1278 lines
54 KiB
Plaintext
1278 lines
54 KiB
Plaintext
|
|
Working directory : /state/partition2/1196539/molpro.33kbbZBDeR/
|
|
Global scratch directory : /state/partition2/1196539/molpro.33kbbZBDeR/
|
|
Wavefunction directory : /home/boggio/wfu/
|
|
Main file repository : /state/partition2/1196539/molpro.33kbbZBDeR/
|
|
|
|
id : irsamc
|
|
|
|
Nodes nprocs
|
|
compute-14-5.local 1
|
|
GA implementation: MPI file
|
|
GA implementation (serial work in mppx): MPI file
|
|
|
|
Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
|
|
default implementation of scratch files=df
|
|
|
|
|
|
Variables initialized (1009), CPU time= 0.00 sec
|
|
***,pyrimidine, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1B2 calculation
|
|
memory,2000,m
|
|
file,2,pyrim_sa2cas6_avtz_3b2.wfu
|
|
GEOMTYP=xyz
|
|
BOHR
|
|
GEOMETRY={
|
|
10
|
|
CC3/aug-cc-pVTZ S0 optimised geometry
|
|
C 0.00000000 0.00000000 2.41518350
|
|
C 0.00000000 -0.00000000 -2.60410885
|
|
C 0.00000000 2.23272561 -1.22869402
|
|
C 0.00000000 -2.23272561 -1.22869402
|
|
N 0.00000000 2.26214196 1.29619742
|
|
N 0.00000000 -2.26214196 1.29619742
|
|
H 0.00000000 0.00000000 4.45780256
|
|
H 0.00000000 0.00000000 -4.64120942
|
|
H 0.00000000 4.05149341 -2.16351748
|
|
H 0.00000000 -4.05149341 -2.16351748}
|
|
|
|
BASIS=AVTZ
|
|
|
|
INT
|
|
|
|
{MULTI
|
|
occ,11,4,7,2
|
|
closed,11,0,7,0
|
|
wf,42,1,0
|
|
wf,42,3,2
|
|
canonical
|
|
print,orbitals,civector}
|
|
|
|
{RS3,shift=0.3
|
|
wf,42,1,0}
|
|
|
|
{RS3,shift=0.3
|
|
wf,42,3,2}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,42,1,0}
|
|
|
|
{RS3,shift=0.3,ipea=0.25
|
|
wf,42,3,2}
|
|
Commands initialized (810), CPU time= 0.01 sec, 661 directives.
|
|
Default parameters read. Elapsed time= 0.10 sec
|
|
|
|
Checking input...
|
|
Passed
|
|
1
|
|
|
|
|
|
*** PROGRAM SYSTEM MOLPRO ***
|
|
Copyright, TTI GmbH Stuttgart, 2015
|
|
Version 2021.2 linked Jun 2 2021 16:00:59
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
LABEL * pyrimidine, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1B2 calculation
|
|
64 bit serial version DATE: 27-Jan-22 TIME: 09:16:01
|
|
**********************************************************************************************************************************
|
|
|
|
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 pyrim_sa2cas6_avtz_3b2.wfu assigned. Implementation=df Size= 20.42 MB
|
|
|
|
|
|
PROGRAM * RESTART
|
|
|
|
|
|
Reading variables from file 2
|
|
|
|
_AVOGAD = 0.60221367D+24 1/MOL
|
|
_BOLTZ = 0.00000000
|
|
_EV = 0.03674932
|
|
_ENULL = 0.00000000
|
|
_KJOULE = 0.00038088
|
|
_KJOULE/MOL = 0.00038088
|
|
_CM = 0.00000456
|
|
_CM-1 = 0.00000456
|
|
_DEB2SI = 0.00000000
|
|
_AMU2AU = 1822.88839000
|
|
_KCAL = 0.00159360
|
|
_KCAL/MOL = 0.00159360
|
|
_KELVIN = 0.00000317
|
|
_JOULE = 0.00000000
|
|
_HERTZ = 0.00000000
|
|
_HZ = 0.00000000
|
|
_PLANCK = 0.00000000
|
|
_TOA = 0.52917721
|
|
_TOANG = 0.52917721
|
|
_TOCM = 0.21947463D+06 CM-1
|
|
_TODEBYE = 2.54158000
|
|
_TOE = 0.00000000
|
|
_TOEV = 27.21138505
|
|
_TOHERTZ = 0.65796839D+16 HZ
|
|
_TOHZ = 0.65796839D+16 HZ
|
|
_TOK = 0.31577504D+06 K
|
|
_TOKCAL = 627.50960000
|
|
_TOKELVIN = 0.31577504D+06 K
|
|
_TOKJ = 2625.50000000
|
|
_TOKJOULE = 2625.50000000
|
|
_TOKG = 0.00000000
|
|
_ANG = 1.88972612
|
|
_ANGSTROM = 1.88972612
|
|
_FNUC = 0.00000000
|
|
_BASIS = AVTZ
|
|
_ZUNIT = BOHR
|
|
_NELEC = 42.00000000
|
|
_PROGRAM = MULTI
|
|
_DMX(2) = 0.00000000
|
|
_DMY(2) = 0.00000000
|
|
_DMZ(1:2) = -0.91485988 -0.99907398
|
|
_DMX_SCF = 0.00000000
|
|
_DMY_SCF = 0.00000000
|
|
_DMZ_SCF = -0.90358670
|
|
_HOMO = 2.20000000
|
|
_EHOMO = -0.37562401
|
|
_LUMO = 2.40000000
|
|
_ELUMO = 0.10404063
|
|
_ENERGY(1:2) = -262.85613697 -262.66873029
|
|
_ENERGY_METHOD = MULTI
|
|
_ENERGY_BASIS = aug-cc-pVTZ
|
|
_ENUC = 209.25154022
|
|
_IPROC_MPP = 0.00000000
|
|
_IPROC_MPPX = 0.00000000
