[molpro-user] ARMCI test errors after compiling with GA/MPICH2, gfortran, ATLAS on Ubuntu 11.04
Gregory Magoon
gmagoon at MIT.EDU
Sat Jun 11 00:38:40 BST 2011
Thanks very much for the tips, Andy. I've attached a couple of example .errout
files from failed test jobs. I'll try ACML as you suggest. Regarding ATLAS, I
get a few errors when running the configure script, but I figured these were
benign and probably related to not being able to determine architecture, etc.,
but perhaps I am mistaken?:
user at kamet:~/ATLAS3.8.4/buildTMP$ ../configure --prefix=/opt/ATLAS3.8.4 -Si
cputhrchk 0 -C if `which gfortran` -F if '-O3 -m64 -fdefault-integer-8'
gcc -I/home/user/ATLAS3.8.4/buildTMP/..//CONFIG/include -g -w -c
/home/user/ATLAS3.8.4/buildTMP/..//CONFIG/src/atlconf_misc.c
gcc -I/home/user/ATLAS3.8.4/buildTMP/..//CONFIG/include -g -w -o xconfig
/home/user/ATLAS3.8.4/buildTMP/..//CONFIG/src/config.c atlconf_misc.o
atlconf_misc.o: In function `CmndResults':
/home/user/ATLAS3.8.4/buildTMP/..//CONFIG/src/atlconf_misc.c:306: warning: the
use of `tmpnam' is dangerous, better use `mkstemp'
./xconfig -d s /home/user/ATLAS3.8.4/buildTMP/../ -d b
/home/user/ATLAS3.8.4/buildTMP -Si cputhrchk 0 -C if /usr/bin/gfortran -F if
'-O3 -m64 -fdefault-integer-8'
atlconf_misc.o: In function `CmndResults':
/home/user/ATLAS3.8.4/buildTMP/..//CONFIG/src/atlconf_misc.c:306: warning: the
use of `tmpnam' is dangerous, better use `mkstemp'
OS configured as Linux (1)
atlconf_misc.o: In function `CmndResults':
/home/user/ATLAS3.8.4/buildTMP/..//CONFIG/src/atlconf_misc.c:306: warning: the
use of `tmpnam' is dangerous, better use `mkstemp'
Assembly configured as GAS_x8664 (2)
atlconf_misc.o: In function `CmndResults':
/home/user/ATLAS3.8.4/buildTMP/..//CONFIG/src/atlconf_misc.c:306: warning: the
use of `tmpnam' is dangerous, better use `mkstemp'
Vector ISA Extension configured as SSE3 (2,28)
atlconf_misc.o: In function `CmndResults':
/home/user/ATLAS3.8.4/buildTMP/..//CONFIG/src/atlconf_misc.c:306: warning: the
use of `tmpnam' is dangerous, better use `mkstemp'
ERROR: enum fam=3, chip=2, mach=0
make[3]: *** [atlas_run] Error 44
make[2]: *** [IRunArchInfo_x86] Error 2
atlconf_misc_BE.o: In function `CmndResults':
/home/user/ATLAS3.8.4/buildTMP/..//CONFIG/src/atlconf_misc.c:306: warning: the
use of `tmpnam' is dangerous, better use `mkstemp'
Architecture configured as UNKNOWNx86 (26)
ERROR: enum fam=3, chip=2, mach=0
make[3]: *** [atlas_run] Error 44
make[2]: *** [IRunArchInfo_x86] Error 2
Clock rate configured as 2401Mhz
ERROR: enum fam=3, chip=2, mach=0
make[3]: *** [atlas_run] Error 44
make[2]: *** [IRunArchInfo_x86] Error 2
Maximum number of threads configured as 16
atlconf_misc.o: In function `CmndResults':
/home/user/ATLAS3.8.4/buildTMP/..//CONFIG/src/atlconf_misc.c:306: warning: the
use of `tmpnam' is dangerous, better use `mkstemp'
Parallel make command configured as '$(MAKE) -j 16'
ERROR: enum fam=3, chip=2, mach=0
make[3]: *** [atlas_run] Error 44
make[2]: *** [IRunArchInfo_x86] Error 2
Cannot detect CPU throttling.
The rest of the ATLAS configure output seems to go normally without errors.
Greg
Quoting Andy May <MayAJ1 at cardiff.ac.uk>:
> Greg,
>
> These jobs run with no problem when I compile ATLAS and Molpro with
> exactly the same options on my machine. Of course there are small
> differences because of the different Linux flavours we are using (I'm
> using openSUSE 11.4, gcc 4.5.1), but I think it unlikely this is the
> issue.
>
> Tracking back through this discussion, I see that:
>
> ./configure -batch -gcc -gfortran -mpp -auto-ga-tcgmsg-mpich2
> -instroot /usr/local/molpro2010.1 -noblas -nolapack
>
> worked, but that:
>
> ./configure -batch -gcc -gfortran -mpp -auto-ga-tcgmsg-mpich2
> -instroot /usr/local/molpro2010.1 -blaspath /opt/ATLAS3.8.4/lib
>
> does not. It therefore looks very much like the ATLAS on your machine
> is not functioning correctly, but I have no idea why since it is
> built with exactly the same options which work for me. It's pretty
> difficult for me to debug without being able to reproduce the
> failures, can you send me one of the .errout files from a failing
> job? Can you also try with a different external library, eg. ACML:
>
> http://developer.amd.com/Downloads/acml-4-4-0-gfortran-64bit-int64.tgz
>
> ./configure -batch -gcc -gfortran -mpp -auto-ga-tcgmsg-mpich2
> -instroot /usr/local/molpro2010.1 -blaspath
> /opt/acml4.4.0/gfortran64_int64/lib
>
> to see what happens in this case?
>
> Best wishes,
>
> Andy
-------------- next part --------------
Primary working directories : /tmp/user
Secondary working directories : /tmp/user
Wavefunction directory : /home/user/wfu/
Main file repository : /tmp/user/
ARCHNAME : Linux/x86_64
FC : /usr/bin/gfortran
FCVERSION : 4.5.2
BLASLIB : -L/opt/ATLAS3.8.4/lib -lf77blas -lcblas -latlas
id : mitsand
Nodes nprocs
kamet 8
ga_uses_ma=false, calling ma_init with nominal heap.
GA-space will be limited to 8.0 MW (determined by -G option)
Using customized tuning parameters: mindgm=28; mindgv=240; mindgc=14; mindgr=4; noblas=0; mincuda=1000; minvec=7
default implementation of scratch files=sf
wf,spin=2
symmetry,xy,z
geometry
se1
se2, se1, rsese
end
rsese = 2.2 ang
basis = cc-pVdZ-PP
uhf
ump2
optg,grad=1e-5
e_opt=energy
e_old=-743.94442901
step_old=3
step=optstep
demax=max(abs(e_old-e_opt))
$meth=ump2
ierr=0
if(demax.gt.1.d-7.or.step.ne.step_old) ierr=1
if(ierr.eq.0) then
table,meth,e_opt,step
save,test.log
title,Results for job se2_opt.test
title,No errors detected. Max error: energy=$demax
else
table,meth,e_opt,e_old,step,step_old
save,test.log
title,Results for job se2_opt.test
title,ERRORS DETECTED. Max error: energy=$demax
endif
Variables initialized (665), CPU time= 0.02 sec
Commands initialized (462), CPU time= 0.03 sec, 486 directives.
