*****************************************************
*****************************************************
 
 
  welcome!!!  this is DeFT
 
 
      written by:

              Alain St-Amant
              Department of Chemistry
              University of Ottawa
              10 Marie Curie
              Ottawa, Ontario
              K1N 6N5
 
              (613) 564-2234
 
              st-amant@theory.chem.uottawa.ca
 
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*****************************************************




 ethylene (only optimizing bond lengths; all angles, dihedrals frozen)          



 input in zmatrix form and angstroms

 starting up an scf calculation 

 starting a geometry optimization 

 using the vwn (lsda) functional 

 using the fine grid 

 using a random grid 

 the maximum number of iterations per geometry is   40

 the maximum number of geometries permitted is   10

 the scf convergence criterion is set at   .1000000E-06

 the geometry optimization criterion is set at   .1000000E-03

 using an scf mixing parameter of   .350

 maximum stepsize in geometry optimization set at    .100000 bohr 

 the diis scheme has been turned on 

 using the internals bfgs method for the geometry optimization 

 internal coordinate #    3 has been frozen 

 internal coordinate #    5 has been frozen 

 internal coordinate #    6 has been frozen 

 internal coordinate #    8 has been frozen 

 internal coordinate #    9 has been frozen 

 internal coordinate #   11 has been frozen 

 internal coordinate #   12 has been frozen 




 number of orbital basis functions                =   58
 number of charge density fitting functions       =  140
 number of exchange/correlation fitting functions =  140

 cartesian coordinates (with basis sets):

 c         .0000000    .0000000    .0000000      a-carbon (4,4;4,4)            
                                                 o-carbon (7111/411/1*)        

 c        1.2999996    .0000000    .0000000      a-carbon (4,4;4,4)            
                                                 o-carbon (7111/411/1*)        

 h        -.5499998    .9526277    .0000000      a-hydrogen (3,1;3,1)          
                                                 o-hydrogen (41/1*)            

 h        -.5499998   -.9526277    .0000000      a-hydrogen (3,1;3,1)          
                                                 o-hydrogen (41/1*)            

 h        1.8499995    .9526277    .0000000      a-hydrogen (3,1;3,1)          
                                                 o-hydrogen (41/1*)            

 h        1.8499995   -.9526277    .0000000      a-hydrogen (3,1;3,1)          
                                                 o-hydrogen (41/1*)            


 distance matrix in angstroms : 

                1 c        2 c        3 h        4 h        5 h        6 h   

     1 c       .000000   1.300000   1.100000   1.100000   2.080865   2.080865
     2 c      1.300000    .000000   2.080865   2.080865   1.100000   1.100000
     3 h      1.100000   2.080865    .000000   1.905255   2.399999   3.064310
     4 h      1.100000   2.080865   1.905255    .000000   3.064310   2.399999
     5 h      2.080865   1.100000   2.399999   3.064310    .000000   1.905255
     6 h      2.080865   1.100000   3.064310   2.399999   1.905255    .000000






 geometry #    1

 z-matrix :

     c                                                        0   0   0
     c         1.2999996                                      1   0   0
     h         1.0999997       120.0000                       1   2   0
     h         1.0999997       120.0000       180.0000        1   2   3
     h         1.0999997       120.0000          .0000        2   1   3
     h         1.0999997       120.0000      -180.0000        2   1   3

 cartesian coordinates :

     c         .0000000    .0000000    .0000000
     c        1.2999996    .0000000    .0000000
     h        -.5499998    .9526277    .0000000
     h        -.5499998   -.9526277    .0000000
     h        1.8499995    .9526277    .0000000
     h        1.8499995   -.9526277    .0000000


 cycle #    1, energy =    33.6450249299      |delta E|      =   .3364502E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 xc basis function discarded, #   1 value =   .2680676E-06

 cycle #    2, energy =   -96.5951105303      |delta E|      =   .1302401E+03
                                              max |delta P|  =   .2053018E+01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -81.1994169295      |delta E|      =   .1539569E+02
                                              max |delta P|  =   .2678491E+01
                                              diis (error)   =   .1812998E+01

 cycle #    4, energy =   -77.6464031566      |delta E|      =   .3553014E+01
                                              max |delta P|  =   .7161469E+00
                                              diis (error)   =   .9457083E+00

 cycle #    5, energy =   -77.0813266649      |delta E|      =   .5650765E+00
                                              max |delta P|  =   .2762862E+00
                                              diis (error)   =   .2409321E+00

 cycle #    6, energy =   -77.0723922568      |delta E|      =   .8934408E-02
                                              max |delta P|  =   .7224233E-01
                                              diis (error)   =   .3601084E-01