|
|
_ORBITAL = 2141.20000000
|
|
_STATUS = 1.00000000
|
|
_VERSION = 0.20190010D+07
|
|
_DATE = 22-Nov-19
|
|
_LASTORB = MCSCF
|
|
_MACHINE = 64 bit serial version
|
|
_OUTPUT = /home/boggio/PYRIMIDINE/molpro.xml
|
|
_PGROUP = C2v
|
|
_TIME = 09:39:23
|
|
_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) = 1.44995570 1.44995570
|
|
_DMX_NUC(1:2) = 0.00000000 0.00000000
|
|
_DMY_NUC(1:2) = 0.00000000 0.00000000
|
|
_DMZ_NUC(1:2) = -2.24155828 -2.24155828
|
|
_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 20.42 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RESTART
|
|
CPU TIMES * 0.13 0.01
|
|
REAL TIME * 0.25 SEC
|
|
DISK USED * 31.91 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 0.000000000 2.415183500
|
|
2 C 6.00 0.000000000 0.000000000 -2.604108850
|
|
3 C 6.00 0.000000000 2.232725610 -1.228694020
|
|
4 C 6.00 0.000000000 -2.232725610 -1.228694020
|
|
5 N 7.00 0.000000000 2.262141960 1.296197420
|
|
6 N 7.00 0.000000000 -2.262141960 1.296197420
|
|
7 H 1.00 0.000000000 0.000000000 4.457802560
|
|
8 H 1.00 0.000000000 0.000000000 -4.641209420
|
|
9 H 1.00 0.000000000 4.051493410 -2.163517480
|
|
10 H 1.00 0.000000000 -4.051493410 -2.163517480
|
|
|
|
Bond lengths in Bohr (Angstrom)
|
|
|
|
1-5 2.523770214 1-6 2.523770214 1-7 2.042619060 2-3 2.622370989 2-4 2.622370989
|
|
( 1.335521683) ( 1.335521683) ( 1.080907457) ( 1.387698966) ( 1.387698966)
|
|
|
|
2- 8 2.037100570 3- 5 2.525062792 3- 9 2.044947728 4- 6 2.525062792 4-10 2.044947728
|
|
( 1.077987198) ( 1.336205686) ( 1.082139735) ( 1.336205686) ( 1.082139735)
|
|
|
|
Bond angles
|
|
|
|
1-5-3 115.65216156 1-6-4 115.65216156 2-3-5 122.30160494 2-3-9 121.16330557
|
|
|
|
2- 4- 6 122.30160494 2- 4-10 121.16330557 3- 2- 4 116.73178332 3- 2- 8 121.63410834
|
|
|
|
4-2-8 121.63410834 5-1-6 127.36068368 5-1-7 116.31965816 5-3-9 116.53508949
|
|
|
|
6- 1- 7 116.31965816 6- 4-10 116.53508949
|
|
|
|
NUCLEAR CHARGE: 42
|
|
NUMBER OF PRIMITIVE AOS: 510
|
|
NUMBER OF SYMMETRY AOS: 448
|
|
NUMBER OF CONTRACTIONS: 368 ( 136A1 + 71B1 + 108B2 + 53A2 )
|
|
NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
|
|
NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 )
|
|
NUMBER OF VALENCE ORBITALS: 28 ( 13A1 + 4B1 + 9B2 + 2A2 )
|
|
|
|
|
|
NUCLEAR REPULSION ENERGY 209.25154022
|
|
|
|
|
|
Eigenvalues of metric
|
|
|
|
1 0.470E-05 0.746E-05 0.133E-04 0.202E-04 0.338E-04 0.402E-04 0.646E-04 0.953E-04
|
|
2 0.416E-03 0.162E-02 0.212E-02 0.307E-02 0.391E-02 0.409E-02 0.593E-02 0.672E-02
|
|
3 0.898E-05 0.152E-04 0.260E-04 0.404E-04 0.103E-03 0.140E-03 0.198E-03 0.273E-03
|
|
4 0.133E-02 0.220E-02 0.263E-02 0.349E-02 0.458E-02 0.849E-02 0.116E-01 0.136E-01
|
|
|
|
|
|
Contracted 2-electron integrals neglected if value below 1.0D-12
|
|
AO integral compression algorithm 1 Integral accuracy 1.0D-12
|
|
|
|
3212.837 MB (compressed) written to integral file ( 58.6%)
|
|
|
|
|
|
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 588135259. BUFFER LENGTH: 32768
|
|
NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31999968 RECORD LENGTH: 524288
|
|
|
|
Memory used in sort: 32.56 MW
|
|
|
|
SORT1 READ 685342345. AND WROTE 574899153. INTEGRALS IN 1655 RECORDS. CPU TIME: 11.81 SEC, REAL TIME: 16.06 SEC
|
|
SORT2 READ 574899153. AND WROTE 588135259. INTEGRALS IN 12256 RECORDS. CPU TIME: 6.70 SEC, REAL TIME: 8.70 SEC
|
|
|
|
FILE SIZES: FILE 1: 3246.0 MBYTE, FILE 4: 6941.6 MBYTE, TOTAL: 10187.6 MBYTE
|
|
|
|
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 19 2776.37 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL INT RESTART
|
|
CPU TIMES * 49.48 49.36 0.01
|
|
REAL TIME * 58.46 SEC
|
|
DISK USED * 9.51 GB
|
|
**********************************************************************************************************************************
|
|
|
|
PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
