***,NH-He, jacobi coord, hf wf ! ! GEOMETRY, ZMAT, JACOBI COORD. ! geometry={ang,z; ! distance in angstrom, force planar geometry q1; n,q1,rn; h,q1,rh,n,180; he,q1,rhe,n,theta(i),h,0,0} rnh=1.0803 rhe=4.000 theta=[0.00,10.00,30.00] rn=rnh*1/16 rh=rnh*15/16 ! ! BASIS SET ! basis={ spd, n, avdz;c; ! cc-pVDZ sp, h, avdz;c; ! sp, he,avdz;c; ! } ! ! ANGULAR PES SCAN ! DO i=1,#theta hf; moldenDump='$i.mld' put, molden, $moldenDump ENDDO --- Variables initialized (306), CPU time= 0.02 sec Default parameters read. Elapsed time= 0.00 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2004 Version 2002.6 linked 2 Feb 2005 17:53:52 ********************************************************************************************************************************** LABEL * NH-HE, JACOBI COORD, HF WF OSF1-V5.1/ibiza7.caspur.it(alpha) 64 bit mpp version DATE: 2-May-05 TIME: 10:48:27 ********************************************************************************************************************************** Installed patches: acml altix_reshape amd64_ifc_i8_blas4a ampr blas_mkl_ia32 cardiff_doc cardiff_driver cidps_orthp ciexit cioccsym citation compress config_pathscale configure_xeon corlsi darwin_conf defbas_update dft_orbital_hi displace4 doc_module1 doc_module2 dplace enest_dummy erel_variables fujitsu-ssl2 fujitsu_conf ga_conflict2 hpux1131 ia64root_check lapack_init largefiles lsint merge_orbdom mkl60 mkl61 modelopt molden_orbital_normalization mpputil mxm_fujitsu mxmsu natorb nec_parse opteron2 opteron6 opteron_conf opteron_parse2 orbdom_format parse_i686_i4_compat parse_ia64 parse_x86_64_i4 patcher_printf pathf90 pbs_nodelist pname_intsize posinp project_dav prop_qm pseudo_libmol2 readop_multipole_nps rpm_key scfocc scfocc2 sse2 sun_forte8 sx_updates updui_trap_overflow wrapper_makefile ********************************************************************************************************************************** SETTING RNH = 1.08030000 SETTING RHE = 4.00000000 SETTING THETA(1:3) = 0.00000000 10.00000000 30.00000000 SETTING RN = 0.06751875 SETTING RH = 1.01278125 DO I = 1.00000000 DO I = 1.00000000 Variable memory set to 200000000 words, buffer space 230000 words Using spherical harmonics Library entry N S AVDZ selected for orbital group 1 Library entry N P AVDZ selected for orbital group 1 Library entry N D AVDZ selected for orbital group 1 Library entry H S AVDZ selected for orbital group 2 Library entry H P AVDZ selected for orbital group 2 Library entry HE S AVDZ selected for orbital group 3 Library entry HE P AVDZ selected for orbital group 3 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 Symmetry elements: Z Rotational constants: 9.7588929 0.0000000 9.7588929 GHz Point group Cs ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 N 7.00 0.000000000 -1.455883673 0.000000000 2 H 1.00 0.000000000 -3.497354658 0.000000000 3 HE 2.00 0.000000000 5.975428345 0.000000000 Bond lengths in Bohr (Angstrom) 1--2 2.041470985 (1.080300000) NUCLEAR CHARGE: 10 NUMBER OF PRIMITIVE AOS: 59 NUMBER OF SYMMETRY AOS: 57 NUMBER OF CONTRACTIONS: 41 ( 30A' + 11A" ) NUMBER OF CORE ORBITALS: 1 ( 1A' + 0A" ) NUMBER OF VALENCE ORBITALS: 6 ( 5A' + 1A" ) NUCLEAR REPULSION ENERGY 5.52395162 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 2 1 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 2 1 2 1 1 1 1 1 Eigenvalues of metric 1 0.297E-02 0.154E-01 0.399E-01 0.713E-01 0.941E-01 0.950E-01 0.128E+00 0.146E+00 2 0.941E-01 0.171E+00 0.459E+00 0.483E+00 0.533E+00 0.617E+00 0.770E+00 0.147E+01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 0.786 MB (compressed) written to integral file ( 35.5%) Node minimum: 0.786 MB, node maximum: 0.786 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 202626. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 202626 RECORD LENGTH: 524288 Memory used in sort: 0.76 MW SORT1 READ 274944. AND WROTE 94603. INTEGRALS IN 1 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.02 SEC SORT2 READ 94603. AND WROTE 202626. INTEGRALS IN 3 RECORDS. CPU TIME: 0.02 SEC, REAL TIME: 0.03 SEC Node minimum: 202626. Node maximum: 202626. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 3.49 600 500 700 960 900 950 970 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 * 0.20 0.13 REAL TIME * 0.37 SEC DISK USED * 8.15 MB ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 5+ 5- CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN) Orbital guess generated from atomic densities. Occupancy: 5 1 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -57.70614828 51.033073 0.000000 -0.723861 0.000000 0 2 0.000D+00 0.915D-02 -57.71841331 52.254028 0.000000 -0.668186 0.000000 1 3 0.184D-01 0.250D-02 -57.71917053 51.960598 0.000000 -0.636814 0.000000 2 4 0.512D-02 0.416D-03 -57.71921153 52.005141 0.000000 -0.642934 0.000000 3 5 0.715D-03 0.118D-03 -57.71921557 52.001958 0.000000 -0.642899 0.000000 4 6 0.296D-03 0.212D-04 -57.71921577 52.002242 0.000000 -0.643043 0.000000 5 7 0.648D-04 0.437D-05 -57.71921578 52.002255 0.000000 -0.642975 0.000000 6 8 0.132D-04 0.807D-06 -57.71921578 52.002265 0.000000 -0.642943 0.000000 6 9 0.256D-05 0.113D-06 -57.71921578 52.002266 0.000000 -0.642940 0.000000 0 Final occupancy: 4 1 !RHF STATE 1.1 ENERGY -57.71921578 Nuclear energy 5.52395162 One-electron energy -89.24430035 Two-electron energy 26.00113295 Virial quotient -1.00313460 !RHF STATE 1.1 DIPOLE MOMENTS: 0.00000000 -0.64293985 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 3.49 600 500 700 960 900 950 970 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 0.27 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL HF-SCF INT CPU TIMES * 0.27 0.07 0.13 REAL TIME * 0.43 SEC DISK USED * 8.32 MB ********************************************************************************************************************************** SETTING MOLDENDUMP = 1.mld Dump information in style MOLDEN to 1.mld Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Occupation numbers read from record 2100.2 Type=RHF/RHF (state 1.1) Orbital energies read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Redundancy group numbers read from rec 2100.2 Type=RHF/RHF (state 1.1) DUMP ORBITAL 1.1 AS ORBITAL 1 occ= 2.0000 eig= -15.6630 GROUP= 2 DUMP ORBITAL 2.1 AS ORBITAL 2 occ= 2.0000 eig= -1.0491 GROUP= 2 DUMP ORBITAL 3.1 AS ORBITAL 3 occ= 2.0000 eig= -0.9071 GROUP= 2 DUMP ORBITAL 4.1 AS ORBITAL 4 occ= 2.0000 eig= -0.5597 GROUP= 2 DUMP ORBITAL 1.2 AS ORBITAL 5 occ= 2.0000 eig= -0.4421 GROUP= 2 ********************************************************************************************************************************** DO I = 2.00000000 DO I = 2.00000000 Singularity found in geometry evaluation --- probable input error Current Z-matrix line number is 4 Z matrix Current Z-matrix ======== Records: 700.0 