[molpro-user] BSSE Problems
Ioannis Kerkines
jkerkin at cc.uoa.gr
Thu Mar 17 13:38:52 GMT 2005
Hi all,
I want to calculate the energy and the BSSE correction near the
equilibrium bond distance in a diatomic molecule. I use a loop for the
bond distance in order to calculate three points around the well minimum.
I wanted to use the same loop (in a different input file) to calculate the
BSEE correction. The first out of three points completes successfully, but
when the loop assigns the second R value, then the number of functions for
the non-dummy atom becomes double and the calculation stops with a linear
dependency error.
The output is attached. Note also that:
1) The error can be reproduced even without using the "noorient"
directive.
2) The error can be reproduced even when using different basis sets for
each atom (not necessarily from the internal database too).
I could run each point with a different input, but I need to repeat this a
number of times for different basis sets. Please, share any hints.
Best regards,
Ioannis
-------------- next part --------------
Primary working directories: /scr2/jkerk
Secondary working directories: /scr2/jkerk
blaslib=default
mxmblk= 32 mxmbln= 32 ncache= 65536 mindgm= 32 mindgv= 32 mindgc= 24 mindgl= 8 mindgr= 4 noblas=0 nroll=2 minvec=7
default implementation of scratch files=df
***,CN BSSE
memory,100,M
!gprint,basis
file,1,cn.int
file,2,cn.wfc
!
inttyp=ints
geomtyp=zmat
!
geom={
noorient;
N
C N r1(n)
endz
}
!
r1=[1.182,1.172,1.162] angs;
!
n=0
do i=1,#r1
n=n+1
r1(n)=r1(i)
!
basis={
spdf,C,aug-cc-pVTZ;c;
spdf,N,aug-cc-pVTZ;c;
!
}
!
dummy,N;
!
rhf
wf,6,4,2;
occ,2,1,1,0;
open,1.2,1.3;
orbital,2130.2;
orbprint,5
pop;individual;
!
rccsd(t);
start 2130.2;
core,2,0,0,0;
wf,6,4,2;
!
enddo;
!
---
Variables initialized (303), CPU time= 0.01 sec
Default parameters read. Elapsed time= 0.03 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2004
Version 2002.6 linked 26 Nov 2004 17:40:24
**********************************************************************************************************************************
LABEL * CN BSSE
Linux-2.4.18-3smp/node02.cluster.domain(i686) 32 bit version DATE: 17-Mar-05 TIME: 15:36:25
**********************************************************************************************************************************
Installed patches: altix_reshape ampr cardiff_driver cidps_orthp citation compress
configure_xeon darwin_conf defbas_update erel_variables fujitsu-ssl2 ga_conflict2
hpux1131 ia64root_check lapack_init merge_orbdom mkl60 mkl61
mpputil natorb nec_parse opteron2 opteron6 patcher_printf
posinp pseudo_libmol2 readop_multipole_nps rpm_key sse2 sun_forte8
updui_trap_overflow wrapper_makefile
**********************************************************************************************************************************
Variable memory set to 100000000 words, buffer space 230000 words
Permanent file 1 cn.int assigned. Implementation=df
Permanent file 2 cn.wfc assigned. Implementation=df
SETTING INTTYP = INTS
SETTING GEOMTYP = ZMAT
SETTING R1(1) = 1.18200000 ANGS