|
|
D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
|
|
|
|
Number of closed-shell orbitals: 18 ( 11 0 7 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 344 ( 125 67 101 51 )
|
|
|
|
State symmetry 1
|
|
|
|
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
|
|
Number of states: 1
|
|
Number of CSFs: 95 (208 determinants, 400 intermediate states)
|
|
|
|
State symmetry 2
|
|
|
|
Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=3
|
|
Number of states: 1
|
|
Number of CSFs: 96 (112 determinants, 225 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: 2452 ( 0 closed/active, 2082 closed/virtual, 0 active/active, 370 active/virtual )
|
|
Total number of variables: 2772
|
|
|
|
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 -262.76243363 -262.76243363 -0.00000000 0.00000041 0.00000000 0.00000000 0.51E-06 7.24
|
|
|
|
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.15E-10)
|
|
Final energy: -262.76243363
|
|
|
|
Molecular orbital coefficients:
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 0.00000 5 1 s 0.99912
|
|
2.1 2.00000 0.00000 1 1 s 1.00082
|
|
3.1 2.00000 0.00000 3 1 s 0.99637
|
|
4.1 2.00000 0.00000 2 1 s 0.99583
|
|
5.1 2.00000 0.00000 1 2 s 0.42641 2 4 s -0.30867 3 2 s 0.38760 5 2 s 0.65643
|
|
8 3 s 0.30897 9 3 s -0.31410
|
|
6.1 2.00000 0.00000 1 2 s -0.37698 2 2 s 0.61697 3 2 s 0.50637
|
|
7.1 2.00000 0.00000 1 2 s 0.49284 2 2 s 0.41671 3 2 s -0.25697 3 1 pz -0.33650
|
|
5 1 pz 0.36461 7 1 s 0.29731 8 3 s -0.26876
|
|
8.1 2.00000 0.00000 1 1 pz 0.34366 2 1 pz -0.26158 3 1 py 0.46991 5 1 py 0.27364
|
|
7 1 s 0.35635 9 1 s 0.52663
|
|
9.1 2.00000 0.00000 1 1 pz 0.27395 2 1 pz 0.55331 3 2 s 0.31167 5 2 s -0.29623
|
|
7 1 s 0.37000 8 1 s -0.65922
|
|
10.1 2.00000 0.00000 1 1 pz 0.49040 3 1 pz 0.31904 3 1 py -0.30242 5 1 py 0.44697
|
|
7 1 s 0.41935 7 3 s -0.29446 9 1 s -0.53132 9 3 s 0.33440
|
|
11.1 2.00000 0.00000 2 1 pz 0.28666 3 1 pz -0.37484 5 2 s 0.36264 5 1 pz 0.58869
|
|
5 1 py 0.36346 7 1 s -0.36180 8 1 s -0.28562
|
|
1.2 1.00000 0.00000 1 1 px 0.37902 2 1 px 0.26445 3 1 px 0.41036 5 1 px 0.51231
|
|
2.2 1.00000 0.00000 1 1 px -0.43094 2 1 px 0.54259 3 1 px 0.40966 5 1 px -0.33370
|
|
3.2 1.00000 0.00000 1 1 px 0.65254 2 1 px 0.55086 3 1 px -0.47998 5 1 px -0.48319
|
|
4.2 1.00000 0.00000 1 1 px -0.48767 2 1 px 0.55133 3 1 px -0.73880 5 1 px 0.79877
|
|
1.3 2.00000 0.00000 5 1 s 0.99877
|
|
2.3 2.00000 0.00000 3 1 s 1.00049
|
|
3.3 2.00000 0.00000 1 1 py 0.26299 3 2 s 0.45742 5 2 s 0.77563
|
|
4.3 2.00000 0.00000 1 1 py -0.34055 2 1 py 0.32720 3 2 s 0.67079 5 2 s -0.33182
|
|
5 1 pz -0.28222 9 1 s 0.39231
|
|
5.3 2.00000 0.00000 1 1 py -0.40292 2 1 py -0.41703 3 1 pz 0.55396 5 1 py 0.30375
|
|
5 1 pz -0.49248
|
|
6.3 2.00000 0.00000 2 1 py -0.34726 3 4 s 0.28287 3 1 py 0.65046 5 1 pz 0.32157
|
|
9 1 s 0.64643 9 3 s -0.32065
|
|
7.3 2.00000 0.00000 1 1 py -0.30440 2 1 py 0.30336 3 1 py -0.25386 5 2 s 0.25184
|
|
5 1 py 0.74931 5 1 pz 0.27321 9 1 s -0.32211
|
|
1.4 1.00000 0.00000 3 1 px 0.55670 5 1 px 0.66077
|
|
2.4 1.00000 0.00000 3 1 px 0.76109 5 1 px -0.67173
|
|
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
2200 20 0.93949570
|
|
2200 02 -0.14481723
|
|
2020 20 -0.13704207
|
|
2bb0 aa 0.09778599
|
|
2aa0 bb 0.09778599
|
|
2ba0 ba -0.07864572
|
|
2ab0 ab -0.07864572
|
|
a20a bb 0.06531451
|
|
b20b aa 0.06531451
|
|
abba 20 -0.06025646
|
|
baab 20 -0.06025646
|
|
|
|
Energy: -262.85613696
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
2a00 2a 0.82430533
|
|
22a0 a0 0.42145127
|
|
aba0 2a -0.14952058
|
|
2aba a0 -0.13732422
|
|
aaa0 2b 0.11992766
|
|
a200 a2 -0.11395042
|
|
220a 0a -0.10753240
|
|
2aaa b0 0.10461399
|
|
2aab a0 0.07027997
|
|
2a20 0a -0.06274383
|
|
0a20 2a -0.05980298
|
|
baa0 2a 0.05865398
|
|
aa0a b2 0.05844103
|
|
2a02 0a -0.05376102
|
|
|
|
Energy: -262.66873030