Default parameters read. Elapsed time= 0.11 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2008
Version 2010.1 linked 10 Jun 2011 14:09:21
**********************************************************************************************************************************
LABEL *
Linux-2.6.38-8-server/kamet(x86_64) 64 bit mpp version DATE: 10-Jun-11 TIME: 18:39:50
**********************************************************************************************************************************
SHA1: e6c4821618dc9e4abcde68cac74c052830295b88
**********************************************************************************************************************************
Variable memory set to 8000000 words, buffer space 230000 words
ZSYMEL=XY Z
SETTING RSESE = 2.20000000 ANG
SETTING BASIS = CC-PVDZ-PP
Recomputing integrals since basis changed
Using spherical harmonics
Library entry Se ECP ECP10MDF selected for group 1
Library entry SE S cc-pVDZ-PP selected for orbital group 1
Library entry SE P cc-pVDZ-PP selected for orbital group 1
Library entry SE D cc-pVDZ-PP selected for orbital group 1
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
User-specified symmetry elements: Z,XY
Symmetry elements: Z,XY
Rotational constants: 2.6448112 2.6448112 0.0000000 GHz (calculated with average atomic masses)
Point group C2h
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 SE1 24.00 0.000000000 0.000000000 -2.078698745
2 SE2 24.00 0.000000000 0.000000000 2.078698745
Bond lengths in Bohr (Angstrom)
1-2 4.157397489
(2.200000000)
NUCLEAR CHARGE: 48
NUMBER OF PRIMITIVE AOS: 142
NUMBER OF SYMMETRY AOS: 128
NUMBER OF CONTRACTIONS: 46 ( 13Ag + 13Au + 10Bu + 10Bg )
NUMBER OF CORE ORBITALS: 18 ( 5Ag + 5Au + 4Bu + 4Bg )
NUMBER OF VALENCE ORBITALS: 8 ( 2Ag + 2Au + 2Bu + 2Bg )
LX: Bg LY: Bg LZ: Ag
NUCLEAR REPULSION ENERGY 138.54821472
EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 2 3 1 2 3
EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 3 1 2 3
EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 2 1 2 1 2 1 2 1 2
EXTRA SYMMETRY OF AOS IN SYMMETRY 4: 1 2 1 2 1 2 1 2 1 2
Eigenvalues of metric
1 0.131E-02 0.863E-01 0.118E+00 0.754E+00 0.754E+00 0.792E+00 0.996E+00 0.107E+01
2 0.130E-02 0.229E-01 0.992E-01 0.338E+00 0.716E+00 0.716E+00 0.810E+00 0.100E+01
3 0.112E+00 0.112E+00 0.801E+00 0.801E+00 0.100E+01 0.100E+01 0.138E+01 0.138E+01
4 0.870E-01 0.870E-01 0.571E+00 0.571E+00 0.998E+00 0.998E+00 0.110E+01 0.110E+01
Contracted 2-electron integrals neglected if value below 1.0D-11
AO integral compression algorithm 1 Integral accuracy 1.0D-11
2.097 MB (compressed) written to integral file ( 59.1%)
Node minimum: 0.262 MB, node maximum: 0.262 MB
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 18528. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 18528 RECORD LENGTH: 524288
Memory used in sort: 0.58 MW
SORT1 READ 398552. AND WROTE 9121. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.03 SEC
SORT2 READ 75296. AND WROTE 156130. INTEGRALS IN 8 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.01 SEC
Node minimum: 18528. Node maximum: 20172. integrals
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 2.59 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1420 1200 1210 1080 1700 1600 1650
T V ECP H0 H01 AOSYM OPER SMH MOLCAS
PROGRAMS * TOTAL INT
CPU TIMES * 0.84 0.29
REAL TIME * 0.87 SEC
DISK USED * 34.18 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1PROGRAM * UHF-SCF Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 25+ 23-
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: 0.30 (ALPHA) 0.30 (BETA)
Orbital guess generated from atomic densities. Full valence occupancy: 7 7 6 6
Molecular orbital dump at record 2200.2
Initial alpha occupation 7 6 6 6
Initial beta occupation 7 6 6 4
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -743.71434841 1408.072825 0.00000 0.00000 0.00000 0
2 0.156D-01 0.528D-02 -743.72841943 1411.508655 0.00000 0.00000 0.00000 1
3 0.471D-02 0.217D-02 -743.73112734 1411.471809 0.00000 0.00000 0.00000 2
4 0.350D-02 0.945D-03 -743.73193314 1411.636934 0.00000 0.00000 0.00000 3
5 0.725D-03 0.229D-03 -743.73197421 1411.630401 0.00000 0.00000 0.00000 4
6 0.248D-03 0.708D-04 -743.73197855 1411.630906 0.00000 0.00000 0.00000 5
7 0.786D-04 0.219D-04 -743.73197902 1411.632592 0.00000 0.00000 0.00000 6
8 0.133D-04 0.534D-05 -743.73197905 1411.632652 0.00000 0.00000 0.00000 6
9 0.264D-05 0.148D-05 -743.73197905 1411.632576 0.00000 0.00000 0.00000 6
10 0.153D-05 0.442D-06 -743.73197905 1411.632606 0.00000 0.00000 0.00000 6
11 0.172D-06 0.641D-07 -743.73197905 1411.632592 0.00000 0.00000 0.00000 6
12 0.232D-07 0.114D-07 -743.73197905 1411.632597 0.00000 0.00000 0.00000 6
Final alpha occupancy: 7 6 6 6
Final beta occupancy: 7 6 6 4
!UHF STATE 1.1 Energy -743.731979046972
Nuclear energy 138.54821472
One-electron energy -1588.09649245
Two-electron energy 705.81629869
Virial quotient -1.40919991
!UHF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
Orbital energies for positive spin:
1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1
-8.928917 -6.808998 -2.618925 -2.612172 -2.612172 -1.038391 -0.476547 0.423770 0.527415
1.2 2.2 3.2 4.2 5.2 6.2 7.2 8.2
-8.928832 -6.808609 -2.613077 -2.611984 -2.611984 -0.861750 0.081052 0.505640
1.3 2.3 3.3 4.3 5.3 6.3 7.3 8.3
-6.810813 -6.810813 -2.615208 -2.615208 -0.476263 -0.476263 0.516631 0.516631
1.4 2.4 3.4 4.4 5.4 6.4 7.4 8.4
