[molpro-user] nuclear energy molpro 2008
jacek klos
jklos at umd.edu
Thu Aug 13 20:09:15 BST 2009
Hi Jiri,
I tested it on the H2, and the difference between 2008.1 and 2006.2
nuclear repulsion energy is
2008.1 0.74532001 and 2006.2: 0.74532007
for the following input:
***halotane
basis=vdz;
geomtyp=xyz;
geometry={
2
H 0 0 0
H 0 0 0.71
}
hf
---
The value of nuclear energy for your input of halotan obtained in
2008.1 is similar to the one
in Qchem (666.4995541125), but not exactly the same.
This looks like a issue with a conversion factor from Bohr to Angstrom.
When I put the value in bohr for H2 that is assigned in 2008.1
(1.341705553)
to 2006.2 version, the repulsion energy is the same. In 2006.2 the
0.71Angstrom is given 1.341705452 bohr
If you look at your coordinates you will see they slightly differ in
bohrs between 2006.2 and 2008.1 outputs.
Looks like in 2006.2 the bohr to angstrom is 0.529177248882087 (TOA
in manual 0.529177249, consistent),
but in 2008.1, it looks like the conversion factor is
0.529177209118034 (in manual still TOA is shown as 0.529177249)
Indeed en=1*toa shows that en=0.52917721 in 2008.1 version.
Hope that helps
Best
Jacek
On Aug 13, 2009, at 5:35 AM, Jiří Hostaš wrote:
> Hi,
> I am not sure if is this bug but I did same testing jobs with molpro
> 2006 and molpro 2008 for the same geometry and I got different nuclear
> repulsion energies (quite big differencies, e.g. for halotan:
> NUCLEAR REPULSION ENERGY: 666.49960223 and 666.49955185 in Hartree,
> big difference for this small molecule: 0.031 kcal/mol).
>
>
> Here is the input for both jobs:
>
> ***halotane
> file,2,h2.wf,new;
> punch,h2.pun;
> basis=vdz;
> geomtyp=xyz;
> geometry={
> 8
>
> C -0.177240 -0.367710 0.534330
> H -0.208320 -0.348710 1.617990
> Br 1.564170 0.253300 -0.001810
> Cl -0.491650 -2.011580 -0.007290
> C -1.262020 0.573190 0.010860
> F -1.056710 1.806910 0.478230
> F -1.295580 0.621920 -1.315380
> F -2.456640 0.166380 0.449330
> }
>
> hf
>
> ---
>
> And outputs for both jobs are here:
>
> ---
>
> Linux b19 2.6.27.2-client #1 SMP Wed Oct 22 11:47:50 CEST 2008
> x86_64 GNU/Linux
> Tue Aug 11 14:08:27 CEST 2009
>
> /usr/local/programs/molpro/2006.1/arch/amd64-pgi61-acml-tcgmsg-lf/
> lib/molprop_2006_1_i8_x86_64_tcgmsg.exe,
> len=105
> -master, len=7
> b19.uochb.cas.cz, len=16
> 42806, len=5
> 1, len=1
> 1, len=1
> 0, len=1
> 0, len=1
>
> MPP nodes nproc
> b19 1
> ga_uses_ma=false, calling ma_init with nominal heap.
> GA-space will be limited to 8.0 MW (determined by -G option)
>
> Primary working directories: /scratch/hostas/Molpro_16177
> Secondary working directories: /scratch/hostas/Molpro_16177
>
> CPU=Intel(R) Xeon(R) CPU E5430 @ 2.66GHz:Intel(R) Xeon(R)
> CPU E5430 @ 2.66GHz:Intel(R) Xeon(R) CPU E5430 @
> 2.66GHz:Intel(R) Xeon(R) CPU E5430 @ 2.66GHz:Intel(R)
> Xeon(R) CPU E5430 @ 2.66GHz 2659.986:2659.9
>
>
> MPP tuning parameters: Latency= 0 Microseconds, Broadcast
> speed= 0 MB/sec
> default implementation of scratch files=df
>
> ***,
> file,2,h2.wf,new;
> punch,h2.pun;
> basis=vdz;
> geomtyp=xyz;
> geometry={
> 8
> C -0.177240 -0.367710 0.534330
> H -0.208320 -0.348710 1.617990
> Br 1.564170 0.253300 -0.001810
> Cl -0.491650 -2.011580 -0.007290
> C -1.262020 0.573190 0.010860
> F -1.056710 1.806910 0.478230
> F -1.295580 0.621920 -1.315380
> F -2.456640 0.166380 0.449330
> }
>
> hf
>
>
> Variables initialized (517), CPU time= 0.00 sec
> Commands initialized (293), CPU time= 0.01 sec, 434 directives.
