loos/CASPT3
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity
05156bd1d2
CASPT3/Data/archive/cyclopropenone_cas7pt3_avtz_S0min_sa4_3A1_triplet.out
Pierre-Francois Loos 05156bd1d2 data Martial
2022-03-16 12:56:46 +01:00

2111 lines
90 KiB
Plaintext
Raw Blame History

Working directory : /state/partition1/1197628/molpro.HcIoVMUbwc/
Global scratch directory : /state/partition1/1197628/molpro.HcIoVMUbwc/
Wavefunction directory : /home/boggio/wfu/
Main file repository : /state/partition1/1197628/molpro.HcIoVMUbwc/
id : irsamc
Nodes nprocs
compute-15-1.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
***,cyclopropenone, CASPT3(6,7)/aug-cc-pVTZ calculation of S0 and 3 A1 triplet state
memory,2000,m
file,2,cycloprop_sa4cas7_avtz_3a1.wfu
GEOMTYP=xyz
BOHR
GEOMETRY={
C 0.00000000 1.27491826 -1.86930519
C 0.00000000 -1.27491826 -1.86930519
C 0.00000000 0.00000000 0.51814554
O 0.00000000 0.00000000 2.79326776
H 0.00000000 2.92791371 -3.05679837
H 0.00000000 -2.92791371 -3.05679837}
BASIS=AVTZ
INT
{MULTI
occ,8,4,5,1
closed,8,0,3,0
wf,28,1,0
wf,28,1,2
state,3
canonical
print,orbitals,civector}
{RS3,shift=0.3
wf,28,1,0}
{RS3,shift=0.3
wf,28,1,2}
{RS3,shift=0.3
wf,28,1,2
state,1,2}
{RS3,shift=0.3
wf,28,1,2
state,1,3}
{RS3,shift=0.3,ipea=0.25
wf,28,1,0}
{RS3,shift=0.3,ipea=0.25
wf,28,1,2}
{RS3,shift=0.3,ipea=0.25
wf,28,1,2
state,1,2}
{RS3,shift=0.3,ipea=0.25
wf,28,1,2
state,1,3}
Commands initialized (810), CPU time= 0.01 sec, 661 directives.
Default parameters read. Elapsed time= 0.11 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, TTI GmbH Stuttgart, 2015
Version 2021.2 linked Jun 2 2021 16:00:59
**********************************************************************************************************************************
LABEL * cyclopropenone, CASPT3(6,7)/aug-cc-pVTZ calculation of S0 and 3 A1 tri
64 bit serial version DATE: 03-Feb-22 TIME: 21:48:39
**********************************************************************************************************************************
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 cycloprop_sa4cas7_avtz_3a1.wfu assigned. Implementation=df Size= 36.27 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 = 28.00000000
_PROGRAM = MULTI
_DMX(2:4) = 0.00000000 0.00000000 0.00000000
_DMY(2:4) = 0.00000000 0.00000000 0.00000000
_DMZ(1:4) = -1.64173737 -0.59251436 0.50713434 -0.49528232
_ENERGY(1:4) = -189.63384175 -189.39175674 -189.38673973 -189.33878681
_ENERGY_METHOD = MULTI
_ENERGY_BASIS = aug-cc-pVTZ
_ENUC = 95.53596772
_IPROC_MPP = 0.00000000
_IPROC_MPPX = 0.00000000
_ORBITAL = 2145.20000000
_STATUS = 1.00000000
_VERSION = 0.20190010D+07
_DATE = 07-Aug-19
_LASTORB = MCSCF
_MACHINE = 64 bit serial version
_OUTPUT = /home/boggio/CYCLOPROPENONE/molpro.xml
_PGROUP = C2v
_TIME = 13:06:07
_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
_DMX_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMY_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
_DMZ_CC(1:4) = 6.17213999 6.17213999 6.17213999 6.17213999
_DMX_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
_DMY_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
_DMZ_NUC(1:4) = -3.09024370 -3.09024370 -3.09024370 -3.09024370
_TRDMX(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
_TRDMY(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
_TRDMZ(1:6) = -0.00000000 -0.00000000 -0.34734512 -0.00000000 -0.40863303 -0.09068053
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RESTART
CPU TIMES * 0.13 0.02
REAL TIME * 0.49 SEC
DISK USED * 47.75 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 O S aug-cc-pVTZ selected for orbital group 2
Library entry O P aug-cc-pVTZ selected for orbital group 2
Library entry O D aug-cc-pVTZ selected for orbital group 2
Library entry O 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 1.274918260 -1.869305190
2 C 6.00 0.000000000 -1.274918260 -1.869305190
3 C 6.00 0.000000000 0.000000000 0.518145540
4 O 8.00 0.000000000 0.000000000 2.793267760
5 H 1.00 0.000000000 2.927913710 -3.056798370
6 H 1.00 0.000000000 -2.927913710 -3.056798370
Bond lengths in Bohr (Angstrom)
1-2 2.549836520 1-3 2.706536081 1-5 2.035321599 2-3 2.706536081 2-6 2.035321599
( 1.349315378) ( 1.432237215) ( 1.077045807) ( 1.432237215) ( 1.077045807)
3-4 2.275122220
( 1.203942831)
Bond angles
1-2-3 61.89741755 1-2-6 144.30696217 1-3-2 56.20516489 1-3-4 151.89741755
2-1-3 61.89741755 2-1-5 144.30696217 2-3-4 151.89741755 3-1-5 153.79562028
3-2-6 153.79562028
NUCLEAR CHARGE: 28
NUMBER OF PRIMITIVE AOS: 322
NUMBER OF SYMMETRY AOS: 282
NUMBER OF CONTRACTIONS: 230 ( 84A1 + 45B1 + 68B2 + 33A2 )
NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF OUTER CORE ORBITALS: 4 ( 3A1 + 0B1 + 1B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 18 ( 8A1 + 3B1 + 6B2 + 1A2 )
NUCLEAR REPULSION ENERGY 95.53596772
Eigenvalues of metric
1 0.265E-04 0.293E-04 0.818E-04 0.378E-03 0.510E-03 0.773E-03 0.106E-02 0.123E-02
2 0.915E-03 0.314E-02 0.405E-02 0.104E-01 0.108E-01 0.147E-01 0.247E-01 0.315E-01
3 0.180E-04 0.205E-04 0.668E-04 0.149E-03 0.441E-03 0.651E-03 0.711E-03 0.109E-02
4 0.733E-03 0.407E-02 0.600E-02 0.784E-02 0.119E-01 0.146E-01 0.330E-01 0.495E-01
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
548.667 MB (compressed) written to integral file ( 60.9%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 90461370. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 15995691 RECORD LENGTH: 524288
Memory used in sort: 16.55 MW
SORT1 READ 112642132. AND WROTE 87550509. INTEGRALS IN 255 RECORDS. CPU TIME: 1.25 SEC, REAL TIME: 1.63 SEC
SORT2 READ 87550509. AND WROTE 90461370. INTEGRALS IN 2093 RECORDS. CPU TIME: 1.01 SEC, REAL TIME: 1.26 SEC
FILE SIZES: FILE 1: 579.9 MBYTE, FILE 4: 1069.6 MBYTE, TOTAL: 1649.5 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 468.54 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL INT RESTART
CPU TIMES * 6.73 6.60 0.02
REAL TIME * 8.22 SEC
