[molpro-user] Open directive ignored in rhf?
enrico bodo
enrico.bodo at uniroma1.it
Wed Apr 24 20:16:23 BST 2013
Hello,
I have performed a calculation with the following input. It does two hf calculations: one is the ground state and the second is a core-hole state (ionized). My directive open,1.1 is completely ignored and the "hole" is always opened in the homo orbital. I have tested it with zero hartree fock iteration and the initial guess is already ignoring the open,1.1 directive.
I have also verified that the version of molpro I'm using (see output) gives different results with core-hole inputs I have already used in the past with version 8 and 9.
*** Title
file,2,pterina.wfu,new
memory,100,M
gdirect
basis, midi
geometry={
N -5.2968666199 1.4124613550 0.0321640798
C -4.1366734160 2.0938726492 0.0109572053
N -3.0124444686 1.4623341337 0.0774038941
C -1.8511589831 2.1920708806 0.0533611094
N -0.6831213392 1.5381665292 0.1226142377
C 0.4356473040 2.2337938826 0.0999555905
C 0.4356106868 3.6243006513 0.0068084955
N -0.7082114328 4.2769571203 -0.0616241179
C -1.8449355088 3.5851367533 -0.0398452749
C -3.1067875671 4.3196358422 -0.1166989536
N -4.2124482357 3.4620574320 -0.0827184036
O -3.2667181581 5.5177170095 -0.2004584126
H -6.1934589071 1.8503854083 -0.0170979611
H -5.2418330185 0.4146664500 0.0999875527
H 1.3514345400 1.6766138384 0.1573566124
H 1.3392926779 4.2000539751 -0.0121485643
H -5.1017675538 3.9278860891 -0.1330370894
}
{hf; occ,42; core,0; closed,42; wf,84,1,0}
put,molden,gs.molden
{hf,nitord=1,maxit=20; start,atdens; occ,42; core,0; closed,41; open,1.1; wf,83,1,1}
put,molden,core.molden
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2008
Version 2012.1 linked 30 Aug 2012 10:11:51
**********************************************************************************************************************************
LABEL * Title
Darwin-11.4.2/theory23.chem.uniroma1.it(x86_64) 64 bit serial version DATE: 24-Apr-13 TIME: 21:11:31
**********************************************************************************************************************************
SHA1: 2c68d29c09da70e1723824271fadde4bcd5f07a0
**********************************************************************************************************************************
Variable memory set to 8000000 words, buffer space 230000 words
Permanent file 2 pterina.wfu assigned. Implementation=df
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 1 0.03 500
VAR
PROGRAMS * TOTAL FILE
CPU TIMES * 0.12 0.00
REAL TIME * 0.13 SEC
DISK USED * 0.03 MB
**********************************************************************************************************************************
Variable memory set to 100000000 words, buffer space 230000 words
SETTING BASIS = MIDI
Geometry recognized as XYZ
Recomputing integrals since basis changed