> Default parameters read. Elapsed time= 0.06 sec
> Checking input...
> Passed
> 1
>
>
> *** PROGRAM SYSTEM MOLPRO
> ***
> Copyright, University College Cardiff
> Consultants Limited, 2004
>
> Version 2006.1 linked 22 Feb 2007
> 10:26:54
>
>
> **********************************************************************************************************************************
> LABEL *
> Linux-2.6.27.2-client/b19(x86_64) 64 bit mpp version (pgf6.1-1/acml)
> DATE: 11-Aug-09 TIME: 14:08:28
> **********************************************************************************************************************************
>
> Patch level: 61
> **********************************************************************************************************************************
>
> Variable memory set to 8000000 words, buffer space 230000 words
>
>
>
> Permanent file 2 h2.wf assigned. Implementation=df
>
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 2 1 0.03 500
> VAR
>
> PROGRAMS * TOTAL FILE
> CPU TIMES * 0.11 0.00
> REAL TIME * 0.14 SEC
> DISK USED * 0.03 MB
> **********************************************************************************************************************************
>
> PUNCHFILE H2.PUN OPENED
> SETTING BASIS = VDZ
> SETTING GEOMTYP = XYZ
>
>
> Recomputing integrals since basis changed
>
>
> Using spherical harmonics
>
> Library entry C S cc-pVDZ selected for orbital
> group 1
> Library entry C P cc-pVDZ selected for orbital
> group 1
> Library entry C D cc-pVDZ selected for orbital
> group 1
> Library entry H S cc-pVDZ selected for orbital
> group 2
> Library entry H P cc-pVDZ selected for orbital
> group 2
> Library entry BR S cc-pVDZ selected for orbital
> group 3
> Library entry BR P cc-pVDZ selected for orbital
> group 3
> Library entry BR D cc-pVDZ selected for orbital
> group 3
> Library entry CL S cc-pVDZ selected for orbital
> group 4
> Library entry CL P cc-pVDZ selected for orbital
> group 4
> Library entry CL D cc-pVDZ selected for orbital
> group 4
> Library entry F S cc-pVDZ selected for orbital
> group 5
> Library entry F P cc-pVDZ selected for orbital
> group 5
> Library entry F D cc-pVDZ selected for orbital
> group 5
>
> 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 C 6.00 -0.334935034 -0.694871143 1.009737287
> 2 C 6.00 -2.384871992 1.083172039 0.020522424
> 3 H 1.00 -0.393667718 -0.658966349 3.057557752
> 4 BR 35.00 2.955852700 0.478667593 -0.003420404
> 5 CL 17.00 -0.929083782 -3.801335004 -0.013776102
> 6 F 9.00 -1.996892349 3.414564786 0.903723660
> 7 F 9.00 -2.448291196 1.175258387 -2.485707771
> 8 F 9.00 -4.642376453 0.314412610 0.849110578
>
> Bond lengths in Bohr (Angstrom)
>
> 1-2 2.888291041 1-3 2.048977144 1-4 3.637714335 1-5
> 3.324260837 2-4 5.374880382
