[molpro-user] center of charge orientation
Somnath BHOWMICK
somnath.bhowmick at etu.univ-amu.fr
Fri Sep 19 17:16:50 BST 2014
Dear Molpro Users,
I am trying to calculate CASSCF energies for an anionic H2+F- system. I am orienting the system such that the origin is set at the center of charge. At this origin, the dipole moment of the system should vanish. However, the dipole moment obtained in HF and corresponding CASSCF calculation is not zero, and is quite high.
Any suggestions?
I am attaching the output of my calculation with this mail.
Thanks in advance.
Somnath Bhowmick
-------------- next part --------------
Primary working directories : /scratch/ctom.143063
Secondary working directories : /scratch/ctom.143063
Wavefunction directory : /home/ctom/wfu/
Main file repository : /scratch/ctom.143063/
SHA1 : 49c3320f5d14aae7c3f0c94fbb42bda48d29228e
ARCHNAME : Linux/x86_64
FC : /opt/intel/composer_xe_2013_sp1.1.106/bin/intel64/ifort
FCVERSION : 14.0.1
BLASLIB : -Wl,-_start-group /opt/intel/mkl/lib/intel64/libmkl_intel_ilp64.a /opt/intel/mkl/lib/intel64/libmkl_sequential.a /opt/intel/mkl/lib/intel64/libmkl_core.a -Wl,-_end-group
id : reignier
Nodes nprocs
lame25.crcmm 8
ga_uses_ma=false, calling ma_init with nominal heap.
GA-space will be limited to 8.0 MW (determined by -G option)
Using customized tuning parameters: mindgm=16; mindgv=24; mindgc=8; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=sf
***, H2F-
memory,50,M
gprint,orbitals,civector
ANG
orient,charge
symmetry,X,Y
geometry = {
dum;
F dum r1;
H,dum,rHdum,F,theta;
H,dum,rHdum,F,180-theta,H,180}
rHH=0.7414
rHdum=0.5*rHH
theta=90
basis=AVQZ
r1=10.00
{rhf;
wf,12,1,0
orbital,2140.2
}
{casscf;
wf,12,1,0
state,1
orbital,2141.2,state=1.1}
Variables initialized (774), CPU time= 0.05 sec
Commands initialized (547), CPU time= 0.03 sec, 516 directives.
Default parameters read. Elapsed time= 0.37 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2008
Version 2012.1 linked Nov 28 2013 13:33:33
**********************************************************************************************************************************
LABEL *
Linux-2.6.32-431.23.3.el6.x86_64/lame25.crcmm(x86_64) 64 bit mpp version DATE: 19-Sep-14 TIME: 18:03:04
**********************************************************************************************************************************
SHA1: 49c3320f5d14aae7c3f0c94fbb42bda48d29228e
**********************************************************************************************************************************
Variable memory set to 50000000 words, buffer space 230000 words
ZSYMEL=X Y
ZCENTRE=CHARGE
ZUNIT=ANG
SETTING RHH = 0.74140000
SETTING RHDUM = 0.37070000
SETTING THETA = 90.00000000
SETTING BASIS = AVQZ
SETTING R1 = 10.00000000
Recomputing integrals since basis changed
Using spherical harmonics
Library entry F S aug-cc-pVQZ selected for orbital group 1
Library entry F P aug-cc-pVQZ selected for orbital group 1
Library entry F D aug-cc-pVQZ selected for orbital group 1
Library entry F F aug-cc-pVQZ selected for orbital group 1
Library entry F G aug-cc-pVQZ selected for orbital group 1
Library entry H S aug-cc-pVQZ selected for orbital group 2
Library entry H P aug-cc-pVQZ selected for orbital group 2
Library entry H D aug-cc-pVQZ selected for orbital group 2
Library entry H F aug-cc-pVQZ selected for orbital group 2