-6.810765 -6.810765 -2.613165 -2.613165 -0.359612 -0.359612 0.556232 0.556232
Orbital energies for negative spin:
1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1
-8.919271 -6.807043 -2.614964 -2.601974 -2.601974 -0.966806 -0.445630 0.437128 0.544629
1.2 2.2 3.2 4.2 5.2 6.2 7.2 8.2
-8.919150 -6.806634 -2.608953 -2.601540 -2.601540 -0.736810 0.108284 0.518448
1.3 2.3 3.3 4.3 5.3 6.3 7.3 8.3
-6.795763 -6.795763 -2.609944 -2.609944 -0.354666 -0.354666 0.544585 0.544585
1.4 2.4 3.4 4.4 5.4 6.4 7.4 8.4
-6.795701 -6.795701 -2.607724 -2.607724 -0.012972 -0.012972 0.606399 0.606399
EXPECTATION VALUE OF S**2: 2.02930088
Natural orbitals saved to record 2200.2 (Orbital set 3)
Orbital spaces for UNO-CAS (Min. occupation: 0.020 Max. occupation: 1.980):
Closed: 7 6 6 4
Active: 0 0 0 2
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 2.59 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1420 1200 1210 1080 1700 1600 1650
T V ECP H0 H01 AOSYM OPER SMH MOLCAS
2 3 0.30 700 1000 2200
GEOM BASIS UHF
PROGRAMS * TOTAL UHF INT
CPU TIMES * 0.86 0.02 0.29
REAL TIME * 0.90 SEC
DISK USED * 37.48 MB
SF USED * 0.00 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1PROGRAM * UMP2 (Unrestricted open-shell) Authors: U. Schumann, H.-J. Werner, 2001
Convergence thresholds: THRVAR = 1.00D-12 THRDEN = 1.00D-08
Number of core orbitals: 18 ( 5 5 4 4 )
Number of closed-shell orbitals: 5 ( 2 1 2 0 )
Number of active orbitals: 2 ( 0 0 0 2 )
Number of external orbitals: 21 ( 6 7 4 4 )
Reading UHF information from record 2200.2
TOTAL A-A B-B A-B
Pair energies: -0.21244665 -0.02993357 -0.03308055 -0.14943253
Singles energies: 0.00000000 0.00000000 0.00000000
Reference energy -743.731979046971
Correlation energy -0.212446649514
!UMP2 STATE 1.1 Energy -743.944425696486
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 2.59 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1420 1200 1210 1080 1700 1600 1650
T V ECP H0 H01 AOSYM OPER SMH MOLCAS
2 3 0.30 700 1000 2200
GEOM BASIS UHF
PROGRAMS * TOTAL UMP2 UHF INT
CPU TIMES * 1.02 0.10 0.02 0.29
REAL TIME * 1.05 SEC
DISK USED * 37.48 MB
SF USED * 0.32 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J. Werner
BFGS update of hessian
*** Long output written to logfile /home/user/Molpro/testjobs/se2_optump2.log ***
Geometry optimization using default procedure for command UMP2
Geometry written to block 1 of record 700
Number of displacements for numerical gradient: 2
Starting numerical gradient for UMP2
Numerical gradient completed. CPU-time: 1.02 sec, Elapsed: 1.03 sec
Making model hessian for Z-matrix coordinates
Quadratic Steepest Descent - Minimum Search
Optimization point 1
Variable Last Current Next Gradient Hessian
E(UMP2) / Hartree 0.00000000 -743.94442570 0.00000000
RSESE / ANG 0.00000000 2.20000000 1.96187030 7.79482377 1.99771815
Convergence: 0.00000000 (line search) 0.44999991 4.12484309 (total)
Number of displacements for numerical gradient: 2
Starting numerical gradient for UMP2
Numerical gradient completed. CPU-time: 1.06 sec, Elapsed: 1.07 sec
Optimization point 2
Variable Last Current Next Gradient Hessian
E(UMP2) / Hartree -743.94442570 -743.91229592 0.00000000
RSESE / ANG 2.20000000 1.96187030 1.97131020 -0.32175594 34.08470206
Convergence: 0.00000000 (line search) 0.01783881 0.17026591 (total)
Number of displacements for numerical gradient: 2
Starting numerical gradient for UMP2
Numerical gradient completed. CPU-time: 1.02 sec, Elapsed: 1.04 sec
Optimization point 3
Variable Last Current Next Gradient Hessian
E(UMP2) / Hartree -743.91229592 -743.91523918 0.00000000
RSESE / ANG 1.96187030 1.97131020 2.11580566 -0.30202466 2.09020165
Convergence: 0.00000000 (line search) 0.27305685 0.15982457 (total)
Number of displacements for numerical gradient: 2
Starting numerical gradient for UMP2
Numerical gradient completed. CPU-time: 1.14 sec, Elapsed: 1.15 sec
Optimization point 4
Variable Last Current Next Gradient Hessian
E(UMP2) / Hartree -743.91523918 -743.94118678 0.00000000
RSESE / ANG 1.97131020 2.11580566 2.16765095 -0.07975194 1.53826779
Convergence: 0.00000000 (line search) 0.09797340 0.04220291 (total)
Number of displacements for numerical gradient: 2
Starting numerical gradient for UMP2
Numerical gradient completed. CPU-time: 1.09 sec, Elapsed: 1.10 sec
Optimization point 5
Variable Last Current Next Gradient Hessian
E(UMP2) / Hartree -743.94118678 -743.94393980 0.00000000
RSESE / ANG 2.11580566 2.16765095 2.19649118 -0.02850653 0.98842938
Convergence: 0.00000000 (line search) 0.05450014 0.01508501 (total)
Number of displacements for numerical gradient: 2
Starting numerical gradient for UMP2
Numerical gradient completed. CPU-time: 1.10 sec, Elapsed: 1.11 sec
Optimization point 6
Variable Last Current Next Gradient Hessian
E(UMP2) / Hartree -743.94393980 -743.94441324 0.00000000
RSESE / ANG 2.16765095 2.19649118 2.20247581 -0.00489883 0.81856849
Convergence: 0.00000000 (line search) 0.01130931 0.00259235 (total)
Number of displacements for numerical gradient: 2
Starting numerical gradient for UMP2
Numerical gradient completed. CPU-time: 1.04 sec, Elapsed: 1.06 sec
Optimization point 7
Variable Last Current Next Gradient Hessian
E(UMP2) / Hartree -743.94441324 -743.94442891 0.00000000
RSESE / ANG 2.19649118 2.20247581 2.20299891 -0.00039377 0.75277123
Convergence: 0.00000000 (line search) 0.00098851 0.00020838 (total)
Number of displacements for numerical gradient: 2
Starting numerical gradient for UMP2