> (1.528417907) (1.084272089) (1.924995664)
> (1.759123205) (2.844264414)
>
> 2-6 2.523086357 2-7 2.508723118 2-8 2.524653596 3-4
> 4.677936007 4-5 5.780247481
> (1.335159897) (1.327559198) (1.335989244)
> (2.475457307) (3.058775460)
>
> Bond angles
>
> 1-2-4 39.38130669 1-2-6 109.86507600 1-2-7 112.50038119
> 1-2-8 109.55923430
>
> 4-3-4 47.91461964 1-4-2 30.24949616 1-4-3 24.70972550
> 1-4-5 32.17980445
>
> 1-5-4 35.64745290 2-1-3 108.12953663 2-1-4 110.36919716
> 2-1-5 110.05780770
>
> 2-4-3 46.60385517 2-4-5 54.22886880 3-1-4 107.37565486
> 3-1-5 108.60065784
>
> 3-4-5 48.68913370 4-1-5 112.17274266 4-2-6 87.28822154
> 4-2-7 91.42090900
>
> 4-2-8 148.83901681 6-2-7 108.64295290 6-2-8 107.69688300
> 7-2-8 108.44808562
>
> NUCLEAR CHARGE: 92
> NUMBER OF PRIMITIVE AOS: 267
> NUMBER OF SYMMETRY AOS: 255
> NUMBER OF CONTRACTIONS: 120 ( 120A )
> NUMBER OF CORE ORBITALS: 24 ( 24A )
> NUMBER OF VALENCE ORBITALS: 29 ( 29A )
>
>
> NUCLEAR REPULSION ENERGY 666.49960223
>
>
> Eigenvalues of metric
>
> 1 0.321E-02 0.758E-02 0.103E-01 0.146E-01 0.149E-01 0.166E-01
> 0.236E-01 0.332E-01
>
>
> Contracted 2-electron integrals neglected if value below 1.0D-11
> AO integral compression algorithm 1 Integral accuracy 1.0D-11
>
> 100.663 MB (compressed) written to integral file ( 41.3%)
>
> Node minimum: 100.663 MB, node maximum: 100.663 MB
>
>
> NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 26357430. BUFFER
> LENGTH: 32768
> NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 7294319 RECORD
> LENGTH: 524288
>
> Memory used in sort: 7.85 MW
>
> SORT1 READ 30389395. AND WROTE 24375706. INTEGRALS IN 73
> RECORDS. CPU TIME: 0.76 SEC, REAL TIME: 1.30 SEC
> SORT2 READ 24375706. AND WROTE 26357430. INTEGRALS IN 384
> RECORDS. CPU TIME: 1.10 SEC, REAL TIME: 1.51 SEC
>
> Node minimum: 26357430. Node maximum: 26357430. integrals
>
> OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000
> 0.000000
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 19 88.38 500 610 700
> 900 950 970 1000 1100 1400 1410
> VAR BASINP GEOM
> SYMINP ZMAT AOBASIS BASIS S T V
> 1200 1210 1080
> 1600 129 960 1650 1300 1700
> H0 H01 AOSYM
> SMH P2S ABASIS MOLCAS ERIS OPER
>
> 2 4 1.14 500 610 700
> 1000
> VAR BASINP
> GEOM BASIS
>
> PROGRAMS * TOTAL INT FILE
> CPU TIMES * 9.86 9.72 0.00
> REAL TIME * 11.22 SEC
> DISK USED * 479.95 MB
> **********************************************************************************************************************************
>
> 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J.
> Werner
>
>
> NUMBER OF ELECTRONS: 46+ 46-
> CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.84E-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. Occupancy: 46
>
> Molecular orbital dump at record 2100.2
>
> ITERATION DDIFF GRAD ENERGY 2-EL.EN.