DISK USED * 1.57 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: 11 ( 8 0 3 0 )
Number of active orbitals: 7 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 32 )
State symmetry 1
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 152 (321 determinants, 1225 intermediate states)
State symmetry 2
Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=1
Number of states: 3
Number of CSFs: 142 (169 determinants, 735 intermediate states)
Molecular orbitals read from record 2145.2 Type=MCSCF/NATURAL (state averaged)
Wavefunction dump at record 2145.2
Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
Weight factors for state symmetry 1: 0.25000
Weight factors for state symmetry 2: 0.25000 0.25000 0.25000
Number of orbital rotations: 1125 ( 6 closed/active, 797 closed/virtual, 0 active/active, 322 active/virtual )
Total number of variables: 1953
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 3 4 0 -189.43778126 -189.43778126 0.00000000 0.00000000 0.00000000 0.00000000 0.98E-10 1.24
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.69E-11)
Final energy: -189.43778126
Molecular orbital coefficients:
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 0.00000 4 1 s 0.99822
2.1 2.00000 0.00000 3 1 s 1.00047
3.1 2.00000 0.00000 1 1 s 1.00005
4.1 2.00000 0.00000 3 2 s 0.43240 3 1 pz 0.26172 4 2 s 0.82148
5.1 2.00000 0.00000 1 2 s 0.75074 1 1 py -0.32473 3 2 s 0.36062 3 1 pz -0.33252
6.1 2.00000 0.00000 1 2 s -0.39204 1 1 pz 0.45833 3 2 s 0.49104 4 2 s -0.30562
4 1 pz -0.38546 5 1 s -0.49906 5 3 s 0.26070
7.1 2.00000 0.00000 1 1 pz 0.26198 1 1 py -0.39126 3 1 pz -0.41846 4 2 s 0.32859
4 1 pz 0.61447 5 1 s -0.45431
8.1 2.00000 0.00000 1 1 pz 0.43953 1 1 py 0.76316 3 1 pz -0.30482 4 1 pz 0.28537
5 1 s 0.34524
1.2 1.00000 0.00000 1 1 px 0.63735 3 1 px 0.49251 4 1 px 0.26122
2.2 1.00000 0.00000 1 1 px 0.43060 4 1 px -0.80190
3.2 1.00000 0.00000 1 1 px -0.37688 3 1 px 0.84908 4 1 px -0.59001
4.2 1.00000 0.00000 1 1 px -0.29255 1 4 px 0.66367 3 4 px 0.35572
1.3 2.00000 0.00000 1 1 s 1.00047
2.3 2.00000 0.00000 1 2 s 0.73456 1 1 py 0.35183 3 1 py 0.26547 5 1 s 0.62229
5 3 s -0.30343
3.3 2.00000 0.00000 1 1 pz 0.56717 3 1 py 0.61125 4 1 py 0.30503 5 1 s -0.48735
5 3 s 0.27247
4.3 1.00000 0.00000 1 4 s -0.29200 1 1 pz -0.36013 4 1 py 0.88598
5.3 1.00000 0.00000 1 4 s 0.28594 1 3 py -0.91694 1 3 pz 0.74804 1 4 py -0.93115
1 4 pz 0.84112 3 4 py 0.49488 5 3 s 1.31250 5 4 s 2.71501
1.4 1.00000 0.00000 1 1 px 1.19866
CI Coefficients of symmetry 1 (Singlet)
=======================================
2200 20 0 0.94248080
2ab0 20 0 -0.15707096
2ba0 20 0 0.15707096
2020 20 0 -0.11265683
0200 20 2 -0.10265158
ba00 20 2 -0.09144857
ab00 20 2 0.09144857
2000 20 2 -0.06571019
ba20 20 0 0.05399674
ab20 20 0 -0.05399674
Energy: -189.63384175
CI Coefficients of symmetry 1 (Triplet)
=======================================
2a0a 20 0 -0.05184903 -0.04013359 0.94729628
2200 aa 0 -0.27442180 0.93208509 0.02413711
2aa0 20 0 0.91886288 0.26786760 0.04898251
a2a0 20 0 -0.18304561 -0.05412944 -0.09567597
a20a 20 0 -0.03464709 -0.01479264 0.15126633
abaa 20 0 -0.03452798 -0.01338575 0.13232193
0aa0 20 2 -0.11802185 -0.03440125 -0.01878203
2ba0 aa 0 0.02969330 -0.11746809 -0.00405352
aaba 20 0 0.01472738 0.00729326 -0.11467638
20aa 20 0 -0.03444489 -0.01295002 0.10139444
0200 aa 2 0.02821878 -0.09588529 -0.00255668
aa00 20 2 0.09508250 0.02696734 0.05153972
0a2a 20 0 0.01404670 0.00645949 -0.09043031
2ab0 aa 0 -0.02801909 0.08891080 0.00090394
a0a0 20 2 0.08521145 0.02469729 0.02027552
0a0a 20 2 -0.00090607 0.00169459 -0.07694457
0220 aa 0 0.01942898 -0.06687655 -0.00161139
ba00 aa 2 0.01852250 -0.06331640 -0.00179896
ab00 aa 2 -0.01836453 0.06086961 0.00142927
aa20 20 0 -0.06061581 -0.01804216 -0.02433807
2020 aa 0 0.01714704 -0.05345607 -0.00157331
Energy: -189.39175674 -189.38673973 -189.33878681
Results for state 1.1 Singlet
=============================
!MCSCF STATE 1.1 Singlet Energy -189.633841747199
Nuclear energy 95.53596772
Kinetic energy 190.00505328
One electron energy -447.36568254
Two electron energy 162.19587308
Virial ratio 1.99804631
!MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -1.64173737
Dipole moment /Debye 0.00000000 0.00000000 -4.17260686
Results for state 1.1 Triplet
=============================
!MCSCF STATE 1.1 Triplet Energy -189.391756744101
Nuclear energy 95.53596772
Kinetic energy 190.08938676
One electron energy -446.33464509
Two electron energy 161.40692063
Virial ratio 1.99632999
!MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -0.59251436
Dipole moment /Debye 0.00000000 0.00000000 -1.50592264
Results for state 2.1 Triplet
=============================
!MCSCF STATE 2.1 Triplet Energy -189.386739727360
Nuclear energy 95.53596772
Kinetic energy 188.66153489
One electron energy -441.44906723
Two electron energy 156.52635978
Virial ratio 2.00384395
!MCSCF STATE 2.1 Triplet Dipole moment 0.00000000 0.00000000 0.50713434
Dipole moment /Debye 0.00000000 0.00000000 1.28892250
Results for state 3.1 Triplet
=============================
!MCSCF STATE 3.1 Triplet Energy -189.338786806477
Nuclear energy 95.53596772
Kinetic energy 188.86634058
One electron energy -441.99911687
Two electron energy 157.12436235
Virial ratio 2.00250148
!MCSCF STATE 3.1 Triplet Dipole moment 0.00000000 0.00000000 -0.49528232
Dipole moment /Debye 0.00000000 0.00000000 -1.25879964
State-averaged charge density matrix saved on record 2145.2 (density set 1)
Expectation values: (only non-zero values are shown)
!MCSCF expec <1.1 Singlet|DMZ|1.1 Singlet> -1.641737366350 au = -4.172606855568 Debye
!MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -0.592514357596 au = -1.505922640979 Debye
!MCSCF expec <2.1 Triplet|DMZ|2.1 Triplet> 0.507134342091 au = 1.288922501172 Debye
!MCSCF expec <3.1 Triplet|DMZ|3.1 Triplet> -0.495282320570 au = -1.258799640314 Debye
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
==========================================
Orbital Occupation Energy Cen Mu Typ Coefficients
