incorrect start and finish for closed-shell SCF iterations in non-library basis set
H. -J. Werner
werner at theochem.uni-stuttgart.de
Sun Nov 23 18:22:25 GMT 2003
If you look at your outputs, you can see that the occupations
are different, which is the reason for the different energies.
This can be avoided using the OCC directive (see manual).
Concerning the poor starting guess: the current Molpro can produce
a starting guess from atomic densities only if a generally contracted
basis set is used. In this case it is assumed that the contracted functions
correspond to atomic orbitals. Apparently, in your modified input this is not
any more the case, and therefore it does not properly work. In the next
major release of Molpro this problem will be eliminated.
To avoid the problem you can first do a HF calculation using a smaller generally
contracted basis set (e.g., VDZ or VTZ), and then use these orbitals as
starting guess for your large basis.
H.-J. Werner
On Don, 20 Nov 2003, Garold Murdachaew wrote:
>Dear molpro experts,
>
>I am doing cp-corrected SCF (and correlated) calculations on the van der
>Waals system He-HCl in the large basis set AV5Z (with a 3s3p2d1f1g midbond, 329
>functions total). I also need to do identical calculations in a very
>similar basis set which I call AV5Z' (with same midbond, 330 functions
>total). I constructed AV5Z' from AV5Z because I was using the ATMOL package
>where the max length of contractions allowed is 15. Basis AV5Z' differs from
>the library basis AV5Z only in that "optimize general contractions" was
>selected when I downloaded it from PNNL (this reduces length of contractions if
>exponents reappear outside the contraction; in this case from 20 to 16 for the
>Cl s functions); in addition I had to move the 16th s function outside the
>contractions to attain a basis set where the max contraction length was 15.
>
>The problem occurs in the SCF calculation of HCl in basis AV5Z' (and possibly
>of He and of the dimer, but for HCl it is most visible).
>
>I used molpro2002.3 and molpro2002.6 on a sun with SunOS-5.9 (molpro 64
>bit serial version) and also molpro2002.6 on a linux machine (intel xeon
>processor) with RH9 (molpro 32 bit mpp binary installed from an rpm,; this
>was used in single proc mode).
>
>I have included the tables of SCF iterations from the relevant output files
>below; the whole output files (from the sun only) are also included as
>attachments.
>
>I would appreciate suggestions (problem in molpro, start with different guess in
>the closed-shell SCF, etc.). Thank you for your time and assistance.
>
>--Garold Murdachaew
>
>ps: I noticed that the starting occupancies in the failed runs are
>different from what they were in the successful runs. I also found that
>if I specify the correct starting occupancies, the runs which previously
>failed will succeed. But of course this requires knowing what the correct
>occupancy is (and this changes for different dimer geometries). Is there
>a better, more robust way that will work for any basis input or geometry?
>(For example, GAMESS allows the user to specify the type of "guess"--
>HUCKEL or HCORE--for the starting scf orbitals.) A more robust guess
>seemed to be the default in earlier versions of molpro (2001 and prior).
>
>pps: We have now also encountered similar problems in DFT calculations if
>we input our own basis set: in the problem example, a water
>dimer calculation, the basis differed only slightly from the molpro
>library AVDZ bases.
>
>--------------------------------------------------------------------------------
>--------------------------------------------------------------------------------
>
>
>
>Tables of SCF iterations from the included output files
>--------------------------------------------------------
>
>
>
>1a. The CORRECT HCl SCF energy (-460.11215536) from the AV5Z calculation using
>molpro2002.3 on the sun is shown in this table:
>
>1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
> NUMBER OF ELECTRONS: 9+ 9-
> CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-11 (Energy)
> MAX. NUMBER OF ITERATIONS: 90
> INTERPOLATION TYPE: DIIS
> INTERPOLATION STEPS: 2 (START) 3 (STEP)
> LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
> Orbital guess generated from atomic densities. 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 -460.09544180 366.406181 0.000000 0.000000 -0.938047 0
> 2 0.000D+00 0.171D-02 -460.11008931 364.649068 0.000000 0.000000 -0.356806 1
> 3 0.338D-02 0.158D-02 -460.11182133 365.453967 0.000000 0.000000 -0.522018 0
> 4 0.136D-02 0.657D-03 -460.11209815 365.132796 0.000000 0.000000 -0.456244 0
> 5 0.770D-03 0.121D-03 -460.11214275 365.235012 0.000000 0.000000 -0.474812 2
> 6 0.266D-03 0.722D-04 -460.11215275 365.216341 0.000000 0.000000 -0.471855 0
> 7 0.847D-04 0.302D-04 -460.11215481 365.222694 0.000000 0.000000 -0.472523 0
> 8 0.278D-04 0.662D-05 -460.11215531 365.220739 0.000000 0.000000 -0.472214 3
> 9 0.139D-04 0.415D-05 -460.11215535 365.220636 0.000000 0.000000 -0.472083 0
> 10 0.391D-05 0.184D-05 -460.11215536 365.220665 0.000000 0.000000 -0.472105 0
> 11 0.136D-05 0.418D-06 -460.11215536 365.220641 0.000000 0.000000 -0.472079 4
> 12 0.118D-05 0.702D-07 -460.11215536 365.220628 0.000000 0.000000 -0.472080 0
> 13 0.918D-07 0.225D-07 -460.11215536 365.220633 0.000000 0.000000 -0.472078 0
> Final occupancy: 5 2 2 0
> !RHF STATE 1.1 ENERGY -460.11215536
> Nuclear energy 6.97149008
> One-electron energy -649.69396175
> Two-electron energy 182.61031631
> Virial quotient -1.00008723
> !RHF STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 -0.47207817
>
>(included file = HeHCl_basis_aV5Z-33211_fc/results/monomerA_run/HeHClA1.out)
>
>
>
>1b. Note that I can reproduce this correct value using the newer molpro2002.6 on the
>same sun:
>
>1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
> NUMBER OF ELECTRONS: 9+ 9-
> CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-11 (Energy)
> MAX. NUMBER OF ITERATIONS: 90
> INTERPOLATION TYPE: DIIS
> INTERPOLATION STEPS: 2 (START) 3 (STEP)
> LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
> Orbital guess generated from atomic densities. 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 -460.09544180 366.406181 0.000000 0.000000 -0.938047 0
> 2 0.000D+00 0.171D-02 -460.11008931 364.649068 0.000000 0.000000 -0.356806 1
> 3 0.338D-02 0.158D-02 -460.11182133 365.453967 0.000000 0.000000 -0.522018 0
> 4 0.136D-02 0.657D-03 -460.11209815 365.132796 0.000000 0.000000 -0.456244 0
> 5 0.770D-03 0.121D-03 -460.11214275 365.235012 0.000000 0.000000 -0.474812 2
> 6 0.266D-03 0.722D-04 -460.11215275 365.216341 0.000000 0.000000 -0.471855 0