SETTING R1(2) = 1.17200000 ANGS
SETTING R1(3) = 1.16200000 ANGS
SETTING N = 0.00000000
DO I = 1.00000000
DO I = 1.00000000
SETTING N = 1.00000000
SETTING R1(1) = 1.18200000 ANGS
Dummy atoms: N
Using spherical harmonics
Library entry N S AUG-CC-PVTZ selected for orbital group 1
Library entry N P AUG-CC-PVTZ selected for orbital group 1
Library entry N D AUG-CC-PVTZ selected for orbital group 1
Library entry N F AUG-CC-PVTZ selected for orbital group 1
Library entry C S AUG-CC-PVTZ selected for orbital group 2
Library entry C P AUG-CC-PVTZ selected for orbital group 2
Library entry C D AUG-CC-PVTZ selected for orbital group 2
Library entry C F AUG-CC-PVTZ 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
Point group C2v
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 N 0.00 0.000000000 0.000000000 0.000000000
2 C 6.00 0.000000000 0.000000000 2.233656119
Bond lengths in Bohr (Angstrom)
1--2 2.233656119
(1.182000000)
NUCLEAR CHARGE: 6
NUMBER OF PRIMITIVE AOS: 134
NUMBER OF SYMMETRY AOS: 116
NUMBER OF CONTRACTIONS: 92 ( 38A1 + 22B1 + 22B2 + 10A2 )
NUMBER OF CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 4 ( 2A1 + 1B1 + 1B2 + 0A2 )
NUCLEAR REPULSION ENERGY 0.00000000
EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2
EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2
EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2
Eigenvalues of metric
1 0.271E-03 0.171E-02 0.191E-02 0.285E-02 0.149E-01 0.216E-01 0.365E-01 0.579E-01
2 0.265E-02 0.169E-01 0.366E-01 0.474E-01 0.895E-01 0.117E+00 0.172E+00 0.245E+00
3 0.265E-02 0.169E-01 0.366E-01 0.474E-01 0.895E-01 0.117E+00 0.172E+00 0.245E+00
4 0.602E-01 0.147E+00 0.313E+00 0.448E+00 0.520E+00 0.771E+00 0.105E+01 0.174E+01
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
12.583 MB (compressed) written to integral file ( 48.7%)
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2415093. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 2415093 RECORD LENGTH: 524288
Memory used in sort: 2.97 MW
SORT1 READ 3201232. AND WROTE 1856399. INTEGRALS IN 6 RECORDS. CPU TIME: 0.28 SEC, REAL TIME: 0.50 SEC
SORT2 READ 1856399. AND WROTE 2415093. INTEGRALS IN 48 RECORDS. CPU TIME: 0.28 SEC, REAL TIME: 0.45 SEC
FILE SIZES: FILE 1: 14.4 MBYTE, FILE 4: 25.2 MBYTE, TOTAL: 39.6 MBYTE
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 10.82 500 600 700 960 900 950 970 1000 1100 1400
VAR BASINP GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1300 1700
V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
2 4 0.42 500 600 700 1000
VAR BASINP GEOM BASIS
PROGRAMS * TOTAL INT
CPU TIMES * 3.58 3.53
REAL TIME * 4.17 SEC
DISK USED * 40.21 MB
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 4+ 2- SPACE SYMMETRY=4 SPIN SYMMETRY=Triplet
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: -0.30 (CLOSED) 0.00 (OPEN)
Singly occupied orbitals: 1.2 1.3
Orbital guess generated from atomic densities. Occupancy: 2 1 1 0
Molecular orbital dump at record 2130.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -37.64974567 23.995888 0.000000 0.000000 0.002144 0