1.1 2.00000 -20.68511 4 1 s 0.99822
2.1 2.00000 -11.39181 3 1 s 1.00047
3.1 2.00000 -11.34636 1 1 s 1.00005
4.1 2.00000 -1.49371 3 2 s 0.43240 3 1 pz 0.26172 4 2 s 0.82148
5.1 2.00000 -1.25784 1 2 s 0.75074 1 1 py -0.32473 3 2 s 0.36062 3 1 pz -0.33252
6.1 2.00000 -0.83910 1 2 s -0.39204 1 1 pz 0.45833 3 2 s 0.49104 4 2 s -0.30562
4 1 pz -0.38546 5 1 s -0.49906 5 3 s 0.26070
7.1 2.00000 -0.77725 1 1 pz 0.26198 1 1 py -0.39126 3 1 pz -0.41846 4 2 s 0.32859
4 1 pz 0.61447 5 1 s -0.45431
8.1 2.00000 -0.60679 1 1 pz 0.43953 1 1 py 0.76316 3 1 pz -0.30482 4 1 pz 0.28537
5 1 s 0.34524
1.2 1.86514 -0.61485 1 1 px 0.43626 3 1 px 0.53186 4 1 px 0.54089
2.2 1.53413 -0.41885 1 1 px 0.63180 4 1 px -0.65509
3.2 0.25922 0.05941 1 4 px 0.67144 3 1 px -0.33787 3 4 px 0.28093
4.2 0.29293 0.12366 1 1 px -0.46804 3 1 px 0.78188 4 1 px -0.58984
1.3 2.00000 -11.34480 1 1 s 1.00047
2.3 2.00000 -0.85793 1 2 s 0.73456 1 1 py 0.35183 3 1 py 0.26547 5 1 s 0.62229
5 3 s -0.30343
3.3 2.00000 -0.63497 1 1 pz 0.56717 3 1 py 0.61125 4 1 py 0.30503 5 1 s -0.48735
5 3 s 0.27247
4.3 1.74795 -0.47627 1 4 s -0.29423 1 1 pz -0.36049 4 1 py 0.88697
5.3 0.25158 0.03597 1 4 s 0.28364 1 3 py -0.91524 1 3 pz 0.74733 1 4 py -0.93129
1 4 pz 0.84132 3 4 py 0.49466 5 3 s 1.31118 5 4 s 2.71538
1.4 0.04904 0.14537 1 1 px 1.19866
Canonical orbital dump (state averaged) at molpro section 2145.2 (Orbital set 2)
Reoptimze the CI vectors with pseudo canonical orbitals
CI Coefficients of symmetry 1 (Singlet)
=======================================
2200 20 0 0.93828508
2b0a 20 0 0.15846482
2a0b 20 0 -0.15846482
2000 20 2 -0.13321457
0202 20 0 -0.08417031
ba00 20 2 -0.07908427
ab00 20 2 0.07908427
2002 20 0 -0.06972904
ab02 20 0 -0.05716015
ba02 20 0 0.05716015
2ab0 20 0 0.05103786
2ba0 20 0 -0.05103786
Energy: -189.63384175
CI Coefficients of symmetry 1 (Triplet)
=======================================
2200 aa 0 -0.27505880 0.93437052 0.02418965
2aa0 20 0 -0.38556394 -0.13503627 0.84588118
2a0a 20 0 0.68880071 0.19027892 0.40212999
a20a 20 0 -0.46626760 -0.13459940 -0.18578032
a2a0 20 0 0.20168652 0.06358159 -0.14695932
abaa 20 0 0.04916514 0.01844735 -0.15659115
a00a 20 2 0.11226896 0.03188988 0.05264207
aaab 20 0 0.00864192 0.00016153 0.10488556
aa00 20 2 0.09601449 0.02726413 0.05149693
0aa2 20 0 0.01634871 0.00725799 -0.09508943
2b0a aa 0 0.02380434 -0.09426982 -0.00425182
2000 aa 2 0.02581965 -0.08693724 -0.00226783
0a0a 20 2 -0.07131890 -0.02026110 -0.03236436
2a0b aa 0 -0.02224013 0.06992988 0.00056106
ba00 aa 2 0.01951916 -0.06703390 -0.00191859
ab00 aa 2 -0.01935992 0.06456285 0.00154663
2002 aa 0 0.01943514 -0.06290473 -0.00111797
0202 aa 0 0.01697970 -0.05735509 -0.00153122
aaba 20 0 -0.05526163 -0.01673063 0.00317251
a0a0 20 2 -0.04719876 -0.01534005 0.05384223
aa20 20 0 -0.01086475 -0.00200046 -0.05214828
Energy: -189.39175674 -189.38673973 -189.33878681
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL MULTI INT RESTART
CPU TIMES * 9.07 2.34 6.60 0.02
REAL TIME * 10.72 SEC
DISK USED * 1.57 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: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 127 conf 152 CSFs
N elec internal: 13104 conf 32046 CSFs
N-1 el internal: 11977 conf 43708 CSFs
N-2 el internal: 5299 conf 24864 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 32 )
Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged)
Integral transformation finished. Total CPU: 0.56 sec, npass= 1 Memory used: 1.60 MW
Number of p-space configurations: 5
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.63384175
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 43708
Number of internal configurations: 8298
Number of singly external configurations: 2109920
Number of doubly external configurations: 1112300
Total number of contracted configurations: 3230518
Total number of uncontracted configurations: 150448514
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.70D-01 FXMAX= 0.37D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64294556
Zeroth-order valence energy: -14.19332328
Zeroth-order total energy: -122.30030113
First-order energy: -67.33354062
Diagonal Coupling coefficients finished. Storage: 3421105 words, CPU-Time: 0.05 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 681078 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 1.05555479 -0.01666644 -189.65050818 -0.01666644 -0.61967416 0.56D-01 0.11D+00 1.48
2 1 1 1.16451111 -0.65059600 -190.28443775 -0.63392956 0.00614628 0.85D-03 0.49D-03 2.57
3 1 1 1.15802194 -0.65113132 -190.28497307 -0.00053532 -0.00165643 0.33D-04 0.88D-05 3.65
4 1 1 1.15841811 -0.65130907 -190.28515082 -0.00017775 0.00022938 0.15D-05 0.36D-06 4.73
5 1 1 1.15839138 -0.65130338 -190.28514513 0.00000569 -0.00004774 0.83D-07 0.16D-07 5.80
6 1 1 1.15839468 -0.65130450 -190.28514625 -0.00000112 0.00000925 0.47D-08 0.85D-09 6.88
7 1 1 1.15839447 -0.65130443 -190.28514618 0.00000007 -0.00000203 0.28D-09 0.47D-10 7.95
Energies without level shift correction:
7 1 1 1.15839447 -0.60378609 -190.23762784
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00391218 0.00184681
Space S -0.12433712 0.04921474
Space P -0.47553679 0.10733292
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 5.4%
S 16.0% 9.9%
P 0.3% 51.8% 1.4%
Initialization: 11.6%
Other: 3.6%
Total CPU: 8.0 seconds
=====================================
gnormi= 1.00184681 gnorms= 0.04921474 gnormp= 0.10733292 gnorm= 1.15839447
ecorri= -0.00391218 ecorrs= -0.12433712 ecorrp= -0.47553679 ecorr= -0.65130443
Reference coefficients greater than 0.0500000
=============================================
22222220022200 0.9382851
222222/0\22200 -0.2241031
22222200022202 -0.1332144
22222/\0022202 0.1118423
22222020222200 -0.0841704
22222/\0222200 -0.0808366
222222/\022200 0.0721785
22222200222200 -0.0697289
22222/20\22200 0.0636487
22222220022/\0 0.0599357
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
58 1.4 1.4 15.3 15.3 1 1 1 0.07984025
58 1.4 1.4 12.3 12.3 1 1 1 0.07873107
