.97975 1 5 s -0.49110 1 1 pz 1.22467 1 2 pz 0.31597
|
|
1 3 pz 0.35364 2 2 s 0.99681 2 4 s 0.76343 2 5 s 0.60206
|
|
2 1 pz 1.23379 2 2 pz 0.26345 5 2 s -0.44008 5 3 s -0.59155
|
|
1.2 2.00000 0.00000 3 1 px 0.63332 9 1 s 0.78099 9 3 s -0.44423
|
|
2.2 1.00000 0.00000 1 1 px 0.60927 2 1 px 0.55780 9 1 s -0.29814
|
|
3.2 1.00000 0.00000 1 3 px 0.45493 1 4 px 0.90791 2 3 d1+ -0.33290 3 4 px -0.66137
|
|
9 4 s 2.55284
|
|
4.2 1.00000 0.00000 1 1 px -1.03091 2 1 px 0.87842 9 4 s 0.49058
|
|
1.3 2.00000 0.00000 3 1 s 1.00041
|
|
2.3 2.00000 0.00000 3 2 s 0.79705 7 1 s 0.37547 9 1 s 0.49674
|
|
3.3 2.00000 0.00000 1 1 py 0.45617 2 1 py 0.33025 3 1 pz 0.45717 5 1 s 0.52591
|
|
5 3 s -0.33397 9 1 s -0.45316 9 3 s 0.25752
|
|
4.3 2.00000 0.00000 1 1 py -0.39221 3 1 py 0.39507 3 1 pz 0.42407 5 1 s -0.48651
|
|
7 1 s 0.63897 7 3 s -0.32587 9 1 s -0.37331
|
|
5.3 2.00000 0.00000 1 1 py 0.32393 2 1 py -0.54422 3 4 s 0.36943 3 1 py 0.55706
|
|
5 1 s 0.49677 7 1 s 0.31944
|
|
1.4 2.00000 0.00000 3 1 px 0.68060 9 1 s 0.85530 9 3 s -0.33888
|
|
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
20 200 0.98118311 0.03144137
|
|
20 ab0 -0.01444124 0.69565926
|
|
20 ba0 0.01444124 -0.69565926
|
|
20 002 -0.14634561 0.03658050
|
|
20 0ba -0.03452378 0.08159204
|
|
20 0ab 0.03452378 -0.08159204
|
|
02 200 -0.05869959 -0.00218347
|
|
ab b0a -0.05309131 0.00336641
|
|
ba a0b -0.05309131 0.00336641
|
|
|
|
Energy: -156.20884108 -155.95533785
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -156.208841079733
|
|
Nuclear energy 119.98701648
|
|
Kinetic energy 156.51489527
|
|
One electron energy -447.89562566
|
|
Two electron energy 171.69976810
|
|
Virial ratio 1.99804457
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.37402061
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.95060331
|
|
|
|
Results for state 2.1
|
|
=====================
|
|
!MCSCF STATE 2.1 Energy -155.955337850646
|
|
Nuclear energy 119.98701648
|
|
Kinetic energy 155.61832322
|
|
One electron energy -442.29886036
|
|
Two electron energy 166.35650603
|
|
Virial ratio 2.00216565
|
|
|
|
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 0.57712872
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.46681881
|
|
|
|
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> -0.374020614875 au = -0.950603314353 Debye
|
|
!MCSCF expec <2.1|DMZ|2.1> 0.577128717806 au = 1.466818806602 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMZ|2.1> -0.675768875431 au = -1.717520658418 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -11.30663 2 1 s 1.00010
|
|
2.1 2.00000 -11.27720 1 1 s 1.00015
|
|
3.1 2.00000 -11.25482 3 1 s -1.00133
|
|
4.1 2.00000 -1.08412 2 2 s 0.45462 3 2 s 0.69349 9 1 s 0.35140
|
|
5.1 2.00000 -0.87799 1 2 s 0.68224 1 1 pz 0.34316 5 1 s 0.70973 5 3 s -0.30519
|
|
6.1 2.00000 -0.73489 2 2 s -0.52518 2 1 pz 0.26527 3 2 s 0.28348 3 1 py 0.51205
|
|
7 1 s 0.41688 9 1 s 0.41866
|
|
7.1 2.00000 -0.60486 3 1 pz 0.60523 3 1 py 0.26069 7 1 s 0.63764 7 3 s -0.28887
|
|
9 1 s -0.52153
|
|
8.1 1.98389 -0.81337 1 2 s -0.42769 1 1 pz 0.62699 2 2 s -0.42898 2 4 s 0.33068
|
|
2 1 pz -0.63787 2 3 pz 0.39018
|
|
9.1 0.01592 0.92534 1 2 s -0.98091 1 5 s -0.49102 1 1 pz 1.22637 1 2 pz 0.31580
|
|
1 3 pz 0.35379 2 2 s 0.99565 2 4 s 0.76432 2 5 s 0.60251
|
|
2 1 pz 1.23207 2 2 pz 0.26362 5 2 s -0.44014 5 3 s -0.59200
|
|
1.2 2.00000 -0.62450 3 1 px 0.63332 9 1 s 0.78099 9 3 s -0.44423
|
|
2.2 1.46230 -0.32283 1 1 px 0.62951 2 1 px 0.54368 9 1 s -0.29369
|
|
3.2 0.50202 0.02586 1 3 px 0.44301 1 4 px 0.89197 2 1 px -0.27605 2 3 d1+ -0.33700
|
|