Using spherical harmonics
Library entry N S midi selected for orbital group 1
Library entry N P midi selected for orbital group 1
Library entry C S midi selected for orbital group 2
Library entry C P midi selected for orbital group 2
Library entry O S midi selected for orbital group 10
Library entry O P midi selected for orbital group 10
Library entry H S midi selected for orbital group 11
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 N 7.00 -10.009627266 2.669165132 0.060781302
2 C 6.00 -7.817179851 3.956845861 0.020706117
3 N 7.00 -5.692695032 2.763411025 0.146272161
4 C 6.00 -3.498183504 4.142413625 0.100837883
5 N 7.00 -1.290912246 2.906713485 0.231707329
6 C 6.00 0.823254094 4.221258672 0.188888691
7 C 6.00 0.823184898 6.848935649 0.012866192
8 N 7.00 -1.338325651 8.082277633 -0.116452706
9 C 6.00 -3.486422842 6.774926607 -0.075296657
10 C 6.00 -5.870977650 8.162928729 -0.220529062
11 N 7.00 -7.960373508 6.542340398 -0.156315129
12 O 8.00 -6.173202667 10.426974019 -0.378811501
13 H 1.00 -11.703941141 3.496721659 -0.032310464
14 H 1.00 -9.905628832 0.783606026 0.188949091
15 H 1.00 2.553841165 3.168340983 0.297360902
16 H 1.00 2.530896371 7.936951750 -0.022957459
17 H 1.00 -9.640943463 7.422628984 -0.251403664
Bond lengths in Bohr (Angstrom)
1- 2 2.542941869 1-13 1.887912971 1-14 1.892769346 2- 3 2.439977313 2-11 2.595500519
( 1.345666881) ( 0.999040517) ( 1.001610400) ( 1.291180384) ( 1.373479721)
3-4 2.592217832 4-5 2.533007709 4-9 2.638424964 5-6 2.489891925 6-7 2.633566065
( 1.371742598) ( 1.340409950) ( 1.396194359) ( 1.317594060) ( 1.393623140)
6-15 2.028628475 7- 8 2.491983885 7-16 2.025176744 8- 9 2.514991464 9-10 2.762923086
( 1.073503955) ( 1.318701077) ( 1.071677377) ( 1.330876164) ( 1.462075927)
10-11 2.644996223 10-12 2.289605722 11-17 1.899543418
( 1.399671719) ( 1.211607166) ( 1.005195084)
Bond angles
1- 2- 3 120.14582351 1- 2-11 117.25369591 2- 1-13 123.43657157 2- 1-14 117.26718780
2- 3- 4 118.42524420 2-11-10 124.63958674 2-11-17 120.92121209 3- 2-11 122.60048049
3-4-5 118.50820904 3-4-9 122.39340012 4-5-6 118.78104672 4-9-8 121.57122539
4- 9-10 120.05980382 5- 4- 9 119.09838742 5- 6- 7 121.86362340 5- 6-15 116.70579839
6- 7- 8 119.82207721 6- 7-16 122.49349114 7- 6-15 121.43057184 7- 8- 9 118.86363635
8- 7-16 117.68443144 8- 9-10 118.36896888 9-10-11 111.88147588 9-10-12 127.90216455
10-11-17 114.43920088 11-10-12 120.21635121 13- 1-14 119.29619002
NUCLEAR CHARGE: 84
NUMBER OF PRIMITIVE AOS: 195
NUMBER OF SYMMETRY AOS: 195
NUMBER OF CONTRACTIONS: 118 ( 118A )
NUMBER OF CORE ORBITALS: 12 ( 12A )
NUMBER OF VALENCE ORBITALS: 53 ( 53A )
NUCLEAR REPULSION ENERGY 670.32958544
Eigenvalues of metric
1 0.187E-02 0.345E-02 0.508E-02 0.585E-02 0.752E-02 0.892E-02 0.118E-01 0.141E-01
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 8.33 500 610 700 900 950 970 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 5 1.47 500 610 700 1000 520