58 1.4 1.4 12.3 15.3 1 1 1 -0.06661351
29 2.2 2.2 12.3 12.3 1 1 1 0.05652073
29 2.2 2.2 15.3 15.3 1 1 1 0.05650748
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 0.00184681 -0.00391218 0.64286486
Singles 0.04921474 -0.12433747 -0.26824543
Pairs 0.10733292 -0.47553697 -1.02592386
Total 1.15839447 -0.60378662 -0.65130443
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.63384175
Nuclear energy 95.53596772
Kinetic energy 189.92682896
One electron energy -446.35723957
Two electron energy 160.53612567
Virial quotient -1.00188661
Correlation energy -0.65130443
!RSPT2 STATE 1.1 Energy -190.285146177452
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.54747127
Dipole moment /Debye 0.00000000 0.00000000 -3.93302203
!RSPT expec <1.1|H|1.1> -190.204562439702
Correlation energy -0.66112001
!RSPT3 STATE 1.1 Energy -190.294961756737
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 MULTI INT RESTART
CPU TIMES * 41.16 32.08 2.34 6.60 0.02
REAL TIME * 43.37 SEC
DISK USED * 1.57 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 Triplet
Number of electrons: 28
Maximum number of shells: 6
Maximum number of spin couplings: 297
Reference space: 92 conf 142 CSFs
N elec internal: 12600 conf 50302 CSFs
N-1 el internal: 10738 conf 73101 CSFs
N-2 el internal: 4142 conf 42134 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 32 )
Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 14
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.39175674
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 73101
Number of internal configurations: 12722
Number of singly external configurations: 3503934
Number of doubly external configurations: 1112300
Total number of contracted configurations: 4628956
Total number of uncontracted configurations: 254484542
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.11D+00 FXMAX= 0.28D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64294556
Zeroth-order valence energy: -14.03295544
Zeroth-order total energy: -122.13993329
First-order energy: -67.25182345
Diagonal Coupling coefficients finished. Storage: 4826192 words, CPU-Time: 0.06 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 1866169 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 1.05539662 -0.01661899 -189.40837573 -0.01661899 -0.60801895 0.55D-01 0.12D+00 1.15
2 1 1 1.17308698 -0.65046370 -190.04222045 -0.63384471 0.00201835 0.48D-03 0.38D-03 2.69
3 1 1 1.16731900 -0.65019392 -190.04195067 0.00026978 -0.00078638 0.14D-04 0.42D-05 4.21
4 1 1 1.16775280 -0.65034375 -190.04210049 -0.00014983 0.00005328 0.55D-06 0.13D-06 5.75
5 1 1 1.16773308 -0.65033834 -190.04209508 0.00000541 -0.00001289 0.26D-07 0.43D-08 7.27
6 1 1 1.16773727 -0.65033962 -190.04209636 -0.00000128 0.00000144 0.16D-08 0.19D-09 8.79
7 1 1 1.16773725 -0.65033961 -190.04209635 0.00000001 -0.00000036 0.86D-10 0.11D-10 10.30
Energies without level shift correction:
7 1 1 1.16773725 -0.60001843 -189.99177518
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00403437 0.00245063
Space S -0.11643633 0.05277511
Space P -0.47954772 0.11251151
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 7.9%
S 17.2% 21.7%
P 0.2% 46.9% 1.1%
Initialization: 1.7%
Other: 3.5%
Total CPU: 10.3 seconds
=====================================
gnormi= 1.00245063 gnorms= 0.05277511 gnormp= 0.11251151 gnorm= 1.16773725
ecorri= -0.00403437 ecorrs= -0.11643633 ecorrp= -0.47954772 ecorr= -0.65033961
Reference coefficients greater than 0.0500000
=============================================
222222/0/22200 0.6888234
22222/20/22200 -0.4662838
222222//022200 -0.3855807
22222220022//0 -0.2749456
22222/2/022200 0.2016951
22222/00/22202 0.1122741
22222//0022202 0.0960170
222220/0/22202 -0.0713219
22222//\/22200 -0.0641557
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
58 1.4 1.4 12.3 12.3 1 1 1 0.08806589
58 1.4 1.4 15.3 15.3 1 1 1 0.08491206
58 1.4 1.4 12.3 15.3 1 1 1 -0.07330250
58 1.4 1.4 15.3 17.3 1 1 1 -0.05303749
58 1.4 1.4 12.3 17.3 1 1 1 0.05236177
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 0.00245063 -0.00403437 0.64159424
Singles 0.05277511 -0.11643637 -0.25240282
Pairs 0.11251151 -0.47954775 -1.03953103
Total 1.16773725 -0.60001850 -0.65033961
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.39175674
Nuclear energy 95.53596772
Kinetic energy 190.29225326
One electron energy -445.54315802
Two electron energy 159.96509395
Virial quotient -0.99868541
Correlation energy -0.65033961
!RSPT2 STATE 1.1 Energy -190.042096353839
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.51237244
Dipole moment /Debye 0.00000000 0.00000000 -1.30223554
!RSPT expec <1.1|H|1.1> -189.950655885999
Correlation energy -0.65264745
!RSPT3 STATE 1.1 Energy -190.044404195603
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
CPU TIMES * 90.21 49.05 32.08 2.34 6.60 0.02
REAL TIME * 93.13 SEC
DISK USED * 1.57 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 Triplet
Number of electrons: 28
Maximum number of shells: 6
Maximum number of spin couplings: 297
Reference space: 92 conf 142 CSFs
N elec internal: 12600 conf 50302 CSFs
N-1 el internal: 10738 conf 73101 CSFs
N-2 el internal: 4142 conf 42134 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 32 )
Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 14
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -189.38673973
1 -189.39175674
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.60D-05
Number of N-2 electron functions: 196
Number of N-1 electron functions: 73101
Number of internal configurations: 12722
Number of singly external configurations: 3503934
Number of doubly external configurations: 1112300
Total number of contracted configurations: 4628956
Total number of uncontracted configurations: 254484542
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.71D-01 FXMAX= 0.34D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64294556
Zeroth-order valence energy: -17.25531140
Zeroth-order total energy: -125.36228925
First-order energy: -64.02445048
