
 MPP nodes  nproc
 ac1          8
 ga_uses_ma=false, calling ma_init with nominal heap. Any -G option will be ignored.

 Primary working directories:    /jobfs/m03/62655.ac-pbs
 Secondary working directories:  /jobfs/m03/62655.ac-pbs
 Working directories for file 2: /short/m03/Melanins/Synthetics/mme
 
 blaslib=default         

 MPP tuning parameters: Latency=  1000 Microseconds,   Broadcast speed=   20 MB/sec
 default implementation of scratch files=sf  

 Including file /opt/molpro/molpro2002.6/lib/molproi.rc
                                                                              ! S1 frequencies of GFP anion on S1 with CAS(2/2)-PT2
                                                                                 ! geometry determined with ignoreshift
 memory,200,m
 gexpec
 gprint,basis,civector,orbitals,angles=-1,distance=-1
 file,1,mme1-cis10-dzp.int
 file,2,mme1-cis10-dzp.wfn
 punch,mme1-cis10-dzp.pun
  
 geometry={nosym,noorient,angstrom
  n
  c   1 cn2
  c   2 cc3        1 ccn3
  c   3 cc4        2 ccc4         1 dih4
  c   4 cc5        3 ccc5         2 dih5
  c   3 cc6        2 ccc6         1 dih6
  c   6 cc7        3 ccc7         2 dih7
  c   7 cc8        6 ccc8         3 dih8
  c   8 cc9        7 ccc9         6 dih9
  o   7 oc10       8 occ10        9 dih10
  o   8 oc11       7 occ11        6 dih11
  c  11 co12       8 coc12        7 dih12
  c   1 cn13       2 cnc13        9 dih13
  h  10 ho14       7 hoc14        8 dih14
  h  12 hc15      11 hco15        8 dih15
  h  12 hc16      11 hco16        8 dih16
  h  12 hc17      11 hco17        8 dih17
  h  13 hc18       1 hcn18        2 dih18
  h  13 hc19       1 hcn19        2 dih19
  h  13 hc20       1 hcn20        2 dih20
  h   5 hc21       4 hcc21        3 dih21
  h   4 hc22       3 hcc22        2 dih22
  h   6 hc23       7 hcc23        8 dih23
  h   9 hc24       8 hcc24        7 dih24
 }
  
 cn2     =    1.382185
 cc3     =    1.426371
 ccn3    =    107.921
 cc4     =    1.434186
 ccc4    =    106.879
 dih4    =     -0.007
 cc5     =    1.389924
 ccc5    =    106.749
 dih5    =      0.001
 cc6     =    1.417961
 ccc6    =    119.108
 dih6    =    179.993
 cc7     =    1.389942
 ccc7    =    118.589
 dih7    =      0.003
 cc8     =    1.431129
 ccc8    =    121.225
 dih8    =      0.000
 cc9     =    1.396470
 ccc9    =    121.734
 dih9    =     -0.001
 oc10    =    1.377671
 occ10   =    119.023
 dih10   =    180.000
 oc11    =    1.384891
 occ11   =    112.645
 dih11   =    179.997
 co12    =    1.427872
 coc12   =    116.555
 dih12   =    179.976
 cn13    =    1.450236
 cnc13   =    124.956
 dih13   =     -0.052
 ho14    =    0.977094
 hoc14   =    106.709
 dih14   =      0.001
 hc15    =    1.094218
 hco15   =    105.560
 dih15   =   -179.987
 hc16    =    1.099567
 hco16   =    110.843
 dih16   =     61.228
 hc17    =    1.099568
 hco17   =    110.842
 dih17   =    -61.200
 hc18    =    1.095072
 hcn18   =    108.761
 dih18   =    179.894
 hc19    =    1.099266
 hcn19   =    110.643
 dih19   =     60.459
 hc20    =    1.099286
 hcn20   =    110.656
 dih20   =    -60.654
 hc21    =    1.086709
 hcc21   =    130.155
 dih21   =    179.998
 hc22    =    1.085840
 hcc22   =    127.538
 dih22   =    179.993
 hc23    =    1.090654
 hcc23   =    119.124
 dih23   =   -179.999
 hc24    =    1.088897
 hcc24   =    121.981
 dih24   =    179.994
  
 basis
 default=dzp
 c=dzp
 n=dzp
 o=dzp
 h=dzp
 end
  
 {hf
 wf,94,1,0
 print,10
 save,2101.2}
 {cis,-10,trans=1}
  
 put,molden,mme1-cis10-dzp.molden
  
 pop;density,2101.2,state=1.1
 pop;density,2101.2,state=2.1
 pop;density,2101.2,state=3.1
 pop;density,2101.2,state=4.1
 pop;density,2101.2,state=5.1
 pop;density,2101.2,state=6.1
 pop;density,2101.2,state=7.1
 pop;density,2101.2,state=8.1
 pop;density,2101.2,state=9.1
 pop;density,2101.2,state=10.1
  
 cube,mme1-cis10-dzp-s0.cube;density,2101.2,state=1.1
 cube,mme1-cis10-dzp-s1.cube;density,2101.2,state=2.1
 cube,mme1-cis10-dzp-s2.cube;density,2101.2,state=3.1
 cube,mme1-cis10-dzp-s3.cube;density,2101.2,state=4.1
 cube,mme1-cis10-dzp-s4.cube;density,2101.2,state=5.1
 cube,mme1-cis10-dzp-s5.cube;density,2101.2,state=6.1
 cube,mme1-cis10-dzp-s6.cube;density,2101.2,state=7.1
 cube,mme1-cis10-dzp-s7.cube;density,2101.2,state=8.1
 cube,mme1-cis10-dzp-s8.cube;density,2101.2,state=9.1
 cube,mme1-cis10-dzp-s9.cube;density,2101.2,state=10.1
  