Numerical gradient completed. CPU-time: 1.08 sec, Elapsed: 1.08 sec
Optimization point 8
Variable Last Current Next Gradient Hessian
E(UMP2) / Hartree -743.94442891 -743.94442901 0.00000000
RSESE / ANG 2.20247581 2.20299891 2.20300733 -0.00000624 0.74083842
Convergence: 0.00000000 (line search) 0.00001592 0.00000330 (total)
END OF GEOMETRY OPTIMIZATION. TOTAL CPU: 12.0 SEC
ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX GRADNORM GRADRMS STEPMAX STEPLEN STEPRMS
1 -743.94442570 -743.91229592 0.03212978 4.12484309 4.12484309 4.12484309 0.44999991 0.44999991 0.44999991
2 -743.91229592 -743.91523918 -0.00294326 0.17026591 0.17026591 0.17026591 0.01783881 0.01783881 0.01783881
3 -743.91523918 -743.94118678 -0.02594760 0.15982457 0.15982457 0.15982457 0.27305685 0.27305685 0.27305685
4 -743.94118678 -743.94393980 -0.00275302 0.04220291 0.04220291 0.04220291 0.09797340 0.09797340 0.09797340
5 -743.94393980 -743.94441324 -0.00047344 0.01508501 0.01508501 0.01508501 0.05450014 0.05450014 0.05450014
6 -743.94441324 -743.94442891 -0.00001567 0.00259235 0.00259235 0.00259235 0.01130931 0.01130931 0.01130931
7 -743.94442891 -743.94442901 -0.00000010 0.00020838 0.00020838 0.00020838 0.00098851 0.00098851 0.00098851
8 -743.94442901 -743.94442901 0.00000000 0.00000330 0.00000330 0.00000330 0.00001592 0.00001592 0.00001592
Geometry written to block 1 of record 700
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 2.59 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1420 1200 1210 1080 1700 1600 1650
T V ECP H0 H01 AOSYM OPER SMH MOLCAS
2 4 0.30 700 1000 2200 5600
GEOM BASIS UHF GINFO
PROGRAMS * TOTAL OPTG UMP2 UHF INT
CPU TIMES * 13.08 12.04 0.10 0.02 0.29
REAL TIME * 13.94 SEC
DISK USED * 59.88 MB
SF USED * 0.32 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
SETTING E_OPT = -743.94442901 AU
SETTING E_OLD = -743.94442901
SETTING STEP_OLD = 3.00000000
SETTING STEP = 8.00000000 STEPS
SETTING DEMAX = 0.00000000 AU
SETTING METH = UMP2
SETTING IERR = 0.00000000
SETTING IERR = 1.00000000
Results for job se2_opt.test
ERRORS DETECTED. Max error: energy=2.57352895D-09
METH E_OPT E_OLD STEP STEP_OLD
UMP2 -743.9444290 -743.9444290 8.0 3.0
OPTG(UMP2) UMP2 UHF-SCF
-743.94442901 -743.94442570 -743.73197905
**********************************************************************************************************************************
Variable memory released
-------------- next part --------------
Primary working directories : /tmp/user
Secondary working directories : /tmp/user
Wavefunction directory : /home/user/wfu/
Main file repository : /tmp/user/
ARCHNAME : Linux/x86_64
FC : /usr/bin/gfortran
FCVERSION : 4.5.2
BLASLIB : -L/opt/ATLAS3.8.4/lib -lf77blas -lcblas -latlas
id : mitsand
Nodes nprocs
kamet 8
ga_uses_ma=false, calling ma_init with nominal heap.
GA-space will be limited to 8.0 MW (determined by -G option)
Using customized tuning parameters: mindgm=28; mindgv=240; mindgc=14; mindgr=4; noblas=0; mincuda=1000; minvec=7
default implementation of scratch files=sf
geometry={c;n,c,r}
r=2.2
basis=6-31g
gthresh,energy=1.d-8
{rhf;wf,symmetry=1}
{multi;wf,13,1,1;state,2;weight,1,0.3;wf,13,2,1;weight,0.5;wf,13,3,1;weight,0.5
failsafe
cpmcscf,grad,state=1.1,record=5001.2
cpmcscf,grad,state=2.1,record=5002.2
cpmcscf,grad,state=1.2,record=5003.2
cpmcscf,grad,state=1.3,record=5004.2}
forces;samc,5001.2;varsav
method(1)='MCSCF/ANALYTICAL'
states(1)=1.1
e(1)=energy(1)
dip(1)=dmz(1)
grad(1)=gradz(2)
forces;samc,5002.2;varsav
method(2)='MCSCF/ANALYTICAL'
states(2)=2.1
e(2)=energy(2)
dip(2)=dmz(2)
grad(2)=gradz(2)
forces;samc,5003.2;varsav
method(3)='MCSCF/ANALYTICAL'
states(3)=1.2
e(3)=energy(3)
dip(3)=dmz(3)
grad(3)=gradz(2)
forces;samc,5004.2;varsav
method(4)='MCSCF/ANALYTICAL'
states(4)=1.3
e(4)=energy(4)
dip(4)=dmz(4)
grad(4)=gradz(2)
{multi;wf,13,1,1;state,2;weight,1,0.3;wf,13,2,1;weight,0.5;wf,13,3,1;weight,0.5}
forces,numerical,variable=energy(1),dipz=dmz(1),fourpoint,varsave
method(5)='MCSCF/NUMERICAL'
states(5)=1.1
e(5)=energy(1)
dip(5)=dmz(1)
grad(5)=gradvar(1)
forces,numerical,variable=energy(2),dipz=dmz(2),fourpoint,varsave
method(6)='MCSCF/NUMERICAL'
states(6)=2.1
e(6)=energy(2)
dip(6)=dmz(2)
grad(6)=gradvar(1)
forces,numerical,variable=energy(3),dipz=dmz(3),fourpoint,varsave
method(7)='MCSCF/NUMERICAL'
states(7)=1.2
e(7)=energy(3)
dip(7)=dmz(3)
grad(7)=gradvar(1)
forces,numerical,variable=energy(4),dipz=dmz(4),fourpoint,varsave
method(8)='MCSCF/NUMERICAL'
states(8)=1.3
e(8)=energy(4)
dip(8)=dmz(4)
grad(8)=gradvar(1)
show,e,dip,grad
EOLD = [-92.30073945 -92.17662148 -92.22623028 -92.22623028 -92.30073945 -92.17662148\\
-92.22623028 -92.22623028]
DIPOLD = [-0.59634952 0.54892952 0.08513709 0.08513709 -0.59634953 0.54892952\\
0.08513711 0.08513711]
GOLD = [-0.09381717 -0.05036692 -0.21538718 -0.21538718 -0.09381717 -0.05036691\\
-0.21538718 -0.21538718]
de=max(abs(e-eold))
dd=max(abs(dip-dipold))
dg=max(abs(grad-gold))
if(de.lt.1.d-7.and.dd.lt.1.d-6.and.dg.lt.1.d-6) then
table,method,states,e,dip,grad
save,test.log
title,Results for job cn_samc_forces.test
title,No errors detected. Max errors: energy=$de, dipole=$dd,' gradient=',$dg
else
table,method,states,e,e-eold,dip,dip-dipold,grad,grad-gold
save,test.log
title,Results for job cn_samc_forces.test
title,ERRORS DETECTED in job cn_samc_forces.test. Max errors: energy=$de, dipole=$dd,' gradient=',$dg
endif
Variables initialized (665), CPU time= 0.04 sec
Commands initialized (462), CPU time= 0.04 sec, 486 directives.