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -262.856136957327
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 262.52810314
|
|
One electron energy -769.68620102
|
|
Two electron energy 297.57852384
|
|
Virial ratio 2.00124952
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.91485985
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.32518950
|
|
|
|
Results for state 1.3
|
|
=====================
|
|
!MCSCF STATE 1.3 Energy -262.668730301603
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 262.98227231
|
|
One electron energy -769.55233027
|
|
Two electron energy 297.63205974
|
|
Virial ratio 1.99880774
|
|
|
|
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.99907417
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.53922692
|
|
|
|
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> -0.914859852539 au = -2.325189504015 Debye
|
|
!MCSCF expec <1.3|DMZ|1.3> -0.999074165152 au = -2.539226916668 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.56897 5 1 s 0.99912
|
|
2.1 2.00000 -11.30251 1 1 s 1.00082
|
|
3.1 2.00000 -11.27198 3 1 s 0.99637
|
|
4.1 2.00000 -11.26284 2 1 s 0.99583
|
|
5.1 2.00000 -1.30992 1 2 s 0.42641 2 4 s -0.30867 3 2 s 0.38760 5 2 s 0.65643
|
|
8 3 s 0.30897 9 3 s -0.31410
|
|
6.1 2.00000 -1.07397 1 2 s -0.37698 2 2 s 0.61697 3 2 s 0.50637
|
|
7.1 2.00000 -0.88894 1 2 s 0.49284 2 2 s 0.41671 3 2 s -0.25697 3 1 pz -0.33650
|
|
5 1 pz 0.36461 7 1 s 0.29731 8 3 s -0.26876
|
|
8.1 2.00000 -0.73312 1 1 pz 0.34366 2 1 pz -0.26158 3 1 py 0.46991 5 1 py 0.27364
|
|
7 1 s 0.35635 9 1 s 0.52663
|
|
9.1 2.00000 -0.65785 1 1 pz 0.27395 2 1 pz 0.55331 3 2 s 0.31167 5 2 s -0.29623
|
|
7 1 s 0.37000 8 1 s -0.65922
|
|
10.1 2.00000 -0.58053 1 1 pz 0.49040 3 1 pz 0.31904 3 1 py -0.30242 5 1 py 0.44697
|
|
7 1 s 0.41935 7 3 s -0.29446 9 1 s -0.53132 9 3 s 0.33440
|
|
11.1 2.00000 -0.47367 2 1 pz 0.28666 3 1 pz -0.37484 5 2 s 0.36264 5 1 pz 0.58869
|
|
5 1 py 0.36346 7 1 s -0.36180 8 1 s -0.28562
|
|
1.2 1.93322 -0.55516 1 1 px 0.37058 3 1 px 0.41246 5 1 px 0.52732
|
|
2.2 1.55069 -0.32622 1 1 px -0.42642 2 1 px 0.55166 3 1 px 0.40778 5 1 px -0.32468
|
|
3.2 0.19802 0.11813 1 1 px 0.63898 2 1 px 0.57724 3 1 px -0.50713 5 1 px -0.43540
|
|
4.2 0.05966 0.36861 1 1 px -0.51530 2 1 px 0.52176 3 1 px -0.72030 5 1 px 0.81993
|
|
1.3 2.00000 -15.56900 5 1 s 0.99877
|
|
2.3 2.00000 -11.27191 3 1 s 1.00049
|
|
3.3 2.00000 -1.19158 1 1 py 0.26299 3 2 s 0.45742 5 2 s 0.77563
|
|
4.3 2.00000 -0.89108 1 1 py -0.34055 2 1 py 0.32720 3 2 s 0.67079 5 2 s -0.33182
|
|
5 1 pz -0.28222 9 1 s 0.39231
|
|
5.3 2.00000 -0.69843 1 1 py -0.40292 2 1 py -0.41703 3 1 pz 0.55396 5 1 py 0.30375
|
|
5 1 pz -0.49248
|
|
6.3 2.00000 -0.58780 2 1 py -0.34726 3 4 s 0.28287 3 1 py 0.65046 5 1 pz 0.32157
|
|
9 1 s 0.64643 9 3 s -0.32065
|
|
7.3 2.00000 -0.41509 1 1 py -0.30440 2 1 py 0.30336 3 1 py -0.25386 5 2 s 0.25184
|
|
5 1 py 0.74931 5 1 pz 0.27321 9 1 s -0.32211
|
|
1.4 1.80426 -0.39539 3 1 px 0.53937 5 1 px 0.67577
|
|
2.4 0.45415 0.05549 3 1 px 0.77346 5 1 px -0.65664
|
|
|
|
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
|
|
=============================
|
|
|
|
2200 20 0.93962985
|
|
2200 02 -0.14423105
|
|
2020 20 -0.13778074
|
|
2bb0 aa 0.09780843
|
|
2aa0 bb 0.09780843
|
|
2ab0 ab -0.07924286
|
|
2ba0 ba -0.07924286
|
|
a20a bb 0.06581073
|
|
b20b aa 0.06581073
|
|
baab 20 -0.06031069
|
|
abba 20 -0.06031069
|
|
|
|
Energy: -262.85613696
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
2a00 2a 0.82232946
|
|
22a0 a0 0.42148773
|
|
aba0 2a -0.14923326
|
|
2aba a0 -0.13630606
|
|
aaa0 2b 0.11952503
|
|
a200 a2 -0.11295008
|
|
220a 0a -0.10719196
|
|
2aaa b0 0.10492516
|
|
baa0 2a 0.07431099
|
|
2aab a0 0.07137679
|
|
2a20 0a -0.06140514
|
|
aa0a b2 0.05874964
|
|
0a20 2a -0.05731326
|
|
2a02 0a -0.05499221
|
|
|
|
Energy: -262.66873030