> 7 0.847D-04 0.302D-04 -460.11215481 365.222694 0.000000 0.000000 -0.472523 0
> 8 0.278D-04 0.662D-05 -460.11215531 365.220739 0.000000 0.000000 -0.472214 3
> 9 0.139D-04 0.415D-05 -460.11215535 365.220636 0.000000 0.000000 -0.472083 0
> 10 0.391D-05 0.184D-05 -460.11215536 365.220665 0.000000 0.000000 -0.472105 0
> 11 0.136D-05 0.418D-06 -460.11215536 365.220641 0.000000 0.000000 -0.472079 4
> 12 0.118D-05 0.702D-07 -460.11215536 365.220628 0.000000 0.000000 -0.472080 0
> 13 0.918D-07 0.225D-07 -460.11215536 365.220633 0.000000 0.000000 -0.472078 0
> Final occupancy: 5 2 2 0
> !RHF STATE 1.1 ENERGY -460.11215536
> Nuclear energy 6.97149008
> One-electron energy -649.69396175
> Two-electron energy 182.61031631
> Virial quotient -1.00008723
> !RHF STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 -0.47207817
>
>(included file = HeHCl_basis_aV5Z-33211_fc_repeat_molpro2002.6/results/monomerA_run/HeHClA1.out)
>
>
>
>2a. The wrong SCF energy (-460.112 152 21) is from the AV5Z' calculation using
>molpro2002.3 on the same sun. My ATMOL calculations predict that the correct
>value should be not too dissimilar from the molpro AV5Z result above,
>-460.112 155 619. Note also the very poor start of these iterations compared to
>when using the very similar basis AV5Z (in 1a and 1b):
>
>1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
> NUMBER OF ELECTRONS: 9+ 9-
> CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-11 (Energy)
> MAX. NUMBER OF ITERATIONS: 90
> INTERPOLATION TYPE: DIIS
> INTERPOLATION STEPS: 2 (START) 3 (STEP)
> LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
> Orbital guess generated from atomic densities. Occupancy: 7 2
> Molecular orbital dump at record 2100.2
> ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
> 1 0.000D+00 0.000D+00 -352.87033131 88.138841-12.684036 0.000000 3.058861 0
> 2 0.000D+00 0.114D+00 -439.14985001 510.379036 0.031107 0.000000 -2.101153 1
> 3 0.537D+01 0.249D+00 -448.03325331 249.411227 -8.805536 0.000000 16.587333 0
> 4 0.171D+01 0.103D+00 -456.99034078 420.753182 0.105111 0.000000 -2.523389 0
> 5 0.814D+00 0.301D-01 -460.04633280 364.924457 -0.029343 0.000000 0.688932 2
> 6 0.541D-01 0.711D-02 -460.10412033 365.867303 0.014025 0.000000 -0.736698 0
> 7 0.331D-02 0.286D-02 -460.11108826 364.912448 -0.002311 0.000000 -0.346077 0
> 8 0.889D-03 0.501D-03 -460.11205155 365.244993 0.001077 0.000000 -0.501034 3
> 9 0.365D-03 0.335D-03 -460.11213921 365.201928 -0.000012 0.000000 -0.459383 0
> 10 0.993D-04 0.112D-03 -460.11215040 365.230674 0.000162 0.000000 -0.475917 0
> 11 0.382D-04 0.198D-04 -460.11215203 365.220779 0.000108 0.000000 -0.471810 4
> 12 0.101D-04 0.586D-05 -460.11215218 365.220351 0.000068 0.000000 -0.471934 0
> 13 0.166D-05 0.255D-05 -460.11215221 365.220409 0.000068 0.000000 -0.471962 0
> 14 0.674D-06 0.540D-06 -460.11215221 365.220299 0.000061 0.000000 -0.471975 3
> 15 0.461D-06 0.230D-06 -460.11215221 365.220366 0.000064 0.000000 -0.471968 0
> 16 0.103D-06 0.951D-07 -460.11215221 365.220342 0.000064 0.000000 -0.471964 0
> 17 0.379D-07 0.204D-07 -460.11215221 365.220350 0.000064 0.000000 -0.471962 4
> 18 0.250D-07 0.615D-08 -460.11215221 365.220346 0.000064 0.000000 -0.471962 0
> Final occupancy: 7 2
> !RHF STATE 1.1 ENERGY -460.11215221
> Nuclear energy 6.97149008
> One-electron energy -649.69381540
> Two-electron energy 182.61017311
> Virial quotient -1.00009128
> !RHF STATE 1.1 DIPOLE MOMENTS: 0.00006393 0.00000000 -0.47196211
>
>(included file = HeHCl_basis_aV5Zp_mod-33211_fc_pt1/results/monomerA_run/HeHClA1.out)
>
>
>
>2b. The wrong value is much worse for the SCF in AV5Z' using the newer molpro2002.6
>on the same sun. (I also reproduced this using molpro2002.6 installed from an rpm on
>the linux machine). In this case the start is about as poor as with molpro2002.3
>in 2a. above but the finishing point of the iterations is much worse,
>-458.341 454 76 (rather than the value predicted by ATMOL for the AV5Z' basis,
>-460.112 155 619):
>
>1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
> NUMBER OF ELECTRONS: 9+ 9-
> CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-11 (Energy)
> MAX. NUMBER OF ITERATIONS: 90
> INTERPOLATION TYPE: DIIS
> INTERPOLATION STEPS: 2 (START) 3 (STEP)
> LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
> Orbital guess generated from atomic densities. 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 -351.96140227 87.095914 0.000000 0.000000 12.269327 0
> 2 0.000D+00 0.153D+00 -431.59864801 523.518371 0.000000 0.000000 -2.377834 1
> 3 0.214D+02 0.324D+00 -447.50311085 246.951618 0.000000 0.000000 17.659959 0
> 4 0.600D+01 0.129D+00 -454.38051670 413.562725 0.000000 0.000000 -1.980153 0
> 5 0.558D+01 0.393D-01 -457.65918337 325.172250 0.000000 0.000000 9.348010 2
> 6 0.401D+00 0.188D-01 -457.83572526 367.511316 0.000000 0.000000 -0.664942 0
> 7 0.403D+00 0.160D-01 -457.91583760 327.834277 0.000000 0.000000 8.015618 0
> 8 0.127D+01 0.632D-02 -458.33251941 345.900269 0.000000 0.000000 0.574432 3
> 9 0.125D+01 0.185D-02 -458.34045019 345.204640 0.000000 0.000000 0.797380 0
> 10 0.326D-01 0.492D-03 -458.34125367 345.521584 0.000000 0.000000 0.693629 0
> 11 0.111D-01 0.867D-04 -458.34139788 345.545741 0.000000 0.000000 0.668630 4
> 12 0.479D-02 0.730D-04 -458.34143443 345.533152 0.000000 0.000000 0.650289 0
> 13 0.191D-02 0.405D-04 -458.34144665 345.542430 0.000000 0.000000 0.637226 0
> 14 0.739D-03 0.128D-04 -458.34145319 345.544443 0.000000 0.000000 0.623725 4
> 15 0.677D-03 0.113D-04 -458.34145408 345.544969 0.000000 0.000000 0.619569 0
> 16 0.143D-03 0.710D-05 -458.34145446 345.544039 0.000000 0.000000 0.616820 0
> 17 0.586D-04 0.237D-05 -458.34145475 345.543554 0.000000 0.000000 0.611926 4
> 18 0.350D-04 0.847D-06 -458.34145475 345.543331 0.000000 0.000000 0.611642 0
> 19 0.214D-04 0.463D-06 -458.34145476 345.543205 0.000000 0.000000 0.611470 0
> 20 0.986D-05 0.129D-06 -458.34145476 345.543076 0.000000 0.000000 0.611213 4
> 21 0.104D-04 0.310D-07 -458.34145476 345.543076 0.000000 0.000000 0.611199 0
> 22 0.958D-06 0.138D-07 -458.34145476 345.543077 0.000000 0.000000 0.611191 0
> Final occupancy: 7 1 1 0
> !RHF STATE 1.1 ENERGY -458.34145476
> Nuclear energy 6.97149008
> One-electron energy -638.08448343
> Two-electron energy 172.77153860
> Virial quotient -0.99880403
> !RHF STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.61119088
>
>(included file = HeHCl_basis_aV5Zp_mod-33211_full_pt1/results/monomerA_run/HeHClA1.out)
Content-Description: HeHClA1_AV5Z_molpro2002.6.out
>
> Primary working directories: .
> Secondary working directories: .