 cycle #    7, energy =   -77.2276573249      |delta E|      =   .1552651E+00
                                              max |delta P|  =   .2279171E-01
                                              diis (error)   =   .7669598E-02

 cycle #    8, energy =   -77.3982177574      |delta E|      =   .1705604E+00
                                              max |delta P|  =   .1497874E-01
                                              diis (error)   =   .2441104E-02

 cycle #    9, energy =   -77.8452410253      |delta E|      =   .4470233E+00
                                              max |delta P|  =   .5014459E-02
                                              diis (error)   =   .9020368E-03

 cycle #   10, energy =   -77.8628487877      |delta E|      =   .1760776E-01
                                              max |delta P|  =   .3794665E-01
                                              diis (error)   =   .5108119E-02

 cycle #   11, energy =   -77.8503522517      |delta E|      =   .1249654E-01
                                              max |delta P|  =   .9680872E-02
                                              diis (error)   =   .7778222E-04

 cycle #   12, energy =   -77.8504035407      |delta E|      =   .5128898E-04
                                              max |delta P|  =   .1562043E-02
                                              diis (error)   =   .8088348E-04

 cycle #   13, energy =   -77.8504528017      |delta E|      =   .4926102E-04
                                              max |delta P|  =   .2778853E-02
                                              diis (error)   =   .3281203E-04

 cycle #   14, energy =   -77.8504537104      |delta E|      =   .9086522E-06
                                              max |delta P|  =   .3099932E-03
                                              diis (error)   =   .8810897E-06

 cycle #   15, energy =   -77.8504541927      |delta E|      =   .4823038E-06
                                              max |delta P|  =   .8930310E-04
                                              diis (error)   =   .5179115E-07

 cycle #   16, energy =   -77.8504537773      |delta E|      =   .4153675E-06
                                              max |delta P|  =   .4215012E-04
                                              diis (error)   =   .7799878E-07

 cycle #   17, energy =   -77.8504537386      |delta E|      =   .3872192E-07
                                              max |delta P|  =   .1185319E-04
                                              diis (error)   =   .1151995E-08

 cycle #   18, energy =   -77.8504537811      |delta E|      =   .4244444E-07
                                              max |delta P|  =   .5481235E-05
                                              diis (error)   =   .1437615E-08

 cycle #   19, energy =   -77.8504537917      |delta E|      =   .1065990E-07
                                              max |delta P|  =   .1883457E-05
                                              diis (error)   =   .1824127E-10

 cycle #   20, energy =   -77.8504537882      |delta E|      =   .3466923E-08
                                              max |delta P|  =   .4604549E-06
                                              diis (error)   =   .4858439E-10

 cycle #   21, energy =   -77.8504537844      |delta E|      =   .3891870E-08
                                              max |delta P|  =   .5397264E-06
                                              diis (error)   =   .1739502E-10

 cycle #   22, energy =   -77.8504537825      |delta E|      =   .1862148E-08
                                              max |delta P|  =   .3011472E-06
                                              diis (error)   =   .7439427E-12

 cycle #   23, energy =   -77.8504537838      |delta E|      =   .1328701E-08
                                              max |delta P|  =   .1667167E-06
                                              diis (error)   =   .8691523E-12

 cycle #   24, energy =   -77.8504537834      |delta E|      =   .4310152E-09
                                              max |delta P|  =   .4379945E-07
                                              diis (error)   =   .7027661E-14

 scf converged!!! :-) :-) :-) 

 - xc terms numerically integrated
 - non-local corrections perturbatively added (if requested)

           gives :         total energy =      -77.8514304525



 bfgs geometry optimization in internal coordinates

 gradient :

     c   
     c           1   -.0368651
     h           1    .0030026        2    .0000000
     h           1    .0029348        2    .0000000        3    .0000000
     h           2    .0029348        1    .0000000        3    .0000000
     h           2    .0030026        1    .0000000        3    .0000000

   | gradient |    =   .4061654E-02
 maximum component =   .3686508E-01

 | displacement |  =   .6527754E-02 angstrom/atom
 maximum component =   .4596700E-01 angstrom





 geometry #    2

 z-matrix :

     c                                                        0   0   0
     c         1.3459666                                      1   0   0
     h         1.0719519       120.0000                       1   2   0
     h         1.0719878       120.0000       180.0000        1   2   3
     h         1.0719878       120.0000          .0000        2   1   3
     h         1.0719519       120.0000       180.0000        2   1   3

 cartesian coordinates :