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 62.46 12.98 49.36 0.01
|
|
REAL TIME * 72.54 SEC
|
|
DISK USED * 9.51 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 77 conf 95 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11646 conf 40362 CSFs
|
|
N-2 el internal: 7608 conf 40722 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 344 ( 125 67 101 51 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 4.90 sec, npass= 1 Memory used: 6.38 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.85613696
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.57D-03
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 40362
|
|
|
|
Number of internal configurations: 7705
|
|
Number of singly external configurations: 2617886
|
|
Number of doubly external configurations: 4851392
|
|
Total number of contracted configurations: 7476983
|
|
Total number of uncontracted configurations: 646197163
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.70D-02 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06154777
|
|
Zeroth-order valence energy: -21.56065314
|
|
Zeroth-order total energy: -134.37066069
|
|
First-order energy: -128.48547627
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4067578 words, CPU-Time: 0.10 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 516931 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 1.06559759 -0.01967928 -262.87581624 -0.01967928 -0.87499648 0.66D-01 0.17D+00 8.16
|
|
2 1 1 1.23603612 -0.94737955 -263.80351651 -0.92770027 0.00131104 0.60D-04 0.14D-03 12.68
|
|
3 1 1 1.23541583 -0.94772967 -263.80386663 -0.00035012 -0.00040696 0.76D-06 0.15D-06 17.25
|
|
4 1 1 1.23547067 -0.94774815 -263.80388511 -0.00001848 0.00000484 0.12D-08 0.29D-08 21.77
|
|
5 1 1 1.23546971 -0.94774785 -263.80388480 0.00000030 -0.00000158 0.26D-10 0.61D-11 26.28
|
|
6 1 1 1.23546989 -0.94774789 -263.80388485 -0.00000005 0.00000002 0.78D-13 0.14D-12 30.92
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23546989 -0.87710693 -263.73324388
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00499426 0.00235047
|
|
Space S -0.16274816 0.06448417
|
|
Space P -0.70936450 0.16863525
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.6%
|
|
S 6.6% 3.7%
|
|
P 0.3% 60.1% 2.4%
|
|
|
|
Initialization: 22.9%
|
|
Other: 1.6%
|
|
|
|
Total CPU: 30.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00235047 gnorms= 0.06448417 gnormp= 0.16863525 gnorm= 1.23546989
|
|
ecorri= -0.00499426 ecorrs= -0.16274816 ecorrp= -0.70936450 ecorr= -0.94774789
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222220 0.9396298
|
|
22222222//022222\\ 0.1694089
|
|
222222222002222202 -0.1442309
|
|
222222220202222220 -0.1377813
|
|
2222222/20/22222\\ 0.1139876
|
|
2222222/\/\2222220 0.1022535
|
|
22222222/\022222/\ -0.0606776
|
|
|
|
|
|
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 0.00235047 -0.00499426 0.93695489
|
|
Singles 0.06448417 -0.16274816 -0.35171134
|
|
Pairs 0.16863525 -0.70936449 -1.53299144
|
|
Total 1.23546989 -0.87710691 -0.94774789
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.85613696
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.11760715
|
|
One electron energy -769.22978266
|
|
Two electron energy 296.17435759
|
|
Virial quotient -1.00260825
|
|
Correlation energy -0.94774789
|
|
!RSPT2 STATE 1.1 Energy -263.803884850564
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.91919756
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.33621413
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.637381947210
|
|
|
|
Correlation energy -0.96520465
|
|
!RSPT3 STATE 1.1 Energy -263.821341610245
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 186.60 124.14 12.98 49.36 0.01
|
|
REAL TIME * 199.66 SEC
|
|
DISK USED * 9.51 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: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 64 conf 96 CSFs
|