Diagonal Coupling coefficients finished. Storage: 4826192 words, CPU-Time: 0.07 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 1866169 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 1.06130799 -0.01839240 -189.40513212 -0.01839240 -0.57529924 0.61D-01 0.96D-01 1.68
2 1 2 1.16561591 -0.64371812 -190.03045784 -0.62532572 -0.00203168 0.51D-03 0.13D-03 3.22
3 1 2 1.17021716 -0.64638843 -190.03312815 -0.00267031 -0.00085375 0.14D-04 0.13D-05 4.75
4 1 2 1.17050749 -0.64649870 -190.03323843 -0.00011027 -0.00004616 0.12D-05 0.51D-07 6.27
5 1 2 1.17055199 -0.64651311 -190.03325284 -0.00001442 -0.00001838 0.69D-07 0.47D-08 7.80
6 1 2 1.17056039 -0.64651570 -190.03325542 -0.00000258 -0.00000180 0.95D-08 0.25D-09 9.32
7 1 2 1.17056296 -0.64651647 -190.03325620 -0.00000077 -0.00000080 0.64D-09 0.39D-10 10.84
8 1 2 1.17056361 -0.64651666 -190.03325639 -0.00000019 -0.00000011 0.98D-10 0.23D-11 12.36
Energies without level shift correction:
8 1 2 1.17056361 -0.59534758 -189.98208731
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.01081950 0.00730707
Space S -0.14967117 0.06396280
Space P -0.43485691 0.09929374
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 10.9%
S 16.7% 21.1%
P 0.1% 45.6% 0.9%
Initialization: 1.3%
Other: 3.4%
Total CPU: 12.4 seconds
=====================================
gnormi= 1.00730707 gnorms= 0.06396280 gnormp= 0.09929374 gnorm= 1.17056361
ecorri= -0.01081950 ecorrs= -0.14967117 ecorrp= -0.43485691 ecorr= -0.64651666
Reference coefficients greater than 0.0500000
=============================================
22222220022//0 0.9343704
222222/0/22200 0.1902771
222222//022200 -0.1350402
22222/20/22200 -0.1345985
222222/0\22//0 0.1161070
22222/\0022//2 0.0930527
22222200022//2 -0.0869374
22222/2/022200 0.0635822
22222200222//0 -0.0629046
222222/\022//0 -0.0577711
22222020222//0 -0.0573549
Internal coefficients greater than 0.0500000
=============================================
222222/0\2/2/0 0.0600043
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 0.00730707 -0.01081950 0.62301773
Singles 0.06396280 -0.14967109 -0.32507020
Pairs 0.09929374 -0.43485690 -0.94446419
Total 1.17056361 -0.59534749 -0.64651666
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.38673973
Nuclear energy 95.53596772
Kinetic energy 189.44743924
One electron energy -441.70970741
Two electron energy 156.14048331
Virial quotient -1.00309224
Correlation energy -0.64651666
!RSPT2 STATE 2.1 Energy -190.033256389101
Properties without orbital relaxation:
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.42209424
Dipole moment /Debye 0.00000000 0.00000000 1.07278629
!RSPT expec <2.1|H|2.1> -189.939359058630
Correlation energy -0.64687610
!RSPT3 STATE 2.1 Energy -190.033615826476
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 141.29 51.08 49.05 32.08 2.34 6.60 0.02
REAL TIME * 144.99 SEC
DISK USED * 1.57 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: 3
Number of reference states: 1 Roots: 3
Reference symmetry: 1 Triplet
Number of electrons: 28
Maximum number of shells: 6
Maximum number of spin couplings: 297
Reference space: 92 conf 142 CSFs
N elec internal: 12600 conf 50302 CSFs
N-1 el internal: 10738 conf 73101 CSFs
N-2 el internal: 4142 conf 42134 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 32 )
Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 14
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -189.33878681
2 -189.38673973
1 -189.39175674
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 73101
Number of internal configurations: 12722
Number of singly external configurations: 3503934
Number of doubly external configurations: 1112300
Total number of contracted configurations: 4628956
Total number of uncontracted configurations: 254484542
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.91D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64294556
Zeroth-order valence energy: -16.82576339
Zeroth-order total energy: -124.93274124
First-order energy: -64.40604557
Diagonal Coupling coefficients finished. Storage: 4826192 words, CPU-Time: 0.07 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 1866169 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 3 1.04839654 -0.01451896 -189.35330577 -0.01451896 -0.55947895 0.48D-01 0.99D-01 2.34
2 1 3 1.15162515 -0.61746012 -189.95624692 -0.60294116 -0.00153157 0.14D-03 0.11D-03 3.88
3 1 3 1.15527168 -0.61919766 -189.95798446 -0.00173754 -0.00034974 0.15D-05 0.46D-06 5.40
4 1 3 1.15545038 -0.61925550 -189.95804230 -0.00005784 -0.00001955 0.21D-07 0.82D-08 6.93
5 1 3 1.15546041 -0.61925856 -189.95804537 -0.00000307 -0.00000303 0.48D-09 0.14D-09 8.45
6 1 3 1.15546143 -0.61925886 -189.95804567 -0.00000030 -0.00000027 0.13D-10 0.46D-11 9.97
7 1 3 1.15546155 -0.61925890 -189.95804571 -0.00000004 -0.00000004 0.46D-12 0.13D-12 11.49
Energies without level shift correction:
7 1 3 1.15546155 -0.57262043 -189.91140724
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00586157 0.00278381
Space S -0.12045399 0.04993703
Space P -0.44630488 0.10274072
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 17.4%
S 15.8% 19.5%
P 0.2% 41.8% 1.3%
Initialization: 1.5%
Other: 2.6%
Total CPU: 11.5 seconds
=====================================
gnormi= 1.00278381 gnorms= 0.04993703 gnormp= 0.10274072 gnorm= 1.15546155
ecorri= -0.00586157 ecorrs= -0.12045399 ecorrp= -0.44630488 ecorr= -0.61925890
Reference coefficients greater than 0.0500000
=============================================
222222//022200 0.8458812
222222/0/22200 0.4021300
22222/20/22200 -0.1857803
22222/2/022200 -0.1469593
22222/\//22200 -0.1450448
22222///\22200 0.1211114
222220//222200 -0.0950894
22222/0/022202 0.0538421
22222/00/22202 0.0526420
22222//2022200 -0.0521482
22222//0022202 0.0514970
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
58 1.4 1.4 15.3 15.3 1 1 1 0.05743286
58 1.4 1.4 12.3 12.3 1 1 1 0.05599990
RESULTS FOR STATE 3.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00278381 -0.00586157 0.60658092
