[molpro-user] One question on a DFT geometry optimization job (fwd)
Guishan Zheng
guishan at euch4e.chem.emory.edu
Mon Apr 18 09:04:26 BST 2005
Dear all,
Enclosed is one typical output file for my recent calculation with DFT on
Ir2. You could find that the job is stopped on the second geometry
optimization piont due to error "ERROR IN SCFOCC. CLOSED-SHELL INPUT
INCONSISTENT WITH WAVEFUNCTION SYMMETRY 3". In fact, all my DFT jobs with
ungerade symmetry state have the same error as this one, but gerade
symmetry states ran fine. I am wondering whether you could do me a favor
to let me know of the error reason and how I could solve the problem. Any
your kind help and time is highly appreciated.
Thanks,
Guishan Zheng
--------------------------------------------
Chemistry Department
Emory University
1515 Dickey DR
Atlanta, GA 30322
Fax:1-404-727-7412
http://euch4m.chem.emory.edu/guishan
--------------------------------------------
Constant dripping wears away a stone .
-------------- next part --------------
This MOLPRO 2002.6 (patched version) job is running on host node33
Thu Apr 7 02:12:51 EDT 2005
Current directory: /home/guishan/Ir_cluster/Ir2/quintet/dft/opt/pbe0
Primary working directories: /scratch
Secondary working directories: /scratch
blaslib=default
mxmblk= 32 mxmbln= 32 ncache=131072 mindgm= 32 mindgv= 32 mindgc= 24 mindgl= 8 mindgr= 4 noblas=0 nroll=2 minvec=7
default implementation of scratch files=df
***,
memory,200,m;
basis={
s,IR,0.152937090E+02,0.135736820E+02,0.581627400E+01,0.119552100E+01,0.565776000E+00,0.140527000E+00,0.508200000E-01,0.150000000E-01
c,1.3,-0.167503390E+01, 0.239346480E+01,-0.165049790E+01
c,4.4, 0.100000000E+01
c,5.5, 0.100000000E+01
c,6.6, 0.100000000E+01
c,7.7, 0.100000000E+01
c,8.8, 0.100000000E+01
p,IR,0.866979600E+01,0.624561400E+01,0.196638400E+01,0.102020600E+01,0.406580000E+00,0.901160000E-01,0.273640000E-01
c,1.2, 0.867714200E+00,-0.181448260E+01
c,3.4, 0.270945400E+00, 0.754044300E+00
c,5.5, 0.100000000E+01
c,6.6, 0.100000000E+01
c,7.7, 0.100000000E+01
d,IR,0.369948500E+01,0.336174300E+01,0.117452500E+01,0.470176000E+00,0.157678000E+00,0.500000000E-01
c,1.4,-0.597310400E+00, 0.611225200E+00, 0.473293900E+00, 0.575530200E+00
c,5.5, 0.100000000E+01
c,6.6, 0.100000000E+01
! Effective Core Potentials
! -------------------------
ECP,ir,60,5;
1; ! H POTENTIAL
2, 1.00000000,.000000000;
2; ! S-H POTENTIAL
2, 13.6522030,732.269200;
2, 6.82610100,26.4847210;
2; ! P-H POTENTIAL
2, 10.2798680,299.489474;
2, 5.13993400,26.4662340;
2; ! D-H POTENTIAL
2, 7.34985900,124.457595;
2, 3.67492900,14.0359950;
1; ! F-H POTENTIAL
2, 3.03407200,21.5310310;
1; ! G-H POTENTIAL
2, 4.80885700,-21.607597;
}
zmat
Ir
Ir 1 r(i)
end
r(1)=4.6
uks,pbe0;
wf,34,3,4;
optg;
put,molden, ir2_q_3.mol
---
Variables initialized (303), CPU time= 0.01 sec
Default parameters read. Elapsed time= 0.01 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2004
Version 2002.6 linked 4 Sep 2004 14:45:42
**********************************************************************************************************************************
LABEL *
Linux-2.6.6-suse91-osmp/node33(x86_64) 64 bit version DATE: 7-Apr-05 TIME: 02:12:51
**********************************************************************************************************************************
Installed patches: altix_reshape amd64_ifc_i8_blas4a ampr blas_mkl_ia32 cardiff_doc cardiff_driver