2 0.000D+00 0.628D-02 -37.68542251 25.498471 0.000000 0.000000 0.000222 1
3 0.157D-01 0.151D-02 -37.68660239 25.476782 0.000000 0.000000 0.000086 2
4 0.239D-02 0.460D-03 -37.68683630 25.500431 0.000000 0.000000 0.000033 1
5 0.973D-03 0.196D-03 -37.68688424 25.511359 0.000000 0.000000 -0.000001 2
6 0.790D-03 0.307D-04 -37.68688508 25.510713 0.000000 0.000000 -0.000016 3
7 0.115D-03 0.498D-05 -37.68688511 25.510451 0.000000 0.000000 -0.000019 4
8 0.148D-04 0.920D-06 -37.68688511 25.510437 0.000000 0.000000 -0.000018 5
9 0.524D-05 0.264D-06 -37.68688511 25.510438 0.000000 0.000000 -0.000017 0
Final alpha occupancy: 2 1 1 0
Final beta occupancy: 2 0 0 0
!RHF STATE 1.4 ENERGY -37.68688511
Nuclear energy 0.00000000
One-electron energy -50.44210424
Two-electron energy 12.75521913
Virial quotient -1.00016515
!RHF STATE 1.4 DIPOLE MOMENTS: 0.00000000 0.00000000 -0.00001735
ELECTRON ORBITALS
=================
Orb Occ Energy Couls-En Coefficients
1 1s 1 1s 1 1s 1 1s 1 1s 1 2pz 1 2pz 1 2pz 1 2pz 1 3d0
1 3d2+ 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 4f0 1 4f2+ 1 4f0 1 4f2+ 2 1s
2 1s 2 1s 2 1s 2 1s 2 2pz 2 2pz 2 2pz 2 2pz 2 3d0 2 3d2+
2 3d0 2 3d2+ 2 3d0 2 3d2+ 2 4f0 2 4f2+ 2 4f0 2 4f2+
1.1 2 -11.3265 -29.2606 -0.000305 -0.001088 0.000295 -0.005356 -0.003607 0.000037 -0.001314 -0.001454 -0.000488 -0.000195
0.000000 -0.000836 0.000000 0.000310 0.000000 -0.000078 0.000000 -0.000275 0.000000 1.000003
0.000302 0.000433 0.006089 0.001912 -0.000407 -0.001292 -0.003159 -0.000647 0.000032 0.000000
0.000512 0.000000 0.000921 0.000000 -0.000206 0.000000 -0.000175 0.000000
2.1 2 -0.7062 -4.5486 -0.000126 -0.000450 -0.000682 -0.018810 -0.015708 0.000010 -0.001149 0.003919 -0.002300 0.000478
0.000000 -0.000284 0.000000 0.005039 0.000000 0.000581 0.000000 0.000012 0.000000 -0.001311
0.995527 -0.000048 0.007917 0.023307 0.000377 0.000656 -0.018703 -0.003080 -0.001404 0.000000
0.000836 0.000000 0.002984 0.000000 0.000193 0.000000 -0.001853 0.000000
3.1 0 0.0117 -2.3535 -0.001104 -0.004081 -0.000884 0.168735 0.873537 -0.002054 0.006522 0.119693 0.183846 -0.000967
0.000000 0.009774 0.000000 0.022677 0.000000 0.000864 0.000000 0.002577 0.000000 -0.003104
-0.006745 -0.002153 -0.323808 -0.720302 0.578513 0.041082 0.296309 0.662320 -0.001321 0.000000
-0.007517 0.000000 -0.038598 0.000000 -0.000273 0.000000 0.001948 0.000000
4.1 0 0.0592 -0.9597 0.001785 0.006237 0.002180 -1.475942 -5.845957 0.003927 -0.049095 -0.789620 -1.759593 -0.000567
0.000000 -0.035989 0.000000 -0.147329 0.000000 -0.002782 0.000000 -0.005584 0.000000 0.019089
-0.105410 -0.011665 2.158570 5.780063 0.172867 -0.147067 -1.370758 -0.995700 0.000282 0.000000
0.118966 0.000000 0.262149 0.000000 -0.004753 0.000000 -0.023942 0.000000
5.1 0 0.1016 -1.1907 -0.003899 -0.014442 -0.008299 0.783462 4.239229 -0.002977 0.019709 0.553362 0.051967 -0.002750
0.000000 0.052982 0.000000 0.069372 0.000000 0.003141 0.000000 0.015915 0.000000 -0.011174
-0.157184 -0.019424 -1.568845 -2.638540 -0.393621 0.143035 0.434900 2.290506 -0.008575 0.000000
-0.009851 0.000000 -0.300179 0.000000 0.000728 0.000000 0.003814 0.000000