>
> blaslib=default
> mxmblk= 32 mxmbln= 32 ncache= 8192 mindgm= 16 mindgv= 4 mindgc= 16 mindgl= 16 mindgr= 16 noblas=0 nroll=3 minvec=7
> default implementation of scratch files=df
>
> Including file /opt/molpro2002.6/lib/molpro-SunOS-i8-2002.6/molproi.rc
> > !$Revision: 2002.6 $
> >proc runscf
> >
> >proc rundft
> >
> >proc runmp2
> >
> >proc runmp3
> >
> >proc runmp4
> >
> >proc runmp4sdq
> >
> >proc runccsd
> >
> >proc runccsdt
> >
> >proc runbccd
> >
> >proc runbccdt
> >
> >proc runqcisd
> >
> >proc runqcisdt
> >
> >proc runuccsd
> >
> >proc runuccsdt
> >
> >proc runcas
> >
> >proc runmrpt
> >
> >proc runcaspt2
> >
> >proc runcaspt3
> >
> >proc runmrci
> >
> >proc runacpf
> >
> >proc runmr
> >
> >proc caspt2
> >
> >proc caspt3
> >
> >proc optscf
> >
> >proc optdft
> >
> >proc optmp2
> >
> >proc optcas
> >
> >proc freqscf
> >
> >proc freqdft
> >
> >proc freqmp2
> >
> >proc freqcas
> >
> >proc saveresults
> >
> >proc saveccsd
> >
> >proc savex
> >
> >proc printresults
> >
> ***,HeHCl Dunning basis E: FROZEN CORE
> memory,100,M
>
> GTHRESH, oneint=1.d-12, energy=1.d-10, step=1.d-5, twoint=1.d-12, prefac=1.d-13
> GTHRESH, coeff=1.0d-4, zero=1.0d-12
>
> rHCl=1.2904 ANG
>
> geomtyp=xyz
> geometry={
> 4 !no. of atoms
> !Geometry from geo.d follows.
> R= 3.9000 THETA= 180.0000
> He, 0.4776123E-15, 0.0000000E+00,-0.3900000E+01
> BE, 0.2388061E-15, 0.0000000E+00,-0.1950000E+01
> H, 0.0000000E+00, 0.0000000E+00,-0.1254252E+01
> Cl, 0.0000000E+00, 0.0000000E+00, 0.3614835E-01
> }
> !the geometry from geo.d will appear above the '}'
>
> BASIS
> !HeHCl Dunning basis E: aug-cc-pVQZ.molpro2002.3
> !
> ! Literature Citation
> !Elements References
> !-------- ----------
> !H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
> !He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
> !Li : Unofficial set from D. Feller.
> !B - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
> !Na - Mg: Unofficial set from D. Feller.
> !Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
> !
> ! POLARIZATION AND/OR DIFFUSE FUNCTIONS
> !Elements References
> !-------- ---------
> ! H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
> ! Diffuse s exponent - S. Mielke
> ! He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
> ! B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
> ! 6769 (1992).
> !Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
> !
> ! HYDROGEN (8s,4p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
> ! HYDROGEN (1s,1p,1d,1f,1g)
> !
> ! HELIUM (8s,4p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
> ! HELIUM (1s,1p,1d,1f,1g)
> !
> ! CHLORINE (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h]
> ! CHLORINE (1s,1p,1d,1f,1g,1h)
> !
> !BASIS SET DEFN.
> SPDFG,H,AV5Z;c;
> SPDFGH,Cl,AV5Z;c;
> SPDFG,He,AV5Z;c;
> !
> !Begin mid-bond function (here, located on BE)--from Cybulski, size is 38 rather than 14
> S,BE,0.9,0.3,0.1;
> P,BE,0.9,0.3,0.1;
> D,BE,0.6,0.2;
> F,BE,0.3;
> G,BE,0.3;
> !End mid-bond function
> !
> END
>
> INT
>
> !The DUMMY site info. comes in after this
> !Dummy sites for monomer A
> DUMMY, Be, He
> !The DUMMY site info. comes in before this
>
>
> RHF;
> MAXIT,90;
> IPOL,DIIS,G,3,1,0.8;
> !START,2100.2; !this causes read errors in readm subroutine; comment out
> !SAVE,2100.2 !note: it worked in previous versions of molpro but not in molpro2002.3
>
> MP2;
>
> MP4;
>
> CCSD(T)
> ---
>
> Variables initialized (303), CPU time= 0.01 sec
> Default parameters read. Elapsed time= 0.04 sec
> Checking input...
> Passed
>1
>
>
> *** PROGRAM SYSTEM MOLPRO ***
> Copyright, University of Birmingham, 1997
>
> Version 2002.6 linked 18 Jun 2003 10:33:58
>
>
> **********************************************************************************************************************************
> LABEL * HEHCL DUNNING BASIS E: FROZEN CORE
> SunOS-5.9/strauss.udel.edu(sun4u) 64 bit version DATE: 28-Jul-03 TIME: 12:07:41
> **********************************************************************************************************************************
>
> Installed patches: dft_orbital_hi enest_dummy fujitsu_conf modelopt molden_orbital_normalization mxm_fujitsu
> nec_parse patcher_printf readop_multipole_np
>
> Modules: doc
> **********************************************************************************************************************************
>
> THRESHOLDS:
>
> ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-12 PREFAC = 1.00D-13 LOCALI = 1.00D-09 EORDER = 1.00D-04
> ENERGY = 1.00D-10 GRADIENT= 1.00D-02 STEP = 1.00D-05 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-09
> COMPRESS= 1.00D-11 VARMIN = 1.00D-07
>
>
> THRESHOLDS:
>
> ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-12 PREFAC = 1.00D-13 LOCALI = 1.00D-09 EORDER = 1.00D-04
> ENERGY = 1.00D-10 GRADIENT= 1.00D-02 STEP = 1.00D-05 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-09
> COMPRESS= 1.00D-11 VARMIN = 1.00D-07
>
> SETTING RHCL = 1.29040000 ANG
> SETTING GEOMTYP = XYZ
>
> Variable memory set to 100000000 words, buffer space 230000 words
>
>
>
> Using spherical harmonics
>
> Library entry HE S AV5Z selected for orbital group 1
> Library entry HE P AV5Z selected for orbital group 1
> Library entry HE D AV5Z selected for orbital group 1
> Library entry HE F AV5Z selected for orbital group 1
> Library entry HE G AV5Z selected for orbital group 1
> Library entry H S AV5Z selected for orbital group 3
> Library entry H P AV5Z selected for orbital group 3
> Library entry H D AV5Z selected for orbital group 3
> Library entry H F AV5Z selected for orbital group 3
> Library entry H G AV5Z selected for orbital group 3
> Library entry CL S AV5Z selected for orbital group 4
> Library entry CL P AV5Z selected for orbital group 4
> Library entry CL D AV5Z selected for orbital group 4
> Library entry CL F AV5Z selected for orbital group 4
> Library entry CL G AV5Z selected for orbital group 4
> Library entry CL H AV5Z selected for orbital group 4
>
> Dummy atoms: BE HE
>
>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 HE 0.00 0.000000000 0.000000000 -7.369931355
> 2 BE 0.00 0.000000000 0.000000000 -3.684965678
> 3 H 1.00 0.000000000 0.000000000 -2.370192601
> 4 CL 17.00 0.000000000 0.000000000 0.068310476
>
> Bond lengths in Bohr (Angstrom)
>
> 1--2 3.684965678 2--3 1.314773077 2--4 3.753276154 3--4 2.438503077
> (1.950000000) (0.695748000) (1.986148350) (1.290400350)
>
> Bond angles
>
> 1--2--3 180.00000000 1--2--4 179.99999915 2--3--4 179.99999915 2--4--3 0.00000000
>
> 3--2--4 0.00000000
>
> NUCLEAR CHARGE: 18
> NUMBER OF PRIMITIVE AOS: 482
> NUMBER OF SYMMETRY AOS: 366
> NUMBER OF CONTRACTIONS: 329 ( 125A1 + 79B1 + 79B2 + 46A2 )
> NUMBER OF CORE ORBITALS: 5 ( 3A1 + 1B1 + 1B2 + 0A2 )
> NUMBER OF VALENCE ORBITALS: 5 ( 3A1 + 1B1 + 1B2 + 0A2 )
>
>
> NUCLEAR REPULSION ENERGY 6.97149008
>
> EXTRA SYMMETRY OF AOS IN SYMMETRY 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 3 2 1 3 2 1 1 1 1 1 1 1 2 1
> 2 1 2 1 3 2 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 3 2 1 3 2 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 3 2 1 3 2 1 3 2 2
> 3 1 2 3 1
> EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 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 2 1 2 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 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 3 1 2 3
> EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 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 2 1 2 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 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 3 1 2 3
> EXTRA SYMMETRY OF AOS IN SYMMETRY 4: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2
> 1 2 2 1 2 1
>
> Eigenvalues of metric
>
> 1 0.449E-05 0.791E-05 0.146E-04 0.174E-04 0.569E-04 0.732E-04 0.109E-03 0.165E-03
> 2 0.636E-05 0.292E-04 0.625E-03 0.842E-03 0.110E-02 0.192E-02 0.236E-02 0.591E-02
> 3 0.636E-05 0.292E-04 0.625E-03 0.842E-03 0.110E-02 0.192E-02 0.236E-02 0.591E-02