700.0 700.0 Maximum, total, and current numbers of geometry points 100 1 1 Orientation using atomic masses Molecule type: Linear User-specified symmetry elements: Z Symmetry elements: Z Rotational constants: 9.7588929 0.0000000 9.7588929 GHz Unique atoms/degeneracy 2/1 3/1 4/1 # Tag N1 Distance N2 Angle N3 Angle J Grp Chg Distance Angle Angle x y z 1 1 Q1 0 0.0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 2 N 1 RN 1 7.0 0.0675187 0.0000000 0.0000000 0.0000000 0.0000000 0.1275919 3 3 H 1 RH 2 180 2 1.0 1.0127812 180.0000000 0.0000000 0.0000000 0.0000000 -1.9138790 4 4 HE 1 RHE 2 THETA(I) 3 0 0 3 2.0 4.0000000 10.0000000 0.0000000 7.5589040 0.1745329 0.0000000 Variables on which Z-matrix depends: Name: RN RH RHE THETA Value: 0.0675188 A 1.0127812 A 4.0000000 A 0.0000000 D Vector from point 1 to point 2 0.000000 0.000000 0.127592 Vector from point 1 to point 2 (normalized) 0.000000 0.000000 1.000000 Vector from point 1 to point 3 0.000000 0.000000 -1.913879 Vector from point 1 to point 3 (normalized) 0.000000 0.000000 -1.000000 These vectors are parallel, and therefore we can't continue To avoid the problem, the points 1, 2, 3 must not be collinear The points in question are 1 Q1 2 N 3 H ? Error ? Badly written geometry specification ? The problem occurs in zmatrix.f:zmat_evaluate ERROR EXIT CURRENT STACK: MAIN ********************************************************************************************************************************** Singularity found in geometry evaluation --- probable input error Current Z-matrix line number is 4 Z matrix Current Z-matrix ======== Records: 700.0 700.0 700.0 Maximum, total, and current numbers of geometry points 100 1 1 Orientation using atomic masses Molecule type: Linear User-specified symmetry elements: Z Symmetry elements: Z Rotational constants: 9.7588929 0.0000000 9.7588929 GHz Unique atoms/degeneracy 2/1 3/1 4/1 # Tag N1 Distance N2 Angle N3 Angle J Grp Chg Distance Angle Angle x y z 1 1 Q1 0 0.0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2 2 N 1 RN 1 7.0 0.0675187 0.0000000 0.0000000 0.0000000 0.0000000 0.1275919 3 3 H 1 RH 2 180 2 1.0 1.0127812 180.0000000 0.0000000 0.0000000 0.0000000 -1.9138790 4 4 HE 1 RHE 2 THETA(I) 3 0 0 3 2.0 4.0000000 10.0000000 0.0000000 7.5589040 0.1745329 0.0000000 Variables on which Z-matrix depends: Name: RN RH RHE THETA Value: 0.0675188 A 1.0127812 A 4.0000000 A 0.0000000 D Vector from point 1 to point 2 0.000000 0.000000 0.127592 Vector from point 1 to point 2 (normalized) 0.000000 0.000000 1.000000 Vector from point 1 to point 3 0.000000 0.000000 -1.913879 Vector from point 1 to point 3 (normalized) 0.000000 0.000000 -1.000000 These vectors are parallel, and therefore we can't continue To avoid the problem, the points 1, 2, 3 must not be collinear The points in question are 1 Q1 2 N 3 H ? Error ? Badly written geometry specification ? The problem occurs in zmatrix.f:zmat_evaluate ERROR EXIT CURRENT STACK: MAIN RECURSIVE CALL OF ERROR HANDLER, FILE INFORMATION MAY BE LOST EMERGENCY STOP GA ERROR termxy GA ERROR 0:0:termxy:: 0 0: ARMCI aborting 0 (0). tmp = /afs/caspur.it/user/t/tacconi/pdir//afs/caspur.it/local/sw/MOLPRO/2002.6/HP/ev68/parlib/molpro-OSF1-i8-2002.6/molprop_2002_6_i8_tcgmsg.exe.p Creating: host=ibiza7.caspur.it, user=tacconi, file=/afs/caspur.it/local/sw/MOLPRO/2002.6/HP/ev68/parlib/molpro-OSF1-i8-2002.6/molprop_2002_6_i8_tcgmsg.exe, port=1629