Re: Compiling at Suse 9

Posted by Herbert Georg on January 20, 2004 at 19:26:07:

In Reply to: Re: Compiling at Suse 9 posted by Valera Veryazov on January 20, 2004 at 19:11:20:

: : CPUS=1; export CPUS; molcas verify 001 >/dev/null
: : gmake[1]: ** [.stamp] Erro 1

: This error means that test N 001 didn't pass, you should send us Test/Failed_Tests/* files.

Ok... this is test001.err:

--- Start Module: auto at Ter Jan 20 13:17:11 BRST 2004
Input File: /usr/local/lib/molcas/Test/input/test001.input ---

--- Start Module: seward at Ter Jan 20 13:17:11 BRST 2004
Input File: hcgeorg.temp_interpret2 ---
real 2.33
user 0.64
sys 0.02
--- Stop Module: seward at Ter Jan 20 13:17:14 BRST 2004 /rc= 16 ---
--- Stop Module: auto at Ter Jan 20 13:17:14 BRST 2004 /rc=16 ---

this is test001.log:

Start of job : test001
Current directory : /usr/local/lib/molcas/Test
Scratch directory : /usr/local/lib/molcas/Test/tmp/test001
Molcas home directory: /usr/local/lib/molcas
*********************************** L I N K I N F O R M A T I O N ***********************************
Making symbolic link returncode /usr/local/lib/molcas/Test/tmp/test001/test001.returncode

--- Start Module: auto at Ter Jan 20 13:17:11 BRST 2004
Input File: /usr/local/lib/molcas/Test/input/test001.input ---
*******************************************************************************
* *
* M O L C A S - 5 *
* *
* Automatic Molcas Run *
* *
* Version 3.0 April 2002 *
*******************************************************************************
*********************************** L I N K I N F O R M A T I O N ***********************************
Making symbolic link SEWARD.INPUT /usr/local/lib/molcas/Test/tmp/test001/test001.Seward.Input
Making symbolic link ORDINT /usr/local/lib/molcas/Test/tmp/test001/test001.OrdInt
Making symbolic link ORDINT1 /usr/local/lib/molcas/Test/tmp/test001/test001.OrdInt1
Making symbolic link ORDINT2 /usr/local/lib/molcas/Test/tmp/test001/test001.OrdInt2
Making symbolic link ORDINT3 /usr/local/lib/molcas/Test/tmp/test001/test001.OrdInt3
Making symbolic link ORDINT4 /usr/local/lib/molcas/Test/tmp/test001/test001.OrdInt4
Making symbolic link ORDINT5 /usr/local/lib/molcas/Test/tmp/test001/test001.OrdInt5
Making symbolic link ORDINT6 /usr/local/lib/molcas/Test/tmp/test001/test001.OrdInt6
Making symbolic link ORDINT7 /usr/local/lib/molcas/Test/tmp/test001/test001.OrdInt7
Making symbolic link ORDINT8 /usr/local/lib/molcas/Test/tmp/test001/test001.OrdInt8
Making symbolic link ORDINT9 /usr/local/lib/molcas/Test/tmp/test001/test001.OrdInt9
Making symbolic link ONEINT /usr/local/lib/molcas/Test/tmp/test001/test001.OneInt
Making symbolic link ONEREL /usr/local/lib/molcas/Test/tmp/test001/test001.OneRel
Making symbolic link COMREL /usr/local/lib/molcas/Test/tmp/test001/test001.ComRel
Making symbolic link BASINT /usr/local/lib/molcas/Test/tmp/test001/test001.BasInt
Making symbolic link COMFILE /usr/local/lib/molcas/Test/tmp/test001/test001.ComFile
Making symbolic link SYMINFO /usr/local/lib/molcas/Test/tmp/test001/test001.SymInfo
Making symbolic link BASLIB /usr/local/lib/molcas/basis_library
Making symbolic link QRPLIB /usr/local/lib/molcas/basis_library/QRPLIB
Making symbolic link ECP.TOUL /usr/local/lib/molcas/basis_library/ECP.TOUL
Making symbolic link EGP /usr/local/lib/molcas/basis_library/EGP
Making symbolic link RYSRW /usr/local/lib/molcas/data/RYSRW
Making symbolic link rysrw.ascii /usr/local/lib/molcas/data/rysrw.ascii
Making symbolic link ABDATA /usr/local/lib/molcas/data/ABDATA
Making symbolic link abdata.ascii /usr/local/lib/molcas/data/abdata.ascii
Making symbolic link TEMP01 /usr/local/lib/molcas/Test/tmp/test001/purge.temp01
Making symbolic link TEMP011 /usr/local/lib/molcas/Test/tmp/test001/purge.temp011
Making symbolic link TEMP012 /usr/local/lib/molcas/Test/tmp/test001/purge.temp012
Making symbolic link TEMP013 /usr/local/lib/molcas/Test/tmp/test001/purge.temp013
Making symbolic link TEMP014 /usr/local/lib/molcas/Test/tmp/test001/purge.temp014
Making symbolic link TEMP015 /usr/local/lib/molcas/Test/tmp/test001/purge.temp015
Making symbolic link TEMP016 /usr/local/lib/molcas/Test/tmp/test001/purge.temp016
Making symbolic link TEMP017 /usr/local/lib/molcas/Test/tmp/test001/purge.temp017
Making symbolic link TEMP018 /usr/local/lib/molcas/Test/tmp/test001/purge.temp018
Making symbolic link TEMP019 /usr/local/lib/molcas/Test/tmp/test001/purge.temp019
Making symbolic link AMFI_INP /usr/local/lib/molcas/Test/tmp/test001/purge.AMFI_INP
Making symbolic link AMFI_INT /usr/local/lib/molcas/Test/tmp/test001/purge.AMFI_INT
Making symbolic link .molcas_info /usr/local/lib/molcas/Test/tmp/test001/test001.molcas_info
Making symbolic link returncode /usr/local/lib/molcas/Test/tmp/test001/test001.returncode