VAR BASINP GEOM BASIS MCVARS
PROGRAMS * TOTAL INT FILE
CPU TIMES * 0.68 0.54 0.00
REAL TIME * 0.72 SEC
DISK USED * 9.86 MB
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 42+ 42- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet
CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.68E-07 (Energy)
INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Number of closed-shell orbitals: 42 ( 42 )
Orbital guess generated from atomic densities. Full valence occupancy: 42
Molecular orbital dump at record 2100.2
Direct Fock-matrix evaluation. Authors: Roland Lindh & Martin Schuetz (1993/96)
Integral Threshold: 0.1D-10
Threshold for writing integrals: 0.1D-06
Prescreening on density matrix: ON
Calculation will be performed fully direct
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT)
1 0.000D+00 0.000D+00 -573.57510257 1732.856636 -2.49541 -1.92049 0.07418 0 2.5 3.7 start
2 0.000D+00 0.701D-02 -573.68179712 1732.902262 -1.27509 -0.63174 0.01438 1 2.3 6.0 diag
3 0.188D-01 0.518D-02 -573.74716660 1732.293843 -1.43921 -1.03736 0.03790 2 2.2 8.2 diag
4 0.817D-02 0.795D-03 -573.75046020 1732.667875 -1.30660 -0.93363 0.03379 3 2.1 10.3 diag
5 0.169D-02 0.308D-03 -573.75092278 1732.503679 -1.30383 -0.92349 0.03317 4 2.1 12.4 diag
6 0.611D-03 0.102D-03 -573.75103278 1732.537413 -1.28590 -0.90651 0.03242 5 2.1 14.5 diag
7 0.384D-03 0.453D-04 -573.75104805 1732.527663 -1.28792 -0.90695 0.03241 6 2.0 16.4 diag
8 0.146D-03 0.166D-04 -573.75105015 1732.528978 -1.28785 -0.90339 0.03217 7 1.9 18.3 diag
9 0.548D-04 0.500D-05 -573.75105034 1732.528061 -1.28849 -0.90395 0.03219 8 1.8 20.1 diag
10 0.154D-04 0.223D-05 -573.75105038 1732.527976 -1.28891 -0.90326 0.03214 9 1.8 21.9 orth
11 0.572D-05 0.782D-06 -573.75105039 1732.528031 -1.28898 -0.90345 0.03215 0 1.5 23.4 orth
Final occupancy: 42
!RHF STATE 1.1 Energy -573.751050389515
Nuclear energy 670.32958544
One-electron energy -2110.34465128
Two-electron energy 866.26401545
Virial quotient -1.00906202
!RHF STATE 1.1 Dipole moment -1.28897553 -0.90344848 0.03214936
Dipole moment /Debye -3.27603444 -2.29618660 0.08171017
Orbital energies:
1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1
-20.432031 -15.550924 -15.521006 -15.518836 -15.501343 -15.467164 -11.342892 -11.322162 -11.276089 -11.235386
11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
-11.230247 -11.218658 -1.437059 -1.377286 -1.345234 -1.258365 -1.240007 -1.215951 -1.081232 -0.961329
21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
-0.931359 -0.880146 -0.816243 -0.799062 -0.766427 -0.713531 -0.703990 -0.682599 -0.665800 -0.658505
31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
-0.621243 -0.586296 -0.580268 -0.561085 -0.484487 -0.461202 -0.460965 -0.438720 -0.436199 -0.419591
41.1 42.1 43.1 44.1