     c         .0000000    .0000000    .0000000
     c        1.3459666    .0000000    .0000000
     h        -.5359760    .9283376    .0000000
     h        -.5359939   -.9283687    .0000000
     h        1.8819605    .9283687    .0000000
     h        1.8819426   -.9283376    .0000000


 cycle #    1, energy =   -77.9801949648      |delta E|      =   .7798019E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 xc basis function discarded, #   1 value =   .3832850E-06

 cycle #    2, energy =   -77.9251366796      |delta E|      =   .5505829E-01
                                              max |delta P|  =   .9948279E-02
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -77.8998108675      |delta E|      =   .2532581E-01
                                              max |delta P|  =   .1856397E-02
                                              diis (error)   =   .3298182E-04

 cycle #    4, energy =   -77.8494391908      |delta E|      =   .5037168E-01
                                              max |delta P|  =   .7512100E-03
                                              diis (error)   =   .7879931E-05

 cycle #    5, energy =   -77.8494571096      |delta E|      =   .1791881E-04
                                              max |delta P|  =   .4003758E-03
                                              diis (error)   =   .2113813E-04

 cycle #    6, energy =   -77.8494662780      |delta E|      =   .9168379E-05
                                              max |delta P|  =   .3071951E-03
                                              diis (error)   =   .7762727E-05

 cycle #    7, energy =   -77.8494713893      |delta E|      =   .5111385E-05
                                              max |delta P|  =   .3043074E-03
                                              diis (error)   =   .1977464E-05

 cycle #    8, energy =   -77.8494724437      |delta E|      =   .1054357E-05
                                              max |delta P|  =   .1084014E-03
                                              diis (error)   =   .6468480E-07

 cycle #    9, energy =   -77.8494723412      |delta E|      =   .1024565E-06
                                              max |delta P|  =   .2574889E-04
                                              diis (error)   =   .6607060E-08

 cycle #   10, energy =   -77.8494722658      |delta E|      =   .7541600E-07
                                              max |delta P|  =   .1564792E-04
                                              diis (error)   =   .4405569E-08

 cycle #   11, energy =   -77.8494723301      |delta E|      =   .6422813E-07
                                              max |delta P|  =   .8514743E-05
                                              diis (error)   =   .6121284E-09

 cycle #   12, energy =   -77.8494722984      |delta E|      =   .3164334E-07
                                              max |delta P|  =   .4499840E-05
                                              diis (error)   =   .7628815E-09

 cycle #   13, energy =   -77.8494723002      |delta E|      =   .1754302E-08
                                              max |delta P|  =   .1555061E-06
                                              diis (error)   =   .4152881E-12

 cycle #   14, energy =   -77.8494722998      |delta E|      =   .3207816E-09
                                              max |delta P|  =   .3603677E-07
                                              diis (error)   =   .1188155E-13

 scf converged!!! :-) :-) :-) 

 - xc terms numerically integrated
 - non-local corrections perturbatively added (if requested)

           gives :         total energy =      -77.8507965212


 gradient :

     c   
     c           1    .0178293
     h           1   -.0155657        2    .0000000
     h           1   -.0156158        2    .0000000        3    .0000000
     h           2   -.0156158        1    .0000000        3    .0000000
     h           2   -.0155657        1    .0000000        3    .0000000

   | gradient |    =   .6682684E-02
 maximum component =   .1782929E-01

 | displacement |  =   .3637527E-02 angstrom/atom
 maximum component =   .2487938E-01 angstrom





 geometry #    3

 z-matrix :

     c                                                        0   0   0
     c         1.3210873                                      1   0   0
     h         1.0882065       120.0000                       1   2   0
     h         1.0882455       120.0000       180.0000        1   2   3
     h         1.0882455       120.0000          .0000        2   1   3
     h         1.0882065       120.0000      -180.0000        2   1   3

 cartesian coordinates :

     c         .0000000    .0000000    .0000000
     c        1.3210873    .0000000    .0000000
     h        -.5441032    .9424144    .0000000
     h        -.5441228   -.9424483    .0000000
     h        1.8652100    .9424483    .0000000
     h        1.8651905   -.9424144    .0000000


 cycle #    1, energy =   -77.7742140344      |delta E|      =   .7777421E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 xc basis function discarded, #   1 value =   .3163487E-06

 cycle #    2, energy =   -77.8059191672      |delta E|      =   .3170513E-01
                                              max |delta P|  =   .5432005E-02
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -77.8209689588      |delta E|      =   .1504979E-01
                                              max |delta P|  =   .1051656E-02
                                              diis (error)   =   .1082400E-04