3 4 px -0.64798 9 4 s 2.50901
|
|
4.2 0.03588 0.26245 1 1 px -1.01736 1 4 px 0.25074 2 1 px 0.87065 9 4 s 0.68450
|
|
1.3 2.00000 -11.25484 3 1 s 1.00041
|
|
2.3 2.00000 -0.98178 2 1 py 0.26741 3 2 s 0.79769 7 1 s 0.36512 9 1 s 0.46743
|
|
3.3 2.00000 -0.67589 1 1 py 0.52098 2 1 py 0.33045 3 1 pz 0.36471 5 1 s 0.60844
|
|
5 3 s -0.36334 9 1 s -0.39938
|
|
4.3 2.00000 -0.56326 1 1 py -0.36371 3 1 pz 0.54742 5 1 s -0.48102 7 1 s 0.56939
|
|
7 3 s -0.29736 9 1 s -0.48195 9 3 s 0.26697
|
|
5.3 2.00000 -0.52777 2 1 py -0.52799 3 4 s 0.37089 3 1 py 0.63185 5 1 s 0.39634
|
|
7 1 s 0.48372
|
|
1.4 2.00000 -0.57103 3 1 px 0.68060 9 1 s 0.85530 9 3 s -0.33888
|
|
|
|
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
|
|
=============================
|
|
|
|
20 200 0.98098918 0.01298533
|
|
20 ba0 0.00242375 -0.69862097
|
|
20 ab0 -0.00242375 0.69862097
|
|
20 002 -0.13994724 0.02442417
|
|
20 0ab 0.04411409 -0.07264390
|
|
20 0ba -0.04411409 0.07264390
|
|
02 200 -0.05867093 -0.00106899
|
|
ab b0a -0.05221093 0.00408759
|
|
ba a0b -0.05221093 0.00408759
|
|
|
|
Energy: -156.20884108 -155.95533785
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2872.35 500 700 610 900 950 970 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 10 24.12 500 610 700 1000 520 2100 2140 1001 2141 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 98.64 16.31 82.13 0.02
|
|
REAL TIME * 162.18 SEC
|
|
DISK USED * 9.67 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: 32
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 25 conf 28 CSFs
|
|
N elec internal: 3030 conf 5575 CSFs
|
|
N-1 el internal: 3285 conf 9570 CSFs
|
|
N-2 el internal: 1690 conf 6905 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 10 ( 4 1 4 1 )
|
|
Number of active orbitals: 5 ( 2 3 0 0 )
|
|
Number of external orbitals: 349 ( 114 71 102 62 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 6.77 sec, npass= 1 Memory used: 4.52 MW
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -156.20884108
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.72D-05
|
|
Number of N-2 electron functions: 224
|
|
Number of N-1 electron functions: 9570
|
|
|
|
Number of internal configurations: 1447
|
|
Number of singly external configurations: 832695
|
|
Number of doubly external configurations: 3434861
|
|
Total number of contracted configurations: 4269003
|
|
Total number of uncontracted configurations: 107715095
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.15D+00 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 119.98701648
|
|
Core energy: -181.53834826
|
|
Zeroth-order valence energy: -15.01058775
|
|
Zeroth-order total energy: -76.56191953
|
|
First-order energy: -79.64692155
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1055943 words, CPU-Time: 0.03 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 370057 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 1.02737263 -0.00821179 -156.21705287 -0.00821179 -0.61069866 0.27D-01 0.15D+00 9.52
|
|
2 1 1 1.17363449 -0.65210183 -156.86094291 -0.64389004 0.00126024 0.71D-03 0.49D-03 10.73
|
|
3 1 1 1.16691029 -0.65265863 -156.86149971 -0.00055680 -0.00131875 0.20D-04 0.10D-04 11.94
|
|
4 1 1 1.16769531 -0.65295483 -156.86179591 -0.00029620 0.00010613 0.75D-06 0.33D-06 13.15
|
|
5 1 1 1.16765984 -0.65294622 -156.86178730 0.00000861 -0.00003756 0.33D-07 0.11D-07 14.36
|
|
6 1 1 1.16767423 -0.65295065 -156.86179173 -0.00000443 0.00000419 0.16D-08 0.49D-09 15.58
|
|
7 1 1 1.16767373 -0.65295047 -156.86179155 0.00000018 -0.00000136 0.90D-10 0.23D-10 16.78
|
|