-0.384571 -0.322822 0.077549 0.108451
HOMO 42.1 -0.322822 = -8.7844eV
LUMO 43.1 0.077549 = 2.1102eV
LUMO-HOMO 0.400371 = 10.8946eV
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 8.33 500 610 700 900 950 970 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 6 1.82 500 610 700 1000 520 2100
VAR BASINP GEOM BASIS MCVARS RHF
PROGRAMS * TOTAL HF INT FILE
CPU TIMES * 24.10 23.42 0.54 0.00
REAL TIME * 24.69 SEC
DISK USED * 11.42 MB
**********************************************************************************************************************************
Dump information in style MOLDEN to gs.molden
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Occupation numbers read from record 2100.2 Type=RHF/RHF (state 1.1)
Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Redundancy group numbers read from rec 2100.2 Type=RHF/RHF (state 1.1)
DUMP ORBITAL 1.1 AS ORBITAL 1 occ= 2.0000 eig= -20.4320 GROUP= 2
DUMP ORBITAL 2.1 AS ORBITAL 2 occ= 2.0000 eig= -15.5509 GROUP= 2
DUMP ORBITAL 3.1 AS ORBITAL 3 occ= 2.0000 eig= -15.5210 GROUP= 2
DUMP ORBITAL 4.1 AS ORBITAL 4 occ= 2.0000 eig= -15.5188 GROUP= 2
DUMP ORBITAL 5.1 AS ORBITAL 5 occ= 2.0000 eig= -15.5013 GROUP= 2
DUMP ORBITAL 6.1 AS ORBITAL 6 occ= 2.0000 eig= -15.4672 GROUP= 2
DUMP ORBITAL 7.1 AS ORBITAL 7 occ= 2.0000 eig= -11.3429 GROUP= 2
DUMP ORBITAL 8.1 AS ORBITAL 8 occ= 2.0000 eig= -11.3222 GROUP= 2
DUMP ORBITAL 9.1 AS ORBITAL 9 occ= 2.0000 eig= -11.2761 GROUP= 2
DUMP ORBITAL 10.1 AS ORBITAL 10 occ= 2.0000 eig= -11.2354 GROUP= 2
DUMP ORBITAL 11.1 AS ORBITAL 11 occ= 2.0000 eig= -11.2302 GROUP= 2
DUMP ORBITAL 12.1 AS ORBITAL 12 occ= 2.0000 eig= -11.2187 GROUP= 2
DUMP ORBITAL 13.1 AS ORBITAL 13 occ= 2.0000 eig= -1.4371 GROUP= 2
DUMP ORBITAL 14.1 AS ORBITAL 14 occ= 2.0000 eig= -1.3773 GROUP= 2
DUMP ORBITAL 15.1 AS ORBITAL 15 occ= 2.0000 eig= -1.3452 GROUP= 2
DUMP ORBITAL 16.1 AS ORBITAL 16 occ= 2.0000 eig= -1.2584 GROUP= 2
DUMP ORBITAL 17.1 AS ORBITAL 17 occ= 2.0000 eig= -1.2400 GROUP= 2
DUMP ORBITAL 18.1 AS ORBITAL 18 occ= 2.0000 eig= -1.2160 GROUP= 2
DUMP ORBITAL 19.1 AS ORBITAL 19 occ= 2.0000 eig= -1.0812 GROUP= 2
DUMP ORBITAL 20.1 AS ORBITAL 20 occ= 2.0000 eig= -0.9613 GROUP= 2
DUMP ORBITAL 21.1 AS ORBITAL 21 occ= 2.0000 eig= -0.9314 GROUP= 2
DUMP ORBITAL 22.1 AS ORBITAL 22 occ= 2.0000 eig= -0.8801 GROUP= 2
DUMP ORBITAL 23.1 AS ORBITAL 23 occ= 2.0000 eig= -0.8162 GROUP= 2
DUMP ORBITAL 24.1 AS ORBITAL 24 occ= 2.0000 eig= -0.7991 GROUP= 2
DUMP ORBITAL 25.1 AS ORBITAL 25 occ= 2.0000 eig= -0.7664 GROUP= 2
DUMP ORBITAL 26.1 AS ORBITAL 26 occ= 2.0000 eig= -0.7135 GROUP= 2
DUMP ORBITAL 27.1 AS ORBITAL 27 occ= 2.0000 eig= -0.7040 GROUP= 2
DUMP ORBITAL 28.1 AS ORBITAL 28 occ= 2.0000 eig= -0.6826 GROUP= 2
DUMP ORBITAL 29.1 AS ORBITAL 29 occ= 2.0000 eig= -0.6658 GROUP= 2
DUMP ORBITAL 30.1 AS ORBITAL 30 occ= 2.0000 eig= -0.6585 GROUP= 2