 cycle #    4, energy =   -77.8511202743      |delta E|      =   .3015132E-01
                                              max |delta P|  =   .3730449E-03
                                              diis (error)   =   .2485868E-05

 cycle #    5, energy =   -77.8511229355      |delta E|      =   .2661160E-05
                                              max |delta P|  =   .1609521E-03
                                              diis (error)   =   .8178842E-05

 cycle #    6, energy =   -77.8511243324      |delta E|      =   .1396894E-05
                                              max |delta P|  =   .1479994E-03
                                              diis (error)   =   .4602194E-05

 cycle #    7, energy =   -77.8511246969      |delta E|      =   .3645705E-06
                                              max |delta P|  =   .1556930E-03
                                              diis (error)   =   .2211187E-05

 cycle #    8, energy =   -77.8511234617      |delta E|      =   .1235269E-05
                                              max |delta P|  =   .1919907E-03
                                              diis (error)   =   .6371814E-06

 cycle #    9, energy =   -77.8511231877      |delta E|      =   .2739438E-06
                                              max |delta P|  =   .8081275E-04
                                              diis (error)   =   .3665532E-07

 cycle #   10, energy =   -77.8511231944      |delta E|      =   .6672252E-08
                                              max |delta P|  =   .2340691E-04
                                              diis (error)   =   .6672858E-08

 cycle #   11, energy =   -77.8511232885      |delta E|      =   .9407393E-07
                                              max |delta P|  =   .1560680E-04
                                              diis (error)   =   .2974480E-08

 cycle #   12, energy =   -77.8511232210      |delta E|      =   .6746089E-07
                                              max |delta P|  =   .9405956E-05
                                              diis (error)   =   .1390918E-08

 cycle #   13, energy =   -77.8511232594      |delta E|      =   .3834441E-07
                                              max |delta P|  =   .5363378E-05
                                              diis (error)   =   .3391095E-09

 cycle #   14, energy =   -77.8511232285      |delta E|      =   .3083460E-07
                                              max |delta P|  =   .4007797E-05
                                              diis (error)   =   .1904864E-09

 cycle #   15, energy =   -77.8511232457      |delta E|      =   .1713545E-07
                                              max |delta P|  =   .2203376E-05
                                              diis (error)   =   .1144346E-09

 cycle #   16, energy =   -77.8511232370      |delta E|      =   .8624625E-08
                                              max |delta P|  =   .1187141E-05
                                              diis (error)   =   .7743403E-11

 cycle #   17, energy =   -77.8511232426      |delta E|      =   .5537657E-08
                                              max |delta P|  =   .7563045E-06
                                              diis (error)   =   .1904563E-10

 cycle #   18, energy =   -77.8511232422      |delta E|      =   .3905427E-09
                                              max |delta P|  =   .4915673E-07
                                              diis (error)   =   .2843445E-13

 scf converged!!! :-) :-) :-) 

 - xc terms numerically integrated
 - non-local corrections perturbatively added (if requested)

           gives :         total energy =      -77.8522687078


 gradient :

     c   
     c           1   -.0099773
     h           1   -.0043905        2    .0000000
     h           1   -.0044357        2    .0000000        3    .0000000
     h           2   -.0044357        1    .0000000        3    .0000000
     h           2   -.0043905        1    .0000000        3    .0000000

   | gradient |    =   .2302479E-02
 maximum component =   .9977258E-02

 | displacement |  =   .1396020E-03 angstrom/atom
 maximum component =   .7821867E-03 angstrom





 geometry #    4

 z-matrix :

     c                                                        0   0   0
     c         1.3211329                                      1   0   0
     h         1.0890927       120.0000                       1   2   0
     h         1.0891487       120.0000       180.0000        1   2   3
     h         1.0891487       120.0000          .0000        2   1   3
     h         1.0890927       120.0000       180.0000        2   1   3

 cartesian coordinates :

     c         .0000000    .0000000    .0000000
     c        1.3211329    .0000000    .0000000
     h        -.5445463    .9431819    .0000000
     h        -.5445744   -.9432304    .0000000
     h        1.8657073    .9432304    .0000000
     h        1.8656792   -.9431819    .0000000


 cycle #    1, energy =   -77.8445407410      |delta E|      =   .7784454E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 xc basis function discarded, #   1 value =   .3164293E-06

 cycle #    2, energy =   -77.8475963670      |delta E|      =   .3055626E-02
                                              max |delta P|  =   .2422019E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -77.8487002837      |delta E|      =   .1103917E-02
                                              max |delta P|  =   .1620612E-03
                                              diis (error)   =   .1509659E-06