|
N elec internal: 8407 conf 26691 CSFs
|
|
N-1 el internal: 11334 conf 68646 CSFs
|
|
N-2 el internal: 6545 conf 72377 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 344 ( 125 67 101 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: 11
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.66873030
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.42D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 68646
|
|
|
|
Number of internal configurations: 11611
|
|
Number of singly external configurations: 4430898
|
|
Number of doubly external configurations: 4851392
|
|
Total number of contracted configurations: 9293901
|
|
Total number of uncontracted configurations: 1148076743
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.70D-02 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06154777
|
|
Zeroth-order valence energy: -20.95068470
|
|
Zeroth-order total energy: -133.76069225
|
|
First-order energy: -128.90803805
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4517646 words, CPU-Time: 0.14 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 602388 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 1.07602851 -0.02280855 -262.69153886 -0.02280855 -0.88918982 0.76D-01 0.17D+00 1.95
|
|
2 1 1 1.25133352 -0.96558325 -263.63431355 -0.94277469 0.00123783 0.90D-04 0.15D-03 9.12
|
|
3 1 1 1.25076439 -0.96598361 -263.63471391 -0.00040037 -0.00041029 0.13D-05 0.27D-06 15.95
|
|
4 1 1 1.25084261 -0.96600984 -263.63474014 -0.00002623 0.00000654 0.37D-08 0.67D-08 22.92
|
|
5 1 1 1.25084213 -0.96600972 -263.63474002 0.00000012 -0.00000214 0.11D-09 0.21D-10 30.10
|
|
6 1 1 1.25084251 -0.96600983 -263.63474013 -0.00000011 0.00000004 0.46D-12 0.82D-12 37.54
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.25084251 -0.89075707 -263.55948738
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00453716 0.00226560
|
|
Space S -0.16639527 0.07483867
|
|
Space P -0.71982464 0.17373824
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.2%
|
|
S 7.4% 7.4%
|
|
P 0.2% 77.2% 1.9%
|
|
|
|
Initialization: 1.0%
|
|
Other: 1.6%
|
|
|
|
Total CPU: 37.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00226560 gnorms= 0.07483867 gnormp= 0.17373824 gnorm= 1.25084251
|
|
ecorri= -0.00453716 ecorrs= -0.16639527 ecorrp= -0.71982464 ecorr= -0.96600983
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/00222222/ 0.8223294
|
|
222222222/022222/0 0.4214877
|
|
2222222/\/0222222/ -0.1580696
|
|
2222222///0222222\ 0.1380156
|
|
22222222//\22222/0 0.1302541
|
|
22222222///22222\0 0.1211570
|
|
2222222/20022222/2 -0.1129500
|
|
2222222220/222220/ -0.1071916
|
|
22222222/\/22222/0 -0.0681020
|
|
2222222//0/22222\2 0.0678382
|
|
22222222/20222220/ -0.0614051
|
|
22222220/20222222/ -0.0573137
|
|
22222222/02222220/ -0.0549919
|
|
|
|
|
|
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 0.00226560 -0.00453716 0.95616887
|
|
Singles 0.07483867 -0.16639527 -0.36090528
|
|
Pairs 0.17373824 -0.71982463 -1.56127342
|
|
Total 1.25084251 -0.89075705 -0.96600983
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.66873030
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.49352504
|
|
One electron energy -769.02296278
|
|
Two electron energy 296.13668243
|
|
Virial quotient -1.00053593
|
|
Correlation energy -0.96600983
|
|
!RSPT2 STATE 1.3 Energy -263.634740129974
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.96823447
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.46084536
|
|
|
|
!RSPT expec <1.3|H|1.3> -263.444182972030
|
|
|
|
Correlation energy -0.96996915
|
|
!RSPT3 STATE 1.3 Energy -263.638699454370
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 367.95 181.35 124.14 12.98 49.36 0.01
|
|
REAL TIME * 383.99 SEC
|
|
DISK USED * 9.51 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 77 conf 95 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11646 conf 40362 CSFs