Default parameters read. Elapsed time= 0.14 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2008
Version 2010.1 linked 10 Jun 2011 14:09:21
**********************************************************************************************************************************
LABEL *
Linux-2.6.38-8-server/kamet(x86_64) 64 bit mpp version DATE: 10-Jun-11 TIME: 14:52:54
**********************************************************************************************************************************
SHA1: e6c4821618dc9e4abcde68cac74c052830295b88
**********************************************************************************************************************************
SETTING R = 2.20000000
Variable memory set to 8000000 words, buffer space 230000 words
SETTING BASIS = 6-31G
THRESHOLDS:
ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-11 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04
ENERGY = 1.00D-08 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03
ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04
OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03
THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10
THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07
THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10
THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00
THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08
THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00
Recomputing integrals since basis changed
Using spherical harmonics
Library entry C S 6-31G selected for orbital group 1
Library entry C P 6-31G selected for orbital group 1
Library entry N S 6-31G selected for orbital group 2
Library entry N P 6-31G selected for orbital group 2
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Orientation using atomic masses
Molecule type: Linear
Symmetry elements: X,Y
Rotational constants: 57.6664836 57.6664836 0.0000000 GHz (calculated with average atomic masses)
Point group C2v
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 0.000000000 0.000000000 -1.184376021
2 N 7.00 0.000000000 0.000000000 1.015623979
Bond lengths in Bohr (Angstrom)
1-2 2.200000000
(1.164189860)
NUCLEAR CHARGE: 13
NUMBER OF PRIMITIVE AOS: 44
NUMBER OF SYMMETRY AOS: 44
NUMBER OF CONTRACTIONS: 18 ( 10A1 + 4B1 + 4B2 + 0A2 )
NUMBER OF CORE ORBITALS: 2 ( 2A1 + 0B1 + 0B2 + 0A2 )
NUMBER OF VALENCE ORBITALS: 8 ( 4A1 + 2B1 + 2B2 + 0A2 )
NUCLEAR REPULSION ENERGY 19.09090909
Eigenvalues of metric
1 0.106E-01 0.201E+00 0.306E+00 0.361E+00 0.432E+00 0.926E+00 0.960E+00 0.140E+01
2 0.247E+00 0.534E+00 0.991E+00 0.223E+01
3 0.247E+00 0.534E+00 0.991E+00 0.223E+01
Contracted 2-electron integrals neglected if value below 1.0D-12
AO integral compression algorithm 1 Integral accuracy 1.0D-12
2.097 MB (compressed) written to integral file (100.0%)
Node minimum: 0.262 MB, node maximum: 0.262 MB
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 544. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 544 RECORD LENGTH: 524288
Memory used in sort: 0.56 MW
SORT1 READ 7911. AND WROTE 538. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.02 SEC
SORT2 READ 4926. AND WROTE 5250. INTEGRALS IN 8 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC
Node minimum: 544. Node maximum: 926. integrals
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 2.55 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700
T V H0 H01 AOSYM SMH MOLCAS OPER
PROGRAMS * TOTAL INT
CPU TIMES * 1.04 0.08
REAL TIME * 1.06 SEC
DISK USED * 33.64 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 7+ 6- SPACE SYMMETRY=1 SPIN SYMMETRY: Doublet
CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-09 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: -0.30 (CLOSED) -0.00 (OPEN)
Orbital guess generated from atomic densities. Full valence occupancy: 6 2 2 0
Molecular orbital dump at record 2100.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -92.10487020 100.983097 0.00000 0.00000 -1.31845 0
2 0.000D+00 0.369D-01 -92.11684016 100.676144 0.00000 0.00000 -0.26193 1
3 0.421D-01 0.282D-01 -92.13578272 101.341404 0.00000 0.00000 -0.92784 2
4 0.170D-01 0.761D-02 -92.13850262 101.327624 0.00000 0.00000 -0.92216 3
5 0.904D-02 0.427D-02 -92.13997013 101.317605 0.00000 0.00000 -0.91851 4
6 0.827D-02 0.207D-02 -92.14036865 101.289288 0.00000 0.00000 -0.90004 5
7 0.692D-02 0.391D-03 -92.14037578 101.294827 0.00000 0.00000 -0.90417 6
8 0.102D-02 0.154D-03 -92.14037728 101.291621 0.00000 0.00000 -0.89991 7
9 0.618D-03 0.617D-04 -92.14037805 101.292619 0.00000 0.00000 -0.90132 8
10 0.227D-03 0.929D-05 -92.14037807 101.292373 0.00000 0.00000 -0.90106 9
11 0.460D-04 0.179D-05 -92.14037807 101.292410 0.00000 0.00000 -0.90109 7
12 0.264D-05 0.389D-06 -92.14037807 101.292416 0.00000 0.00000 -0.90110 6
13 0.127D-05 0.737D-07 -92.14037807 101.292417 0.00000 0.00000 -0.90110 6
14 0.151D-06 0.167D-07 -92.14037807 101.292417 0.00000 0.00000 -0.90110 0
Final alpha occupancy: 5 1 1
Final beta occupancy: 4 1 1
!RHF STATE 1.1 Energy -92.140378066597
Nuclear energy 19.09090909
One-electron energy -161.87749555
Two-electron energy 50.64620839
Virial quotient -1.00185752
!RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.90109756
Dipole moment /Debye 0.00000000 0.00000000 -2.29021154
Orbital energies:
1.1 2.1 3.1 4.1 5.1 6.1 7.1
-15.652776 -11.370555 -1.285366 -0.619707 -0.661326 0.416174 0.700355
1.2 2.2 3.2
-0.516736 0.152809 0.713964
1.3 2.3 3.3
-0.516736 0.152809 0.713964
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 2.55 500 610 700 900 950 970 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 3 0.26 700 1000 2100
GEOM BASIS RHF
PROGRAMS * TOTAL RHF INT
CPU TIMES * 1.07 0.03 0.08
REAL TIME * 1.10 SEC
DISK USED * 58.07 MB
SF USED * 0.00 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of closed-shell orbitals: 2 ( 2 0 0 0 )
Number of active orbitals: 8 ( 4 2 2 0 )
Number of external orbitals: 8 ( 4 2 2 0 )
State symmetry 1
Number of electrons: 9 Spin symmetry=Doublet Space symmetry=1