6.1 0 0.1493 -0.7707 -0.019185 -0.068444 -0.003884 -1.261775 -1.655234 0.004819 -0.061166 0.038694 2.081200 0.001545
0.000000 -0.022252 0.000000 0.411513 0.000000 -0.004234 0.000000 0.040952 0.000000 -0.028052
-0.245758 -0.039985 -0.478664 2.164218 -0.130045 0.010598 -1.349226 -1.704471 -0.004752 0.000000
0.107944 0.000000 0.679347 0.000000 -0.000123 0.000000 -0.070236 0.000000
7.1 0 0.2324 -0.9367 -0.008769 -0.031663 -0.010520 3.145118 12.614393 -0.006959 0.086700 2.048817 2.822386 -0.001699
0.000000 0.101157 0.000000 0.432612 0.000000 0.007081 0.000000 0.022356 0.000000 -0.064816
-0.445899 -0.007785 -6.052155 -9.036559 0.314257 0.401453 3.210398 1.626212 0.000102 0.000000
-0.224969 0.000000 -0.424179 0.000000 0.011451 0.000000 0.021713 0.000000
1 2px 1 2px 1 2px 1 2px 1 3d1+ 1 3d1+ 1 3d1+ 1 4f1+ 1 4f3+ 1 4f1+
1 4f3+ 2 2px 2 2px 2 2px 2 2px 2 3d1+ 2 3d1+ 2 3d1+ 2 4f1+ 2 4f3+
2 4f1+ 2 4f3+
1.2 + -0.4332 -3.8777 -0.000432 0.001251 0.016311 0.005135 0.000113 0.000994 0.009781 0.000489 0.000000 0.000279
0.000000 0.999084 -0.000054 -0.027164 0.014169 -0.000288 0.005046 0.006360 -0.000226 0.000000
-0.002153 0.000000
2.2 0 0.0919 -0.8466 -0.003965 0.019494 0.144150 -0.665716 -0.002823 0.039341 0.044822 0.000562 0.000000 0.019833
0.000000 -0.227543 0.006091 -0.362398 1.704542 -0.002468 0.082847 -0.081385 -0.008109 0.000000
-0.016064 0.000000
3.2 0 0.1429 -0.6721 -0.007292 0.034283 0.827388 2.984865 -0.002452 0.057221 0.587682 -0.004475 0.000000 0.075706
0.000000 -0.079608 -0.125142 -1.414660 -1.851778 -0.007357 0.177466 0.706612 -0.001958 0.000000
-0.095717 0.000000
4.2 0 0.3542 -0.6909 0.005398 -0.009059 2.063842 2.453248 -0.008778 0.122566 0.981418 -0.003341 0.000000 0.098719
0.000000 0.034604 -0.281998 -2.382867 -1.579846 0.014442 0.331764 2.389610 0.008702 0.000000
-0.240771 0.000000
5.2 0 0.4715 -0.8683 0.030317 -0.142676 -2.065965 -1.269973 0.009792 -0.221877 -1.710911 0.008135 0.000000 -0.250102
0.000000 -0.622057 0.226127 4.102553 -0.024817 0.025431 -0.705291 -0.721908 0.035723 0.000000
0.209115 0.000000
6.2 0 0.5723 -0.3933 -0.012331 0.014737 -2.209006 0.266127 0.027582 -0.299854 0.493048 -0.013083 0.000000 -0.005983
0.000000 -0.274662 -0.113023 1.844515 -0.365011 0.005661 -0.278661 -1.072012 0.010577 0.000000
0.281063 0.000000
1 2py 1 2py 1 2py 1 2py 1 3d1- 1 3d1- 1 3d1- 1 4f1- 1 4f3- 1 4f1-
1 4f3- 2 2py 2 2py 2 2py 2 2py 2 3d1- 2 3d1- 2 3d1- 2 4f1- 2 4f3-
2 4f1- 2 4f3-
1.3 + -0.4332 -3.8777 -0.000432 0.001251 0.016311 0.005135 0.000113 0.000994 0.009781 0.000489 0.000000 0.000279
0.000000 0.999084 -0.000054 -0.027164 0.014169 -0.000288 0.005046 0.006360 -0.000226 0.000000
-0.002153 0.000000
2.3 0 0.0919 -0.8466 -0.003965 0.019494 0.144150 -0.665716 -0.002823 0.039341 0.044822 0.000562 0.000000 0.019833
0.000000 -0.227543 0.006091 -0.362398 1.704542 -0.002468 0.082847 -0.081385 -0.008109 0.000000
-0.016064 0.000000
3.3 0 0.1429 -0.6721 -0.007292 0.034283 0.827388 2.984865 -0.002452 0.057221 0.587682 -0.004475 0.000000 0.075706
0.000000 -0.079608 -0.125142 -1.414660 -1.851778 -0.007357 0.177466 0.706612 -0.001958 0.000000
-0.095717 0.000000