8 1 1 1.16767412 -0.65295057 -156.86179165 -0.00000010 0.00000018 0.53D-11 0.12D-11 17.99
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.16767412 -0.60264834 -156.81148942
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00415018 0.00195376
|
|
Space S -0.06549770 0.02500879
|
|
Space P -0.53300046 0.14071156
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.7%
|
|
S 3.5% 2.3%
|
|
P 0.3% 31.8% 6.7%
|
|
|
|
Initialization: 51.4%
|
|
Other: 3.3%
|
|
|
|
Total CPU: 18.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00195376 gnorms= 0.02500879 gnormp= 0.14071156 gnorm= 1.16767412
|
|
ecorri= -0.00415018 ecorrs= -0.06549770 ecorrp= -0.53300046 ecorr= -0.65295057
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220220022222 0.9809892
|
|
222220200222222 -0.1399473
|
|
2222/\2/0\22222 0.0829168
|
|
22222020/\22222 0.0623866
|
|
222202220022222 -0.0586709
|
|
|
|
|
|
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 0.00195376 -0.00415018 0.64395730
|
|
Singles 0.02500879 -0.06549765 -0.14192935
|
|
Pairs 0.14071156 -0.53300042 -1.15497853
|
|
Total 1.16767412 -0.60264825 -0.65295057
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -156.20884108
|
|
Nuclear energy 119.98701648
|
|
Kinetic energy 156.61837897
|
|
One electron energy -446.89671219
|
|
Two electron energy 170.04790405
|
|
Virial quotient -1.00155418
|
|
Correlation energy -0.65295057
|
|
!RSPT2 STATE 1.1 Energy -156.861791653775
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.27909976
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.70935436
|
|
|
|
!RSPT expec <1.1|H|1.1> -156.797447452198
|
|
|
|
Correlation energy -0.68730039
|
|
!RSPT3 STATE 1.1 Energy -156.896141474185
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2872.35 500 700 610 900 950 970 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 10 24.12 500 610 700 1000 520 2100 2140 1001 2141 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 152.36 53.71 16.31 82.13 0.02
|
|
REAL TIME * 218.96 SEC
|
|
DISK USED * 9.67 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 32
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 25 conf 28 CSFs
|
|
N elec internal: 3030 conf 5575 CSFs
|
|
N-1 el internal: 3285 conf 9570 CSFs
|
|
N-2 el internal: 1690 conf 6905 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 10 ( 4 1 4 1 )
|
|
Number of active orbitals: 5 ( 2 3 0 0 )
|
|
Number of external orbitals: 349 ( 114 71 102 62 )
|
|
|
|
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
|
|
2 -155.95533785
|
|
1 -156.20884108
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-03
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 9570
|
|
|
|
Number of internal configurations: 1447
|
|
Number of singly external configurations: 832695
|
|
Number of doubly external configurations: 3451178
|
|
Total number of contracted configurations: 4285320
|
|
Total number of uncontracted configurations: 107715095
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.17D+00 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 119.98701648
|
|
Core energy: -181.53834826
|
|
Zeroth-order valence energy: -18.08768632
|
|
Zeroth-order total energy: -79.63901810
|
|
First-order energy: -76.31631975
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1056028 words, CPU-Time: 0.03 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 370407 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.03437440 -0.01031232 -155.96565017 -0.01031232 -0.57543842 0.34D-01 0.13D+00 0.67
|
|
2 1 2 1.16700160 -0.64025007 -156.59558792 -0.62993775 -0.00100596 0.39D-03 0.24D-03 1.91
|
|