> DIPOLE MOMENTS DIIS
> 1 0.000D+00 0.000D+00 -3406.37032082 3978.813992
> -0.081421 0.045402 0.821810 0
> 2 0.000D+00 0.102D-01 -3406.47254609 3986.863625
> 0.494312 -0.255964 0.336583 1
> 3 0.213D-01 0.674D-02 -3406.53597687 3985.225483
> 0.210787 -0.118877 0.552535 2
> 4 0.782D-02 0.765D-03 -3406.53746805 3984.945508
> 0.243163 -0.126589 0.531257 3
> 5 0.124D-02 0.249D-03 -3406.53765479 3985.035060
> 0.240430 -0.127813 0.538015 4
> 6 0.498D-03 0.575D-04 -3406.53766586 3985.077085
> 0.243296 -0.128027 0.533350 5
> 7 0.115D-03 0.230D-04 -3406.53766739 3985.060938
> 0.243078 -0.127892 0.533640 6
> 8 0.451D-04 0.443D-05 -3406.53766749 3985.061926
> 0.243562 -0.128132 0.533480 7
> 9 0.124D-04 0.138D-05 -3406.53766749 3985.062248
> 0.243555 -0.128060 0.533370 7
> 10 0.395D-05 0.295D-06 -3406.53766749 3985.062038
> 0.243604 -0.128087 0.533376 0
> G
> Final occupancy: 46
>
> !RHF STATE 1.1 ENERGY -3406.537667493915
> Nuclear energy 666.49960223
> One-electron energy -6065.56828853
> Two-electron energy 1992.53101881
> Virial quotient -1.00025469
> !RHF STATE 1.1 DIPOLE MOMENT 0.24360355 -0.12808655
> 0.53337559
> Dipole moment /Debye 0.61913791 -0.32554220
> 1.35561672
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 19 88.38 500 610 700
> 900 950 970 1000 1100 1400 1410
> VAR BASINP GEOM
> SYMINP ZMAT AOBASIS BASIS S T V
> 1200 1210 1080
> 1600 129 960 1650 1300 1700
> H0 H01 AOSYM
> SMH P2S ABASIS MOLCAS ERIS OPER
>
> 2 5 1.46 500 610 700
> 1000 2100
> VAR BASINP GEOM
> BASIS RHF
>
> PROGRAMS * TOTAL HF INT FILE
> CPU TIMES * 14.80 4.95 9.72 0.00
> REAL TIME * 16.63 SEC
> DISK USED * 481.63 MB
> **********************************************************************************************************************************
>
> HF-SCF
> -3406.53766749
> **********************************************************************************************************************************
> Variable memory released
> tmp = /home/hostas/pdir//usr/local/programs/molpro/2006.1/arch/amd64-
> pgi61-acml-tcgmsg-lf/lib/molprop_2006_1_i8_x86_64_tcgmsg.exe.p
> Creating: host=b19, user=hostas,
> file=/usr/local/programs/molpro/2006.1/arch/amd64-pgi61-
> acml-tcgmsg-lf/lib/molprop_2006_1_i8_x86_64_tcgmsg.exe,
> port=4280
> 14.82user 1.62system 0:17.82elapsed 92%CPU (0avgtext+0avgdata
> 0maxresident)k
> 0inputs+0outputs (12major+26606minor)pagefaults 0swaps
>
>
>
>
>
>
> Linux b18 2.6.27.2-client #1 SMP Wed Oct 22 11:47:50 CEST 2008
> x86_64 GNU/Linux
> Tue Aug 11 14:08:56 CEST 2009
>
>
> Primary working directories : /scratch/hostas/Molpro_14920
> Secondary working directories : /scratch/hostas/Molpro_14920
> Wavefunction directory : /home/hostas/zkouska_M08_simple/
> Main file repository : /scratch/hostas/Molpro_14920/
>
> cpu : Intel(R) Xeon(R) CPU E5430 @ 2.66GHz 2659.981
> MHz
> FC : /usr/local/programs/common/intel/compiler/11.0/081/bin/
> intel64/ifort
> FCVERSION : 11.0
> BLASLIB : -L/usr/local/programs/common/intel/mkl/10.1.1.019/lib/
> em64t
> -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -lguide -op
> id : uo
>
> mxmblk=64; mxmbln=64; ncache=12288; mindgm=20; mindgv=120; mindgc=12;
> mindgl=7; mindgr=8; noblas=0; nroll=2; minvec=7
> default implementation of scratch files=df
>
> ***,
> file,2,h2.wf,new;
> punch,h2.pun;
> basis=vdz;
> geomtyp=xyz;
> geometry={
> 8
> C -0.177240 -0.367710 0.534330
> H -0.208320 -0.348710 1.617990
> Br 1.564170 0.253300 -0.001810
> Cl -0.491650 -2.011580 -0.007290
> C -1.262020 0.573190 0.010860
> F -1.056710 1.806910 0.478230
> F -1.295580 0.621920 -1.315380
> F -2.456640 0.166380 0.449330
> }
>
> hf
>
>
> Variables initialized (600), CPU time= 0.00 sec
> Commands initialized (357), CPU time= 0.01 sec, 465 directives.