cidps_orthp citation compress configure_xeon darwin_conf defbas_update
dft_orbital_hi enest_dummy erel_variables fujitsu-ssl2 fujitsu_conf ga_conflict2
hpux1131 ia64root_check lapack_init largefiles merge_orbdom mkl60
mkl61 modelopt molden_orbital_normalization mpputil mxm_fujitsu natorb
nec_parse opteron2 opteron6 opteron_conf opteron_parse2 parse_i686_i4_compat
parse_ia64 patcher_printf pathf90 posinp project_dav prop_qm
pseudo_libmol2 readop_multipole_nps rpm_key sse2 sun_forte8 sx_updates
updui_trap_overflow wrapper_makefile
**********************************************************************************************************************************
SETTING R(1) = 4.60000000
Variable memory set to 200000000 words, buffer space 230000 words
Using spherical harmonics
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 masses
Molecule type: Linear
Symmetry elements: X,Y,Z
Rotational constants: 0.8874230 0.8874230 0.0000000 GHz
Point group D2h
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 IR 17.00 0.000000000 0.000000000 -2.300000000
2 IR 17.00 0.000000000 0.000000000 2.300000000
Bond lengths in Bohr (Angstrom)
1--2 4.600000000
(2.434215345)
NUCLEAR CHARGE: 34
NUMBER OF PRIMITIVE AOS: 130
NUMBER OF SYMMETRY AOS: 118
NUMBER OF CONTRACTIONS: 72 ( 17Ag + 8B3u + 8B2u + 3B1g + 17B1u + 8B2g + 8B3g + 3Au )
NUMBER OF CORE ORBITALS: 8 ( 2Ag + 1B3u + 1B2u + 0B1g + 2B1u + 1B2g + 1B3g + 0Au )
NUMBER OF VALENCE ORBITALS: 12 ( 3Ag + 1B3u + 1B2u + 1B1g + 3B1u + 1B2g + 1B3g + 1Au )
NUCLEAR REPULSION ENERGY 62.82608696
EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2
EXTRA SYMMETRY OF AOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2
Eigenvalues of metric
1 0.152E-01 0.207E-01 0.603E-01 0.107E+00 0.300E+00 0.335E+00 0.370E+00 0.392E+00
2 0.117E+00 0.308E+00 0.363E+00 0.770E+00 0.856E+00 0.179E+01 0.195E+01 0.349E+01
3 0.117E+00 0.308E+00 0.363E+00 0.770E+00 0.856E+00 0.179E+01 0.195E+01 0.349E+01
4 0.370E+00 0.103E+01 0.238E+01
5 0.838E-03 0.571E-02 0.135E-01 0.509E-01 0.111E+00 0.199E+00 0.206E+00 0.308E+00
6 0.208E-01 0.841E-01 0.190E+00 0.268E+00 0.765E+00 0.102E+01 0.164E+01 0.237E+01
7 0.208E-01 0.841E-01 0.190E+00 0.268E+00 0.765E+00 0.102E+01 0.164E+01 0.237E+01
8 0.199E+00 0.616E+00 0.140E+01
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
5.243 MB (compressed) written to integral file ( 54.1%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 481182. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 481182 RECORD LENGTH: 524288
Memory used in sort: 1.04 MW
SORT1 READ 1236864. AND WROTE 433986. INTEGRALS IN 2 RECORDS. CPU TIME: 0.08 SEC, REAL TIME: 0.10 SEC
SORT2 READ 433986. AND WROTE 481182. INTEGRALS IN 20 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.06 SEC
FILE SIZES: FILE 1: 8.3 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 16.8 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 20 5.19 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1420 1200 1210 1080 1600 129 1650 1300 1700
V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 1.49 1.45
REAL TIME * 1.64 SEC
DISK USED * 17.20 MB
**********************************************************************************************************************************
Density functional group PBE0=PBE0DF
Functional: PBE0DF(Automatically generated PBE0) Gradient terms: 1
Exact exchange will be calculated, factor: 0.2500
Functional: PBE0DF Factor: 1.0000