DUMP ORBITAL 31.1 AS ORBITAL 31 occ= 2.0000 eig= -0.6212 GROUP= 2
DUMP ORBITAL 32.1 AS ORBITAL 32 occ= 2.0000 eig= -0.5863 GROUP= 2
DUMP ORBITAL 33.1 AS ORBITAL 33 occ= 2.0000 eig= -0.5803 GROUP= 2
DUMP ORBITAL 34.1 AS ORBITAL 34 occ= 2.0000 eig= -0.5611 GROUP= 2
DUMP ORBITAL 35.1 AS ORBITAL 35 occ= 2.0000 eig= -0.4845 GROUP= 2
DUMP ORBITAL 36.1 AS ORBITAL 36 occ= 2.0000 eig= -0.4612 GROUP= 2
DUMP ORBITAL 37.1 AS ORBITAL 37 occ= 2.0000 eig= -0.4610 GROUP= 2
DUMP ORBITAL 38.1 AS ORBITAL 38 occ= 2.0000 eig= -0.4387 GROUP= 2
DUMP ORBITAL 39.1 AS ORBITAL 39 occ= 2.0000 eig= -0.4362 GROUP= 2
DUMP ORBITAL 40.1 AS ORBITAL 40 occ= 2.0000 eig= -0.4196 GROUP= 2
DUMP ORBITAL 41.1 AS ORBITAL 41 occ= 2.0000 eig= -0.3846 GROUP= 2
DUMP ORBITAL 42.1 AS ORBITAL 42 occ= 2.0000 eig= -0.3228 GROUP= 2
Total charge: 84.000000
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 42+ 41- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet
CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.68E-07 (Energy)
INTEGRAL THRESHOLDS: 1.00E-11 (Initial) 1.00E-11 (Final)
MAX. NUMBER OF ITERATIONS: 20
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN)
Number of closed-shell orbitals: 41 ( 41 )
Number of open-shell orbitals: 1 ( 1 )
Singly occupied orbitals: 1.1
Orbital guess generated from atomic densities. Full valence occupancy: 42
Molecular orbital dump at record 2101.2
Direct Fock-matrix evaluation. Author: H.-J. Werner (1996)
Integral Threshold: 0.1D-10
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS CPU(IT) CPU(TOT)
1 0.000D+00 0.000D+00 -573.21643694 1694.209813 -4.41254 3.50738 0.12325 0 2.8 3.9 start
2 0.000D+00 0.708D-02 -573.36622158 1699.611799 -4.34153 4.41131 0.06446 1 2.7 6.6 diag,B
3 0.153D-01 0.331D-02 -573.39393052 1699.347786 -4.25586 4.34273 0.07082 2 2.6 9.2 diag,B
4 0.410D-02 0.804D-03 -573.39936511 1699.546586 -4.12086 4.46258 0.06567 3 2.5 11.7 diag,B
5 0.184D-02 0.333D-03 -573.40076614 1699.562814 -4.07548 4.49187 0.06467 4 2.6 14.3 diag,B
6 0.910D-03 0.178D-03 -573.40156325 1699.624496 -4.02025 4.50292 0.06511 5 2.6 16.9 diag,B
7 0.779D-03 0.103D-03 -573.40188590 1699.627144 -3.99878 4.49459 0.06611 6 2.7 19.6 diag,B
8 0.398D-03 0.769D-04 -573.40214207 1699.634995 -3.98813 4.47000 0.06798 7 2.5 22.1 diag,B
9 0.241D-03 0.868D-04 -573.40191880 1699.626279 -3.99286 4.49719 0.06607 8 2.5 24.6 diag,B
10 0.212D-03 0.779D-04 -573.40162184 1699.614703 -3.99539 4.57403 0.06087 9 2.5 27.1 orth
11 0.463D-03 0.500D-04 -573.40167248 1699.617933 -3.98574 4.58861 0.06010 9 2.6 29.7 diag,B
12 0.183D-03 0.392D-04 -573.40171836 1699.618886 -3.97324 4.62594 0.05786 9 2.4 32.1 diag,B
13 0.251D-03 0.269D-04 -573.40177006 1699.626808 -3.96001 4.63177 0.05774 9 2.5 34.6 diag,B
14 0.187D-03 0.183D-04 -573.40179783 1699.629745 -3.94907 4.63574 0.05770 9 2.6 37.2 diag,B
15 0.144D-03 0.124D-04 -573.40181102 1699.630529 -3.94025 4.64349 0.05735 9 2.5 39.7 diag,B