> Default parameters read. Elapsed time= 0.06 sec
> Checking input...
> Passed
> 1
>
>
> *** PROGRAM SYSTEM MOLPRO
> ***
> Copyright, University College Cardiff
> Consultants Limited, 2004
>
> Version 2008.1 linked 28 Jul 2009
> 13:19:11
>
>
> **********************************************************************************************************************************
> LABEL *
> Linux-2.6.27.2-client/b18(x86_64) 64 bit version
> DATE: 11-Aug-09 TIME: 14:08:56
> **********************************************************************************************************************************
>
> Patch level: 42
> **********************************************************************************************************************************
>
> Variable memory set to 8388608 words, buffer space 230000 words
>
>
>
> Permanent file 2 h2.wf assigned. Implementation=df
>
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 2 1 0.03 500
> VAR
>
> PROGRAMS * TOTAL FILE
> CPU TIMES * 0.06 0.00
> REAL TIME * 0.23 SEC
> DISK USED * 0.03 MB
> **********************************************************************************************************************************
>
> PUNCHFILE H2.PUN OPENED
> SETTING BASIS = VDZ
> SETTING GEOMTYP = XYZ
>
>
> Recomputing integrals since basis changed
>
>
> Using spherical harmonics
>
> Library entry C S cc-pVDZ selected for orbital
> group 1
> Library entry C P cc-pVDZ selected for orbital
> group 1
> Library entry C D cc-pVDZ selected for orbital
> group 1
> Library entry H S cc-pVDZ selected for orbital
> group 2
> Library entry H P cc-pVDZ selected for orbital
> group 2
> Library entry BR S cc-pVDZ selected for orbital
> group 3
> Library entry BR P cc-pVDZ selected for orbital
> group 3
> Library entry BR D cc-pVDZ selected for orbital
> group 3
> Library entry CL S cc-pVDZ selected for orbital
> group 4
> Library entry CL P cc-pVDZ selected for orbital
> group 4
> Library entry CL D cc-pVDZ selected for orbital
> group 4
> Library entry F S cc-pVDZ selected for orbital
> group 6
> Library entry F P cc-pVDZ selected for orbital
> group 6
> Library entry F D cc-pVDZ selected for orbital
> group 6
>
> 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 C 6.00 -0.334935060 -0.694871196 1.009737364
> 2 H 1.00 -0.393667748 -0.658966399 3.057557983
> 3 BR 35.00 2.955852923 0.478667629 -0.003420404
> 4 CL 17.00 -0.929083853 -3.801335291 -0.013776103
> 5 C 6.00 -2.384872172 1.083172121 0.020522426
> 6 F 9.00 -1.996892500 3.414565044 0.903723728
> 7 F 9.00 -2.448291381 1.175258476 -2.485707959
> 8 F 9.00 -4.642376803 0.314412634 0.849110643
>
> Bond lengths in Bohr (Angstrom)
>
> 1-2 2.048977299 1-3 3.637714610 1-4 3.324261088 1-5
> 2.888291259 2-3 4.677936361