Singles 0.04993703 -0.12045398 -0.26052931
Pairs 0.10274072 -0.44630487 -0.96531052
Total 1.15546155 -0.57262042 -0.61925890
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.33878681
Nuclear energy 95.53596772
Kinetic energy 189.59362978
One electron energy -442.15952281
Two electron energy 156.66550939
Virial quotient -1.00192209
Correlation energy -0.61925890
!RSPT2 STATE 3.1 Energy -189.958045707071
Properties without orbital relaxation:
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.47835662
Dipole moment /Debye 0.00000000 0.00000000 -1.21578162
!RSPT expec <3.1|H|3.1> -189.884404838588
Correlation energy -0.63044066
!RSPT3 STATE 3.1 Energy -189.969227469886
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 191.49 50.20 51.08 49.05 32.08 2.34 6.60 0.02
REAL TIME * 195.89 SEC
DISK USED * 1.57 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: 28
Maximum number of shells: 7
Maximum number of spin couplings: 132
Reference space: 127 conf 152 CSFs
N elec internal: 13104 conf 32046 CSFs
N-1 el internal: 11977 conf 43708 CSFs
N-2 el internal: 5299 conf 24864 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 32 )
Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 5
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.63384175
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 43708
Number of internal configurations: 8298
Number of singly external configurations: 2109920
Number of doubly external configurations: 1112300
Total number of contracted configurations: 3230518
Total number of uncontracted configurations: 150448514
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.70D-01 FXMAX= 0.37D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64294556
Zeroth-order valence energy: -9.27865966
Zeroth-order total energy: -117.38563751
First-order energy: -72.24820424
Diagonal Coupling coefficients finished. Storage: 3421105 words, CPU-Time: 0.06 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 681078 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 1.04979702 -0.01493911 -189.64878085 -0.01493911 -0.61384834 0.50D-01 0.11D+00 0.69
2 1 1 1.16001611 -0.64492347 -190.27876522 -0.62998437 0.00521459 0.56D-03 0.43D-03 1.76
3 1 1 1.15345885 -0.64511944 -190.27896118 -0.00019597 -0.00136954 0.17D-04 0.60D-05 2.84
4 1 1 1.15387411 -0.64528454 -190.27912629 -0.00016511 0.00016389 0.62D-06 0.20D-06 3.91
5 1 1 1.15384462 -0.64527695 -190.27911870 0.00000759 -0.00003167 0.27D-07 0.69D-08 4.98
6 1 1 1.15384853 -0.64527818 -190.27911993 -0.00000123 0.00000536 0.12D-08 0.30D-09 6.05
7 1 1 1.15384816 -0.64527807 -190.27911981 0.00000011 -0.00000107 0.61D-10 0.14D-10 7.12
8 1 1 1.15384822 -0.64527809 -190.27911983 -0.00000002 0.00000021 0.31D-11 0.66D-12 8.18
Energies without level shift correction:
8 1 1 1.15384822 -0.59912362 -190.23296537
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00382892 0.00176009
Space S -0.12038511 0.04515004
Space P -0.47490960 0.10693809
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 5.3%
S 18.0% 11.2%
P 0.1% 58.2% 1.8%
Initialization: 1.7%
Other: 3.7%
Total CPU: 8.2 seconds
=====================================
gnormi= 1.00176009 gnorms= 0.04515004 gnormp= 0.10693809 gnorm= 1.15384822
ecorri= -0.00382892 ecorrs= -0.12038511 ecorrp= -0.47490960 ecorr= -0.64527809
Reference coefficients greater than 0.0500000
=============================================
22222220022200 0.9382851
222222/0\22200 -0.2241031
22222200022202 -0.1332144
22222/\0022202 0.1118423
22222020222200 -0.0841704
22222/\0222200 -0.0808366
222222/\022200 0.0721785
22222200222200 -0.0697289
22222/20\22200 0.0636487
22222220022/\0 0.0599357
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
58 1.4 1.4 12.3 12.3 1 1 1 0.05978996
58 1.4 1.4 15.3 15.3 1 1 1 0.05904803
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 0.00176009 -0.00382892 0.63703027
Singles 0.04515004 -0.12038507 -0.25931830
Pairs 0.10693809 -0.47490958 -1.02299005
Total 1.15384822 -0.59912357 -0.64527809
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.63384175
Nuclear energy 95.53596772
Kinetic energy 189.99425011
One electron energy -446.47144343
Two electron energy 160.65635588
Virial quotient -1.00149936
Correlation energy -0.64527809
!RSPT2 STATE 1.1 Energy -190.279119832652
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.57023506
Dipole moment /Debye 0.00000000 0.00000000 -3.99087803
!RSPT expec <1.1|H|1.1> -190.205770633910
Correlation energy -0.65991910
!RSPT3 STATE 1.1 Energy -190.293760846653
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 223.78 32.29 50.20 51.08 49.05 32.08 2.34 6.60 0.02
REAL TIME * 228.73 SEC
DISK USED * 1.57 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 Triplet
Number of electrons: 28
Maximum number of shells: 6
Maximum number of spin couplings: 297
Reference space: 92 conf 142 CSFs
N elec internal: 12600 conf 50302 CSFs
N-1 el internal: 10738 conf 73101 CSFs
N-2 el internal: 4142 conf 42134 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 32 )
Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 14
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
1 -189.39175674
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 73101
Number of internal configurations: 12722
Number of singly external configurations: 3503934
Number of doubly external configurations: 1112300
Total number of contracted configurations: 4628956
Total number of uncontracted configurations: 254484542
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.11D+00 FXMAX= 0.28D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64294556
Zeroth-order valence energy: -9.42424679
Zeroth-order total energy: -117.53122463
First-order energy: -71.86053211
Diagonal Coupling coefficients finished. Storage: 4826192 words, CPU-Time: 0.06 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 1866169 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 1.04395133 -0.01318540 -189.40494214 -0.01318540 -0.59406952 0.44D-01 0.12D+00 1.14