|
|
N-2 el internal: 7608 conf 40722 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 344 ( 125 67 101 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 -262.85613696
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.57D-03
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 40362
|
|
|
|
Number of internal configurations: 7705
|
|
Number of singly external configurations: 2617886
|
|
Number of doubly external configurations: 4851392
|
|
Total number of contracted configurations: 7476983
|
|
Total number of uncontracted configurations: 646197163
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.70D-02 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06154777
|
|
Zeroth-order valence energy: -14.17592489
|
|
Zeroth-order total energy: -126.98593244
|
|
First-order energy: -135.87020451
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4067578 words, CPU-Time: 0.39 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 516931 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 1.06203166 -0.01860950 -262.87474645 -0.01860950 -0.87004879 0.62D-01 0.17D+00 2.23
|
|
2 1 1 1.23159393 -0.94113963 -263.79727659 -0.92253013 0.00125019 0.52D-04 0.13D-03 6.92
|
|
3 1 1 1.23099928 -0.94146637 -263.79760333 -0.00032674 -0.00038301 0.65D-06 0.13D-06 11.29
|
|
4 1 1 1.23105066 -0.94148363 -263.79762058 -0.00001725 0.00000437 0.10D-08 0.24D-08 15.90
|
|
5 1 1 1.23104978 -0.94148335 -263.79762030 0.00000028 -0.00000143 0.20D-10 0.52D-11 20.75
|
|
6 1 1 1.23104994 -0.94148339 -263.79762035 -0.00000004 0.00000002 0.62D-13 0.11D-12 25.60
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23104994 -0.87216841 -263.72830537
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00486709 0.00221411
|
|
Space S -0.15918508 0.06103176
|
|
Space P -0.70811624 0.16780407
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.5%
|
|
S 8.0% 4.5%
|
|
P 0.7% 74.8% 2.9%
|
|
|
|
Initialization: 2.6%
|
|
Other: 1.9%
|
|
|
|
Total CPU: 25.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00221411 gnorms= 0.06103176 gnormp= 0.16780407 gnorm= 1.23104994
|
|
ecorri= -0.00486709 ecorrs= -0.15918508 ecorrp= -0.70811624 ecorr= -0.94148339
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222220 0.9396298
|
|
22222222//022222\\ 0.1694089
|
|
222222222002222202 -0.1442309
|
|
222222220202222220 -0.1377813
|
|
2222222/20/22222\\ 0.1139876
|
|
2222222/\/\2222220 0.1022535
|
|
22222222/\022222/\ -0.0606776
|
|
|
|
|
|
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 0.00221411 -0.00486709 0.93097557
|
|
Singles 0.06103176 -0.15918508 -0.34367241
|
|
Pairs 0.16780407 -0.70811622 -1.52878656
|
|
Total 1.23104994 -0.87216839 -0.94148339
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.85613696
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.11505409
|
|
One electron energy -769.24108642
|
|
Two electron energy 296.19192585
|
|
Virial quotient -1.00259417
|
|
Correlation energy -0.94148339
|
|
!RSPT2 STATE 1.1 Energy -263.797620348107
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.91938003
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.33667790
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.640203925779
|
|
|
|
Correlation energy -0.96522559
|
|
!RSPT3 STATE 1.1 Energy -263.821362544719
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 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 * 491.12 123.17 181.35 124.14 12.98 49.36 0.01
|
|
REAL TIME * 509.36 SEC
|
|
DISK USED * 9.51 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: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 64 conf 96 CSFs
|
|
N elec internal: 8407 conf 26691 CSFs
|
|
N-1 el internal: 11334 conf 68646 CSFs
|
|
N-2 el internal: 6545 conf 72377 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 4 0 2 )
|
|