16 0.113D-03 0.791D-05 -573.40181613 1699.632401 -3.93529 4.64279 0.05748 9 2.5 42.3 diag,B
17 0.694D-04 0.487D-05 -573.40181821 1699.631887 -3.93162 4.64531 0.05737 9 2.6 44.8 diag,B
18 0.545D-04 0.250D-05 -573.40181870 1699.632249 -3.93040 4.64661 0.05729 9 2.4 47.3 diag,B
19 0.213D-04 0.174D-05 -573.40181910 1699.632417 -3.93021 4.64655 0.05727 9 2.5 49.8 orth
20 0.116D-04 0.207D-05 -573.40181956 1699.632497 -3.93018 4.64656 0.05724 0 2.5 52.3 orth
Final alpha occupancy: 42
Final beta occupancy: 41
!RHF STATE 1.1 Energy -573.401819560985
Nuclear energy 670.32958544
One-electron energy -2093.54765337
Two-electron energy 849.81624837
Virial quotient -1.00958760
!RHF STATE 1.1 Dipole moment -3.93018050 4.64655790 0.05724079
Dipole moment /Debye -9.98886816 11.80959862 0.14548204
Orbital energies:
1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1
-20.614399 -15.800917 -15.767200 -15.716744 -15.670874 -15.662349 -11.518074 -11.508107 -11.507773 -11.468033
11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
-11.462845 -11.451737 -1.618144 -1.584690 -1.543831 -1.489296 -1.408171 -1.399372 -1.295071 -1.171304
21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
-1.138257 -1.068349 -1.012891 -0.987586 -0.962970 -0.911136 -0.878242 -0.865223 -0.854551 -0.843108
31.1 32.1 33.1 34.1 35.1 36.1 37.1 38.1 39.1 40.1
-0.798571 -0.789503 -0.785729 -0.739353 -0.677974 -0.672427 -0.638010 -0.629091 -0.614446 -0.590194
41.1 42.1 43.1 44.1
-0.513843 -0.654428 -0.152514 -0.095203
HOMO 42.1 -0.654428 = -17.8079eV
LUMO 43.1 -0.152514 = -4.1501eV
LUMO-HOMO 0.501914 = 13.6578eV
No convergence
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 8.33 500 610 700 900 950 970 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 7 2.52 500 610 700 1000 520 2100 2101
VAR BASINP GEOM BASIS MCVARS RHF RHF
PROGRAMS * TOTAL HF HF INT FILE
CPU TIMES * 76.69 52.47 23.42 0.54 0.00
REAL TIME * 77.79 SEC
DISK USED * 13.25 MB
**********************************************************************************************************************************
Dump information in style MOLDEN to core.molden
Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1)
Occupation numbers read from record 2101.2 Type=RHF/RHF (state 1.1)
Orbital energies read from record 2101.2 Type=RHF/CANONICAL (state 1.1)
Redundancy group numbers read from rec 2101.2 Type=RHF/RHF (state 1.1)
DUMP ORBITAL 1.1 AS ORBITAL 1 occ= 2.0000 eig= -20.6144 GROUP= 2
DUMP ORBITAL 2.1 AS ORBITAL 2 occ= 2.0000 eig= -15.8009 GROUP= 2
DUMP ORBITAL 3.1 AS ORBITAL 3 occ= 2.0000 eig= -15.7672 GROUP= 2
DUMP ORBITAL 4.1 AS ORBITAL 4 occ= 2.0000 eig= -15.7167 GROUP= 2
DUMP ORBITAL 5.1 AS ORBITAL 5 occ= 2.0000 eig= -15.6709 GROUP= 2
DUMP ORBITAL 6.1 AS ORBITAL 6 occ= 2.0000 eig= -15.6623 GROUP= 2
DUMP ORBITAL 7.1 AS ORBITAL 7 occ= 2.0000 eig= -11.5181 GROUP= 2