Generate new grid on record 1800.2
116842 words reserved for DFT integration
PROGRAM * UKS-SCF (Unrestricted Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993
NUMBER OF ELECTRONS: 19+ 15- SPACE SYMMETRY=3 SPIN SYMMETRY=Quintet
CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (ALPHA) 0.00 (BETA)
Molecular orbital dump at record 2200.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -199.27351799 544.928451 0.000000 0.000000 0.000000 0
2 0.562D+00 0.000D+00 -205.54851018 519.385800 0.000000 0.000000 0.000000 0
3 0.236D+00 0.000D+00 -208.45136373 469.206156 0.000000 0.000000 0.000000 0
4 0.967D-01 0.959D-02 -208.49050564 455.638892 0.000000 0.000000 0.000000 1
5 0.906D-01 0.965D-02 -208.38063443 478.084010 0.000000 0.000000 0.000000 1
6 0.113D+00 0.171D-01 -207.81623496 430.284820 0.000000 0.000000 0.000000 1
7 0.157D+00 0.404D-01 -207.64027939 497.186294 0.000000 0.000000 0.000000 1
8 0.775D+01 0.442D-01 -194.15506521 301.405263 0.000000 0.000000 0.000000 1
9 0.773D+01 0.148D+00 -204.46289479 526.569364 0.000000 0.000000 0.000000 1
10 0.662D+01 0.914D-01 -177.35660717 240.580573 0.000000 0.000000 0.000000 1
11 0.662D+01 0.162D+00 -203.20420489 532.543545 0.000000 0.000000 0.000000 1
12 0.112D+02 0.105D+00 -175.46931402 235.073685 0.000000 0.000000 0.000000 1
13 0.112D+02 0.167D+00 -203.09973163 532.922667 0.000000 0.000000 0.000000 1
14 0.111D+02 0.106D+00 -175.39896698 235.001616 0.000000 0.000000 0.000000 1
15 0.111D+02 0.167D+00 -203.09067533 532.949482 0.000000 0.000000 0.000000 1
16 0.111D+02 0.106D+00 -175.39165987 235.001134 0.000000 0.000000 0.000000 1
17 0.111D+02 0.167D+00 -203.08990035 532.951865 0.000000 0.000000 0.000000 1
18 0.111D+02 0.106D+00 -175.39060771 234.996007 0.000000 0.000000 0.000000 1
19 0.111D+02 0.167D+00 -203.08956035 532.952436 0.000000 0.000000 0.000000 1
20 0.111D+02 0.106D+00 -175.39088180 235.001504 0.000000 0.000000 0.000000 1
21 0.111D+02 0.167D+00 -203.08975707 532.952221 0.000000 0.000000 0.000000 1
22 0.111D+02 0.106D+00 -175.39047928 234.995985 0.000000 0.000000 0.000000 1
23 0.111D+02 0.167D+00 -203.08954071 532.952484 0.000000 0.000000 0.000000 1
24 0.111D+02 0.106D+00 -175.39086786 235.001514 0.000000 0.000000 0.000000 1
25 0.111D+02 0.167D+00 -203.08975435 532.952227 0.000000 0.000000 0.000000 1
26 0.111D+02 0.106D+00 -175.39047682 234.995984 0.000000 0.000000 0.000000 1
27 0.111D+02 0.167D+00 -203.08954033 532.952485 0.000000 0.000000 0.000000 1
28 0.111D+02 0.106D+00 -175.39086759 235.001514 0.000000 0.000000 0.000000 1
29 0.111D+02 0.167D+00 -203.08975430 532.952227 0.000000 0.000000 0.000000 1
30 0.111D+02 0.106D+00 -175.39047677 234.995984 0.000000 0.000000 0.000000 1
31 0.111D+02 0.167D+00 -203.08954032 532.952485 0.000000 0.000000 0.000000 1
32 0.111D+02 0.106D+00 -175.39086758 235.001514 0.000000 0.000000 0.000000 1
33 0.111D+02 0.167D+00 -203.08975430 532.952227 0.000000 0.000000 0.000000 1
34 0.111D+02 0.106D+00 -175.39047677 234.995984 0.000000 0.000000 0.000000 1
35 0.111D+02 0.167D+00 -203.08954032 532.952485 0.000000 0.000000 0.000000 1
36 0.111D+02 0.106D+00 -175.39086758 235.001514 0.000000 0.000000 0.000000 1
37 0.111D+02 0.167D+00 -203.08975430 532.952227 0.000000 0.000000 0.000000 1
38 0.111D+02 0.106D+00 -175.39047677 234.995984 0.000000 0.000000 0.000000 1
39 0.111D+02 0.167D+00 -203.08954032 532.952485 0.000000 0.000000 0.000000 1
?APPARENTLY NO CONVERGENCE, EXIT AFTER THREE FURTHER ITERATIONS