3 1 2 1.17306911 -0.64384681 -156.59918466 -0.00359674 -0.00087360 0.10D-04 0.37D-05 3.14
|
|
4 1 2 1.17355848 -0.64403198 -156.59936983 -0.00018517 -0.00003891 0.37D-06 0.15D-06 4.37
|
|
5 1 2 1.17362619 -0.64405371 -156.59939156 -0.00002172 -0.00002164 0.20D-07 0.69D-08 5.61
|
|
6 1 2 1.17363681 -0.64405700 -156.59939485 -0.00000329 -0.00000179 0.11D-08 0.41D-09 6.85
|
|
7 1 2 1.17363925 -0.64405769 -156.59939554 -0.00000069 -0.00000078 0.73D-10 0.27D-10 8.08
|
|
8 1 2 1.17363970 -0.64405781 -156.59939566 -0.00000012 -0.00000009 0.51D-11 0.19D-11 9.32
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 2 1.17363970 -0.59196590 -156.54730375
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00657028 0.00375038
|
|
Space S -0.07910295 0.03477672
|
|
Space P -0.50629267 0.13511260
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.7%
|
|
S 8.3% 4.5%
|
|
P 0.6% 61.6% 13.0%
|
|
|
|
Initialization: 2.9%
|
|
Other: 6.4%
|
|
|
|
Total CPU: 9.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00375038 gnorms= 0.03477672 gnormp= 0.13511260 gnorm= 1.17363970
|
|
ecorri= -0.00657028 ecorrs= -0.07910295 ecorrp= -0.50629267 ecorr= -0.64405781
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202/\022222 0.9879993
|
|
22222020/\22222 -0.1027330
|
|
2222/\20/\22222 0.0729141
|
|
2222022/\022222 -0.0607399
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00375038 -0.00657027 0.62976082
|
|
Singles 0.03477672 -0.07910291 -0.17212769
|
|
Pairs 0.13511260 -0.50629263 -1.10169094
|
|
Total 1.17363970 -0.59196582 -0.64405781
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -155.95533785
|
|
Nuclear energy 119.98701648
|
|
Kinetic energy 156.25545448
|
|
One electron energy -442.68217310
|
|
Two electron energy 166.09576096
|
|
Virial quotient -1.00220115
|
|
Correlation energy -0.64405781
|
|
!RSPT2 STATE 2.1 Energy -156.599395661267
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.50807948
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.29132465
|
|
|
|
!RSPT expec <2.1|H|2.1> -156.532085770601
|
|
|
|
Correlation energy -0.67689429
|
|
!RSPT3 STATE 2.1 Energy -156.632232145253
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2872.35 500 700 610 900 950 970 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 10 24.12 500 610 700 1000 520 2100 2140 1001 2141 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 197.70 45.33 53.71 16.31 82.13 0.02
|
|
REAL TIME * 266.40 SEC
|
|
DISK USED * 9.67 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: 32
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 25 conf 28 CSFs
|
|
N elec internal: 3030 conf 5575 CSFs
|
|
N-1 el internal: 3285 conf 9570 CSFs
|
|
N-2 el internal: 1690 conf 6905 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 10 ( 4 1 4 1 )
|
|
Number of active orbitals: 5 ( 2 3 0 0 )
|
|
Number of external orbitals: 349 ( 114 71 102 62 )
|
|
|
|
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 -156.20884108
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.72D-05
|
|
Number of N-2 electron functions: 224
|
|
Number of N-1 electron functions: 9570
|
|
|
|
Number of internal configurations: 1447
|
|
Number of singly external configurations: 832695
|
|
Number of doubly external configurations: 3434861
|
|
Total number of contracted configurations: 4269003
|
|
Total number of uncontracted configurations: 107715095
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.15D+00 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 119.98701648
|
|
Core energy: -181.53834826
|
|
Zeroth-order valence energy: -9.04722131
|
|