> 4 0.266E-02 0.379E-02 0.559E-02 0.137E-01 0.321E-01 0.515E-01 0.600E-01 0.917E-01
>
>
> Contracted 2-electron integrals neglected if value below 1.0D-14
> AO integral compression algorithm 1 Integral accuracy 1.0D-14
>
> 1649.672 MB (compressed) written to integral file ( 46.9%)
>
>
> NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 374543766. BUFFER LENGTH: 32768
> NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 31999465 RECORD LENGTH: 524288
>
> Memory used in sort: 32.56 MW
>
> SORT1 READ 439603070. AND WROTE 228880892. INTEGRALS IN 661 RECORDS. CPU TIME: 145.07 SEC, REAL TIME: 385.48 SEC
> SORT2 READ 228880892. AND WROTE 374543766. INTEGRALS IN 6293 RECORDS. CPU TIME: 106.87 SEC, REAL TIME: 262.90 SEC
>
> FILE SIZES: FILE 1: 1655.1 MBYTE, FILE 4: 2772.5 MBYTE, TOTAL: 4427.5 MBYTE
>
> OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 19 1474.94 600 500 700 960 900 950 970 1000 1100 1400
> BASINP VAR 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
>
> PROGRAMS * TOTAL INT
> CPU TIMES * 1525.28 1525.12
> REAL TIME * 3066.59 SEC
> DISK USED * 4.43 GB
> **********************************************************************************************************************************
>
>1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
>
>
> NUMBER OF ELECTRONS: 9+ 9-
> CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-11 (Energy)
> MAX. NUMBER OF ITERATIONS: 90
> INTERPOLATION TYPE: DIIS
> INTERPOLATION STEPS: 2 (START) 3 (STEP)
> LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
>
>
>
>
> Orbital guess generated from atomic densities. 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 -460.09544180 366.406181 0.000000 0.000000 -0.938047 0
> 2 0.000D+00 0.171D-02 -460.11008931 364.649068 0.000000 0.000000 -0.356806 1
> 3 0.338D-02 0.158D-02 -460.11182133 365.453967 0.000000 0.000000 -0.522018 0
> 4 0.136D-02 0.657D-03 -460.11209815 365.132796 0.000000 0.000000 -0.456244 0
> 5 0.770D-03 0.121D-03 -460.11214275 365.235012 0.000000 0.000000 -0.474812 2
> 6 0.266D-03 0.722D-04 -460.11215275 365.216341 0.000000 0.000000 -0.471855 0
> 7 0.847D-04 0.302D-04 -460.11215481 365.222694 0.000000 0.000000 -0.472523 0
> 8 0.278D-04 0.662D-05 -460.11215531 365.220739 0.000000 0.000000 -0.472214 3
> 9 0.139D-04 0.415D-05 -460.11215535 365.220636 0.000000 0.000000 -0.472083 0
> 10 0.391D-05 0.184D-05 -460.11215536 365.220665 0.000000 0.000000 -0.472105 0
> 11 0.136D-05 0.418D-06 -460.11215536 365.220641 0.000000 0.000000 -0.472079 4
> 12 0.118D-05 0.702D-07 -460.11215536 365.220628 0.000000 0.000000 -0.472080 0
> 13 0.918D-07 0.225D-07 -460.11215536 365.220633 0.000000 0.000000 -0.472078 0
>
> Final occupancy: 5 2 2 0
>
> !RHF STATE 1.1 ENERGY -460.11215536
> Nuclear energy 6.97149008
> One-electron energy -649.69396175
> Two-electron energy 182.61031631
> Virial quotient -1.00008723
> !RHF STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 -0.47207817
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 19 1474.94 600 500 700 960 900 950 970 1000 1100 1400
> BASINP VAR 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 3 0.94 700 1000 2100
> GEOM BASIS RHF
>
> PROGRAMS * TOTAL RHF-SCF INT
> CPU TIMES * 1950.80 425.51 1525.12
> REAL TIME * 4143.86 SEC
> DISK USED * 4.43 GB
> **********************************************************************************************************************************
>
>
>1PROGRAM * MP2 (Closed-shell) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992, U. Schumann, 2001
>
>
> Convergence thresholds: THRVAR = 1.00D-14 THRDEN = 1.00D-10
>
> Number of core orbitals: 5 ( 3 1 1 0 )
> Number of closed-shell orbitals: 4 ( 2 1 1 0 )
> Number of external orbitals: 320 ( 120 77 77 46 )
>
> Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
>
> Number of N-1 electron functions: 4
> Number of N-2 electron functions: 10
> Number of singly external CSFs: 394
> Number of doubly external CSFs: 210916
> Total number of CSFs: 211311
>
> Length of J-op integral file: 0.00 MB
> Length of K-op integral file: 1.88 MB
>
> Integral transformation finished. Total CPU: 64.14 sec, npass= 1 Memory used: 0.63 MW
>
> Memory needed for MP2: 0.15 MW
>
> Norm of t2 vector: 0.07728367 P-energy: -0.23271589
>
> Reference energy -460.112155364454
> Correlation energy -0.232715886415
> !MP2 ENERGY -460.344871250869
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 20 1478.88 600 500 700 960 900 950 970 1000 1100 1400
> BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
> 1410 1200 1210 1080 1600 129 1650 1300 1700 1380
> V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP
>
> 2 3 0.94 700 1000 2100
> GEOM BASIS RHF
>
> PROGRAMS * TOTAL MP2 RHF-SCF INT
> CPU TIMES * 2015.47 64.67 425.51 1525.12
> REAL TIME * 4294.44 SEC
> DISK USED * 4.43 GB
> **********************************************************************************************************************************
>
>
>1PROGRAM * MP4 (Closed-shell) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992, U. Schumann, 2001
>
>
> Convergence thresholds: THRVAR = 1.00D-14 THRDEN = 1.00D-10
>
> MP4(T) terms to be evaluated (factor= 0.000)
>
>
> Number of core orbitals: 5 ( 3 1 1 0 )
> Number of closed-shell orbitals: 4 ( 2 1 1 0 )
> Number of external orbitals: 320 ( 120 77 77 46 )
>
> Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
>
> Number of N-1 electron functions: 4
> Number of N-2 electron functions: 10
> Number of singly external CSFs: 394
> Number of doubly external CSFs: 210916
> Total number of CSFs: 211311
>
> Length of J-op integral file: 0.00 MB
> Length of K-op integral file: 1.88 MB
>
> Integral transformation finished. Total CPU: 136.54 sec, npass= 1 Memory used: 5.86 MW
>
> Reference energy: -460.11215536
>
> CORR.ENERGY TOTAL ENERGY ENERGY CHANGE
> MP2: -0.23271589 -460.34487125 -0.23271589
> MP3(D): -0.25039482 -460.36255018 -0.01767893
> MP4(DQ): -0.24859292 -460.36074828 0.00180190
> MP4(SDQ): -0.24913792 -460.36129328 -0.00054500
>
> Norm of t1 vector: 0.00039330 S-energy: -0.00054500 T1 diagnostic: 0.00495793
> Norm of t2 vector: 0.07728367 P-energy: -0.24859292
>
> Memory could be reduced to 53.9 Mword without degradation in triples
>
> CPU time for triples: 337.96 sec
>
>
> RESULTS
> =======
>
> Reference energy -460.112155364454
> Correlation energy -0.258890747499
> !MP4(SDTQ) ENERGY -460.371046111953 (Triples contribution -0.00975283)
>
> Program statistics:
>
> Available memory in ccsd: 99999868
> Min. memory needed in ccsd: 1011984
> Max. memory used in ccsd: 1166282
> Max. memory used in cckext: 2330669 ( 1 integral passes)
>
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 20 1612.70 600 500 700 960 900 950 970 1000 1100 1400
> BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
> 1410 1200 1210 1080 1600 129 1650 1300 1700 1380
> V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP
>
> 2 3 0.94 700 1000 2100
> GEOM BASIS RHF
>
> PROGRAMS * TOTAL MP4 MP2 RHF-SCF INT
> CPU TIMES * 2617.98 602.50 64.67 425.51 1525.12
> REAL TIME * 5503.59 SEC
> DISK USED * 4.43 GB
> **********************************************************************************************************************************
>
>
>1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
>
>
> Convergence thresholds: THRVAR = 1.00D-14 THRDEN = 1.00D-10
>
> CCSD(T) terms to be evaluated (factor= 1.000)
>
>
> Number of core orbitals: 5 ( 3 1 1 0 )
> Number of closed-shell orbitals: 4 ( 2 1 1 0 )
> Number of external orbitals: 320 ( 120 77 77 46 )
>
> Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
>
> Number of N-1 electron functions: 4
> Number of N-2 electron functions: 10
> Number of singly external CSFs: 394
> Number of doubly external CSFs: 210916
> Total number of CSFs: 211311
>
> Length of J-op integral file: 0.00 MB
> Length of K-op integral file: 1.88 MB
> Length of 3-ext integral record: 0.00 MB
>
> Coulomb and exchange operators available. No transformation done.