--- Start Module: seward at Ter Jan 20 13:17:11 BRST 2004
Input File: hcgeorg.temp_interpret2 ---
grabit: MOLCASMEM is 64
**************************************************************************************************************************
* *
* MOLCAS version 5.4 patch level 055 *
* *
* *
* seward 4.2.0 *
* A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians *
* *
* Written by Roland Lindh *
* Roots and weights of high order polynomials by P.-AA. Malmqvist *
* Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh *
* ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh *
* Spectral resolvent operator integrals by L. Seijo and R. Lindh *
* External Electric Field integrals by R. Lindh *
* Angular Moment Product integrals by P-AA. Malmqvist *
* Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist *
* Atomic Mean-Field Integrals by B. Schimmelpfennig *
* *
* Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) *
* *
* (C) Copyright, all rights reserved. *
* Permission is hereby granted to use but not to *
* reproduce or distribute any part of this program. *
* The use is restricted to research purposes only. *
* *
* Code compiled :Ter Jan 20 13:00:23 BRST 2004 *
* *
**************************************************************************************************************************
Job run on: Tue Jan 20 2004 at 13:17:12

SEWARD has 8388608 double precision words available.

Basis Set 1 Label: H.STO-3G....
Basis set is read from library:BASLIB
Basis Set Reference(s):
W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem. Phys. 2657 (1969).
HYDROGEN (3S) -> [1S]

The ABDATA file does not exist in the correct format.
I will convert it for you if you are the molcas administrator !

ABDATA converted!

The RYSRW file does not exist in the correct format.
I will convert it for you if you are the molcas administrator !

Reading tables for roots and weights of Rys poly.
Highest order is: 9
Order of approximating polynomial: 6
Relative accuracy of computed values: 1.E-16 1.E-16 1.E-15 1.E-15 1.E-14
1.E-14 1.E-13 1.E-13 1.E-12

SEWARD will generate:
Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals
One-Electron Hamiltonian integrals
Two-Electron Repulsion integrals

****************************************************************************************
* *
* H2, STO-3g Basis set *
* step 001 *
* *
****************************************************************************************

--- Group Generators ---
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane

Integrals are discarded if absolute value <: 0.10E-13
Integral cutoff threshold is set to <: 0.10E-15

Character Table for D2h

E s(yz) s(xz) C2(z) s(xy) C2(y) C2(x) i
ag 1 1 1 1 1 1 1 1
b3u 1 -1 1 -1 1 -1 1 -1 x
b2u 1 1 -1 -1 1 1 -1 -1 y
b1g 1 -1 -1 1 1 -1 -1 1 xy, Rz
b1u 1 1 1 1 -1 -1 -1 -1 z
b2g 1 -1 1 -1 -1 1 -1 1 xz, Ry
b3g 1 1 -1 -1 -1 -1 1 1 yz, Rx
au 1 -1 -1 1 -1 1 1 -1 I

Basis set label:H.STO-3G....