40 0.111D+02 0.106D+00 -175.39086758 235.001514 0.000000 0.000000 0.000000 1
41 0.111D+02 0.167D+00 -203.08975430 532.952227 0.000000 0.000000 0.000000 1
42 0.111D+02 0.106D+00 -175.39047677 234.995984 0.000000 0.000000 0.000000 1
43 0.111D+02 0.000D+00 -203.08954032 532.952485 0.000000 0.000000 0.000000 0
Final alpha occupancy: 5 2 2 1 4 2 2 1
Final beta occupancy: 3 2 2 1 3 2 1 1
!UKS STATE 1.3 ENERGY -203.08954032
Nuclear energy 62.82608696
One-electron energy -513.16816493
Two-electron energy 266.47624229
Density functional -19.22370463 PBE0DF=-19.22370463
Virial quotient -2.14433576
!UKS STATE 1.3 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000
EXPECTATION VALUE OF S**2: 6.00001494
Natural orbitals saved to record 2200.2 (Orbital set 3)
Orbital spaces for UNO-CAS (Min. occupation: 0.020 Max. occupation: 1.980):
Closed: 3 2 2 1 3 2 1 1
Active: 2 0 0 0 1 0 1 0
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 5.27 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1420 1200 1210 1080 1600 129 1650 1300 1700
V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1800
GRID
2 4 0.28 700 1000 1800 2200
GEOM BASIS GRID UHF
PROGRAMS * TOTAL UKS-SCF INT
CPU TIMES * 5.34 3.85 1.45
REAL TIME * 5.85 SEC
DISK USED * 17.20 MB
**********************************************************************************************************************************
STARTING GEOMETRY OPTIMIZATION FOR UKS-SCF
CONVERGENCE THRESHOLDS: 0.300D-03 (STEP) 0.300D-03 (GRADIENT) 0.100D-05 (ENERGY)
MAX. NUMBER OF STEPS: 50
GEOMETRY OPTIMIZATION STEP 1
1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh
Orbitals from record 2200.2
For positive spin:
Number of closed-shell orbitals: 19 ( 5 2 2 1 4 2 2 1 )
Number of occupied orbitals: 19 ( 5 2 2 1 4 2 2 1 )
For negative spin:
Number of closed-shell orbitals: 15 ( 3 2 2 1 3 2 1 1 )
Number of occupied orbitals: 15 ( 3 2 2 1 3 2 1 1 )
Number of electrons= 19+ 15- Space symmetry=3 Wavefunction type: UNRESTRICTED
Threshold for contributions to the gradient: .100E-08
DFT GRADIENT, EXFAC= 0.250
UKS GRADIENT FOR STATE 1.3
Atom dE/dx dE/dy dE/dz
1 0.000000000 0.000000000 1.805525546
2 0.000000000 0.000000000 -1.805525546
PROGRAM * OPT (Geometry optimization step) Author: F. Eckert
Sorry, Model Hessian not yet available for IR
Geometry written to block 1 of record 700
Using points 1 to 1 from record 700.1, wavefunction type=UKS-SCF
No hessian update for point 1
Quadratic Steepest Descent - Minimum Search
Optimization point 1
Variable Last Current Next Gradient Hessian
E(UKS-SCF) / Hartree 0.00000000 -203.08954032 0.00000000
R / BOHR 0.00000000 4.60000000 5.04999959 -1.80552555 1.00000000
Convergence: 0.00000000 (line search) 0.44999959 (total)
Recomputing integrals since geometry changed
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 2 of record 700
Orientation using atomic masses
Molecule type: Linear
Symmetry elements: X,Y,Z
Rotational constants: 0.7363150 0.7363150 0.0000000 GHz
Point group D2h
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 IR 17.00 0.000000000 0.000000000 -2.524999796
2 IR 17.00 0.000000000 0.000000000 2.524999796
Bond lengths in Bohr (Angstrom)
1--2 5.049999592
(2.672344892)
NUCLEAR CHARGE: 34
NUMBER OF PRIMITIVE AOS: 130
NUMBER OF SYMMETRY AOS: 118
NUMBER OF CONTRACTIONS: 72 ( 17Ag + 8B3u + 8B2u + 3B1g + 17B1u + 8B2g + 8B3g + 3Au )
NUMBER OF CORE ORBITALS: 8 ( 2Ag + 1B3u + 1B2u + 0B1g + 2B1u + 1B2g + 1B3g + 0Au )