> (1.084272089) (1.924995664) (1.759123205)
> (1.528417907) (2.475457307)
>
> 3-4 5.780247918 3-5 5.374880788 5-6 2.523086548 5-7
> 2.508723307 5-8 2.524653787
> (3.058775460) (2.844264414) (1.335159897)
> (1.327559198) (1.335989244)
>
> Bond angles
>
> 1-2-3 47.91461964 1-3-2 24.70972550 1-3-4 32.17980445
> 1-3-5 30.24949616
>
> 1-4-3 35.64745290 1-5-3 39.38130669 1-5-6 109.86507600
> 1-5-7 112.50038119
>
> 1-5-8 109.55923430 2-1-3 107.37565486 2-1-4 108.60065784
> 2-1-5 108.12953663
>
> 2-3-4 48.68913370 2-3-5 46.60385517 3-1-4 112.17274266
> 3-1-5 110.36919716
>
> 3-5-6 87.28822154 3-5-7 91.42090900 3-5-8 148.83901681
> 4-1-5 110.05780770
>
> 4-3-5 54.22886880 6-5-7 108.64295290 6-5-8 107.69688300
> 7-5-8 108.44808562
>
> NUCLEAR CHARGE: 92
> NUMBER OF PRIMITIVE AOS: 267
> NUMBER OF SYMMETRY AOS: 255
> NUMBER OF CONTRACTIONS: 120 ( 120A )
> NUMBER OF CORE ORBITALS: 24 ( 24A )
> NUMBER OF VALENCE ORBITALS: 29 ( 29A )
>
>
> NUCLEAR REPULSION ENERGY 666.49955185
>
>
> Eigenvalues of metric
>
> 1 0.321E-02 0.758E-02 0.103E-01 0.146E-01 0.149E-01 0.166E-01
> 0.236E-01 0.332E-01
>
>
> Contracted 2-electron integrals neglected if value below 1.0D-11
> AO integral compression algorithm 1 Integral accuracy 1.0D-11
>
> 100.139 MB (compressed) written to integral file ( 41.4%)
>
>
> NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 26357430. BUFFER
> LENGTH: 32768
> NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 7682213 RECORD
> LENGTH: 524288
>
> Memory used in sort: 8.24 MW
>
> SORT1 READ 30272181. AND WROTE 24375707. INTEGRALS IN 73
> RECORDS. CPU TIME: 0.73 SEC, REAL TIME: 1.31 SEC
> SORT2 READ 24375707. AND WROTE 26357430. INTEGRALS IN 382
> RECORDS. CPU TIME: 1.11 SEC, REAL TIME: 1.57 SEC
>
> FILE SIZES: FILE 1: 102.9 MBYTE, FILE 4: 306.2 MBYTE, TOTAL:
> 409.1 MBYTE
>
> OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000
> 0.000000
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 19 88.68 500 610 700
> 900 950 970 1000 129 960 1100
> VAR BASINP GEOM
> SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
> 1400 1410 1200
> 1210 1080 1600 1650 1300 1700
> T V H0
> H01 AOSYM SMH MOLCAS ERIS OPER
>
> 2 4 1.25 500 610 700
> 1000
> VAR BASINP GEOM
> BASIS
>
> PROGRAMS * TOTAL INT FILE
> CPU TIMES * 7.77 7.71 0.00
> REAL TIME * 10.28 SEC
> DISK USED * 410.73 MB
> **********************************************************************************************************************************
>
> 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J.
> Werner
>
>
> NUMBER OF ELECTRONS: 46+ 46-
> CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.84E-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. Occupancy: 46
>
> Molecular orbital dump at record 2100.2
>
> ITERATION DDIFF GRAD ENERGY 2-EL.EN.