>
> Reference energy: -460.11215536
> MP2 correlation energy: -0.23271589
> MP2 total energy: -460.34487125
>
> ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME
> 1 1.08634635 -0.24273995 -460.35489532 -0.01002407 -0.00426450 0.31D-03 0.98D-03 0 0 95.94
> 2 1.09069411 -0.24704492 -460.35920028 -0.00430497 -0.00040070 0.21D-04 0.13D-03 0 0 194.94
> 3 1.09216094 -0.24819001 -460.36034538 -0.00114509 -0.00006135 0.61D-05 0.20D-04 1 1 292.43
> 4 1.09313734 -0.24885547 -460.36101083 -0.00066545 -0.00000191 0.35D-06 0.58D-06 2 2 389.96
> 5 1.09321412 -0.24887038 -460.36102575 -0.00001492 -0.00000022 0.62D-07 0.53D-07 3 3 487.15
> 6 1.09323283 -0.24886700 -460.36102237 0.00000338 -0.00000001 0.51D-08 0.24D-08 4 4 584.60
> 7 1.09323557 -0.24886801 -460.36102338 -0.00000101 0.00000000 0.57D-09 0.29D-09 5 5 689.21
> 8 1.09323626 -0.24886821 -460.36102357 -0.00000019 0.00000000 0.49D-10 0.31D-10 6 6 794.56
> 9 1.09323635 -0.24886817 -460.36102353 0.00000004 0.00000000 0.64D-11 0.49D-11 6 1 898.30
> 10 1.09323640 -0.24886815 -460.36102352 0.00000002 0.00000000 0.39D-12 0.30D-12 6 2 1003.13
> 11 1.09323640 -0.24886814 -460.36102351 0.00000001 0.00000000 0.67D-13 0.40D-13 6 3 1105.46
> 12 1.09323639 -0.24886814 -460.36102350 0.00000000 0.00000000 0.13D-13 0.69D-14 6 2 1207.64
> 13 1.09323639 -0.24886814 -460.36102350 0.00000000 0.00000000 0.75D-15 0.40D-15 6 4 1310.61
> 14 1.09323639 -0.24886814 -460.36102350 0.00000000 0.00000000 0.41D-16 0.36D-16 6 6 1413.20
> 15 1.09323639 -0.24886814 -460.36102350 0.00000000 0.00000000 0.23D-17 0.26D-17 6 5 1514.99
>
> Norm of t1 vector: 0.00069538 S-energy: 0.00000000 T1 diagnostic: 0.00659253
> Norm of t2 vector: 0.09254100 P-energy: -0.24886814
>
> Memory could be reduced to 55.3 Mword without degradation in triples
>
> CPU time for triples: 418.23 sec
>
>
> RESULTS
> =======
> !CCSD ENERGY -460.361023501728
> !CCSD[T] ENERGY -460.371460002766 (Triples contribution -0.01043650)
> !CCSD-T ENERGY -460.371367389146 (Triples contribution -0.01034389)
>
> Reference energy -460.112155364454
> Correlation energy -0.259228291888
> !CCSD(T) ENERGY -460.371383656342 (Triples contribution -0.01036015)
>
> Program statistics:
>
> Available memory in ccsd: 99999868
> Min. memory needed in ccsd: 1011984
> Max. memory used in ccsd: 1166282
> Max. memory used in cckext: 2331077 (15 integral passes)
>
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 20 1612.70 600 500 700 960 900 950 970 1000 1100 1400
> BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
> 1410 1200 1210 1080 1600 129 1650 1300 1700 1380
> V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP
>
> 2 3 0.94 700 1000 2100
> GEOM BASIS RHF
>
> PROGRAMS * TOTAL CCSD(T) MP4 MP2 RHF-SCF INT
> CPU TIMES * 4551.22 1933.24 602.50 64.67 425.51 1525.12
> REAL TIME * 9359.06 SEC
> DISK USED * 4.43 GB
> **********************************************************************************************************************************
>
> CCSD(T) MP4(SDTQ MP2 RHF-SCF
> -460.37138366 -460.37104611 -460.34487125 -460.11215536
> **********************************************************************************************************************************
> Variable memory released
Content-Description: HeHClA1_AV5Zp_molpro2002.6.out
>
> Primary working directories: .
> Secondary working directories: .
>
> blaslib=default
> mxmblk= 32 mxmbln= 32 ncache= 8192 mindgm= 16 mindgv= 4 mindgc= 16 mindgl= 16 mindgr= 16 noblas=0 nroll=3 minvec=7
> default implementation of scratch files=df
>
> Including file /opt/molpro2002.6/lib/molpro-SunOS-i8-2002.6/molproi.rc
> > !$Revision: 2002.6 $
> >proc runscf
> >
> >proc rundft
> >
> >proc runmp2
> >
> >proc runmp3
> >
> >proc runmp4
> >
> >proc runmp4sdq
> >
> >proc runccsd
> >
> >proc runccsdt
> >
> >proc runbccd
> >
> >proc runbccdt
> >
> >proc runqcisd
> >
> >proc runqcisdt
> >
> >proc runuccsd
> >
> >proc runuccsdt
> >
> >proc runcas
> >
> >proc runmrpt
> >
> >proc runcaspt2
> >
> >proc runcaspt3
> >
> >proc runmrci
> >
> >proc runacpf
> >
> >proc runmr
> >
> >proc caspt2
> >
> >proc caspt3
> >
> >proc optscf
> >
> >proc optdft
> >
> >proc optmp2
> >
> >proc optcas
> >
> >proc freqscf
> >
> >proc freqdft
> >
> >proc freqmp2
> >
> >proc freqcas
> >
> >proc saveresults
> >
> >proc saveccsd
> >
> >proc savex
> >
> >proc printresults
> >
> ***,HeHCl Dunning basis E: FROZEN CORE
> memory,100,M
>
> GTHRESH, oneint=1.d-12, energy=1.d-10, step=1.d-5, twoint=1.d-12, prefac=1.d-13
> GTHRESH, coeff=1.0d-4, zero=1.0d-12
>
> rHCl=1.2904 ANG
>
> geomtyp=xyz
> geometry={
> 4 !no. of atoms
> !Geometry from geo.d follows.
> R= 3.9000 THETA= 180.0000
> He, 0.4776123E-15, 0.0000000E+00,-0.3900000E+01
> BE, 0.2388061E-15, 0.0000000E+00,-0.1950000E+01
> H, 0.0000000E+00, 0.0000000E+00,-0.1254252E+01
> Cl, 0.0000000E+00, 0.0000000E+00, 0.3614835E-01
> }
> !the geometry from geo.d will appear above the '}'
>
> BASIS
> !HeHCl Dunning basis E: aug-cc-pV5Zp_mod.molpro2002.3
> !BASIS SET DEFN.
> !
> ! EMSL Basis Set Library
> ! Generated Wed Jun 11 09:47:05 PDT 2003
> !
> !
> ! Literature Citation
> !Elements References
> !-------- ----------
> !H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
> !He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
> !Li : Unofficial set from D. Feller.