NUMBER OF VALENCE ORBITALS: 12 ( 3Ag + 1B3u + 1B2u + 1B1g + 3B1u + 1B2g + 1B3g + 1Au )
NUCLEAR REPULSION ENERGY 57.22772739
EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2
EXTRA SYMMETRY OF AOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2
Eigenvalues of metric
1 0.157E-01 0.256E-01 0.683E-01 0.107E+00 0.307E+00 0.356E+00 0.359E+00 0.429E+00
2 0.117E+00 0.320E+00 0.358E+00 0.802E+00 0.853E+00 0.176E+01 0.199E+01 0.339E+01
3 0.117E+00 0.320E+00 0.358E+00 0.802E+00 0.853E+00 0.176E+01 0.199E+01 0.339E+01
4 0.359E+00 0.102E+01 0.229E+01
5 0.134E-02 0.785E-02 0.142E-01 0.589E-01 0.124E+00 0.206E+00 0.217E+00 0.302E+00
6 0.265E-01 0.936E-01 0.232E+00 0.279E+00 0.766E+00 0.106E+01 0.162E+01 0.233E+01
7 0.265E-01 0.936E-01 0.232E+00 0.279E+00 0.766E+00 0.106E+01 0.162E+01 0.233E+01
8 0.217E+00 0.655E+00 0.146E+01
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
5.243 MB (compressed) written to integral file ( 53.9%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 481182. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 481182 RECORD LENGTH: 524288
Memory used in sort: 1.04 MW
SORT1 READ 1236864. AND WROTE 433986. INTEGRALS IN 2 RECORDS. CPU TIME: 0.08 SEC, REAL TIME: 0.10 SEC
SORT2 READ 433986. AND WROTE 481182. INTEGRALS IN 20 RECORDS. CPU TIME: 0.04 SEC, REAL TIME: 0.06 SEC
FILE SIZES: FILE 1: 8.3 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 16.8 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
CPU FOR INTEGRALS: 1.4 SEC
********************************************************************************************************************************
Density functional group PBE0=PBE0DF
Functional: PBE0DF(Automatically generated PBE0) Gradient terms: 1
Exact exchange will be calculated, factor: 0.2500
Functional: PBE0DF Factor: 1.0000
Generate new grid on record 1800.2
116842 words reserved for DFT integration
PROGRAM * UKS-SCF (Unrestricted Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993
NUMBER OF ELECTRONS: 19+ 15- SPACE SYMMETRY=3 SPIN SYMMETRY=Quintet
CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (ALPHA) 0.00 (BETA)
NUMBER OF CLOSED-SHELL ORBITALS: 15 ( 3 2 2 1 3 2 1 1 )
NUMBER OF OPEN-SHELL ORBITALS: 4 ( 2 0 0 0 1 0 1 0 )
Molecular orbitals read from record 2200.2 Type=UHF/ALPHA (state 1.3)
Molecular orbitals read from record 2200.2 Type=UHF/BETA (state 1.3)
Molecular orbital dump at record 2200.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -203.07720280 520.150477 0.000000 0.000000 0.000000 0
2 0.514D+01 0.000D+00 -177.52566029 236.878038 0.000000 0.000000 0.000000 0
3 0.515D+01 0.160D+00 -203.27616497 520.176055 0.000000 0.000000 0.000000 1
4 0.292D+00 0.105D+00 -207.66661659 485.568746 0.000000 0.000000 0.000000 2
5 0.129D+00 0.388D-01 -208.28834436 435.875532 0.000000 0.000000 0.000000 3
6 0.274D-01 0.246D-01 -208.49533296 447.401510 0.000000 0.000000 0.000000 4
7 0.175D-01 0.767D-02 -208.52223881 454.308514 0.000000 0.000000 0.000000 5
8 0.301D-02 0.103D-02 -208.52289784 454.019074 0.000000 0.000000 0.000000 6
9 0.175D-02 0.519D-03 -208.52319712 453.840065 0.000000 0.000000 0.000000 7
10 0.238D-02 0.173D-03 -208.52342847 453.908849 0.000000 0.000000 0.000000 8
11 0.200D-02 0.120D-03 -208.52361579 454.043851 0.000000 0.000000 0.000000 7
12 0.569D-03 0.155D-03 -208.52368254 454.071057 0.000000 0.000000 0.000000 7
13 0.270D-02 0.141D-03 -208.52341225 453.831242 0.000000 0.000000 0.000000 7