Valence basis set:
==================
Associated Effective Charge 1.000000 au
Associated Actual Charge 1.000000 au
Shell nPrim nBasis Cartesian Spherical Contaminant
s 3 1 X

Label Cartesian Coordinates / Bohr

H1 0.6614040960 0.0000000000 0.0000000000

************************************************
**** Cartesian Coordinates / Bohr, Angstrom ****
************************************************

Center Label x y z x y z
1 H1 0.661404 0.000000 0.000000 0.350000 0.000000 0.000000
2 H1 -0.661404 0.000000 0.000000 -0.350000 0.000000 0.000000

***************************************
**** InterNuclear Distances / Bohr ****
***************************************

1 H1 2 H1
1 H1 0.000000
2 H1 1.322808 0.000000

*******************************************
**** InterNuclear Distances / Angstrom ****
*******************************************

1 H1 2 H1
1 H1 0.000000
2 H1 0.700000 0.000000

Total mass (a) : 2.01542

Center of mass
X Y Z
0.00000 0.00000 0.00000

Reference system based on center of mass
Coordinates and Masses of Atoms, in au and a
X Y Z Mass
0.66140 0.00000 0.00000 1.00771
-0.66140 0.00000 0.00000 1.00771

The Moment of Inertia Tensor / au
X Y Z
X 0.0000E+00
Y 0.0000E+00 0.1607E+04
Z 0.0000E+00 0.0000E+00 0.1607E+04

The Principal Axis and Moment of Inertia (au)
Eigenvalues :0.1607E+04 0.1607E+04 0.0000E+00
X' Y' Z'
Eigenvectors:
X 0.0000E+00 0.0000E+00 0.1000E+01
Y 0.1000E+01 0.0000E+00 0.0000E+00
Z 0.0000E+00 0.1000E+01 0.0000E+00

The Rotational Constants
(cm-1) (GHz)
68.280 2046.990
68.280 2046.990

*******************************************
* *
* R I G I D - R O T O R A N A L Y S I S *
* *
*******************************************

j(Max): 5

Rotor Type: Linear Rotor
Asymmetry parameter: -1.000
Prolate = -1
Oblate = 1

Rotational energies / cm-1

E(J= 0) = 0.000

E(J= 1) = 136.560

E(J= 2) = 409.681

E(J= 3) = 819.363

E(J= 4) = 1365.605

E(J= 5) = 2048.407

*****************************************************
******** Primitive Basis Functions (Valence) ********
*****************************************************

Basis set:H.STO-3G....

Type
s
No. Exponent Contraction Coefficients
1 0.342525091E+01 0.154329
2 0.623913730E+00 0.535328
3 0.168855400E+00 0.444635

Number of primitives 6
Number of basis functions 2

**************************************************
******** Symmetry adapted Basis Functions ********
**************************************************

Irreducible representation : ag
Basis function(s) of irrep:

Basis Label Type Center Phase
1 H1 1s 1 1 2 1

Irreducible representation : b3u
Basis function(s) of irrep: x

Basis Label Type Center Phase
2 H1 1s 1 1 2 -1

Nuclear Potential Energy 0.75596750 au

Total Nuclear Potential Energy 0.75596750 au

SEWARD will use a sorting area of 24576 Words(Real*8) in the first phase (= 4 bins).
SEWARD will use a sorting area of 1 Words(Real*8) in the second phase.

*** (S)-level message SAVEBIN004 ***
An inconsistency has been deteced
lVBin # lVRec

History of remarks
------------------

Calling history
---------------

last entry: SORT1B
SORT1B called by SEWARD
root: SEWARD

--- Stop Module: seward at Ter Jan 20 13:17:14 BRST 2004 /rc= 16 ---
Non-zero return code - check program input/output
--- Stop Module: auto at Ter Jan 20 13:17:14 BRST 2004 /rc=16 ---

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if B is 1s22s22p1, what is Li?