 cycle #    4, energy =   -77.8511634224      |delta E|      =   .2463139E-02
                                              max |delta P|  =   .2828061E-04
                                              diis (error)   =   .5390373E-08

 cycle #    5, energy =   -77.8511632385      |delta E|      =   .1838690E-06
                                              max |delta P|  =   .1697480E-04
                                              diis (error)   =   .8537589E-08

 cycle #    6, energy =   -77.8511631110      |delta E|      =   .1274832E-06
                                              max |delta P|  =   .1200690E-04
                                              diis (error)   =   .2249718E-08

 cycle #    7, energy =   -77.8511630362      |delta E|      =   .7483443E-07
                                              max |delta P|  =   .5469693E-05
                                              diis (error)   =   .2067078E-09

 cycle #    8, energy =   -77.8511630429      |delta E|      =   .6777029E-08
                                              max |delta P|  =   .9102187E-06
                                              diis (error)   =   .5602574E-11

 cycle #    9, energy =   -77.8511630396      |delta E|      =   .3381999E-08
                                              max |delta P|  =   .4614706E-06
                                              diis (error)   =   .2842276E-11

 cycle #   10, energy =   -77.8511630416      |delta E|      =   .1999283E-08
                                              max |delta P|  =   .2639163E-06
                                              diis (error)   =   .9285149E-12

 cycle #   11, energy =   -77.8511630409      |delta E|      =   .6584457E-09
                                              max |delta P|  =   .1078796E-06
                                              diis (error)   =   .4122051E-12

 cycle #   12, energy =   -77.8511630410      |delta E|      =   .9738699E-10
                                              max |delta P|  =   .1517051E-07
                                              diis (error)   =   .8907985E-15

 scf converged!!! :-) :-) :-) 

 - xc terms numerically integrated
 - non-local corrections perturbatively added (if requested)

           gives :         total energy =      -77.8523011293


 gradient :

     c   
     c           1   -.0098788
     h           1   -.0037965        2    .0000000
     h           1   -.0038304        2    .0000000        3    .0000000
     h           2   -.0038304        1    .0000000        3    .0000000
     h           2   -.0037965        1    .0000000        3    .0000000

   | gradient |    =   .2094397E-02
 maximum component =   .9878841E-02

 | displacement |  =   .1269224E-02 angstrom/atom
 maximum component =   .7761132E-02 angstrom





 geometry #    5

 z-matrix :

     c                                                        0   0   0
     c         1.3260238                                      1   0   0
     h         1.0947061       120.0000                       1   2   0
     h         1.0948891       120.0000       180.0000        1   2   3
     h         1.0948891       120.0000          .0000        2   1   3
     h         1.0947061       120.0000      -180.0000        2   1   3

 cartesian coordinates :

     c         .0000000    .0000000    .0000000
     c        1.3260238    .0000000    .0000000
     h        -.5473531    .9480433    .0000000
     h        -.5474445   -.9482018    .0000000
     h        1.8734684    .9482018    .0000000
     h        1.8733769   -.9480433    .0000000


 cycle #    1, energy =   -77.8018513779      |delta E|      =   .7780185E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 xc basis function discarded, #   1 value =   .3283825E-06

 cycle #    2, energy =   -77.8253000459      |delta E|      =   .2344867E-01
                                              max |delta P|  =   .1980464E-02
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -77.8331927306      |delta E|      =   .7892685E-02
                                              max |delta P|  =   .1427590E-02
                                              diis (error)   =   .1188758E-04

 cycle #    4, energy =   -77.8513726525      |delta E|      =   .1817992E-01
                                              max |delta P|  =   .2063965E-03
                                              diis (error)   =   .2975488E-06

 cycle #    5, energy =   -77.8513712528      |delta E|      =   .1399723E-05
                                              max |delta P|  =   .1458426E-03
                                              diis (error)   =   .3063536E-06

 cycle #    6, energy =   -77.8513707001      |delta E|      =   .5526726E-06
                                              max |delta P|  =   .6525445E-04
                                              diis (error)   =   .5135129E-07

 cycle #    7, energy =   -77.8513703459      |delta E|      =   .3542335E-06
                                              max |delta P|  =   .3203838E-04
                                              diis (error)   =   .1027844E-07

 cycle #    8, energy =   -77.8513704058      |delta E|      =   .5995963E-07
                                              max |delta P|  =   .1791512E-04
                                              diis (error)   =   .1115708E-07

 cycle #    9, energy =   -77.8513704693      |delta E|      =   .6349501E-07
                                              max |delta P|  =   .5717397E-05
                                              diis (error)   =   .9758479E-10