14 0.539D-02 0.882D-04 -208.52316399 453.346418 0.000000 0.000000 0.000000 7
15 0.264D-03 0.773D-04 -208.52316818 453.362089 0.000000 0.000000 0.000000 8
16 0.389D-02 0.847D-04 -208.52312098 453.098206 0.000000 0.000000 0.000000 9
17 0.232D-02 0.440D-04 -208.52310616 452.926738 0.000000 0.000000 0.000000 9
18 0.760D-03 0.398D-04 -208.52311086 452.982408 0.000000 0.000000 0.000000 9
19 0.213D-02 0.386D-04 -208.52312747 453.146883 0.000000 0.000000 0.000000 9
20 0.289D-04 0.352D-04 -208.52312775 453.148971 0.000000 0.000000 0.000000 9
21 0.534D-03 0.353D-04 -208.52312336 453.110557 0.000000 0.000000 0.000000 9
22 0.115D-02 0.311D-04 -208.52311609 453.033668 0.000000 0.000000 0.000000 9
23 0.111D-02 0.188D-04 -208.52310996 452.953844 0.000000 0.000000 0.000000 9
24 0.360D-02 0.133D-04 -208.52308508 452.698214 0.000000 0.000000 0.000000 9
25 0.291D-02 0.304D-04 -208.52310625 452.905484 0.000000 0.000000 0.000000 9
26 0.147D-02 0.153D-04 -208.52311468 453.013027 0.000000 0.000000 0.000000 9
27 0.252D-02 0.160D-04 -208.52313464 453.199771 0.000000 0.000000 0.000000 9
28 0.261D-02 0.273D-04 -208.52311398 453.004919 0.000000 0.000000 0.000000 9
29 0.624D-03 0.168D-04 -208.52311788 453.051183 0.000000 0.000000 0.000000 9
30 0.233D-03 0.183D-04 -208.52311638 453.033938 0.000000 0.000000 0.000000 9
31 0.912D-03 0.177D-04 -208.52312266 453.101291 0.000000 0.000000 0.000000 8
32 0.954D-04 0.210D-04 -208.52312338 453.108303 0.000000 0.000000 0.000000 9
33 0.139D-01 0.215D-04 -208.52279010 452.272734 0.000000 0.000000 0.000000 3
34 0.115D-01 0.282D-03 -208.52310812 452.928778 0.000000 0.000000 0.000000 3
35 0.176D-02 0.154D-04 -208.52309772 452.802821 0.000000 0.000000 0.000000 3
36 0.264D-02 0.193D-04 -208.52311301 452.993518 0.000000 0.000000 0.000000 4
37 0.224D-03 0.169D-04 -208.52311171 452.976951 0.000000 0.000000 0.000000 5
38 0.176D-02 0.167D-04 -208.52310163 452.849138 0.000000 0.000000 0.000000 4
39 0.275D-03 0.188D-04 -208.52310324 452.868668 0.000000 0.000000 0.000000 5
40 0.405D-03 0.182D-04 -208.52310561 452.898098 0.000000 0.000000 0.000000 6
41 0.529D-03 0.173D-04 -208.52310860 452.936621 0.000000 0.000000 0.000000 7
42 0.229D-03 0.166D-04 -208.52310989 452.953524 0.000000 0.000000 0.000000 8
43 0.496D-05 0.165D-04 -208.52310987 452.953179 0.000000 0.000000 0.000000 9
44 0.110D-02 0.165D-04 -208.52311634 453.033906 0.000000 0.000000 0.000000 9
45 0.137D-03 0.181D-04 -208.52311555 453.024106 0.000000 0.000000 0.000000 9
46 0.133D-02 0.171D-04 -208.52312515 453.123451 0.000000 0.000000 0.000000 9
47 0.664D-03 0.205D-04 -208.52311988 453.072939 0.000000 0.000000 0.000000 9
48 0.351D-03 0.195D-04 -208.52312240 453.098758 0.000000 0.000000 0.000000 9
49 0.259D-03 0.210D-04 -208.52312442 453.118059 0.000000 0.000000 0.000000 9
50 0.748D-04 0.222D-04 -208.52312486 453.122879 0.000000 0.000000 0.000000 9
51 0.267D-03 0.234D-04 -208.52312713 453.142741 0.000000 0.000000 0.000000 9
52 0.174D-03 0.248D-04 -208.52312569 453.129806 0.000000 0.000000 0.000000 9
53 0.565D-02 0.237D-04 -208.52308703 452.717828 0.000000 0.000000 0.000000 9
54 0.503D-02 0.335D-04 -208.52312100 453.084289 0.000000 0.000000 0.000000 9
55 0.273D-03 0.197D-04 -208.52312304 453.104541 0.000000 0.000000 0.000000 9
56 0.227D-03 0.207D-04 -208.52312490 453.121560 0.000000 0.000000 0.000000 9
57 0.434D-03 0.213D-04 -208.52312146 453.089022 0.000000 0.000000 0.000000 9