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Comments:
: : : CPUS=1; export CPUS; molcas verify 001 >/dev/null : : : gmake[1]: ** [.stamp] Erro 1 : : This error means that test N 001 didn't pass, you should send us Test/Failed_Tests/* files. : Ok... this is test001.err: : : --- Start Module: auto at Ter Jan 20 13:17:11 BRST 2004 : Input File: /usr/local/lib/molcas/Test/input/test001.input --- : --- Start Module: seward at Ter Jan 20 13:17:11 BRST 2004 : Input File: hcgeorg.temp_interpret2 --- : real 2.33 : user 0.64 : sys 0.02 : --- Stop Module: seward at Ter Jan 20 13:17:14 BRST 2004 /rc= 16 --- : --- Stop Module: auto at Ter Jan 20 13:17:14 BRST 2004 /rc=16 --- : : this is test001.log: : : Start of job : test001 : Current directory : /usr/local/lib/molcas/Test : Scratch directory : /usr/local/lib/molcas/Test/tmp/test001 : Molcas home directory: /usr/local/lib/molcas : *********************************** L I N K I N F O R M A T I O N *********************************** : Making symbolic link returncode /usr/local/lib/molcas/Test/tmp/test001/test001.returncode : --- Start Module: auto at Ter Jan 20 13:17:11 BRST 2004 : Input File: /usr/local/lib/molcas/Test/input/test001.input --- : ******************************************************************************* : * * : * M O L C A S - 5 * : * * : * Automatic Molcas Run * : * * : * Version 3.0 April 2002 * : ******************************************************************************* : *********************************** L I N K I N F O R M A T I O N *********************************** : Making symbolic link SEWARD.INPUT /usr/local/lib/molcas/Test/tmp/test001/test001.Seward.Input : Making symbolic link ORDINT /usr/local/lib/molcas/Test/tmp/test001/test001.OrdInt : Making symbolic link ORDINT1 /usr/local/lib/molcas/Test/tmp/test001/test001.OrdInt1 : Making symbolic link ORDINT2 /usr/local/lib/molcas/Test/tmp/test001/test001.OrdInt2 : Making symbolic link ORDINT3 /usr/local/lib/molcas/Test/tmp/test001/test001.OrdInt3 : Making symbolic link ORDINT4 /usr/local/lib/molcas/Test/tmp/test001/test001.OrdInt4 : Making symbolic link ORDINT5 /usr/local/lib/molcas/Test/tmp/test001/test001.OrdInt5 : Making symbolic link ORDINT6 /usr/local/lib/molcas/Test/tmp/test001/test001.OrdInt6 : Making symbolic link ORDINT7 /usr/local/lib/molcas/Test/tmp/test001/test001.OrdInt7 : Making symbolic link ORDINT8 /usr/local/lib/molcas/Test/tmp/test001/test001.OrdInt8 : Making symbolic link ORDINT9 /usr/local/lib/molcas/Test/tmp/test001/test001.OrdInt9 : Making symbolic link ONEINT /usr/local/lib/molcas/Test/tmp/test001/test001.OneInt : Making symbolic link ONEREL /usr/local/lib/molcas/Test/tmp/test001/test001.OneRel : Making symbolic link COMREL /usr/local/lib/molcas/Test/tmp/test001/test001.ComRel : Making symbolic link BASINT /usr/local/lib/molcas/Test/tmp/test001/test001.BasInt : Making symbolic link COMFILE /usr/local/lib/molcas/Test/tmp/test001/test001.ComFile : Making symbolic link SYMINFO /usr/local/lib/molcas/Test/tmp/test001/test001.SymInfo : Making symbolic link BASLIB /usr/local/lib/molcas/basis_library : Making symbolic link QRPLIB /usr/local/lib/molcas/basis_library/QRPLIB : Making symbolic link ECP.TOUL /usr/local/lib/molcas/basis_library/ECP.TOUL : Making symbolic link EGP /usr/local/lib/molcas/basis_library/EGP : Making symbolic link RYSRW /usr/local/lib/molcas/data/RYSRW : Making symbolic link rysrw.ascii /usr/local/lib/molcas/data/rysrw.ascii : Making symbolic link ABDATA /usr/local/lib/molcas/data/ABDATA : Making symbolic link abdata.ascii /usr/local/lib/molcas/data/abdata.ascii : Making symbolic link TEMP01 /usr/local/lib/molcas/Test/tmp/test001/purge.temp01 : Making symbolic link TEMP011 /usr/local/lib/molcas/Test/tmp/test001/purge.temp011 : Making symbolic link TEMP012 /usr/local/lib/molcas/Test/tmp/test001/purge.temp012 : Making