> !B - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
> !Na - Mg: Unofficial set from D. Feller.
> !Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
> !Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
> !
> ! POLARIZATION AND/OR DIFFUSE FUNCTIONS
> !Elements References
> !-------- ---------
> ! H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
> ! Diffuse s exponent - S. Mielke
> ! He : D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
> ! B - F: R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
> ! 6769 (1992).
> !Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
> !
> ! HYDROGEN (8s,4p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
> ! HYDROGEN (1s,1p,1d,1f,1g)
> s,H ,0.402000000E+03,0.602400000E+02,0.137300000E+02,0.390500000E+01,0.128300000E+01,0.465500000E+00,0.181100000E+00,0.727900000E-01,0.207000000E-01
> c,1.4, 0.279000000E-03, 0.216500000E-02, 0.112010000E-01, 0.448780000E-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
> c,9.9, 0.100000000E+01
> p,H ,0.451600000E+01,0.171200000E+01,0.649000000E+00,0.246000000E+00,0.744000000E-01
> c,1.1, 0.100000000E+01
> c,2.2, 0.100000000E+01
> c,3.3, 0.100000000E+01
> c,4.4, 0.100000000E+01
> c,5.5, 0.100000000E+01
> d,H ,0.295000000E+01,0.120600000E+01,0.493000000E+00,0.156000000E+00
> c,1.1, 0.100000000E+01
> c,2.2, 0.100000000E+01
> c,3.3, 0.100000000E+01
> c,4.4, 0.100000000E+01
> f,H ,0.250600000E+01,0.875000000E+00,0.274000000E+00
> c,1.1, 0.100000000E+01
> c,2.2, 0.100000000E+01
> c,3.3, 0.100000000E+01
> g,H ,0.235800000E+01,0.543000000E+00
> c,1.1, 0.100000000E+01
> c,2.2, 0.100000000E+01
> !
> ! HELIUM (8s,4p,3d,2f,1g) -> [5s,4p,3d,2f,1g]
> ! HELIUM (1s,1p,1d,1f,1g)
> s,HE,0.114500000E+04,0.171700000E+03,0.390700000E+02,0.110400000E+02,0.356600000E+01,0.124000000E+01,0.447300000E+00,0.164000000E+00,0.466400000E-01
> c,1.4, 0.359000000E-03, 0.277100000E-02, 0.142510000E-01, 0.555660000E-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
> c,9.9, 0.100000000E+01
> p,HE,0.101530000E+02,0.362700000E+01,0.129600000E+01,0.463000000E+00,0.140000000E+00
> c,1.1, 0.100000000E+01
> c,2.2, 0.100000000E+01
> c,3.3, 0.100000000E+01
> c,4.4, 0.100000000E+01
> c,5.5, 0.100000000E+01
> d,HE,0.766600000E+01,0.264700000E+01,0.914000000E+00,0.289200000E+00
> c,1.1, 0.100000000E+01
> c,2.2, 0.100000000E+01
> c,3.3, 0.100000000E+01
> c,4.4, 0.100000000E+01
> f,HE,0.541100000E+01,0.170700000E+01,0.534500000E+00
> c,1.1, 0.100000000E+01
> c,2.2, 0.100000000E+01
> c,3.3, 0.100000000E+01
> g,HE,0.343000000E+01,0.789900000E+00
> c,1.1, 0.100000000E+01
> c,2.2, 0.100000000E+01
> !
> ! CHLORINE (20s,12p,4d,3f,2g,1h) -> [7s,6p,4d,3f,2g,1h]
> ! CHLORINE (1s,1p,1d,1f,1g,1h)
> s,CL,0.641000000E+07,0.959600000E+06,0.218300000E+06,0.618100000E+05,0.201400000E+05,0.726400000E+04,0.283200000E+04,0.117500000E+04,0.512600000E+03,0.233000000E+03,0.109500000E+03,0.528600000E+02,0.258400000E+02,0.121700000E+02,0.603000000E+01,0.301200000E+01,0.151100000E+01,0.660400000E+00,0.292600000E+00,0.125400000E+00,0.479000000E-01
> c,1.15, 0.181350000E-05, 0.141118000E-04, 0.742406000E-04, 0.314131000E-03, 0.114642000E-02, 0.373888000E-02, 0.110946000E-01, 0.301152000E-01, 0.739145000E-01, 0.158258000E+00, 0.274753000E+00, 0.334066000E+00, 0.217589000E+00, 0.457278000E-01,-0.134739000E-03
> c,1.15,-0.508303000E-06,-0.395633000E-05,-0.208095000E-04,-0.881175000E-04,-0.321742000E-03,-0.105277000E-02,-0.314183000E-02,-0.866363000E-02,-0.219353000E-01,-0.502584000E-01,-0.995414000E-01,-0.157647000E+00,-0.146024000E+00, 0.692230000E-01, 0.430412000E+00
> c,1.15, 0.153808000E-06, 0.119654000E-05, 0.629828000E-05, 0.266450000E-04, 0.974162000E-04, 0.318360000E-03, 0.952377000E-03, 0.262430000E-02, 0.668160000E-02, 0.153595000E-01, 0.309432000E-01, 0.500638000E-01, 0.489782000E-01,-0.260807000E-01,-0.178426000E+00
> c,16.16, 0.100000000E+01
> c,17.17, 0.100000000E+01
> c,18.18, 0.100000000E+01
> c,19.19, 0.100000000E+01
> c,20.20, 0.100000000E+01
> c,21.21, 0.100000000E+01
> p,CL,0.254800000E+04,0.603700000E+03,0.195600000E+03,0.741500000E+02,0.309400000E+02,0.136900000E+02,0.622900000E+01,0.287800000E+01,0.128200000E+01,0.564100000E+00,0.234800000E+00,0.931200000E-01,0.348000000E-01
> c,1.8, 0.235702000E-03, 0.205158000E-02, 0.111543000E-01, 0.439816000E-01, 0.129994000E+00, 0.272959000E+00, 0.383690000E+00, 0.291870000E+00
> c,1.8,-0.635410000E-04,-0.553259000E-03,-0.302795000E-02,-0.120650000E-01,-0.366348000E-01,-0.790764000E-01,-0.117422000E+00,-0.860943000E-01
> c,9.9, 0.100000000E+01
> c,10.10, 0.100000000E+01
> c,11.11, 0.100000000E+01
> c,12.12, 0.100000000E+01
> c,13.13, 0.100000000E+01
> d,CL,0.250000000E+00,0.618000000E+00,0.152900000E+01,0.378100000E+01,0.100300000E+00
> c,1.1, 0.100000000E+01
> c,2.2, 0.100000000E+01
> c,3.3, 0.100000000E+01
> c,4.4, 0.100000000E+01
> c,5.5, 0.100000000E+01
> f,CL,0.320000000E+00,0.656000000E+00,0.134500000E+01,0.164000000E+00
> c,1.1, 0.100000000E+01
> c,2.2, 0.100000000E+01
> c,3.3, 0.100000000E+01
> c,4.4, 0.100000000E+01
> g,CL,0.556000000E+00,0.130200000E+01,0.277000000E+00
> c,1.1, 0.100000000E+01
> c,2.2, 0.100000000E+01
> c,3.3, 0.100000000E+01
> h,CL,0.105300000E+01,0.607000000E+00
> c,1.1, 0.100000000E+01
> c,2.2, 0.100000000E+01
> !
> !Begin mid-bond function (here, located on BE)--from Cybulski, size is 38 rather than 14
> S,BE,0.9,0.3,0.1;
> P,BE,0.9,0.3,0.1;
> D,BE,0.6,0.2;
> F,BE,0.3;
> G,BE,0.3;
> !End mid-bond function
> !
> END
>
> INT
>
> !The DUMMY site info. comes in after this
> !Dummy sites for monomer A
> DUMMY, Be, He
> !The DUMMY site info. comes in before this
>
>
> RHF;
> MAXIT,90;
> IPOL,DIIS,G,3,1,0.8;
> !START,2100.2; !this causes read errors in readm subroutine; comment out
> !SAVE,2100.2 !note: it worked in previous versions of molpro but not in molpro2002.3
>
> MP2;
> CORE;
>
> MP4;
> CORE;
>
> CCSD(T);
> CORE
> ---
>
> Variables initialized (303), CPU time= 0.01 sec
> Default parameters read. Elapsed time= 0.13 sec
> Checking input...