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Orientation using atomic charges
Molecule type: Asymmetric top, Order of principal axis = 2
User-specified symmetry elements: X,Y
Symmetry elements: X,Y
Point group C2v
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 F 9.00 0.000000000 0.000000000 3.435865693
2 H 1.00 0.000000000 0.700521477 -15.461395621
3 H 1.00 0.000000000 -0.700521477 -15.461395621
Bond lengths in Bohr (Angstrom)
2-3 1.401042954
( 0.741400000)
NUCLEAR CHARGE: 11
NUMBER OF PRIMITIVE AOS: 232
NUMBER OF SYMMETRY AOS: 189
NUMBER OF CONTRACTIONS: 172 ( 61A1 + 35B1 + 49B2 + 27A2 )
NUMBER OF CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 6 ( 3A1 + 1B1 + 2B2 + 0A2 )
NUCLEAR REPULSION ENERGY 1.66561917
Eigenvalues of metric
1 0.528E-03 0.104E-02 0.173E-02 0.116E-01 0.127E-01 0.236E-01 0.294E-01 0.392E-01
2 0.127E-01 0.294E-01 0.796E-01 0.101E+00 0.143E+00 0.193E+00 0.250E+00 0.250E+00
3 0.314E-04 0.606E-04 0.458E-03 0.120E-02 0.574E-02 0.728E-02 0.108E-01 0.127E-01
4 0.120E-02 0.728E-02 0.223E-01 0.286E-01 0.967E-01 0.143E+00 0.152E+00 0.243E+00
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
47.972 MB (compressed) written to integral file ( 26.4%)
Node minimum: 4.456 MB, node maximum: 8.913 MB
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 3542697. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 3542697 RECORD LENGTH: 524288
Memory used in sort: 4.10 MW
SORT1 READ 22586686. AND WROTE 701180. INTEGRALS IN 3 RECORDS. CPU TIME: 0.35 SEC, REAL TIME: 0.40 SEC
SORT2 READ 5623116. AND WROTE 28370651. INTEGRALS IN 160 RECORDS. CPU TIME: 0.10 SEC, REAL TIME: 0.13 SEC
Node minimum: 3535778. Node maximum: 3567689. integrals
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 7.88 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700
T V H0 H01 AOSYM SMH MOLCAS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 1.55 1.13
REAL TIME * 2.82 SEC
DISK USED * 134.25 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 6+ 6- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet
CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Orbital guess generated from atomic densities. Full valence occupancy: 4 1 2 0
Molecular orbital dump at record 2140.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB.
1 0.000D+00 0.000D+00 -100.49366820 98.088884 0.00000 0.00000 -3.43587 0 start
2 0.000D+00 0.196D-01 -100.53006282 88.118183 0.00000 0.00000 -3.42645 1 diag
3 0.160D-01 0.192D-01 -100.59075091 92.439451 0.00000 0.00000 -3.42525 2 diag
4 0.728D-02 0.102D-02 -100.59090045 92.511842 0.00000 0.00000 -3.42356 3 diag
5 0.440D-03 0.239D-03 -100.59091075 92.552988 0.00000 0.00000 -3.42312 4 diag
6 0.109D-03 0.193D-04 -100.59091094 92.552314 0.00000 0.00000 -3.42300 5 diag
7 0.208D-04 0.255D-05 -100.59091094 92.552682 0.00000 0.00000 -3.42299 6 diag
8 0.180D-05 0.166D-06 -100.59091094 92.552704 0.00000 0.00000 -3.42299 0 orth
Final occupancy: 4 1 1 0
!RHF STATE 1.1 Energy -100.590910944465
Nuclear energy 1.66561917
One-electron energy -148.53288198
Two-electron energy 46.27635186
Virial quotient -1.00014679
!RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 -3.42298614
Dipole moment /Debye 0.00000000 0.00000000 -8.69979311
ELECTRON ORBITALS
=================
Orb Occ Energy Couls-En Coefficients
1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 2pz 1 2pz 1 2pz 1 2pz