 cycle #   10, energy =   -77.8513704485      |delta E|      =   .2085079E-07
                                              max |delta P|  =   .1952148E-05
                                              diis (error)   =   .4729705E-10

 cycle #   11, energy =   -77.8513704556      |delta E|      =   .7134020E-08
                                              max |delta P|  =   .1174638E-05
                                              diis (error)   =   .1624219E-10

 cycle #   12, energy =   -77.8513704495      |delta E|      =   .6083127E-08
                                              max |delta P|  =   .8486362E-06
                                              diis (error)   =   .9343242E-11

 cycle #   13, energy =   -77.8513704541      |delta E|      =   .4514874E-08
                                              max |delta P|  =   .5676448E-06
                                              diis (error)   =   .4428354E-11

 cycle #   14, energy =   -77.8513704509      |delta E|      =   .3136762E-08
                                              max |delta P|  =   .4045899E-06
                                              diis (error)   =   .1543934E-11

 cycle #   15, energy =   -77.8513704534      |delta E|      =   .2497501E-08
                                              max |delta P|  =   .3399882E-06
                                              diis (error)   =   .1234490E-11

 cycle #   16, energy =   -77.8513704520      |delta E|      =   .1374588E-08
                                              max |delta P|  =   .1951249E-06
                                              diis (error)   =   .7281595E-12

 cycle #   17, energy =   -77.8513704527      |delta E|      =   .6433254E-09
                                              max |delta P|  =   .9252627E-07
                                              diis (error)   =   .8848794E-13

 scf converged!!! :-) :-) :-) 

 - xc terms numerically integrated
 - non-local corrections perturbatively added (if requested)

           gives :         total energy =      -77.8524721622


 gradient :

     c   
     c           1   -.0036909
     h           1   -.0000501        2    .0000000
     h           1   -.0000031        2    .0000000        3    .0000000
     h           2   -.0000031        1    .0000000        3    .0000000
     h           2   -.0000501        1    .0000000        3    .0000000

   | gradient |    =   .3164314E-03
 maximum component =   .3690884E-02

 | displacement |  =   .2366591E-03 angstrom/atom
 maximum component =   .2474883E-02 angstrom





 geometry #    6

 z-matrix :

     c                                                        0   0   0
     c         1.3283579                                      1   0   0
     h         1.0949877       120.0000                       1   2   0
     h         1.0951629       120.0000       180.0000        1   2   3
     h         1.0951629       120.0000          .0000        2   1   3
     h         1.0949877       120.0000       180.0000        2   1   3

 cartesian coordinates :

     c         .0000000    .0000000    .0000000
     c        1.3283579    .0000000    .0000000
     h        -.5474938    .9482872    .0000000
     h        -.5475815   -.9484389    .0000000
     h        1.8759394    .9484389    .0000000
     h        1.8758518   -.9482872    .0000000


 cycle #    1, energy =   -77.8454602833      |delta E|      =   .7784546E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 xc basis function discarded, #   1 value =   .3343161E-06

 cycle #    2, energy =   -77.8485075335      |delta E|      =   .3047250E-02
                                              max |delta P|  =   .5192278E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -77.8493019390      |delta E|      =   .7944055E-03
                                              max |delta P|  =   .2501025E-03
                                              diis (error)   =   .4161581E-06

 cycle #    4, energy =   -77.8513804429      |delta E|      =   .2078504E-02
                                              max |delta P|  =   .3285141E-04
                                              diis (error)   =   .1305040E-07

 cycle #    5, energy =   -77.8513802739      |delta E|      =   .1690072E-06
                                              max |delta P|  =   .1596742E-04
                                              diis (error)   =   .1581325E-07

 cycle #    6, energy =   -77.8513801572      |delta E|      =   .1166724E-06
                                              max |delta P|  =   .1677752E-04
                                              diis (error)   =   .3027795E-08

 cycle #    7, energy =   -77.8513801778      |delta E|      =   .2062986E-07
                                              max |delta P|  =   .4743283E-05
                                              diis (error)   =   .7863138E-10

 cycle #    8, energy =   -77.8513801692      |delta E|      =   .8614549E-08
                                              max |delta P|  =   .2208833E-05
                                              diis (error)   =   .5777473E-10

 cycle #    9, energy =   -77.8513801708      |delta E|      =   .1570811E-08
                                              max |delta P|  =   .9683611E-06
                                              diis (error)   =   .9886698E-11

 cycle #   10, energy =   -77.8513801682      |delta E|      =   .2621604E-08
                                              max |delta P|  =   .5271886E-06
                                              diis (error)   =   .2759813E-11