2 1 1 1.15898454 -0.63314756 -190.02490430 -0.61996216 0.00164923 0.25D-03 0.28D-03 2.67
3 1 1 1.15337849 -0.63263910 -190.02439584 0.00050846 -0.00058047 0.39D-05 0.20D-05 4.19
4 1 1 1.15376004 -0.63276445 -190.02452119 -0.00012535 0.00003121 0.64D-07 0.35D-07 5.72
5 1 1 1.15373916 -0.63275835 -190.02451510 0.00000610 -0.00000644 0.16D-08 0.54D-09 7.24
6 1 1 1.15374227 -0.63275929 -190.02451603 -0.00000093 0.00000051 0.43D-10 0.14D-10 8.76
7 1 1 1.15374209 -0.63275923 -190.02451597 0.00000005 -0.00000010 0.15D-11 0.31D-12 10.27
Energies without level shift correction:
7 1 1 1.15374209 -0.58663660 -189.97839335
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00370388 0.00193927
Space S -0.10779718 0.04229077
Space P -0.47513554 0.10951206
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 8.0%
S 17.3% 21.6%
P 0.2% 47.1% 1.0%
Initialization: 1.5%
Other: 3.3%
Total CPU: 10.3 seconds
=====================================
gnormi= 1.00193927 gnorms= 0.04229077 gnormp= 0.10951206 gnorm= 1.15374209
ecorri= -0.00370388 ecorrs= -0.10779718 ecorrp= -0.47513554 ecorr= -0.63275923
Reference coefficients greater than 0.0500000
=============================================
222222/0/22200 0.6888234
22222/20/22200 -0.4662838
222222//022200 -0.3855807
22222220022//0 -0.2749456
22222/2/022200 0.2016951
22222/00/22202 0.1122741
22222//0022202 0.0960170
222220/0/22202 -0.0713219
22222//\/22200 -0.0641557
Coefficients of doubly external configurations greater than 0.0500000
=====================================================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
58 1.4 1.4 12.3 12.3 1 1 1 0.07154433
58 1.4 1.4 15.3 15.3 1 1 1 0.06866050
58 1.4 1.4 12.3 15.3 1 1 1 -0.05930142
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 0.00193927 -0.00370388 0.62476906
Singles 0.04229077 -0.10779719 -0.23254486
Pairs 0.10951206 -0.47513555 -1.02498344
Total 1.15374209 -0.58663661 -0.63275923
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.39175674
Nuclear energy 95.53596772
Kinetic energy 190.32795577
One electron energy -445.65539590
Two electron energy 160.09491221
Virial quotient -0.99840570
Correlation energy -0.63275923
!RSPT2 STATE 1.1 Energy -190.024515974725
Properties without orbital relaxation:
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.54443478
Dipole moment /Debye 0.00000000 0.00000000 -1.38372455
!RSPT expec <1.1|H|1.1> -189.954939764231
Correlation energy -0.64976798
!RSPT3 STATE 1.1 Energy -190.041524728940
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 272.78 49.00 32.29 50.20 51.08 49.05 32.08 2.34 6.60 0.02
REAL TIME * 278.42 SEC
DISK USED * 1.57 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 Triplet
Number of electrons: 28
Maximum number of shells: 6
Maximum number of spin couplings: 297
Reference space: 92 conf 142 CSFs
N elec internal: 12600 conf 50302 CSFs
N-1 el internal: 10738 conf 73101 CSFs
N-2 el internal: 4142 conf 42134 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 32 )
Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 14
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
2 -189.38673973
1 -189.39175674
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.60D-05
Number of N-2 electron functions: 196
Number of N-1 electron functions: 73101
Number of internal configurations: 12722
Number of singly external configurations: 3503934
Number of doubly external configurations: 1112300
Total number of contracted configurations: 4628956
Total number of uncontracted configurations: 254484542
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.71D-01 FXMAX= 0.34D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64294556
Zeroth-order valence energy: -12.58044730
Zeroth-order total energy: -120.68742514
First-order energy: -68.69931458
Diagonal Coupling coefficients finished. Storage: 4826192 words, CPU-Time: 0.07 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 1866169 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 1.05307837 -0.01592351 -189.40266324 -0.01592351 -0.56562248 0.53D-01 0.94D-01 1.68
2 1 2 1.15435509 -0.62984016 -190.01657989 -0.61391665 -0.00211439 0.30D-03 0.12D-03 3.21
3 1 2 1.15849809 -0.63216471 -190.01890444 -0.00232455 -0.00068546 0.53D-05 0.73D-06 4.73
4 1 2 1.15872404 -0.63224556 -190.01898529 -0.00008085 -0.00004034 0.15D-06 0.18D-07 6.24
5 1 2 1.15874354 -0.63225173 -190.01899146 -0.00000617 -0.00001044 0.50D-08 0.52D-09 7.75
6 1 2 1.15874608 -0.63225249 -190.01899222 -0.00000077 -0.00000097 0.20D-09 0.20D-10 9.26
7 1 2 1.15874656 -0.63225264 -190.01899236 -0.00000014 -0.00000025 0.82D-11 0.85D-12 10.77
Energies without level shift correction:
7 1 2 1.15874656 -0.58462867 -189.97136840
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00985384 0.00587749
Space S -0.14243108 0.05537026
Space P -0.43234375 0.09749880
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 12.4%
S 16.6% 20.6%
P 0.1% 44.4% 1.3%
Initialization: 1.6%
Other: 3.0%
Total CPU: 10.8 seconds
=====================================
gnormi= 1.00587749 gnorms= 0.05537026 gnormp= 0.09749880 gnorm= 1.15874656
ecorri= -0.00985384 ecorrs= -0.14243108 ecorrp= -0.43234375 ecorr= -0.63225264
Reference coefficients greater than 0.0500000
=============================================
22222220022//0 0.9343704
222222/0/22200 0.1902771
222222//022200 -0.1350402
22222/20/22200 -0.1345985
222222/0\22//0 0.1161070
22222/\0022//2 0.0930527
22222200022//2 -0.0869374
22222/2/022200 0.0635822
22222200222//0 -0.0629046
222222/\022//0 -0.0577711
22222020222//0 -0.0573549
Internal coefficients greater than 0.0500000
=============================================
222222/0\2/2/0 0.0516482
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 0.00587749 -0.00985384 0.61093951
Singles 0.05537026 -0.14243104 -0.30806705
Pairs 0.09749880 -0.43234373 -0.93512510
Total 1.15874656 -0.58462862 -0.63225264
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.38673973