symbolic link TEMP013 /usr/local/lib/molcas/Test/tmp/test001/purge.temp013 : Making symbolic link TEMP014 /usr/local/lib/molcas/Test/tmp/test001/purge.temp014 : Making symbolic link TEMP015 /usr/local/lib/molcas/Test/tmp/test001/purge.temp015 : Making symbolic link TEMP016 /usr/local/lib/molcas/Test/tmp/test001/purge.temp016 : Making symbolic link TEMP017 /usr/local/lib/molcas/Test/tmp/test001/purge.temp017 : Making symbolic link TEMP018 /usr/local/lib/molcas/Test/tmp/test001/purge.temp018 : Making symbolic link TEMP019 /usr/local/lib/molcas/Test/tmp/test001/purge.temp019 : Making symbolic link AMFI_INP /usr/local/lib/molcas/Test/tmp/test001/purge.AMFI_INP : Making symbolic link AMFI_INT /usr/local/lib/molcas/Test/tmp/test001/purge.AMFI_INT : Making symbolic link .molcas_info /usr/local/lib/molcas/Test/tmp/test001/test001.molcas_info : Making symbolic link returncode /usr/local/lib/molcas/Test/tmp/test001/test001.returncode : --- Start Module: seward at Ter Jan 20 13:17:11 BRST 2004 : Input File: hcgeorg.temp_interpret2 --- : grabit: MOLCASMEM is 64 : ************************************************************************************************************************** : * * : * MOLCAS version 5.4 patch level 055 * : * * : * * : * seward 4.2.0 * : * A Vectorized Integral Program for Cartesian and Spherical Harmonic Gaussians * : * * : * Written by Roland Lindh * : * Roots and weights of high order polynomials by P.-AA. Malmqvist * : * Pauli one-electron repulsion integrals by G. Karlstoem and R. Lindh * : * ECP integrals (Huzinaga-type) by P. Boussard and R. Lindh * : * Spectral resolvent operator integrals by L. Seijo and R. Lindh * : * External Electric Field integrals by R. Lindh * : * Angular Moment Product integrals by P-AA. Malmqvist * : * Integral sorting and packing by M.P. Fuelscher, P.O. Widmark and P.-AA. Malmqvist * : * Atomic Mean-Field Integrals by B. Schimmelpfennig * : * * : * Dept. of Theoretical Chemistry, Chemical Centre, Lund (Sweden) * : * * : * (C) Copyright, all rights reserved. * : * Permission is hereby granted to use but not to * : * reproduce or distribute any part of this program. * : * The use is restricted to research purposes only. * : * * : * Code compiled :Ter Jan 20 13:00:23 BRST 2004 * : * * : ************************************************************************************************************************** : Job run on: Tue Jan 20 2004 at 13:17:12 : SEWARD has 8388608 double precision words available. : Basis Set 1 Label: H.STO-3G.... : Basis set is read from library:BASLIB : Basis Set Reference(s): : W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem. Phys. 2657 (1969). : HYDROGEN (3S) -> [1S] : : The ABDATA file does not exist in the correct format. : I will convert it for you if you are the molcas administrator ! : ABDATA converted! : The RYSRW file does not exist in the correct format. : I will convert it for you if you are the molcas administrator ! : : Reading tables for roots and weights of Rys poly. : Highest order is: 9 : Order of approximating polynomial: 6 : Relative accuracy of computed values: 1.E-16 1.E-16 1.E-15 1.E-15 1.E-14 : 1.E-14 1.E-13 1.E-13 1.E-12 : SEWARD will generate: : Multipole Moment integrals up to order 2 : Kinetic Energy integrals : Nuclear Attraction integrals : One-Electron Hamiltonian integrals : Two-Electron Repulsion integrals : **************************************************************************************** : * * : * H2, STO-3g Basis set * : * step 001 * : * * : **************************************************************************************** : --- Group Generators --- : Reflection in the yz-plane : Reflection in the xz-plane : Reflection in the xy-plane : Integrals are discarded if absolute value <: 0.10E-13 : Integral cutoff threshold is set to <: 0.10E-15 : : Character Table for