4.3 0 0.3542 -0.6909 0.005398 -0.009059 2.063842 2.453248 -0.008778 0.122566 0.981418 -0.003341 0.000000 0.098719
0.000000 0.034604 -0.281998 -2.382867 -1.579846 0.014442 0.331764 2.389610 0.008702 0.000000
-0.240771 0.000000
5.3 0 0.4715 -0.8683 0.030317 -0.142676 -2.065965 -1.269973 0.009792 -0.221877 -1.710911 0.008135 0.000000 -0.250102
0.000000 -0.622057 0.226127 4.102553 -0.024817 0.025431 -0.705291 -0.721908 0.035723 0.000000
0.209115 0.000000
6.3 0 0.5723 -0.3933 -0.012331 0.014737 -2.209006 0.266127 0.027582 -0.299854 0.493048 -0.013083 0.000000 -0.005983
0.000000 -0.274662 -0.113023 1.844515 -0.365011 0.005661 -0.278661 -1.072012 0.010577 0.000000
0.281063 0.000000
1 3d2- 1 3d2- 1 3d2- 1 4f2- 1 4f2- 2 3d2- 2 3d2- 2 3d2- 2 4f2- 2 4f2-
1.4 0 0.3020 -0.9156 -0.000062 0.004286 -0.158275 0.006586 -0.024567 0.039323 -0.069912 1.141740 0.006567 -0.048818
2.4 0 0.5655 -0.2644 0.019361 -0.127462 1.713883 -0.018996 0.161622 0.017755 -0.137578 -1.014434 -0.029450 0.261533
3.4 0 1.0184 -0.4792 -0.011420 0.085910 -0.008631 -0.018002 0.074270 -0.000683 1.128154 -0.623647 -0.021146 0.252060
4.4 0 1.2548 0.4315 -0.009370 0.157393 1.110699 -0.018750 0.298266 0.010022 -0.558798 -0.536057 -0.117754 1.550383
5.4 0 1.8148 2.0107 0.064563 -0.642799 1.083944 -0.132208 1.266113 0.014626 -0.697965 -0.431442 0.061350 0.398717
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 10.82 500 600 700 960 900 950 970 1000 1100 1400
VAR BASINP GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1300 1700
V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
2 5 0.50 500 600 700 1000 2130
VAR BASINP GEOM BASIS RHF
PROGRAMS * TOTAL RHF-SCF INT
CPU TIMES * 4.60 1.01 3.53
REAL TIME * 5.22 SEC
DISK USED * 40.21 MB
**********************************************************************************************************************************
1PROGRAM * POP (Mulliken population analysis)
Density matrix read from record 2130.2 Type=RHF/CHARGE (state 1.4)
Individual basis function populations
Symmetry no. 1
1 1s 1 1s 1 1s 1 1s 1 1s 1 2pz 1 2pz 1 2pz 1 2pz 1 3d0
-0.00001 -0.00055 -0.00028 -0.02262 -0.01826 0.00002 -0.00113 0.00430 -0.00203 0.00006
1 3d2+ 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1 4f0 1 4f2+ 1 4f0 1 4f2+ 2 1s
0.00000 -0.00048 0.00000 0.00384 0.00000 0.00004 0.00000 -0.00013 0.00000 2.00001
2 1s 2 1s 2 1s 2 1s 2 2pz 2 2pz 2 2pz 2 2pz 2 3d0 2 3d2+
1.99100 0.00040 0.01630 0.02955 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000
2 3d0 2 3d2+ 2 3d0 2 3d2+ 2 4f0 2 4f2+ 2 4f0 2 4f2+
-0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000
Symmetry no. 2
1 2px 1 2px 1 2px 1 2px 1 3d1+ 1 3d1+ 1 3d1+ 1 4f1+ 1 4f3+ 1 4f1+
-0.00015 0.00038 0.00837 0.00198 0.00001 0.00041 0.00533 0.00008 0.00000 0.00012
1 4f3+ 2 2px 2 2px 2 2px 2 2px 2 3d1+ 2 3d1+ 2 3d1+ 2 4f1+ 2 4f3+
0.00000 0.99902 -0.00005 -0.02069 0.00521 0.00000 0.00000 0.00000 0.00000 0.00000
2 4f1+ 2 4f3+
0.00000 0.00000
Symmetry no. 3
1 2py 1 2py 1 2py 1 2py 1 3d1- 1 3d1- 1 3d1- 1 4f1- 1 4f3- 1 4f1-
-0.00015 0.00038 0.00837 0.00198 0.00001 0.00041 0.00533 0.00008 0.00000 0.00012