Zeroth-order total energy: -70.59855309
|
|
First-order energy: -85.61028799
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1055943 words, CPU-Time: 0.03 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 370057 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 1.02456839 -0.00737052 -156.21621160 -0.00737052 -0.60823630 0.25D-01 0.15D+00 0.53
|
|
2 1 1 1.17134372 -0.64962435 -156.85846543 -0.64225383 0.00089090 0.52D-03 0.46D-03 1.74
|
|
3 1 1 1.16473625 -0.65004269 -156.85888377 -0.00041835 -0.00121397 0.14D-04 0.82D-05 2.95
|
|
4 1 1 1.16547565 -0.65031741 -156.85915849 -0.00027472 0.00008524 0.44D-06 0.27D-06 4.16
|
|
5 1 1 1.16545090 -0.65031166 -156.85915274 0.00000575 -0.00003297 0.18D-07 0.87D-08 5.37
|
|
6 1 1 1.16546280 -0.65031533 -156.85915641 -0.00000367 0.00000323 0.75D-09 0.38D-09 6.58
|
|
7 1 1 1.16546276 -0.65031529 -156.85915637 0.00000004 -0.00000114 0.37D-10 0.16D-10 7.79
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.16546276 -0.60067646 -156.80951754
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00401005 0.00178793
|
|
Space S -0.06390390 0.02312679
|
|
Space P -0.53276251 0.14054804
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.7%
|
|
S 6.9% 4.6%
|
|
P 0.8% 63.0% 13.2%
|
|
|
|
Initialization: 3.2%
|
|
Other: 6.5%
|
|
|
|
Total CPU: 7.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00178793 gnorms= 0.02312679 gnormp= 0.14054804 gnorm= 1.16546276
|
|
ecorri= -0.00401005 ecorrs= -0.06390390 ecorrp= -0.53276251 ecorr= -0.65031529
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220220022222 0.9809892
|
|
222220200222222 -0.1399473
|
|
2222/\2/0\22222 0.0829168
|
|
22222020/\22222 0.0623866
|
|
222202220022222 -0.0586709
|
|
|
|
|
|
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 0.00178793 -0.00401003 0.64163255
|
|
Singles 0.02312679 -0.06390395 -0.13836966
|
|
Pairs 0.14054804 -0.53276259 -1.15357819
|
|
Total 1.16546276 -0.60067656 -0.65031529
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -156.20884108
|
|
Nuclear energy 119.98701648
|
|
Kinetic energy 156.65600798
|
|
One electron energy -447.00851487
|
|
Two electron energy 170.16234201
|
|
Virial quotient -1.00129678
|
|
Correlation energy -0.65031529
|
|
!RSPT2 STATE 1.1 Energy -156.859156371835
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.29536325
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.75068933
|
|
|
|
!RSPT expec <1.1|H|1.1> -156.798178171542
|
|
|
|
Correlation energy -0.68685066
|
|
!RSPT3 STATE 1.1 Energy -156.895691736776
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2872.35 500 700 610 900 950 970 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 10 24.12 500 610 700 1000 520 2100 2140 1001 2141 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 241.24 43.54 45.33 53.71 16.31 82.13 0.02
|
|
REAL TIME * 311.95 SEC
|
|
DISK USED * 9.67 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 32
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 25 conf 28 CSFs
|
|
N elec internal: 3030 conf 5575 CSFs
|
|
N-1 el internal: 3285 conf 9570 CSFs
|
|
N-2 el internal: 1690 conf 6905 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 10 ( 4 1 4 1 )
|
|
Number of active orbitals: 5 ( 2 3 0 0 )
|
|
Number of external orbitals: 349 ( 114 71 102 62 )
|
|
|
|
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
|
|
2 -155.95533785
|
|
1 -156.20884108
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-03
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 9570
|
|
|
|
Number of internal configurations: 1447
|
|
Number of singly external configurations: 832695