1 2pz 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 4f0
1 4f2+ 1 4f0 1 4f2+ 1 4f0 1 4f2+ 1 5g0 1 5g4+ 1 5g2+ 1 5g0 1 5g4+
1 5g2+ 2 1s 2 1s 2 1s 2 1s 2 1s 2 2pz 2 2py 2 2pz 2 2py
2 2pz 2 2py 2 2pz 2 2py 2 3d0 2 3d2+ 2 3d1- 2 3d0 2 3d2+ 2 3d1-
2 3d0 2 3d2+ 2 3d1- 2 4f0 2 4f2+ 2 4f1- 2 4f3- 2 4f0 2 4f2+ 2 4f1-
2 4f3-
1.1 2 -25.8307 -66.3543 1.000258 0.000933 -0.000084 -0.000821 0.000255 -0.000251 0.000000 -0.000000 -0.000000 -0.000000
0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000
0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
-0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000000
-0.000000 0.000000 0.000000 -0.000001 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
-0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
0.000000
2.1 2 -1.0749 -9.9970 -0.001296 0.969626 -0.002311 -0.018283 0.039812 0.025748 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
-0.000000 -0.000000 0.000001 -0.000001 0.000002 -0.000002 -0.000000 -0.000000 0.000000 0.000000
-0.000000 -0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
0.000000
3.1 2 -0.5416 -2.2703 -0.000000 -0.000000 -0.000000 0.000001 -0.000002 0.000002 -0.000000 0.000001 -0.000001 0.000004
-0.000005 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000
-0.000000 1.153431 -0.030421 -0.205301 -0.206734 -0.000783 -0.000054 -0.007958 -0.000037 -0.016742
-0.001121 -0.014163 -0.001905 -0.006343 -0.001090 -0.001880 0.000006 0.000952 0.001633 -0.000008
0.001013 0.002081 0.000105 0.000003 0.000003 -0.000126 -0.000165 -0.000017 -0.000008 -0.001024
-0.001319
4.1 2 -0.1810 -7.8786 -0.000000 -0.000002 -0.000000 0.000001 -0.000002 0.000005 0.911992 -0.002200 0.003187 0.075043
0.094483 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000002 0.000000 -0.000000
-0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
0.000000 -0.000008 0.000047 -0.000074 0.000243 -0.000233 0.000000 -0.000006 -0.000001 0.000013
0.000006 -0.000004 -0.000008 0.000203 0.000000 0.000001 -0.000000 0.000004 0.000006 0.000001
0.000015 0.000027 0.000006 -0.000000 -0.000000 -0.000002 -0.000003 0.000002 0.000002 -0.000001
-0.000001
1 2px 1 2px 1 2px 1 2px 1 2px 1 3d1+ 1 3d1+ 1 3d1+ 1 3d1+ 1 4f1+
1 4f3+ 1 4f1+ 1 4f3+ 1 4f1+ 1 4f3+ 1 5g1+ 1 5g3+ 1 5g1+ 1 5g3+ 2 2px
2 2px 2 2px 2 2px 2 3d1+ 2 3d2- 2 3d1+ 2 3d2- 2 3d1+ 2 3d2- 2 4f1+
2 4f3+ 2 4f2- 2 4f1+ 2 4f3+ 2 4f2-
1.2 2 -0.1810 -7.8782 0.911992 -0.002200 0.003187 0.075043 0.094484 0.000000 0.000000 -0.000000 0.000001 -0.000000
-0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
0.000000 -0.000000 -0.000000 -0.000000 0.000000
1 2py 1 2py 1 2py 1 2py 1 2py 1 3d1- 1 3d1- 1 3d1- 1 3d1- 1 4f1-
1 4f3- 1 4f1- 1 4f3- 1 4f1- 1 4f3- 1 5g1- 1 5g3- 1 5g1- 1 5g3- 2 1s
2 1s 2 1s 2 1s 2 1s 2 2py 2 2pz 2 2py 2 2pz 2 2py 2 2pz
2 2py 2 2pz 2 3d1- 2 3d0 2 3d2+ 2 3d1- 2 3d0 2 3d2+ 2 3d1- 2 3d0
2 3d2+ 2 4f1- 2 4f3- 2 4f0 2 4f2+ 2 4f1- 2 4f3- 2 4f0 2 4f2+
1.3 2 -0.1810 -7.8782 0.911991 -0.002200 0.003187 0.075043 0.094486 0.000000 0.000000 -0.000000 0.000001 -0.000000
-0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000002
-0.000006 0.000372 0.002638 0.000713 -0.000001 -0.000000 0.000013 0.000001 -0.000160 0.000013
-0.000613 0.000016 -0.000000 0.000001 0.000001 -0.000002 -0.000000 -0.000001 -0.000006 -0.000023
-0.000040 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000001 -0.000001
HOMO 4.1 -0.180975 = -4.9246eV
LUMO 2.3 0.098334 = 2.6758eV