Nuclear energy 95.53596772
Kinetic energy 189.39144936
One electron energy -441.63118658
Two electron energy 156.07622650
Virial quotient -1.00331347
Correlation energy -0.63225264
!RSPT2 STATE 2.1 Energy -190.018992362991
Properties without orbital relaxation:
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.41913015
Dipole moment /Debye 0.00000000 0.00000000 1.06525281
!RSPT expec <2.1|H|2.1> -189.943418091537
Correlation energy -0.64504916
!RSPT3 STATE 2.1 Energy -190.031788883631
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
CPU TIMES * 322.24 49.46 49.00 32.29 50.20 51.08 49.05 32.08 2.34 6.60 0.02
REAL TIME * 328.62 SEC
DISK USED * 1.57 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: 3
Number of reference states: 1 Roots: 3
Reference symmetry: 1 Triplet
Number of electrons: 28
Maximum number of shells: 6
Maximum number of spin couplings: 297
Reference space: 92 conf 142 CSFs
N elec internal: 12600 conf 50302 CSFs
N-1 el internal: 10738 conf 73101 CSFs
N-2 el internal: 4142 conf 42134 CSFs
Number of electrons in valence space: 20
Maximum number of open shell orbitals in reference space: 6
Maximum number of open shell orbitals in internal spaces: 12
Number of core orbitals: 4 ( 3 0 1 0 )
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
Number of active orbitals: 7 ( 0 4 2 1 )
Number of external orbitals: 212 ( 76 41 63 32 )
Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 14
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
3 -189.33878681
2 -189.38673973
1 -189.39175674
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-04
Number of N-2 electron functions: 196
Number of N-1 electron functions: 73101
Number of internal configurations: 12722
Number of singly external configurations: 3503934
Number of doubly external configurations: 1112300
Total number of contracted configurations: 4628956
Total number of uncontracted configurations: 254484542
Weight factors for SA-density in H0: 1.000000
FIMAX= 0.91D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
Nuclear energy: 95.53596772
Core energy: -203.64294556
Zeroth-order valence energy: -12.16558181
Zeroth-order total energy: -120.27255965
First-order energy: -69.06622715
Diagonal Coupling coefficients finished. Storage: 4826192 words, CPU-Time: 0.07 seconds.
Energy denominators for pairs finished in 0 passes. Storage: 1866169 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 3 1.04207547 -0.01262264 -189.35140945 -0.01262264 -0.55120415 0.42D-01 0.98D-01 2.33
2 1 3 1.14317957 -0.60630259 -189.94508939 -0.59367995 -0.00138079 0.10D-03 0.10D-03 3.85
3 1 3 1.14669342 -0.60793025 -189.94671705 -0.00162766 -0.00029663 0.95D-06 0.35D-06 5.37
4 1 3 1.14685331 -0.60798143 -189.94676823 -0.00005118 -0.00001611 0.10D-07 0.46D-08 6.88
5 1 3 1.14686100 -0.60798377 -189.94677058 -0.00000235 -0.00000225 0.18D-09 0.63D-10 8.40
6 1 3 1.14686169 -0.60798397 -189.94677078 -0.00000020 -0.00000020 0.36D-11 0.14D-11 9.90
7 1 3 1.14686175 -0.60798399 -189.94677080 -0.00000002 -0.00000003 0.94D-13 0.32D-13 11.41
Energies without level shift correction:
7 1 3 1.14686175 -0.56392547 -189.90271227
Energy contributions for state 1.1:
===================================
Energy contr. SQ.Norm of FOWF
Space I -0.00560009 0.00251468
Space S -0.11428363 0.04332143
Space P -0.44404174 0.10102565
=====================================
Analysis of CPU times by interactions
=====================================
I S P
I 17.5%
S 15.8% 19.6%
P 0.1% 41.8% 0.8%
Initialization: 1.4%
Other: 3.0%
Total CPU: 11.4 seconds
=====================================
gnormi= 1.00251468 gnorms= 0.04332143 gnormp= 0.10102565 gnorm= 1.14686175
ecorri= -0.00560009 ecorrs= -0.11428363 ecorrp= -0.44404174 ecorr= -0.60798399
Reference coefficients greater than 0.0500000
=============================================
222222//022200 0.8458812
222222/0/22200 0.4021300
22222/20/22200 -0.1857803
22222/2/022200 -0.1469593
22222/\//22200 -0.1450448
22222///\22200 0.1211114
222220//222200 -0.0950894
22222/0/022202 0.0538421
22222/00/22202 0.0526420
22222//2022200 -0.0521482
22222//0022202 0.0514970
RESULTS FOR STATE 3.1
=====================
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
Energy contributions of configuration classes
CLASS SQ.NORM ECORR1 ECORR2
+++++++++++++++++++++++++++++++++++++++++++++++++++
Internals 0.00251468 -0.00560009 0.59590875
Singles 0.04332143 -0.11428363 -0.24642483
Pairs 0.10102565 -0.44404173 -0.95746791
Total 1.14686175 -0.56392545 -0.60798399
+++++++++++++++++++++++++++++++++++++++++++++++++++
Reference energy -189.33878681
Nuclear energy 95.53596772
Kinetic energy 189.54853879
One electron energy -442.10290889
Two electron energy 156.62017037
Virial quotient -1.00210095
Correlation energy -0.60798399
!RSPT2 STATE 3.1 Energy -189.946770800129
Properties without orbital relaxation:
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.47672197
Dipole moment /Debye 0.00000000 0.00000000 -1.21162703
!RSPT expec <3.1|H|3.1> -189.886687454515
Correlation energy -0.62836630
!RSPT3 STATE 3.1 Energy -189.967153107241
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 495.43 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
1001 2145 2146 2147 2148
BASIS MCSCF MCSCF MCSCF MCSCF
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT
CPU TIMES * 372.41 50.17 49.46 49.00 32.29 50.20 51.08 49.05 32.08 2.34 6.60
REAL TIME * 379.51 SEC
DISK USED * 1.57 GB
**********************************************************************************************************************************
RS3/aug-cc-pVTZ energy= -189.967153107241
RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
-189.96715311 -190.03178888 -190.04152473 -190.29376085 -189.96922747 -190.03361583 -190.04440420 -190.29496176
**********************************************************************************************************************************
Molpro calculation terminated
Reference in New Issue View Git Blame Copy Permalink