1 4f3- 2 2py 2 2py 2 2py 2 2py 2 3d1- 2 3d1- 2 3d1- 2 4f1- 2 4f3-
0.00000 0.99902 -0.00005 -0.02069 0.00521 0.00000 0.00000 0.00000 0.00000 0.00000
2 4f1- 2 4f3-
0.00000 0.00000
Symmetry no. 4
1 3d2- 1 3d2- 1 3d2- 1 4f2- 1 4f2- 2 3d2- 2 3d2- 2 3d2- 2 4f2- 2 4f2-
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Population analysis by basis function type
Unique atom s p d f g Total Charge
1 N -0.04172 0.02230 0.01492 0.00030 0.00000 -0.00420 + 0.00420
2 C 4.03727 1.96697 -0.00003 0.00000 0.00000 6.00420 - 0.00420
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 10.82 500 600 700 960 900 950 970 1000 1100 1400
VAR BASINP GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1300 1700
V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
2 5 0.50 500 600 700 1000 2130
VAR BASINP GEOM BASIS RHF
PROGRAMS * TOTAL POP RHF-SCF INT
CPU TIMES * 4.61 0.02 1.01 3.53
REAL TIME * 5.23 SEC
DISK USED * 40.21 MB
**********************************************************************************************************************************
1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
Convergence thresholds: THRVAR = 1.00D-10 THRDEN = 1.00D-06
CCSD(T) terms to be evaluated (factor= 1.000)
Number of core orbitals: 2 ( 2 0 0 0 )
Number of active orbitals: 2 ( 0 1 1 0 )
Number of external orbitals: 88 ( 36 21 21 10 )
Number of N-1 electron functions: 2
Number of N-2 electron functions: 1
Number of singly external CSFs: 44
Number of doubly external CSFs: 902
Total number of CSFs: 946
Molecular orbitals read from record 2130.2 Type=RHF/CANONICAL (state 1.4)
Reference energy: -37.68688511
ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME
1 1.00453684 -0.00945332 -37.69633843 -0.00945332 -0.00019803 0.12D-04 0.85D-04 0 0 0.37
2 1.00478786 -0.00964724 -37.69653234 -0.00019392 -0.00000968 0.44D-06 0.67D-05 0 0 0.42
3 1.00482437 -0.00967771 -37.69656282 -0.00003047 -0.00000103 0.23D-06 0.98D-06 1 1 0.49
4 1.00484013 -0.00968586 -37.69657097 -0.00000815 -0.00000013 0.14D-07 0.14D-06 2 2 0.53
5 1.00484462 -0.00968872 -37.69657383 -0.00000286 0.00000000 0.66D-09 0.11D-08 3 3 0.59
6 1.00484488 -0.00968872 -37.69657383 0.00000000 0.00000000 0.10D-09 0.14D-09 4 4 0.66
7 1.00484501 -0.00968872 -37.69657383 0.00000000 0.00000000 0.22D-11 0.32D-11 5 5 0.72
Norm of t1 vector: 0.00002167 S-energy: 0.00000000 T1 diagnostic: 0.00232774
Norm of t2 vector: 0.00482334 P-energy: -0.00968873
Alpha-Beta: 0.00000000
Alpha-Alpha: -0.00968873
Beta-Beta: 0.00000000
Spin contamination <S**2-Sz**2-Sz> 0.00000000
Memory could be reduced to 1.9 Mword without degradation in triples
RESULTS
=======
!RHF-RCCSD ENERGY -37.696573832481
Reference energy -37.686885108197
Correlation energy -0.009688724284
!RHF-RCCSD(T) ENERGY -37.696573832481
Program statistics:
Available memory in ccsd: 99999900
Min. memory needed in ccsd: 71985
Max. memory used in ccsd: 74247
Max. memory used in cckext: 109358 ( 7 integral passes)
Max. memory used in cckint: 170438 ( 1 integral passes)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 10.82 500 600 700 960 900 950 970 1000 1100 1400