> DIPOLE MOMENTS DIIS
> 1 0.000D+00 0.000D+00 -3406.37032075 3978.813893
> -0.081421 0.045402 0.821810 0
> 2 0.000D+00 0.102D-01 -3406.47254604 3986.863524
> 0.494313 -0.255964 0.336583 1
> 3 0.213D-01 0.674D-02 -3406.53597686 3985.225383
> 0.210787 -0.118877 0.552535 2
> 4 0.782D-02 0.765D-03 -3406.53746804 3984.945408
> 0.243163 -0.126589 0.531258 3
> 5 0.124D-02 0.249D-03 -3406.53765478 3985.034960
> 0.240430 -0.127813 0.538015 4
> 6 0.498D-03 0.575D-04 -3406.53766585 3985.076985
> 0.243296 -0.128027 0.533350 5
> 7 0.115D-03 0.230D-04 -3406.53766738 3985.060838
> 0.243078 -0.127892 0.533640 6
> 8 0.451D-04 0.443D-05 -3406.53766747 3985.061826
> 0.243562 -0.128132 0.533480 7
> 9 0.124D-04 0.138D-05 -3406.53766748 3985.062148
> 0.243555 -0.128060 0.533370 7
> 10 0.395D-05 0.295D-06 -3406.53766748 3985.061938
> 0.243604 -0.128087 0.533376 0
>
> Final occupancy: 46
>
> !RHF STATE 1.1 Energy -3406.537667483082
> Nuclear energy 666.49955185
> One-electron energy -6065.56818808
> Two-electron energy 1992.53096875
> Virial quotient -1.00025469
> !RHF STATE 1.1 Dipole moment 0.24360370 -0.12808661
> 0.53337566
> Dipole moment /Debye 0.61913830 -0.32554236
> 1.35561692
>
> Orbital energies:
>
> 1.1 2.1 3.1 4.1 5.1
> 6.1 7.1 8.1 9.1 10.1
> -490.102370 -104.865972 -65.238647 -58.595675 -58.594063
> -58.594045 -26.363068 -26.362179 -26.362040 -11.537769
>
> 11.1 12.1 13.1 14.1 15.1
> 16.1 17.1 18.1 19.1 20.1
> -11.396073 -10.593517 -9.887330 -8.061118 -8.057327
> -8.057213 -7.501042 -7.491173 -7.491013 -3.238256
>
> 21.1 22.1 23.1 24.1 25.1
> 26.1 27.1 28.1 29.1 30.1
> -3.233401 -3.233262 -3.221659 -3.221639 -1.759314
> -1.661548 -1.659862 -1.212784 -1.076622 -1.016689
>
> 31.1 32.1 33.1 34.1 35.1
> 36.1 37.1 38.1 39.1 40.1
> -0.915298 -0.849331 -0.845184 -0.796658 -0.730625
> -0.728347 -0.685024 -0.680873 -0.663574 -0.646686
>
> 41.1 42.1 43.1 44.1 45.1
> 46.1 47.1 48.1
> -0.607171 -0.581852 -0.483716 -0.477583 -0.440113
> -0.434419 0.112005 0.169998
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 13.07user 1.86system 0:16.55elapsed 90%CPU (0avgtext+0avgdata
> 0maxresident)k
> 0inputs+0outputs (146major+23398minor)pagefaults 0swaps
> 1 19 88.68 500 610 700
> 900 950 970 1000 129 960 1100
> VAR BASINP GEOM
> SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
> 1400 1410 1200
> 1210 1080 1600 1650 1300 1700
> T V H0
> H01 AOSYM SMH MOLCAS ERIS OPER
>
> 2 5 1.57 500 610 700
> 1000 2100
> VAR BASINP GEOM
> BASIS RHF
>
> PROGRAMS * TOTAL HF INT FILE
> CPU TIMES * 13.04 5.27 7.71 0.00
> REAL TIME * 16.39 SEC
> DISK USED * 410.73 MB
> **********************************************************************************************************************************
>
> HF-SCF
> -3406.53766748
> **********************************************************************************************************************************
>
>
>
>
> Thanks you for your reply in advance.
>
> Jiri Hostas
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
---------------------------------------
Jacek Klos, Ph. D.
Department of Chemistry and Biochemistry
University of Maryland
College Park, MD 20742 USA
tel: 1-301-405-1822
fax: 1-301-314-9121
http://www.researcherid.com/rid/A-6457-2008
----------------------------------------
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