Number of states: 2
Number of CSFs: 616 (1000 determinants, 3920 intermediate states)
State symmetry 2
Number of electrons: 9 Spin symmetry=Doublet Space symmetry=2
Number of states: 1
Number of CSFs: 588 (980 determinants, 3920 intermediate states)
State symmetry 3
Number of electrons: 9 Spin symmetry=Doublet Space symmetry=3
Number of states: 1
Number of CSFs: 588 (980 determinants, 3920 intermediate states)
Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
Wavefunction dump at record 2140.2
Convergence thresholds 0.10E-05 (gradient) 0.10E-07 (energy) 0.10E-02 (step length)
Weight factors for state symmetry 1: 0.43478 0.13043
Weight factors for state symmetry 2: 0.21739
Weight factors for state symmetry 3: 0.21739
Number of orbital rotations: 40 ( 8 Core/Active 8 Core/Virtual 0 Active/Active 24 Active/Virtual)
Total number of variables: 4000
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 100 102 0 -92.18842346 -92.25445337 -0.06602991 0.15151482 0.00004898 0.00137159 0.10D+01 0.27
2 21 128 0 -92.25167233 -92.25215359 -0.00048127 0.03654555 0.00000000 0.00000194 0.40D-01 0.68
3 41 75 0 -92.25215485 -92.25215486 -0.00000001 0.00014888 0.00000000 0.00000015 0.84D-04 1.04
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.29D-08
Solving MCSCF z-vector equations for state 1.1, requested accuracy= 0.10D-06
Convergence reached in 23 iterations ( 23 expansion vectors), accuracy= 0.90D-07
SA-Gradient information saved on record 5001.2
Solving MCSCF z-vector equations for state 2.1, requested accuracy= 0.10D-06
Convergence reached in 23 iterations ( 23 expansion vectors), accuracy= 0.81D-07
SA-Gradient information saved on record 5002.2
Solving MCSCF z-vector equations for state 1.2, requested accuracy= 0.10D-06
Convergence reached in 24 iterations ( 24 expansion vectors), accuracy= 0.56D-07
SA-Gradient information saved on record 5003.2
Solving MCSCF z-vector equations for state 1.3, requested accuracy= 0.10D-06
Convergence reached in 24 iterations ( 24 expansion vectors), accuracy= 0.56D-07
SA-Gradient information saved on record 5004.2
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -92.300739450746
Nuclear energy 19.09090909
Kinetic energy 92.36049618
One electron energy -162.01872032
Two electron energy 50.62707178
Virial ratio 1.99935301
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.59634952
Dipole moment /Debye 0.00000000 0.00000000 -1.51567002
Results for state 2.1
=====================
!MCSCF STATE 2.1 Energy -92.176621481068
Nuclear energy 19.09090909
Kinetic energy 92.35338586
One electron energy -161.91221868
Two electron energy 50.64468811
Virial ratio 1.99808600
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 0.54892952
Dipole moment /Debye 0.00000000 0.00000000 1.39514829
Results for state 1.2
=====================
!MCSCF STATE 1.2 Energy -92.226230279327
Nuclear energy 19.09090909
Kinetic energy 92.67643648
One electron energy -161.73751973
Two electron energy 50.42038036
Virial ratio 1.99514217
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.08513709
Dipole moment /Debye 0.00000000 0.00000000 0.21638272
Results for state 1.3
=====================
!MCSCF STATE 1.3 Energy -92.226230279327
Nuclear energy 19.09090909
Kinetic energy 92.67643648
One electron energy -161.73751973
Two electron energy 50.42038036
Virial ratio 1.99514217
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 0.08513709
Dipole moment /Debye 0.00000000 0.00000000 0.21638272
State-averaged charge density matrix saved on record 2140.2 (density set 1)
!MCSCF trans <1.2|DMX|1.1> -0.343812779930 au = -0.873827685214 Debye
!MCSCF trans <1.2|DMX|2.1> 0.123786473974 au = 0.314613226524 Debye
!MCSCF trans <1.3|DMY|1.1> -0.343812779930 au = -0.873827685214 Debye
!MCSCF trans <1.3|DMY|2.1> 0.123786473974 au = 0.314613226524 Debye
!MCSCF expec <1.1|DMZ|1.1> -0.596349523617 au = -1.515670022236 Debye
!MCSCF trans <2.1|DMZ|1.1> -0.686396892938 au = -1.744532615153 Debye
!MCSCF expec <2.1|DMZ|2.1> 0.548929521177 au = 1.395148292433 Debye
!MCSCF expec <1.2|DMZ|1.2> 0.085137088837 au = 0.216382722247 Debye
!MCSCF expec <1.3|DMZ|1.3> 0.085137088837 au = 0.216382722247 Debye
Natural orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 2.62 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700 1380
T V H0 H01 AOSYM SMH MOLCAS OPER JKOP
2 8 0.35 700 1000 2100 2140 5001 5002 5003 5004
GEOM BASIS RHF MCSCF CPSAMC CPSAMC CPSAMC CPSAMC
PROGRAMS * TOTAL MULTI RHF INT
CPU TIMES * 3.20 2.11 0.03 0.08
REAL TIME * 3.62 SEC
DISK USED * 58.07 MB
SF USED * 9.97 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5001.2
Orbitals from record 2140.2
Number of closed-shell orbitals: 2 ( 2 0 0 )
Number of active orbitals: 8 ( 4 2 2 )
Number of occupied orbitals: 10 ( 6 2 2 )
Number of electrons= 13 Doublet Space symmetry=1 Wavefunction type: SA-MCSCF
End of calculation of the energy gradient ,IREST= 0
SA-MC GRADIENT FOR STATE 1.1
Atom dE/dx dE/dy dE/dz
1 0.000000000 0.000000000 0.093817174
2 0.000000000 0.000000000 -0.093817174
Nuclear force contribution to virial = -0.206397782
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 2.62 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700 1380
T V H0 H01 AOSYM SMH MOLCAS OPER JKOP
2 8 0.35 700 1000 2100 2140 5001 5002 5003 5004
GEOM BASIS RHF MCSCF CPSAMC CPSAMC CPSAMC CPSAMC
PROGRAMS * TOTAL FORCES MULTI RHF INT
CPU TIMES * 3.23 0.01 2.11 0.03 0.08
REAL TIME * 3.67 SEC
DISK USED * 58.07 MB
SF USED * 9.97 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
SETTING METHOD(1) = MCSCF/ANALYTICAL
SETTING STATES(1) = 1.10000000
SETTING E(1) = -92.30073945 HARTREE
SETTING DIP(1) = -0.59634952 AU
SETTING GRAD(1) = -0.09381717 AU
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5002.2
Orbitals from record 2140.2
Number of closed-shell orbitals: 2 ( 2 0 0 )
Number of active orbitals: 8 ( 4 2 2 )
Number of occupied orbitals: 10 ( 6 2 2 )
Number of electrons= 13 Doublet Space symmetry=1 Wavefunction type: SA-MCSCF
End of calculation of the energy gradient ,IREST= 0