D2h : E s(yz) s(xz) C2(z) s(xy) C2(y) C2(x) i : ag 1 1 1 1 1 1 1 1 : b3u 1 -1 1 -1 1 -1 1 -1 x : b2u 1 1 -1 -1 1 1 -1 -1 y : b1g 1 -1 -1 1 1 -1 -1 1 xy, Rz : b1u 1 1 1 1 -1 -1 -1 -1 z : b2g 1 -1 1 -1 -1 1 -1 1 xz, Ry : b3g 1 1 -1 -1 -1 -1 1 1 yz, Rx : au 1 -1 -1 1 -1 1 1 -1 I : : Basis set label:H.STO-3G.... : Valence basis set: : ================== : Associated Effective Charge 1.000000 au : Associated Actual Charge 1.000000 au : Shell nPrim nBasis Cartesian Spherical Contaminant : s 3 1 X : Label Cartesian Coordinates / Bohr : H1 0.6614040960 0.0000000000 0.0000000000 : ************************************************ : **** Cartesian Coordinates / Bohr, Angstrom **** : ************************************************ : Center Label x y z x y z : 1 H1 0.661404 0.000000 0.000000 0.350000 0.000000 0.000000 : 2 H1 -0.661404 0.000000 0.000000 -0.350000 0.000000 0.000000 : *************************************** : **** InterNuclear Distances / Bohr **** : *************************************** : : 1 H1 2 H1 : 1 H1 0.000000 : 2 H1 1.322808 0.000000 : ******************************************* : **** InterNuclear Distances / Angstrom **** : ******************************************* : : 1 H1 2 H1 : 1 H1 0.000000 : 2 H1 0.700000 0.000000 : Total mass (a) : 2.01542 : Center of mass : X Y Z : 0.00000 0.00000 0.00000 : Reference system based on center of mass : Coordinates and Masses of Atoms, in au and a : X Y Z Mass : 0.66140 0.00000 0.00000 1.00771 : -0.66140 0.00000 0.00000 1.00771 : The Moment of Inertia Tensor / au : X Y Z : X 0.0000E+00 : Y 0.0000E+00 0.1607E+04 : Z 0.0000E+00 0.0000E+00 0.1607E+04 : The Principal Axis and Moment of Inertia (au) : Eigenvalues :0.1607E+04 0.1607E+04 0.0000E+00 : X' Y' Z' : Eigenvectors: : X 0.0000E+00 0.0000E+00 0.1000E+01 : Y 0.1000E+01 0.0000E+00 0.0000E+00 : Z 0.0000E+00 0.1000E+01 0.0000E+00 : The Rotational Constants : (cm-1) (GHz) : 68.280 2046.990 : 68.280 2046.990 : : ******************************************* : * * : * R I G I D - R O T O R A N A L Y S I S * : * * : ******************************************* : j(Max): 5 : Rotor Type: Linear Rotor : Asymmetry parameter: -1.000 : Prolate = -1 : Oblate = 1 : : Rotational energies / cm-1 : E(J= 0) = 0.000 : E(J= 1) = 136.560 : E(J= 2) = 409.681 : E(J= 3) = 819.363 : E(J= 4) = 1365.605 : E(J= 5) = 2048.407 : : ***************************************************** : ******** Primitive Basis Functions (Valence) ******** : ***************************************************** : : Basis set:H.STO-3G.... : Type : s : No. Exponent Contraction Coefficients : 1 0.342525091E+01 0.154329 : 2 0.623913730E+00 0.535328 : 3 0.168855400E+00 0.444635 : Number of primitives 6 : Number of basis functions 2 : : ************************************************** : ******** Symmetry adapted Basis Functions ******** : ************************************************** : : Irreducible representation : ag : Basis function(s) of irrep: : Basis Label Type Center Phase : 1 H1 1s 1 1 2 1 : Irreducible representation : b3u : Basis function(s) of irrep: x : Basis Label Type Center Phase : 2 H1 1s 1 1 2 -1 : : Nuclear Potential Energy 0.75596750 au : : Total Nuclear Potential Energy 0.75596750 au : SEWARD will use a sorting area of 24576 Words(Real*8) in the first phase (= 4 bins). : SEWARD will use a sorting area of 1 Words(Real*8) in the second phase. : : *** (S)-level message SAVEBIN004 *** : An inconsistency has been deteced : lVBin # lVRec : : History of remarks : ------------------ : : Calling history : --------------- : last entry: SORT1B : SORT1B called by SEWARD : root: SEWARD : --- Stop Module: seward at Ter Jan 20 13:17:14 BRST 2004 /rc= 16 --- : Non-zero return code - check program input/output : --- Stop Module: auto at Ter Jan 20 13:17:14 BRST 2004 /rc=16 ---

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