58 0.121D-03 0.000D+00 -208.52312246 453.087935 0.000000 0.000000 0.000000 0
Final alpha occupancy: 5 2 2 1 4 2 2 1
Final beta occupancy: 3 2 2 1 3 2 1 1
!UKS STATE 1.3 ENERGY -208.52312246
Nuclear energy 57.22772739
One-electron energy -476.07238525
Two-electron energy 226.54396775
Density functional -16.22243235 PBE0DF=-16.22243235
Virial quotient -2.92614442
!UKS STATE 1.3 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000
EXPECTATION VALUE OF S**2: 6.21391062
Natural orbitals saved to record 2200.2 (Orbital set 3)
Orbital spaces for UNO-CAS (Min. occupation: 0.020 Max. occupation: 1.980):
Closed: 3 2 2 1 2 2 1 1
Active: 2 0 0 0 3 0 1 0
CPU FOR UKS-SCF : 5.0 SEC
********************************************************************************************************************************
GEOMETRY OPTIMIZATION STEP 2
1PROGRAM * ALASKA (Gradient of the energy) Author: R. Lindh
Orbitals from record 2200.2
For positive spin:
Number of closed-shell orbitals: 19 ( 5 2 2 1 4 2 2 1 )
Number of occupied orbitals: 19 ( 5 2 2 1 4 2 2 1 )
For negative spin:
Number of closed-shell orbitals: 15 ( 3 2 2 1 3 2 1 1 )
Number of occupied orbitals: 15 ( 3 2 2 1 3 2 1 1 )
Number of electrons= 19+ 15- Space symmetry=3 Wavefunction type: UNRESTRICTED
Threshold for contributions to the gradient: .100E-08
DFT GRADIENT, EXFAC= 0.250
UKS GRADIENT FOR STATE 1.3
Atom dE/dx dE/dy dE/dz
1 0.000000000 0.000000000 0.034653600
2 0.000000000 0.000000000 -0.034653600
CPU FOR FORCES: 7.9 SEC
********************************************************************************************************************************
PROGRAM * OPT (Geometry optimization step) Author: F. Eckert
Sorry, Model Hessian not yet available for IR
Using points 1 to 2 from record 700.1, wavefunction type=UKS-SCF
BFGS update of hessian using 1 points
Quadratic Steepest Descent - Minimum Search
Optimization point 2
Variable Last Current Next Gradient Hessian
E(UKS-SCF) / Hartree -203.08954032 -208.52312246 0.00000000
R / BOHR 4.60000000 5.04999959 5.05880548 -0.03465360 3.93527456
Convergence: 0.00000000 (line search) 0.00880589 (total)
Freezing grid
Recomputing integrals since geometry changed
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 3 of record 700
Orientation using atomic masses
Molecule type: Linear
Symmetry elements: X,Y,Z
Rotational constants: 0.7337538 0.7337538 0.0000000 GHz
Point group D2h
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 IR 17.00 0.000000000 0.000000000 -2.529402742
2 IR 17.00 0.000000000 0.000000000 2.529402742
Bond lengths in Bohr (Angstrom)
1--2 5.058805484
(2.677004769)
NUCLEAR CHARGE: 34
NUMBER OF PRIMITIVE AOS: 130
NUMBER OF SYMMETRY AOS: 118
NUMBER OF CONTRACTIONS: 72 ( 17Ag + 8B3u + 8B2u + 3B1g + 17B1u + 8B2g + 8B3g + 3Au )
NUMBER OF CORE ORBITALS: 8 ( 2Ag + 1B3u + 1B2u + 0B1g + 2B1u + 1B2g + 1B3g + 0Au )
NUMBER OF VALENCE ORBITALS: 12 ( 3Ag + 1B3u + 1B2u + 1B1g + 3B1u + 1B2g + 1B3g + 1Au )
NUCLEAR REPULSION ENERGY 57.12811076
EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2
EXTRA SYMMETRY OF AOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2
Eigenvalues of metric
1 0.157E-01 0.257E-01 0.685E-01 0.107E+00 0.307E+00 0.357E+00 0.359E+00 0.430E+00
2 0.117E+00 0.320E+00 0.358E+00 0.803E+00 0.853E+00 0.176E+01 0.199E+01 0.339E+01
3 0.117E+00 0.320E+00 0.358E+00 0.803E+00 0.853E+00 0.176E+01 0.199E+01 0.339E+01
4 0.359E+00 0.102E+01 0.229E+01