Number of external orbitals: 344 ( 125 67 101 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: 11
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.66873030
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.42D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 68646
|
|
|
|
Number of internal configurations: 11611
|
|
Number of singly external configurations: 4430898
|
|
Number of doubly external configurations: 4851392
|
|
Total number of contracted configurations: 9293901
|
|
Total number of uncontracted configurations: 1148076743
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.70D-02 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06154777
|
|
Zeroth-order valence energy: -13.85751385
|
|
Zeroth-order total energy: -126.66752141
|
|
First-order energy: -136.00120890
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4517646 words, CPU-Time: 0.14 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 602388 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 1.06264529 -0.01879359 -262.68752389 -0.01879359 -0.87294238 0.63D-01 0.17D+00 1.99
|
|
2 1 1 1.23473060 -0.94445067 -263.61318097 -0.92565708 0.00110853 0.64D-04 0.11D-03 10.09
|
|
3 1 1 1.23417465 -0.94476402 -263.61349433 -0.00031335 -0.00034107 0.74D-06 0.18D-06 17.55
|
|
4 1 1 1.23423933 -0.94478543 -263.61351573 -0.00002141 0.00000478 0.16D-08 0.34D-08 24.87
|
|
5 1 1 1.23423874 -0.94478525 -263.61351555 0.00000019 -0.00000152 0.37D-10 0.86D-11 32.21
|
|
6 1 1 1.23423900 -0.94478532 -263.61351562 -0.00000007 0.00000002 0.11D-12 0.23D-12 40.01
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23423900 -0.87451362 -263.54324392
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00424130 0.00195207
|
|
Space S -0.15521811 0.06174280
|
|
Space P -0.71505422 0.17054413
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.0%
|
|
S 6.9% 7.0%
|
|
P 0.2% 78.4% 1.8%
|
|
|
|
Initialization: 1.0%
|
|
Other: 1.5%
|
|
|
|
Total CPU: 40.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00195207 gnorms= 0.06174280 gnormp= 0.17054413 gnorm= 1.23423900
|
|
ecorri= -0.00424130 ecorrs= -0.15521811 ecorrp= -0.71505422 ecorr= -0.94478532
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/00222222/ 0.8223294
|
|
222222222/022222/0 0.4214877
|
|
2222222/\/0222222/ -0.1580696
|
|
2222222///0222222\ 0.1380156
|
|
22222222//\22222/0 0.1302541
|
|
22222222///22222\0 0.1211570
|
|
2222222/20022222/2 -0.1129500
|
|
2222222220/222220/ -0.1071916
|
|
22222222/\/22222/0 -0.0681020
|
|
2222222//0/22222\2 0.0678382
|
|
22222222/20222220/ -0.0614051
|
|
22222220/20222222/ -0.0573137
|
|
22222222/02222220/ -0.0549919
|
|
|
|
|
|
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 0.00195207 -0.00424129 0.93562109
|
|
Singles 0.06174280 -0.15521810 -0.33538137
|
|
Pairs 0.17054413 -0.71505421 -1.54502504
|
|
Total 1.23423900 -0.87451361 -0.94478532
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.66873030
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.50680590
|
|
One electron energy -769.07933526
|
|
Two electron energy 296.21427941
|
|
Virial quotient -1.00040496
|
|
Correlation energy -0.94478532
|
|
!RSPT2 STATE 1.3 Energy -263.613515623562
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.98062228
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.49232996
|
|
|
|
!RSPT expec <1.3|H|1.3> -263.452895937949
|
|
|
|
Correlation energy -0.96784780
|
|
!RSPT3 STATE 1.3 Energy -263.636578104056
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 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 * 676.87 185.75 123.17 181.35 124.14 12.98 49.36 0.01
|
|
REAL TIME * 697.64 SEC
|
|
DISK USED * 9.51 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -263.636578104056
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-263.63657810 -263.82136254 -263.63869945 -263.82134161 -262.66873030
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|