> Passed
>1
>
>
> *** PROGRAM SYSTEM MOLPRO ***
> Copyright, University of Birmingham, 1997
>
> Version 2002.6 linked 18 Jun 2003 10:33:58
>
>
> **********************************************************************************************************************************
> LABEL * HEHCL DUNNING BASIS E: FROZEN CORE
> SunOS-5.9/strauss.udel.edu(sun4u) 64 bit version DATE: 25-Jun-03 TIME: 18:17:57
> **********************************************************************************************************************************
>
> Installed patches: dft_orbital_hi enest_dummy fujitsu_conf modelopt molden_orbital_normalization mxm_fujitsu
> nec_parse patcher_printf readop_multipole_np
>
> Modules: doc
> **********************************************************************************************************************************
>
> THRESHOLDS:
>
> ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-12 PREFAC = 1.00D-13 LOCALI = 1.00D-09 EORDER = 1.00D-04
> ENERGY = 1.00D-10 GRADIENT= 1.00D-02 STEP = 1.00D-05 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-09
> COMPRESS= 1.00D-11 VARMIN = 1.00D-07
>
>
> THRESHOLDS:
>
> ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-12 PREFAC = 1.00D-13 LOCALI = 1.00D-09 EORDER = 1.00D-04
> ENERGY = 1.00D-10 GRADIENT= 1.00D-02 STEP = 1.00D-05 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-09
> COMPRESS= 1.00D-11 VARMIN = 1.00D-07
>
> SETTING RHCL = 1.29040000 ANG
> SETTING GEOMTYP = XYZ
>
> Variable memory set to 100000000 words, buffer space 230000 words
>
>
>
> Using spherical harmonics
>
>
> Dummy atoms: BE HE
>
>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 HE 0.00 0.000000000 0.000000000 -7.369931355
> 2 BE 0.00 0.000000000 0.000000000 -3.684965678
> 3 H 1.00 0.000000000 0.000000000 -2.370192601
> 4 CL 17.00 0.000000000 0.000000000 0.068310476
>
> Bond lengths in Bohr (Angstrom)
>
> 1--2 3.684965678 2--3 1.314773077 2--4 3.753276154 3--4 2.438503077
> (1.950000000) (0.695748000) (1.986148350) (1.290400350)
>
> Bond angles
>
> 1--2--3 180.00000000 1--2--4 179.99999915 2--3--4 179.99999915 2--4--3 0.00000000
>
> 3--2--4 0.00000000
>
> NUCLEAR CHARGE: 18
> NUMBER OF PRIMITIVE AOS: 482
> NUMBER OF SYMMETRY AOS: 366
> NUMBER OF CONTRACTIONS: 330 ( 126A1 + 79B1 + 79B2 + 46A2 )
> NUMBER OF CORE ORBITALS: 5 ( 3A1 + 1B1 + 1B2 + 0A2 )
> NUMBER OF VALENCE ORBITALS: 5 ( 3A1 + 1B1 + 1B2 + 0A2 )
>
>
> NUCLEAR REPULSION ENERGY 6.97149008
>
> EXTRA SYMMETRY OF AOS IN SYMMETRY 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 3 2 1 3 2 1 1 1 1 1 1 1 2 1
> 2 1 2 1 3 2 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 3 2 1 3 2 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 3 2 1 3 2 1 3 2
> 2 3 1 2 3 1
> EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 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 2 1 2 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 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 3 1 2 3
> EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 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 2 1 2 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 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 3 1 2 3
> EXTRA SYMMETRY OF AOS IN SYMMETRY 4: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2
> 1 2 2 1 2 1
>
> Eigenvalues of metric
>
> 1 0.606E-05 0.142E-04 0.396E-04 0.501E-04 0.592E-04 0.714E-04 0.983E-04 0.146E-03
> 2 0.285E-04 0.602E-04 0.613E-03 0.842E-03 0.109E-02 0.189E-02 0.233E-02 0.591E-02
> 3 0.285E-04 0.602E-04 0.613E-03 0.842E-03 0.109E-02 0.189E-02 0.233E-02 0.591E-02
> 4 0.266E-02 0.379E-02 0.559E-02 0.137E-01 0.321E-01 0.515E-01 0.600E-01 0.917E-01
>
>
> Contracted 2-electron integrals neglected if value below 1.0D-14
> AO integral compression algorithm 1 Integral accuracy 1.0D-14
>
> 1609.040 MB (compressed) written to integral file ( 45.2%)
>
>
> NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 379202853. BUFFER LENGTH: 32768
> NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 31996000 RECORD LENGTH: 524288
>
> Memory used in sort: 32.55 MW
>
> SORT1 READ 444681955. AND WROTE 224157023. INTEGRALS IN 648 RECORDS. CPU TIME: 141.24 SEC, REAL TIME: 222.55 SEC
> SORT2 READ 224157023. AND WROTE 379202853. INTEGRALS IN 6138 RECORDS. CPU TIME: 108.48 SEC, REAL TIME: 165.41 SEC
>
> FILE SIZES: FILE 1: 1614.5 MBYTE, FILE 4: 2717.9 MBYTE, TOTAL: 4332.4 MBYTE
>
> OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 19 1442.29 600 500 700 960 900 950 970 1000 1100 1400
> BASINP VAR 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
>
> PROGRAMS * TOTAL INT
> CPU TIMES * 1425.86 1425.67
> REAL TIME * 1604.94 SEC
> DISK USED * 4.33 GB
> **********************************************************************************************************************************
>
>1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
>
>
> NUMBER OF ELECTRONS: 9+ 9-
> CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-11 (Energy)
> MAX. NUMBER OF ITERATIONS: 90
> INTERPOLATION TYPE: DIIS
> INTERPOLATION STEPS: 2 (START) 3 (STEP)
> LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
>
>
>
>
> Orbital guess generated from atomic densities. 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 -351.96140227 87.095914 0.000000 0.000000 12.269327 0
> 2 0.000D+00 0.153D+00 -431.59864801 523.518371 0.000000 0.000000 -2.377834 1
> 3 0.214D+02 0.324D+00 -447.50311085 246.951618 0.000000 0.000000 17.659959 0
> 4 0.600D+01 0.129D+00 -454.38051670 413.562725 0.000000 0.000000 -1.980153 0
> 5 0.558D+01 0.393D-01 -457.65918337 325.172250 0.000000 0.000000 9.348010 2
> 6 0.401D+00 0.188D-01 -457.83572526 367.511316 0.000000 0.000000 -0.664942 0
> 7 0.403D+00 0.160D-01 -457.91583760 327.834277 0.000000 0.000000 8.015618 0
> 8 0.127D+01 0.632D-02 -458.33251941 345.900269 0.000000 0.000000 0.574432 3
> 9 0.125D+01 0.185D-02 -458.34045019 345.204640 0.000000 0.000000 0.797380 0
> 10 0.326D-01 0.492D-03 -458.34125367 345.521584 0.000000 0.000000 0.693629 0
> 11 0.111D-01 0.867D-04 -458.34139788 345.545741 0.000000 0.000000 0.668630 4
> 12 0.479D-02 0.730D-04 -458.34143443 345.533152 0.000000 0.000000 0.650289 0
> 13 0.191D-02 0.405D-04 -458.34144665 345.542430 0.000000 0.000000 0.637226 0
> 14 0.739D-03 0.128D-04 -458.34145319 345.544443 0.000000 0.000000 0.623725 4
> 15 0.677D-03 0.113D-04 -458.34145408 345.544969 0.000000 0.000000 0.619569 0
> 16 0.143D-03 0.710D-05 -458.34145446 345.544039 0.000000 0.000000 0.616820 0
> 17 0.586D-04 0.237D-05 -458.34145475 345.543554 0.000000 0.000000 0.611926 4
> 18 0.350D-04 0.847D-06 -458.34145475 345.543331 0.000000 0.000000 0.611642 0
> 19 0.214D-04 0.463D-06 -458.34145476 345.543205 0.000000 0.000000 0.611470 0
> 20 0.986D-05 0.129D-06 -458.34145476 345.543076 0.000000 0.000000 0.611213 4
> 21 0.104D-04 0.310D-07 -458.34145476 345.543076 0.000000 0.000000 0.611199 0
> 22 0.958D-06 0.138D-07 -458.34145476 345.543077 0.000000 0.000000 0.611191 0
>
> Final occupancy: 7 1 1 0
>
> !RHF STATE 1.1 ENERGY -458.34145476