5 0.135E-02 0.791E-02 0.142E-01 0.590E-01 0.124E+00 0.206E+00 0.217E+00 0.302E+00
6 0.266E-01 0.937E-01 0.233E+00 0.279E+00 0.766E+00 0.106E+01 0.162E+01 0.233E+01
7 0.266E-01 0.937E-01 0.233E+00 0.279E+00 0.766E+00 0.106E+01 0.162E+01 0.233E+01
8 0.217E+00 0.656E+00 0.147E+01
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
5.243 MB (compressed) written to integral file ( 53.9%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 481182. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 481182 RECORD LENGTH: 524288
Memory used in sort: 1.04 MW
SORT1 READ 1236864. AND WROTE 433986. INTEGRALS IN 2 RECORDS. CPU TIME: 0.08 SEC, REAL TIME: 0.10 SEC
SORT2 READ 433986. AND WROTE 481182. INTEGRALS IN 20 RECORDS. CPU TIME: 0.03 SEC, REAL TIME: 0.06 SEC
FILE SIZES: FILE 1: 8.3 MBYTE, FILE 4: 8.4 MBYTE, TOTAL: 16.8 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
CPU FOR INTEGRALS: 1.4 SEC
********************************************************************************************************************************
Density functional group PBE0=PBE0DF
Functional: PBE0DF(Automatically generated PBE0) Gradient terms: 1
Exact exchange will be calculated, factor: 0.2500
Functional: PBE0DF Factor: 1.0000
116842 words reserved for DFT integration
PROGRAM * UKS-SCF (Unrestricted Kohn-Sham) Authors: W. Meyer, H.-J. Werner, P.J. Knowles, 1993
NUMBER OF ELECTRONS: 19+ 15- SPACE SYMMETRY=3 SPIN SYMMETRY=Quintet
CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-08 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (ALPHA) 0.00 (BETA)
NUMBER OF CLOSED-SHELL ORBITALS: 15 ( 3 2 2 1 3 2 1 1 )
NUMBER OF OPEN-SHELL ORBITALS: 4 ( 2 0 0 0 1 0 1 0 )
Molecular orbitals read from record 2200.2 Type=UHF/ALPHA (state 1.3)
Molecular orbitals read from record 2200.2 Type=UHF/BETA (state 1.3)
Molecular orbital dump at record 2200.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -208.52283919 452.894170 0.000000 0.000000 0.000000 0
?ERROR IN SCFOCC. CLOSED-SHELL INPUT INCONSISTENT WITH WAVEFUNCTION SYMMETRY 3
NOCC: 5 2 2 1 4 2 2 1
ICLOS: 0 0 0 0 0 0 0 0
ERROR EXIT
CURRENT STACK: MAIN
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 21 5.26 600 500 700 960 900 950 970 1000 1100 1400
BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1420 1200 1210 1080 1600 129 1650 1300 1700
V ECP H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
1800
GRID
2 4 0.28 700 1000 1800 2200
GEOM BASIS GRID UHF
4 1 0.04 2400
PROGRAMS * TOTAL UKS-SCF UKS-SCF INT
CPU TIMES * 28.20 22.86 3.85 1.45
REAL TIME * 30.56 SEC
DISK USED * 17.26 MB
**********************************************************************************************************************************
--Accounting information:--
total 3
drwxr-xr-x 6 guishan graduate 376 2005-04-06 01:16 Cr9_cnt.sh.24539/
drwxr-xr-x 7 guishan graduate 416 2005-04-02 12:54 jd1_cnt.sh.17530/
drwxr-xr-x 6 guishan graduate 384 2005-04-02 12:36 jd4_cnt.sh.17557/
drwxr-xr-x 2 yrt postdoc 1064 2005-04-06 19:17 tdwp_6d.27360/
Filesystem 1K-blocks Used Available Use% Mounted on
/dev/sda1 3076316 2510916 565400 82% /
tmpfs 2032728 4 2032724 1% /dev/shm
/dev/sda5 3076316 2546020 530296 83% /usr
/dev/sda7 21534436 249596 21284840 2% /scratch
master:/home 110620172 43892728 66727444 40% /home
master:/usr/local 15735128 5491820 10243308 35% /usr/local
master:/chk 143359588 71452220 71907368 50% /chk
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