 cycle #   11, energy =   -77.8513801703      |delta E|      =   .2113410E-08
                                              max |delta P|  =   .3103445E-06
                                              diis (error)   =   .1830751E-11

 cycle #   12, energy =   -77.8513801687      |delta E|      =   .1572815E-08
                                              max |delta P|  =   .2143907E-06
                                              diis (error)   =   .2475823E-12

 cycle #   13, energy =   -77.8513801691      |delta E|      =   .3573888E-09
                                              max |delta P|  =   .5510619E-07
                                              diis (error)   =   .5855339E-12

 cycle #   14, energy =   -77.8513801699      |delta E|      =   .8464411E-09
                                              max |delta P|  =   .1153656E-06
                                              diis (error)   =   .2124565E-12

 scf converged!!! :-) :-) :-) 

 - xc terms numerically integrated
 - non-local corrections perturbatively added (if requested)

           gives :         total energy =      -77.8524849351


 gradient :

     c   
     c           1   -.0009107
     h           1    .0001587        2    .0000000
     h           1    .0002004        2    .0000000        3    .0000000
     h           2    .0002004        1    .0000000        3    .0000000
     h           2    .0001587        1    .0000000        3    .0000000

   | gradient |    =   .1357424E-03
 maximum component =   .9107467E-03

 | displacement |  =   .8620579E-04 angstrom/atom
 maximum component =   .7627347E-03 angstrom





 geometry #    7

 z-matrix :

     c                                                        0   0   0
     c         1.3291207                                      1   0   0
     h         1.0947668       120.0000                       1   2   0
     h         1.0949132       120.0000       180.0000        1   2   3
     h         1.0949132       120.0000          .0000        2   1   3
     h         1.0947668       120.0000      -180.0000        2   1   3

 cartesian coordinates :

     c         .0000000    .0000000    .0000000
     c        1.3291207    .0000000    .0000000
     h        -.5473834    .9480958    .0000000
     h        -.5474566   -.9482226    .0000000
     h        1.8765773    .9482226    .0000000
     h        1.8765041   -.9480958    .0000000


 cycle #    1, energy =   -77.8517991253      |delta E|      =   .7785180E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 xc basis function discarded, #   1 value =   .3362877E-06

 cycle #    2, energy =   -77.8517079824      |delta E|      =   .9114287E-04
                                              max |delta P|  =   .1416125E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =   -77.8515743910      |delta E|      =   .1335914E-03
                                              max |delta P|  =   .2886011E-04
                                              diis (error)   =   .1017132E-07

 cycle #    4, energy =   -77.8513768598      |delta E|      =   .1975312E-03
                                              max |delta P|  =   .8334739E-05
                                              diis (error)   =   .1344053E-08

 cycle #    5, energy =   -77.8513768657      |delta E|      =   .5854162E-08
                                              max |delta P|  =   .2856625E-05
                                              diis (error)   =   .3657064E-08

 cycle #    6, energy =   -77.8513768740      |delta E|      =   .8342923E-08
                                              max |delta P|  =   .3620538E-05
                                              diis (error)   =   .2299768E-08

 cycle #    7, energy =   -77.8513768855      |delta E|      =   .1149887E-07
                                              max |delta P|  =   .3527249E-05
                                              diis (error)   =   .1067150E-08

 cycle #    8, energy =   -77.8513768997      |delta E|      =   .1421952E-07
                                              max |delta P|  =   .4505322E-05
                                              diis (error)   =   .3648278E-09

 cycle #    9, energy =   -77.8513769108      |delta E|      =   .1110450E-07
                                              max |delta P|  =   .1579354E-05
                                              diis (error)   =   .8228185E-11

 cycle #   10, energy =   -77.8513769071      |delta E|      =   .3750145E-08
                                              max |delta P|  =   .4142655E-06
                                              diis (error)   =   .1619301E-11

 cycle #   11, energy =   -77.8513769087      |delta E|      =   .1657583E-08
                                              max |delta P|  =   .2420381E-06
                                              diis (error)   =   .1332922E-11

 cycle #   12, energy =   -77.8513769079      |delta E|      =   .8556924E-09
                                              max |delta P|  =   .1146353E-06
                                              diis (error)   =   .9981214E-13

 cycle #   13, energy =   -77.8513769081      |delta E|      =   .2114717E-09
                                              max |delta P|  =   .3431115E-07
                                              diis (error)   =   .1500744E-12

 scf converged!!! :-) :-) :-) 