VAR BASINP GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080 1600 129 1650 1300 1700
V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
2 5 0.50 500 600 700 1000 2130
VAR BASINP GEOM BASIS RHF
PROGRAMS * TOTAL RCCSD(T) POP RHF-SCF INT
CPU TIMES * 5.71 1.10 0.02 1.01 3.53
REAL TIME * 6.54 SEC
DISK USED * 40.21 MB
**********************************************************************************************************************************
DO I = 2.00000000
DO I = 2.00000000
SETTING N = 2.00000000
SETTING R1(2) = 1.17200000 ANGS
Dummy atoms: C
Using spherical harmonics
Library entry N S AUG-CC-PVTZ selected for orbital group 1
Library entry N P AUG-CC-PVTZ selected for orbital group 1
Library entry N D AUG-CC-PVTZ selected for orbital group 1
Library entry N F AUG-CC-PVTZ selected for orbital group 1
Library entry C S AUG-CC-PVTZ selected for orbital group 2
Library entry C S AUG-CC-PVTZ selected for orbital group 2
Library entry C P AUG-CC-PVTZ selected for orbital group 2
Library entry C P AUG-CC-PVTZ selected for orbital group 2
Library entry C D AUG-CC-PVTZ selected for orbital group 2
Library entry C D AUG-CC-PVTZ selected for orbital group 2
Library entry C F AUG-CC-PVTZ selected for orbital group 2
Library entry C F AUG-CC-PVTZ 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
Point group C2v
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 N 7.00 0.000000000 0.000000000 0.000000000
2 C 0.00 0.000000000 0.000000000 2.214758859
Bond lengths in Bohr (Angstrom)
1--2 2.214758859
(1.172000000)
NUCLEAR CHARGE: 7
NUMBER OF PRIMITIVE AOS: 201
NUMBER OF SYMMETRY AOS: 174
NUMBER OF CONTRACTIONS: 138 ( 57A1 + 33B1 + 33B2 + 15A2 )
NUMBER OF CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 4 ( 2A1 + 1B1 + 1B2 + 0A2 )
MOLECULE CHANGED: INITIALIZING OCCUPATION AND DUMP RECORDS
NUCLEAR REPULSION ENERGY 0.00000000
EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1
2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2
EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2
EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2
Eigenvalues of metric
1-0.154E-14-0.105E-14-0.724E-15-0.564E-15-0.382E-15-0.151E-15-0.896E-16-0.720E-16
2-0.132E-14-0.902E-15-0.522E-15-0.232E-15-0.110E-15-0.203E-16 0.304E-15 0.501E-15
3-0.180E-14-0.155E-14-0.826E-15-0.486E-15-0.343E-15-0.813E-17 0.509E-15 0.661E-15
4-0.872E-16-0.302E-16-0.157E-16 0.860E-16 0.142E-15 0.770E-01 0.176E+00 0.448E+00
ERROR: BASIS LINEARLY DEPENDENT OR WRONG S
ERROR EXIT
CURRENT STACK: MAIN
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 14 0.55 500 600 700 960 900 950 970 1001 1100 1400
VAR BASINP GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
1410 1200 1210 1080
V H0 H01 AOSYM
2 6 0.56 500 600 700 1000 2130 1001
VAR BASINP GEOM BASIS RHF BASIS
PROGRAMS * TOTAL RHF-SCF RCCSD(T) POP RHF-SCF INT
CPU TIMES * 5.78 0.06 1.10 0.02 1.01 3.53
REAL TIME * 6.62 SEC
DISK USED * 40.21 MB
**********************************************************************************************************************************
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