LUMO-HOMO 0.279309 = 7.6004eV
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 7.89 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700
T V H0 H01 AOSYM SMH MOLCAS OPER
2 4 0.51 700 1000 520 2140
GEOM BASIS MCVARS RHF
PROGRAMS * TOTAL RHF INT
CPU TIMES * 1.69 0.15 1.13
REAL TIME * 3.18 SEC
DISK USED * 205.94 MB
SF USED * 0.03 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of closed-shell orbitals: 1 ( 1 0 0 0 )
Number of active orbitals: 6 ( 3 1 2 0 )
Number of external orbitals: 165 ( 57 34 47 27 )
State symmetry 1
Number of electrons: 10 Spin symmetry=Singlet Space symmetry=1
Number of states: 1
Number of CSFs: 10 (14 determinants, 36 intermediate states)
Molecular orbitals read from record 2140.2 Type=RHF/CANONICAL (state 1.1)
Wavefunction dump at record 2141.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length)
Number of orbital rotations: 359 ( 3 Core/Active 57 Core/Virtual 0 Active/Active 299 Active/Virtual)
Total number of variables: 373
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 40 7 0 -100.59091558 -100.61196875 -0.02105318 0.00006704 0.00010284 0.00000000 0.92D+00 0.17
2 33 5 0 -100.60884916 -100.60944674 -0.00059758 0.02838230 0.00000004 0.00000000 0.11D+00 0.29
3 30 4 0 -100.60944672 -100.60944672 -0.00000000 0.00005097 0.00000005 0.00000000 0.18D-03 0.39
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.46D-07
First order charge density matrix for state 1.1 saved on record 2141.2 (density set 1)
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -100.609446720328
Nuclear energy 1.66561917
Kinetic energy 100.61514722
One electron energy -148.51853066
Two electron energy 46.24346477
Virial ratio 1.99994334
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -3.42362136
Dipole moment /Debye 0.00000000 0.00000000 -8.70140759
NATURAL ORBITALS
================
Orb Occ Energy Coefficients
1 1s 1 1s 1 1s 1 1s 1 1s 1 1s 1 2pz 1 2pz 1 2pz 1 2pz
1 2pz 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 4f0
1 4f2+ 1 4f0 1 4f2+ 1 4f0 1 4f2+ 1 5g0 1 5g4+ 1 5g2+ 1 5g0 1 5g4+
1 5g2+ 2 1s 2 1s 2 1s 2 1s 2 1s 2 2pz 2 2py 2 2pz 2 2py
2 2pz 2 2py 2 2pz 2 2py 2 3d0 2 3d2+ 2 3d1- 2 3d0 2 3d2+ 2 3d1-
2 3d0 2 3d2+ 2 3d1- 2 4f0 2 4f2+ 2 4f1- 2 4f3- 2 4f0 2 4f2+ 2 4f1-
2 4f3-
1.1 2.00000 -25.830667 1.000258 0.000933 -0.000084 -0.000821 0.000255 -0.000251 0.000000 -0.000000 -0.000000 -0.000000
0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000
0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000
-0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000000
-0.000000 0.000000 0.000000 -0.000001 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000
-0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000
0.000000
2.1 2.00000 -0.180979 -0.000000 -0.000001 -0.000000 0.000000 -0.000001 0.000003 0.911992 -0.002200 0.003187 0.075043
0.094483 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000001 0.000000 -0.000000
-0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000
0.000000 -0.000017 0.000048 -0.000072 0.000244 -0.000233 0.000000 -0.000006 -0.000001 0.000013
0.000006 -0.000003 -0.000008 0.000204 0.000000 0.000001 -0.000000 0.000004 0.000006 0.000001
0.000015 0.000027 0.000006 -0.000000 -0.000000 -0.000002 -0.000003 0.000002 0.000002 -0.000001
-0.000001
3.1 2.00000 -1.074939 -0.001296 0.969626 -0.002311 -0.018283 0.039812 0.025748 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000