SA-MC GRADIENT FOR STATE 2.1
Atom dE/dx dE/dy dE/dz
1 0.000000000 0.000000000 0.050366922
2 0.000000000 0.000000000 -0.050366922
Nuclear force contribution to virial = -0.110807228
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 2.62 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700 1380
T V H0 H01 AOSYM SMH MOLCAS OPER JKOP
2 8 0.35 700 1000 2100 2140 5001 5002 5003 5004
GEOM BASIS RHF MCSCF CPSAMC CPSAMC CPSAMC CPSAMC
PROGRAMS * TOTAL FORCES FORCES MULTI RHF INT
CPU TIMES * 3.29 0.02 0.01 2.11 0.03 0.08
REAL TIME * 3.72 SEC
DISK USED * 58.07 MB
SF USED * 9.97 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
SETTING METHOD(2) = MCSCF/ANALYTICAL
SETTING STATES(2) = 2.10000000
SETTING E(2) = -92.17662148 HARTREE
SETTING DIP(2) = 0.54892952 AU
SETTING GRAD(2) = -0.05036692 AU
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5003.2
Orbitals from record 2140.2
Number of closed-shell orbitals: 2 ( 2 0 0 )
Number of active orbitals: 8 ( 4 2 2 )
Number of occupied orbitals: 10 ( 6 2 2 )
Number of electrons= 13 Doublet Space symmetry=2 Wavefunction type: SA-MCSCF
End of calculation of the energy gradient ,IREST= 0
SA-MC GRADIENT FOR STATE 1.2
Atom dE/dx dE/dy dE/dz
1 0.000000000 0.000000000 0.215387182
2 0.000000000 0.000000000 -0.215387182
Nuclear force contribution to virial = -0.473851801
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 2.62 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700 1380
T V H0 H01 AOSYM SMH MOLCAS OPER JKOP
2 8 0.35 700 1000 2100 2140 5001 5002 5003 5004
GEOM BASIS RHF MCSCF CPSAMC CPSAMC CPSAMC CPSAMC
PROGRAMS * TOTAL FORCES FORCES FORCES MULTI RHF INT
CPU TIMES * 3.34 0.02 0.02 0.01 2.11 0.03 0.08
REAL TIME * 3.77 SEC
DISK USED * 58.07 MB
SF USED * 9.97 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
SETTING METHOD(3) = MCSCF/ANALYTICAL
SETTING STATES(3) = 1.20000000
SETTING E(3) = -92.22623028 HARTREE
SETTING DIP(3) = 0.08513709 AU
SETTING GRAD(3) = -0.21538718 AU
1PROGRAM * FORCE (Gradient of the energy)
SA-MCSCF information from 5004.2
Orbitals from record 2140.2
Number of closed-shell orbitals: 2 ( 2 0 0 )
Number of active orbitals: 8 ( 4 2 2 )
Number of occupied orbitals: 10 ( 6 2 2 )
Number of electrons= 13 Doublet Space symmetry=3 Wavefunction type: SA-MCSCF
End of calculation of the energy gradient ,IREST= 0
SA-MC GRADIENT FOR STATE 1.3
Atom dE/dx dE/dy dE/dz
1 0.000000000 0.000000000 0.215387182
2 0.000000000 0.000000000 -0.215387182
Nuclear force contribution to virial = -0.473851801
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 2.62 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700 1380
T V H0 H01 AOSYM SMH MOLCAS OPER JKOP
2 8 0.35 700 1000 2100 2140 5001 5002 5003 5004
GEOM BASIS RHF MCSCF CPSAMC CPSAMC CPSAMC CPSAMC
PROGRAMS * TOTAL FORCES FORCES FORCES FORCES MULTI RHF INT
CPU TIMES * 3.38 0.01 0.02 0.02 0.01 2.11 0.03 0.08
REAL TIME * 3.83 SEC
DISK USED * 58.07 MB
SF USED * 9.97 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
SETTING METHOD(4) = MCSCF/ANALYTICAL
SETTING STATES(4) = 1.30000000
SETTING E(4) = -92.22623028 HARTREE
SETTING DIP(4) = 0.08513709 AU
SETTING GRAD(4) = -0.21538718 AU
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of closed-shell orbitals: 2 ( 2 0 0 0 )
Number of active orbitals: 8 ( 4 2 2 0 )
Number of external orbitals: 8 ( 4 2 2 0 )
State symmetry 1
Number of electrons: 9 Spin symmetry=Doublet Space symmetry=1
Number of states: 2
Number of CSFs: 616 (1000 determinants, 3920 intermediate states)
State symmetry 2
Number of electrons: 9 Spin symmetry=Doublet Space symmetry=2
Number of states: 1
Number of CSFs: 588 (980 determinants, 3920 intermediate states)
State symmetry 3
Number of electrons: 9 Spin symmetry=Doublet Space symmetry=3
Number of states: 1
Number of CSFs: 588 (980 determinants, 3920 intermediate states)
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged)
Wavefunction dump at record 2141.2
Convergence thresholds 0.10E-01 (gradient) 0.10E-07 (energy) 0.10E-02 (step length)
Weight factors for state symmetry 1: 0.43478 0.13043
Weight factors for state symmetry 2: 0.21739
Weight factors for state symmetry 3: 0.21739
Number of orbital rotations: 40 ( 8 Core/Active 8 Core/Virtual 0 Active/Active 24 Active/Virtual)
Total number of variables: 4000
ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
1 24 55 0 -92.25215486 -92.25215486 -0.00000000 0.00000004 0.00000000 0.00000037 0.11D-07 0.13
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.34D-08
Results for state 1.1
=====================
!MCSCF STATE 1.1 Energy -92.300739450658
Nuclear energy 19.09090909
Kinetic energy 92.36049618
One electron energy -162.01872031
Two electron energy 50.62707177
Virial ratio 1.99935301
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.59634952
Dipole moment /Debye 0.00000000 0.00000000 -1.51567001
Results for state 2.1
=====================
!MCSCF STATE 2.1 Energy -92.176621480970
Nuclear energy 19.09090909
Kinetic energy 92.35338586
One electron energy -161.91221866
Two electron energy 50.64468809
Virial ratio 1.99808600
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 0.54892955
Dipole moment /Debye 0.00000000 0.00000000 1.39514837
Results for state 1.2
=====================
!MCSCF STATE 1.2 Energy -92.226230279444
Nuclear energy 19.09090909
Kinetic energy 92.67643648
One electron energy -161.73751973
Two electron energy 50.42038036
Virial ratio 1.99514217
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.08513709
Dipole moment /Debye 0.00000000 0.00000000 0.21638272
Results for state 1.3
=====================
!MCSCF STATE 1.3 Energy -92.226230279444
Nuclear energy 19.09090909
Kinetic energy 92.67643648
One electron energy -161.73751973
Two electron energy 50.42038036
Virial ratio 1.99514217
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 0.08513709
Dipole moment /Debye 0.00000000 0.00000000 0.21638272
State-averaged charge density matrix saved on record 2141.2 (density set 1)
