 ***,NH-He, jacobi coord, hf wf
                                                                                 !
                                                                                 ! GEOMETRY, ZMAT, JACOBI COORD.
                                                                                 !
 geometry={ang,z;                                                                ! distance in angstrom, force planar geometry
 q1;
 q2,q1,1.00;
 n,q2,rn,q1,90.0;
 h,q2,rh,q1,90.0,n,180.0;
 he,q2,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= 0.02 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: 14:45:48  
 **********************************************************************************************************************************

 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

 Singularity found in geometry evaluation --- probable input error
 Current Z-matrix line number is                      5

 Z matrix     Current Z-matrix
 ========

 Records:   700.0   700.0
 Maximum, total, and current numbers of geometry points 100   0   0
 Orientation using atomic masses  
 User-specified symmetry elements: Z
 Rotational constants:       0.0000000      0.0000000      0.0000000 GHz
 Unique atoms/degeneracy:

   #     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   Q2      1 1.00    
      0  0.0    1.0000000    0.0000000    0.0000000              0.0000000    0.0000000    1.8897260
   3  3   N       2 RN         1 90.0    
      1  7.0    0.0675187   90.0000000    0.0000000              0.0000000    0.1275919    1.8897260
   4  4   H       2 RH         1 90.0       3 180.0        0
      2  1.0    1.0127812   90.0000000  180.0000000              0.0000000   -1.9138790    1.8897260
   5  5   HE      2 RHE        3 THETA(I)   4 0            0
      3  2.0    4.0000000    0.0000000    0.0000000              7.5589040    0.0000000    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    0.127592    0.000000
 Vector from point 1 to point 2 (normalized)         0.000000    1.000000    0.000000
 Vector from point 1 to point 3                      0.000000   -1.913879    0.000000
 Vector from point 1 to point 3 (normalized)         0.000000   -1.000000    0.000000
 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
                     2 Q2                              
                     3 N                               
                     4 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                      5

 Z matrix     Current Z-matrix
 ========

 Records:   700.0   700.0
 Maximum, total, and current numbers of geometry points 100   0   0
 Orientation using atomic masses  
 Rotational constants:       0.0000000      0.0000000      0.0000000 GHz
 Unique atoms/degeneracy:

   #     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   Q2      1 1.00    
      0  0.0    1.0000000    0.0000000    0.0000000              0.0000000    0.0000000    1.8897260
   3  3   N       2 RN         1 90.0    
      1  7.0    0.0675187   90.0000000    0.0000000              0.0000000    0.1275919    1.8897260
   4  4   H       2 RH         1 90.0       3 180.0        0
      2  1.0    1.0127812   90.0000000  180.0000000              0.0000000   -1.9138790    1.8897260
   5  5   HE      2 RHE        3 THETA(I)   4 0            0
      3  2.0    4.0000000    0.0000000    0.0000000              7.5589040    0.0000000    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    0.127592    0.000000
 Vector from point 1 to point 2 (normalized)         0.000000    1.000000    0.000000
 Vector from point 1 to point 3                      0.000000   -1.913879    0.000000
 Vector from point 1 to point 3 (normalized)         0.000000   -1.000000    0.000000
 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
                     2 Q2                              
                     3 N                               
                     4 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=2282