DUMP ORBITAL 8.1 AS ORBITAL 8 occ= 2.0000 eig= -11.5081 GROUP= 2
DUMP ORBITAL 9.1 AS ORBITAL 9 occ= 2.0000 eig= -11.5078 GROUP= 2
DUMP ORBITAL 10.1 AS ORBITAL 10 occ= 2.0000 eig= -11.4680 GROUP= 2
DUMP ORBITAL 11.1 AS ORBITAL 11 occ= 2.0000 eig= -11.4628 GROUP= 2
DUMP ORBITAL 12.1 AS ORBITAL 12 occ= 2.0000 eig= -11.4517 GROUP= 2
DUMP ORBITAL 13.1 AS ORBITAL 13 occ= 2.0000 eig= -1.6181 GROUP= 2
DUMP ORBITAL 14.1 AS ORBITAL 14 occ= 2.0000 eig= -1.5847 GROUP= 2
DUMP ORBITAL 15.1 AS ORBITAL 15 occ= 2.0000 eig= -1.5438 GROUP= 2
DUMP ORBITAL 16.1 AS ORBITAL 16 occ= 2.0000 eig= -1.4893 GROUP= 2
DUMP ORBITAL 17.1 AS ORBITAL 17 occ= 2.0000 eig= -1.4082 GROUP= 2
DUMP ORBITAL 18.1 AS ORBITAL 18 occ= 2.0000 eig= -1.3994 GROUP= 2
DUMP ORBITAL 19.1 AS ORBITAL 19 occ= 2.0000 eig= -1.2951 GROUP= 2
DUMP ORBITAL 20.1 AS ORBITAL 20 occ= 2.0000 eig= -1.1713 GROUP= 2
DUMP ORBITAL 21.1 AS ORBITAL 21 occ= 2.0000 eig= -1.1383 GROUP= 2
DUMP ORBITAL 22.1 AS ORBITAL 22 occ= 2.0000 eig= -1.0683 GROUP= 2
DUMP ORBITAL 23.1 AS ORBITAL 23 occ= 2.0000 eig= -1.0129 GROUP= 2
DUMP ORBITAL 24.1 AS ORBITAL 24 occ= 2.0000 eig= -0.9876 GROUP= 2
DUMP ORBITAL 25.1 AS ORBITAL 25 occ= 2.0000 eig= -0.9630 GROUP= 2
DUMP ORBITAL 26.1 AS ORBITAL 26 occ= 2.0000 eig= -0.9111 GROUP= 2
DUMP ORBITAL 27.1 AS ORBITAL 27 occ= 2.0000 eig= -0.8782 GROUP= 2
DUMP ORBITAL 28.1 AS ORBITAL 28 occ= 2.0000 eig= -0.8652 GROUP= 2
DUMP ORBITAL 29.1 AS ORBITAL 29 occ= 2.0000 eig= -0.8546 GROUP= 2
DUMP ORBITAL 30.1 AS ORBITAL 30 occ= 2.0000 eig= -0.8431 GROUP= 2
DUMP ORBITAL 31.1 AS ORBITAL 31 occ= 2.0000 eig= -0.7986 GROUP= 2
DUMP ORBITAL 32.1 AS ORBITAL 32 occ= 2.0000 eig= -0.7895 GROUP= 2
DUMP ORBITAL 33.1 AS ORBITAL 33 occ= 2.0000 eig= -0.7857 GROUP= 2
DUMP ORBITAL 34.1 AS ORBITAL 34 occ= 2.0000 eig= -0.7394 GROUP= 2
DUMP ORBITAL 35.1 AS ORBITAL 35 occ= 2.0000 eig= -0.6780 GROUP= 2
DUMP ORBITAL 36.1 AS ORBITAL 36 occ= 2.0000 eig= -0.6724 GROUP= 2
DUMP ORBITAL 37.1 AS ORBITAL 37 occ= 2.0000 eig= -0.6380 GROUP= 2
DUMP ORBITAL 38.1 AS ORBITAL 38 occ= 2.0000 eig= -0.6291 GROUP= 2
DUMP ORBITAL 39.1 AS ORBITAL 39 occ= 2.0000 eig= -0.6144 GROUP= 2
DUMP ORBITAL 40.1 AS ORBITAL 40 occ= 2.0000 eig= -0.5902 GROUP= 2
DUMP ORBITAL 41.1 AS ORBITAL 41 occ= 2.0000 eig= -0.5138 GROUP= 2
DUMP ORBITAL 42.1 AS ORBITAL 42 occ= 1.0000 eig= -0.6544 GROUP= 1
Total charge: 83.000000
**********************************************************************************************************************************
HF-SCF HF-SCF
-573.40181956 -573.75105039
**********************************************************************************************************************************
Variable memory released
--
Enrico Bodo - Assistant Professor in Theoretical Chemistry
Sapienza University of Rome
Department of Chemistry
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