 {matrop
 load,orbitals,orb,2101.2
 write,orbitals,mme1-cis10-dzp.orb}
  
 put,xyz,mme1-cis10-dzp.xyz

 Variables initialized (306), CPU time= 0.01 sec
 Default parameters read. Elapsed time= 0.06 sec
 Checking input...
 Passed
1


                                         ***  PROGRAM SYSTEM MOLPRO  ***
                         Copyright, University College Cardiff Consultants Limited, 2004

                                    Version 2002.6 linked 17 May 2005 12:07:47


 **********************************************************************************************************************************
 LABEL *                                                                                 
 Linux-2.6.5-7.199-sn2/ac1(ia64) 64 bit mpp version                                      DATE:  14-Sep-06         TIME: 16:15:36  
 **********************************************************************************************************************************

 Installed patches: absoft_opt1 absoft_quad acml altix_reshape amd64_ifc_i8_blas4a ampr
                    blas_mkl_ia32 bug594 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 ia64_efc81 ia64_static ia64root_check ifc_bug lapack_init
                    lapi_configure 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
                    riblcc_inout rpm_key scfocc scfocc2 sse2 sun_forte8
                    sx_updates uncompress updui_trap_overflow wrapper_makefile
 **********************************************************************************************************************************


 Variable memory set to  200000000 words,  buffer space   230000 words
 

 Permanent file  1  mme1-cis10-dzp.int               assigned.  Implementation=df  
 Permanent file  2  mme1-cis10-dzp.wfn               assigned.  Implementation=df  
 

 PUNCHFILE MME1-CIS10-DZP.PUN OPENED
 SETTING CN2            =         1.38218500
 SETTING CC3            =         1.42637100
 SETTING CCN3           =       107.92100000
 SETTING CC4            =         1.43418600
 SETTING CCC4           =       106.87900000
 SETTING DIH4           =        -0.00700000
 SETTING CC5            =         1.38992400
 SETTING CCC5           =       106.74900000
 SETTING DIH5           =         0.00100000
 SETTING CC6            =         1.41796100
 SETTING CCC6           =       119.10800000
 SETTING DIH6           =       179.99300000
 SETTING CC7            =         1.38994200
 SETTING CCC7           =       118.58900000
 SETTING DIH7           =         0.00300000
 SETTING CC8            =         1.43112900
 SETTING CCC8           =       121.22500000
 SETTING DIH8           =         0.00000000
 SETTING CC9            =         1.39647000
 SETTING CCC9           =       121.73400000
 SETTING DIH9           =        -0.00100000
 SETTING OC10           =         1.37767100
 SETTING OCC10          =       119.02300000
 SETTING DIH10          =       180.00000000
 SETTING OC11           =         1.38489100
 SETTING OCC11          =       112.64500000
 SETTING DIH11          =       179.99700000
 SETTING CO12           =         1.42787200
 SETTING COC12          =       116.55500000
 SETTING DIH12          =       179.97600000
 SETTING CN13           =         1.45023600
 SETTING CNC13          =       124.95600000
 SETTING DIH13          =        -0.05200000
 SETTING HO14           =         0.97709400
 SETTING HOC14          =       106.70900000
 SETTING DIH14          =         0.00100000
 SETTING HC15           =         1.09421800
 SETTING HCO15          =       105.56000000
 SETTING DIH15          =      -179.98700000
 SETTING HC16           =         1.09956700
 SETTING HCO16          =       110.84300000
 SETTING DIH16          =        61.22800000
 SETTING HC17           =         1.09956800
 SETTING HCO17          =       110.84200000
 SETTING DIH17          =       -61.20000000
 SETTING HC18           =         1.09507200
 SETTING HCN18          =       108.76100000
 SETTING DIH18          =       179.89400000
 SETTING HC19           =         1.09926600
 SETTING HCN19          =       110.64300000
 SETTING DIH19          =        60.45900000
 SETTING HC20           =         1.09928600
 SETTING HCN20          =       110.65600000
 SETTING DIH20          =       -60.65400000
 SETTING HC21           =         1.08670900
 SETTING HCC21          =       130.15500000
 SETTING DIH21          =       179.99800000
 SETTING HC22           =         1.08584000
 SETTING HCC22          =       127.53800000
 SETTING DIH22          =       179.99300000
 SETTING HC23           =         1.09065400
 SETTING HCC23          =       119.12400000
 SETTING DIH23          =      -179.99900000
 SETTING HC24           =         1.08889700
 SETTING HCC24          =       121.98100000
 SETTING DIH24          =       179.99400000
 SETTING BASIS          =    DZP

 ?ILLEGAL COMMAND HF-SCF000 FOR PROGRAM 

 ? Error
 ? NOT IN COMMAND MODE
 ? The problem occurs in driver

 ERROR EXIT
 CURRENT STACK:      MAIN


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1       2        0.54       500      700   
                                          VAR     GEOM   
 
              2       2        0.54       500      700   
                                          VAR     GEOM   
 
 PROGRAMS   *        TOTAL
 CPU TIMES  *         0.27
 REAL TIME  *         0.39 SEC
 DISK USED  *         0.26 MB
 GA USED    *         0.00 MB (max)       0.00 MB (current)
 **********************************************************************************************************************************

 GA ERROR termxy

 GA ERROR 
0:0:termxy:: 0
1:1:termxy:: 0
5:5:termxy:: 0
6:6:termxy:: 0
7:7:termxy:: 0
3:3:termxy:: 0
2:2:termxy:: 0
4:4:termxy:: 0