> Nuclear energy 6.97149008
> One-electron energy -638.08448343
> Two-electron energy 172.77153860
> Virial quotient -0.99880403
> !RHF STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.61119088
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 19 1442.29 600 500 700 960 900 950 970 1000 1100 1400
> BASINP VAR 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 3 0.94 700 1000 2100
> GEOM BASIS RHF
>
> PROGRAMS * TOTAL RHF-SCF INT
> CPU TIMES * 2132.49 706.63 1425.67
> REAL TIME * 2525.46 SEC
> DISK USED * 4.33 GB
> **********************************************************************************************************************************
>
>
>1PROGRAM * MP2 (Closed-shell) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992, U. Schumann, 2001
>
>
> Convergence thresholds: THRVAR = 1.00D-14 THRDEN = 1.00D-10
>
> Number of closed-shell orbitals: 9 ( 7 1 1 0 )
> Number of external orbitals: 321 ( 119 78 78 46 )
>
> Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
>
> Number of N-1 electron functions: 9
> Number of N-2 electron functions: 45
> Number of singly external CSFs: 989
> Number of doubly external CSFs: 1110268
> Total number of CSFs: 1111258
>
> Length of J-op integral file: 0.00 MB
> Length of K-op integral file: 1.90 MB
>
> Integral transformation finished. Total CPU: 80.54 sec, npass= 1 Memory used: 1.68 MW
>
> Memory needed for MP2: 0.15 MW
>
> Norm of t2 vector: 0.48506475 P-energy: -0.44010166
>
> Reference energy -458.341454757030
> Correlation energy -0.440101658355
> !MP2 ENERGY -458.781556415385
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 20 1458.76 600 500 700 960 900 950 970 1000 1100 1400
> BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
> 1410 1200 1210 1080 1600 129 1650 1300 1700 1380
> V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP
>
> 2 3 0.94 700 1000 2100
> GEOM BASIS RHF
>
> PROGRAMS * TOTAL MP2 RHF-SCF INT
> CPU TIMES * 2215.27 82.78 706.63 1425.67
> REAL TIME * 2624.80 SEC
> DISK USED * 4.33 GB
> **********************************************************************************************************************************
>
>
>1PROGRAM * MP4 (Closed-shell) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992, U. Schumann, 2001
>
>
> Convergence thresholds: THRVAR = 1.00D-14 THRDEN = 1.00D-10
>
> MP4(T) terms to be evaluated (factor= 0.000)
>
>
> Number of closed-shell orbitals: 9 ( 7 1 1 0 )
> Number of external orbitals: 321 ( 119 78 78 46 )
>
> Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
>
> Number of N-1 electron functions: 9
> Number of N-2 electron functions: 45
> Number of singly external CSFs: 989
> Number of doubly external CSFs: 1110268
> Total number of CSFs: 1111258
>
> Length of J-op integral file: 0.00 MB
> Length of K-op integral file: 1.90 MB
>
> Integral transformation finished. Total CPU: 200.42 sec, npass= 1 Memory used: 12.23 MW
>
> Reference energy: -458.34145476
>
> CORR.ENERGY TOTAL ENERGY ENERGY CHANGE
> MP2: -0.44010166 -458.78155642 -0.44010166
> MP3(D): -0.60227723 -458.94373199 -0.16217557
> MP4(DQ): -1.18242694 -459.52388170 -0.58014971
> MP4(SDQ): -1.18756241 -459.52901717 -0.00513547
>
> Norm of t1 vector: 0.01167940 S-energy: -0.00513547 T1 diagnostic: 0.01801188
> Norm of t2 vector: 0.48506475 P-energy: -1.18242694
>
> CPU time for triples: 3656.05 sec
>
>
> RESULTS
> =======
>
> Reference energy -458.341454757030
> Correlation energy -1.251864115302
> !MP4(SDTQ) ENERGY -459.593318872332 (Triples contribution -0.06430170)
>
> Program statistics:
>
> Available memory in ccsd: 99999738
> Min. memory needed in ccsd: 3168104
> Max. memory used in ccsd: 4146466
> Max. memory used in cckext: 4431424 ( 1 integral passes)
>
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 20 1766.17 600 500 700 960 900 950 970 1000 1100 1400
> BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
> 1410 1200 1210 1080 1600 129 1650 1300 1700 1380
> V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP
>
> 2 3 0.94 700 1000 2100
> GEOM BASIS RHF
>
> PROGRAMS * TOTAL MP4 MP2 RHF-SCF INT
> CPU TIMES * 6304.91 4089.65 82.78 706.63 1425.67
> REAL TIME * 7424.65 SEC
> DISK USED * 4.33 GB
> **********************************************************************************************************************************
>
>
>1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
>
>
> Convergence thresholds: THRVAR = 1.00D-14 THRDEN = 1.00D-10
>
> CCSD(T) terms to be evaluated (factor= 1.000)
>
>
> Number of closed-shell orbitals: 9 ( 7 1 1 0 )
> Number of external orbitals: 321 ( 119 78 78 46 )
>
> Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
>
> Number of N-1 electron functions: 9
> Number of N-2 electron functions: 45
> Number of singly external CSFs: 989
> Number of doubly external CSFs: 1110268
> Total number of CSFs: 1111258
>
> Length of J-op integral file: 0.00 MB
> Length of K-op integral file: 1.90 MB
> Length of 3-ext integral record: 0.00 MB
>
> Coulomb and exchange operators available. No transformation done.
>
> Reference energy: -458.34145476
> MP2 correlation energy: -0.44010166
> MP2 total energy: -458.78155642
>
> ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME
> 1 4.45712461 -0.46056630 -458.80202105 -0.02046464 -0.14514716 0.55D-02 0.21D+01 0 0 216.25
>
> UNREASONABLE NORM. CALCULATION STOPPED
>
> Norm of t1 vector: 0.00553718 S-energy: 0.00000000 T1 diagnostic: 0.01240203
> Norm of t2 vector: 3.45158744 P-energy: -0.46056630
> --- For full I/O caching in triples, increase memory by 668061 words to 100.9 Mword
>
> CPU time for triples: 4514.64 sec
>
>
> RESULTS
> =======
> !CCSD ENERGY -458.802021054743
> !CCSD[T] ENERGY -459.207130156995 (Triples contribution -0.40510910)
> !CCSD-T ENERGY -459.197142227793 (Triples contribution -0.39512117)
>
> Reference energy -458.341454757030
> Correlation energy -0.864956487976
> !CCSD(T) ENERGY -459.206411245006 (Triples contribution -0.40439019)
>
> Program statistics:
>
> Available memory in ccsd: 99999738
> Min. memory needed in ccsd: 3168104
> Max. memory used in ccsd: 4146466
> Max. memory used in cckext: 4431424 ( 1 integral passes)
>
>
> ERROR EXIT
> CURRENT STACK: MAIN
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 20 1766.17 600 500 700 960 900 950 970 1000 1100 1400
> BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
> 1410 1200 1210 1080 1600 129 1650 1300 1700 1380
> V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP
>
> 2 3 0.94 700 1000 2100
> GEOM BASIS RHF
>
> 5 5 14.86 4000 4001 4002 7005 3600
>
> 6 3 12.46 4000 4001 7006
>
> 7 3 19.99 4200 4201 4100
>
> 8 1 10.64 5400
>
> PROGRAMS * TOTAL CCSD(T) MP4 MP2 RHF-SCF INT
> CPU TIMES * 11035.82 4730.90 4089.65 82.78 706.63 1425.67
> REAL TIME * 12701.97 SEC
> DISK USED * 4.33 GB
> **********************************************************************************************************************************
--
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at theochem.uni-stuttgart.de
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