-0.000000 -0.000000 0.000001 -0.000001 0.000002 -0.000002 -0.000000 -0.000000 0.000000 0.000000
-0.000000 -0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000
0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
0.000000
4.1 1.97590 -0.533737 -0.000000 -0.000000 -0.000000 0.000002 -0.000003 0.000003 0.000006 0.000001 -0.000002 0.000006
-0.000007 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000
0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000
-0.000000 1.172213 -0.027913 -0.212634 -0.219653 -0.001124 -0.000057 -0.007318 -0.000051 -0.013606
-0.001159 -0.009499 -0.001776 -0.005012 -0.001031 -0.001778 0.000005 0.000802 0.001377 -0.000021
0.000699 0.001523 0.000062 0.000003 0.000002 0.000009 0.000010 -0.000019 -0.000012 -0.000855
-0.001100
1 2px 1 2px 1 2px 1 2px 1 2px 1 3d1+ 1 3d1+ 1 3d1+ 1 3d1+ 1 4f1+
1 4f3+ 1 4f1+ 1 4f3+ 1 4f1+ 1 4f3+ 1 5g1+ 1 5g3+ 1 5g1+ 1 5g3+ 2 2px
2 2px 2 2px 2 2px 2 3d1+ 2 3d2- 2 3d1+ 2 3d2- 2 3d1+ 2 3d2- 2 4f1+
2 4f3+ 2 4f2- 2 4f1+ 2 4f3+ 2 4f2-
1.2 2.00000 -0.180979 0.911991 -0.002200 0.003187 0.075043 0.094485 0.000000 0.000000 -0.000000 0.000001 -0.000000
-0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000
0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000
0.000000 -0.000000 -0.000000 -0.000000 0.000000
1 2py 1 2py 1 2py 1 2py 1 2py 1 3d1- 1 3d1- 1 3d1- 1 3d1- 1 4f1-
1 4f3- 1 4f1- 1 4f3- 1 4f1- 1 4f3- 1 5g1- 1 5g3- 1 5g1- 1 5g3- 2 1s
2 1s 2 1s 2 1s 2 1s 2 2py 2 2pz 2 2py 2 2pz 2 2py 2 2pz
2 2py 2 2pz 2 3d1- 2 3d0 2 3d2+ 2 3d1- 2 3d0 2 3d2+ 2 3d1- 2 3d0
2 3d2+ 2 4f1- 2 4f3- 2 4f0 2 4f2+ 2 4f1- 2 4f3- 2 4f0 2 4f2+
1.3 2.00000 -0.180979 0.911991 -0.002200 0.003187 0.075043 0.094486 0.000000 0.000000 -0.000000 0.000001 -0.000000
-0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000002
-0.000006 0.000372 0.002638 0.000713 -0.000001 -0.000000 0.000013 0.000001 -0.000160 0.000013
-0.000613 0.000016 -0.000000 0.000001 0.000001 -0.000002 -0.000000 -0.000001 -0.000006 -0.000023
-0.000040 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000001 -0.000001
2.3 0.02410 0.675159 0.000000 -0.000001 0.000003 -0.000008 0.000010 0.000000 -0.000000 0.000001 -0.000001 0.000000
-0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 1.870917
0.298782 0.101666 -1.282165 -0.034146 0.005083 -0.000108 -0.034958 -0.000953 -0.054306 -0.002829
0.160598 -0.000995 0.000007 0.000708 0.001229 -0.000147 -0.002442 -0.004160 -0.000402 0.002189
0.004082 -0.000933 -0.001208 -0.000019 -0.000024 -0.000147 -0.000157 -0.000085 -0.000096
Total charge: -1.000000000000
Natural orbital dump at molpro section 2141.2 (Orbital set 2)
CI vector
=========
222 2 20 0.9939576
220 2 22 -0.1097644
TOTAL ENERGIES -100.60944672
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 10.64 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700 1380
T V H0 H01 AOSYM SMH MOLCAS OPER JKOP
2 5 0.88 700 1000 520 2140 2141
GEOM BASIS MCVARS RHF MCSCF
PROGRAMS * TOTAL CASSCF RHF INT
CPU TIMES * 2.19 0.49 0.15 1.13
REAL TIME * 4.01 SEC
DISK USED * 205.94 MB
SF USED * 14.52 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
CASSCF RHF-SCF
-100.60944672 -100.59091094
**********************************************************************************************************************************
Variable memory released
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