|
|
Number of doubly external configurations: 3451178
|
|
Total number of contracted configurations: 4285320
|
|
Total number of uncontracted configurations: 107715095
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.17D+00 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 119.98701648
|
|
Core energy: -181.53834826
|
|
Zeroth-order valence energy: -12.34995793
|
|
Zeroth-order total energy: -73.90128972
|
|
First-order energy: -82.05404814
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1056028 words, CPU-Time: 0.02 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 370407 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.02872759 -0.00861828 -155.96395613 -0.00861828 -0.56897907 0.29D-01 0.13D+00 0.67
|
|
2 1 2 1.15932846 -0.63123423 -156.58657208 -0.62261595 -0.00115428 0.29D-03 0.21D-03 1.91
|
|
3 1 2 1.16513360 -0.63460458 -156.58994243 -0.00337035 -0.00078065 0.70D-05 0.31D-05 3.13
|
|
4 1 2 1.16558458 -0.63477286 -156.59011071 -0.00016828 -0.00004034 0.21D-06 0.11D-06 4.37
|
|
5 1 2 1.16564068 -0.63479080 -156.59012865 -0.00001794 -0.00001814 0.92D-08 0.43D-08 5.61
|
|
6 1 2 1.16564934 -0.63479348 -156.59013133 -0.00000268 -0.00000171 0.43D-09 0.21D-09 6.84
|
|
7 1 2 1.16565107 -0.63479396 -156.59013182 -0.00000048 -0.00000060 0.23D-10 0.11D-10 8.07
|
|
8 1 2 1.16565139 -0.63479405 -156.59013190 -0.00000008 -0.00000008 0.14D-11 0.66D-12 9.31
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 2 1.16565139 -0.58509863 -156.54043648
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00603389 0.00298698
|
|
Space S -0.07468994 0.02938056
|
|
Space P -0.50437480 0.13328385
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.7%
|
|
S 8.2% 4.5%
|
|
P 0.8% 61.7% 13.1%
|
|
|
|
Initialization: 2.8%
|
|
Other: 6.3%
|
|
|
|
Total CPU: 9.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00298698 gnorms= 0.02938056 gnormp= 0.13328385 gnorm= 1.16565139
|
|
ecorri= -0.00603389 ecorrs= -0.07468994 ecorrp= -0.50437480 ecorr= -0.63479405
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202/\022222 0.9879993
|
|
22222020/\22222 -0.1027330
|
|
2222/\20/\22222 0.0729141
|
|
2222022/\022222 -0.0607399
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00298698 -0.00603388 0.62170123
|
|
Singles 0.02938056 -0.07468991 -0.16206744
|
|
Pairs 0.13328385 -0.50437478 -1.09442784
|
|
Total 1.16565139 -0.58509857 -0.63479405
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -155.95533785
|
|
Nuclear energy 119.98701648
|
|
Kinetic energy 156.21416916
|
|
One electron energy -442.57417285
|
|
Two electron energy 165.99702447
|
|
Virial quotient -1.00240671
|
|
Correlation energy -0.63479405
|
|
!RSPT2 STATE 2.1 Energy -156.590131898303
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.50616731
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.28646470
|
|
|
|
!RSPT expec <2.1|H|2.1> -156.533671004382
|
|
|
|
Correlation energy -0.67413487
|
|
!RSPT3 STATE 2.1 Energy -156.629472720571
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2872.35 500 700 610 900 950 970 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 10 24.12 500 610 700 1000 520 2100 2140 1001 2141 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 286.63 45.38 43.54 45.33 53.71 16.31 82.13 0.02
|
|
REAL TIME * 359.39 SEC
|
|
DISK USED * 9.67 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -156.629472720571
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-156.62947272 -156.89569174 -156.63223215 -156.89614147 -155.95533785
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|