 - xc terms numerically integrated
 - non-local corrections perturbatively added (if requested)

           gives :         total energy =      -77.8524854478


 gradient :

     c   
     c           1   -.0000252
     h           1    .0000247        2    .0000000
     h           1    .0000477        2    .0000000        3    .0000000
     h           2    .0000477        1    .0000000        3    .0000000
     h           2    .0000247        1    .0000000        3    .0000000

   | gradient |    =   .1416597E-04
 maximum component =   .4773642E-04

 | displacement |  =   .7447469E-05 angstrom/atom
 maximum component =   .5201875E-04 angstrom


 geometry optimized!!! :-) :-) :-) 

 distance matrix in angstroms : 

                1 c        2 c        3 h        4 h        5 h        6 h   

     1 c       .000000   1.329147   1.094722   1.094853   2.102512   2.102403
     2 c      1.329147    .000000   2.102403   2.102512   1.094853   1.094722
     3 h      1.094722   2.102403    .000000   1.896228   2.423935   3.077400
     4 h      1.094853   2.102512   1.896228    .000000   3.077643   2.423935
     5 h      2.102512   1.094853   2.423935   3.077643    .000000   1.896228
     6 h      2.102403   1.094722   3.077400   2.423935   1.896228    .000000


 number of points used to fit esp =   1585

 the esp fitted charge on atom #   1 =  -.34970
 the esp fitted charge on atom #   2 =  -.35045
 the esp fitted charge on atom #   3 =   .17491
 the esp fitted charge on atom #   4 =   .17494
 the esp fitted charge on atom #   5 =   .17517
 the esp fitted charge on atom #   6 =   .17514


 dipole moment from point charges =     .0004 debyes


 kohn-sham orbitals : 

 spin alpha orbital #    1,  eigenvalue =   -266.29902 eV,  occupancy = 1.0000
 spin alpha orbital #    2,  eigenvalue =   -266.27839 eV,  occupancy = 1.0000
 spin alpha orbital #    3,  eigenvalue =    -18.73002 eV,  occupancy = 1.0000
 spin alpha orbital #    4,  eigenvalue =    -13.97917 eV,  occupancy = 1.0000
 spin alpha orbital #    5,  eigenvalue =    -11.62987 eV,  occupancy = 1.0000
 spin alpha orbital #    6,  eigenvalue =    -10.08247 eV,  occupancy = 1.0000
 spin alpha orbital #    7,  eigenvalue =     -8.50783 eV,  occupancy = 1.0000
 spin alpha orbital #    8,  eigenvalue =     -6.90184 eV,  occupancy = 1.0000
 spin alpha orbital #    9,  eigenvalue =     -1.16159 eV,  occupancy =  .0000
 spin alpha orbital #   10,  eigenvalue =      2.12177 eV,  occupancy =  .0000
 spin alpha orbital #   11,  eigenvalue =      2.19278 eV,  occupancy =  .0000
 spin alpha orbital #   12,  eigenvalue =      2.93318 eV,  occupancy =  .0000
 spin alpha orbital #   13,  eigenvalue =      4.08572 eV,  occupancy =  .0000

 spin beta orbital #     1,  eigenvalue =   -266.29902 eV,  occupancy = 1.0000
 spin beta orbital #     2,  eigenvalue =   -266.27839 eV,  occupancy = 1.0000
 spin beta orbital #     3,  eigenvalue =    -18.73002 eV,  occupancy = 1.0000
 spin beta orbital #     4,  eigenvalue =    -13.97917 eV,  occupancy = 1.0000
 spin beta orbital #     5,  eigenvalue =    -11.62987 eV,  occupancy = 1.0000
 spin beta orbital #     6,  eigenvalue =    -10.08247 eV,  occupancy = 1.0000
 spin beta orbital #     7,  eigenvalue =     -8.50783 eV,  occupancy = 1.0000
 spin beta orbital #     8,  eigenvalue =     -6.90184 eV,  occupancy = 1.0000
 spin beta orbital #     9,  eigenvalue =     -1.16159 eV,  occupancy =  .0000
 spin beta orbital #    10,  eigenvalue =      2.12177 eV,  occupancy =  .0000
 spin beta orbital #    11,  eigenvalue =      2.19278 eV,  occupancy =  .0000
 spin beta orbital #    12,  eigenvalue =      2.93318 eV,  occupancy =  .0000
 spin beta orbital #    13,  eigenvalue =      4.08572 eV,  occupancy =  .0000




 dipole moment :                 atomic units               debyes

                      x-axis :     -.000103                -.000263
                      y-axis :      .000000                 .000000
                      z-axis :      .000000                 .000000

                      total  :      .000103                 .000263