!MCSCF trans <1.2|DMX|1.1> -0.343812773257 au = -0.873827668253 Debye
!MCSCF trans <1.2|DMX|2.1> 0.123786461193 au = 0.314613194039 Debye
!MCSCF trans <1.3|DMY|1.1> -0.343812773257 au = -0.873827668253 Debye
!MCSCF trans <1.3|DMY|2.1> 0.123786461193 au = 0.314613194039 Debye
!MCSCF expec <1.1|DMZ|1.1> -0.596349520404 au = -1.515670014070 Debye
!MCSCF trans <2.1|DMZ|1.1> -0.686396899797 au = -1.744532632587 Debye
!MCSCF expec <2.1|DMZ|2.1> 0.548929550749 au = 1.395148367592 Debye
!MCSCF expec <1.2|DMZ|1.2> 0.085137087991 au = 0.216382720095 Debye
!MCSCF expec <1.3|DMZ|1.3> 0.085137087991 au = 0.216382720095 Debye
Natural orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 2.62 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700 1380
T V H0 H01 AOSYM SMH MOLCAS OPER JKOP
2 9 0.38 700 1000 2100 2140 5001 5002 5003 5004 2141
GEOM BASIS RHF MCSCF CPSAMC CPSAMC CPSAMC CPSAMC MCSCF
PROGRAMS * TOTAL MULTI FORCES FORCES FORCES FORCES MULTI RHF INT
CPU TIMES * 3.58 0.16 0.01 0.02 0.02 0.01 2.11 0.03 0.08
REAL TIME * 4.07 SEC
DISK USED * 58.07 MB
SF USED * 9.97 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
Computing numerical gradient using default procedure for command MULTI
*** Long output written to logfile /home/user/Molpro/testjobs/cn_samc_forces.log ***
Running default procedure: MULTI001
Numerical gradient for variable ENERGY(1); current value: -92.30073945 HARTREE
Z-dipole moments from variable DMZ(1)
Using 4-point formular for numerical gradient
Number of displacements for numerical gradient: 4
Starting numerical gradient for ENERGY(1)
Numerical gradient completed. CPU-time: 2.80 sec, Elapsed: 2.83 sec
Numerical gradient for ENERGY(1)
Total Energy -92.30073945 Dipole moments: 0.000000 0.000000 -0.596350
Variable Value Gradient Hessian Dipole gradient
R 2.200 BOHR -0.09381717 1.25840505 0.000000 0.000000 0.344627
Recomputing wavefunction at initial geometry
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 2.62 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700 1380
T V H0 H01 AOSYM SMH MOLCAS OPER JKOP
2 10 0.39 700 1000 2100 2140 5001 5002 5003 5004 2141 5600
GEOM BASIS RHF MCSCF CPSAMC CPSAMC CPSAMC CPSAMC MCSCF GINFO
PROGRAMS * TOTAL FORCES INT MULTI FORCES FORCES FORCES FORCES MULTI RHF INT
CPU TIMES * 6.15 0.16 2.38 0.16 0.01 0.02 0.02 0.01 2.11 0.03 0.08
REAL TIME * 7.23 SEC
DISK USED * 59.93 MB
SF USED * 9.97 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
SETTING METHOD(5) = MCSCF/NUMERICAL
SETTING STATES(5) = 1.10000000
SETTING E(5) = -92.30073945 HARTREE
SETTING DIP(5) = -0.59634952 AU
SETTING GRAD(5) = -0.09381717 1/BOHR
Computing numerical gradient using default procedure for command MULTI
Running default procedure: MULTI001
Numerical gradient for variable ENERGY(2); current value: -92.17662148 HARTREE
Z-dipole moments from variable DMZ(2)
Using 4-point formular for numerical gradient
Number of displacements for numerical gradient: 4
Starting numerical gradient for ENERGY(2)
Numerical gradient completed. CPU-time: 2.18 sec, Elapsed: 2.21 sec
Numerical gradient for ENERGY(2)
Total Energy -92.17662148 Dipole moments: 0.000000 0.000000 0.548930
Variable Value Gradient Hessian Dipole gradient
R 2.200 BOHR -0.05036692 1.19209357 0.000000 0.000000 -0.966112
Recomputing wavefunction at initial geometry
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 2.62 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700 1380
T V H0 H01 AOSYM SMH MOLCAS OPER JKOP
2 10 0.39 700 1000 2100 2140 5001 5002 5003 5004 2141 5600
GEOM BASIS RHF MCSCF CPSAMC CPSAMC CPSAMC CPSAMC MCSCF GINFO
PROGRAMS * TOTAL FORCES INT MULTI INT MULTI FORCES FORCES FORCES FORCES MULTI
CPU TIMES * 8.16 0.13 1.87 0.15 2.38 0.16 0.01 0.02 0.02 0.01 2.11
REAL TIME * 9.72 SEC
DISK USED * 59.93 MB
SF USED * 9.97 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
SETTING METHOD(6) = MCSCF/NUMERICAL
SETTING STATES(6) = 2.10000000
SETTING E(6) = -92.17662148 HARTREE
SETTING DIP(6) = 0.54892955 AU
SETTING GRAD(6) = -0.05036692 1/BOHR
Computing numerical gradient using default procedure for command MULTI
Running default procedure: MULTI001
Numerical gradient for variable ENERGY(3); current value: -92.22623028 HARTREE
Z-dipole moments from variable DMZ(3)
Using 4-point formular for numerical gradient
Number of displacements for numerical gradient: 4
Starting numerical gradient for ENERGY(3)
Numerical gradient completed. CPU-time: 2.40 sec, Elapsed: 2.42 sec
Numerical gradient for ENERGY(3)
Total Energy -92.22623028 Dipole moments: 0.000000 0.000000 0.085137
Variable Value Gradient Hessian Dipole gradient
R 2.200 BOHR -0.21538717 1.41778393 0.000000 0.000000 -0.340943
Recomputing wavefunction at initial geometry
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 2.62 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700 1380
T V H0 H01 AOSYM SMH MOLCAS OPER JKOP
2 10 0.39 700 1000 2100 2140 5001 5002 5003 5004 2141 5600
GEOM BASIS RHF MCSCF CPSAMC CPSAMC CPSAMC CPSAMC MCSCF GINFO
PROGRAMS * TOTAL FORCES INT MULTI INT MULTI INT MULTI FORCES FORCES FORCES
CPU TIMES * 10.40 0.16 2.05 0.12 1.87 0.15 2.38 0.16 0.01 0.02 0.02
REAL TIME * 12.46 SEC
DISK USED * 59.93 MB
SF USED * 9.97 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
SETTING METHOD(7) = MCSCF/NUMERICAL
SETTING STATES(7) = 1.20000000
SETTING E(7) = -92.22623028 HARTREE
SETTING DIP(7) = 0.08513709 AU
SETTING GRAD(7) = -0.21538717 1/BOHR
Computing numerical gradient using default procedure for command MULTI
Running default procedure: MULTI001
Numerical gradient for variable ENERGY(4); current value: -92.22623028 HARTREE
Z-dipole moments from variable DMZ(4)
Using 4-point formular for numerical gradient
Number of displacements for numerical gradient: 4
Starting numerical gradient for ENERGY(4)
*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#
ERROR DETECTED
**************
EXCESSIVE GRADIENT IN CI
*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#
GLOBAL ERROR fehler on processor 0
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