*****************************************************
*****************************************************
 
 
  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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*****************************************************




 methanol                                                                       



 input in zmatrix form and angstroms

 starting up an scf calculation 

 starting a geometry optimization 

 using becke exchange/perdew correlation energy with the vwn potential 

 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   .5000000E-03

 using an scf mixing parameter of   .350

 maximum stepsize in geometry optimization set at    .100000 bohr 

 not using an initial guess at the hessian 

 the diis scheme has been turned on 

 using the internals bfgs method for the geometry optimization 




 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*)        

 o        1.4099996    .0000000    .0000000      a-oxygen (4,4;4,4)            
                                                 o-oxygen (7111/411/1*)        

 h        1.6934544    .9213842    .0000000      a-hydrogen (3,1;3,1)          
                                                 o-hydrogen (41/1*)            

 h1c      -.2915045  -1.0803636    .0000000      a-hydrogen (3,1;3,1)          
                                                 o-hydrogen (41/1*)            

 h2c      -.3988330    .5222202    .9045118      a-hydrogen (3,1;3,1)          
                                                 o-hydrogen (41/1*)            

 h3c      -.3988330    .5222202   -.9045118      a-hydrogen (3,1;3,1)          
                                                 o-hydrogen (41/1*)            


 distance matrix in angstroms : 

                1 c        2 o        3 h        4 h1c      5 h2c      6 h3c 

     1 c       .000000   1.410000   1.927884   1.119000   1.118000   1.118000
     2 o      1.410000    .000000    .964000   2.015515   2.088715   2.088715
     3 h      1.927884    .964000    .000000   2.819052   2.314118   2.314118
     4 h1c    1.119000   2.015515   2.819052    .000000   1.843349   1.843349
     5 h2c    1.118000   2.088715   2.314118   1.843349    .000000   1.809024
     6 h3c    1.118000   2.088715   2.314118   1.843349   1.809024    .000000






 geometry #    1

 z-matrix :

     c                                                        0   0   0
     o         1.4099996                                      1   0   0
     h          .9639997       107.1000                       2   1   0
     h1c       1.1189997       105.1000      -180.0000        1   2   3
     h2c       1.1179997       110.9000       120.0000        1   2   4
     h3c       1.1179997       110.9000      -120.0000        1   2   4

 cartesian coordinates :

     c         .0000000    .0000000    .0000000
     o        1.4099996    .0000000    .0000000
     h        1.6934544    .9213842    .0000000
     h1c      -.2915045  -1.0803636    .0000000
     h2c      -.3988330    .5222202    .9045118
     h3c      -.3988330    .5222202   -.9045118


 cycle #    1, energy =    40.2360282636      |delta E|      =   .4023603E+02
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -143.9589728697      |delta E|      =   .1841950E+03
                                              max |delta P|  =   .1510231E+01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -118.9270790993      |delta E|      =   .2503189E+02
                                              max |delta P|  =   .1035499E+01
                                              diis (error)   =   .3270920E+01

 cycle #    4, energy =  -114.7638637829      |delta E|      =   .4163215E+01
                                              max |delta P|  =   .8829999E+00
                                              diis (error)   =   .1894796E+01

 cycle #    5, energy =  -114.0015157001      |delta E|      =   .7623481E+00
                                              max |delta P|  =   .3669675E+00
                                              diis (error)   =   .3946917E+00

 cycle #    6, energy =  -113.9283487958      |delta E|      =   .7316690E-01
                                              max |delta P|  =   .8533648E-01
                                              diis (error)   =   .5086037E-01

 cycle #    7, energy =  -114.0832496410      |delta E|      =   .1549008E+00
                                              max |delta P|  =   .3721046E-01
                                              diis (error)   =   .1054285E-01

 cycle #    8, energy =  -114.2784494089      |delta E|      =   .1951998E+00
                                              max |delta P|  =   .2042790E-01
                                              diis (error)   =   .3743551E-02

 cycle #    9, energy =  -114.4452746410      |delta E|      =   .1668252E+00
                                              max |delta P|  =   .1200058E-01
                                              diis (error)   =   .1481673E-02

 cycle #   10, energy =  -114.8290461749      |delta E|      =   .3837715E+00
                                              max |delta P|  =   .5136283E-02
                                              diis (error)   =   .5899539E-03

 cycle #   11, energy =  -114.8355034765      |delta E|      =   .6457302E-02
                                              max |delta P|  =   .1528088E-01
                                              diis (error)   =   .2596801E-02

 cycle #   12, energy =  -114.8308760864      |delta E|      =   .4627390E-02
                                              max |delta P|  =   .1338238E-02
                                              diis (error)   =   .5965679E-05

 cycle #   13, energy =  -114.8308811163      |delta E|      =   .5029926E-05
                                              max |delta P|  =   .5583028E-03
                                              diis (error)   =   .9485292E-05

 cycle #   14, energy =  -114.8308834081      |delta E|      =   .2291762E-05
                                              max |delta P|  =   .3933364E-03
                                              diis (error)   =   .3783553E-05

 cycle #   15, energy =  -114.8308832122      |delta E|      =   .1958667E-06
                                              max |delta P|  =   .3653212E-03
                                              diis (error)   =   .5675739E-06

 cycle #   16, energy =  -114.8308831303      |delta E|      =   .8191893E-07
                                              max |delta P|  =   .5537531E-04
                                              diis (error)   =   .3133610E-07

 cycle #   17, energy =  -114.8308832647      |delta E|      =   .1343651E-06
                                              max |delta P|  =   .4053365E-04
                                              diis (error)   =   .3652088E-07

 cycle #   18, energy =  -114.8308832048      |delta E|      =   .5991896E-07
                                              max |delta P|  =   .2270651E-04
                                              diis (error)   =   .5232020E-08

 cycle #   19, energy =  -114.8308832545      |delta E|      =   .4972262E-07
                                              max |delta P|  =   .1789301E-04
                                              diis (error)   =   .5975589E-08

 cycle #   20, energy =  -114.8308832395      |delta E|      =   .1492802E-07
                                              max |delta P|  =   .5925878E-05
                                              diis (error)   =   .1295818E-08

 cycle #   21, energy =  -114.8308832418      |delta E|      =   .2297895E-08
                                              max |delta P|  =   .2334539E-05
                                              diis (error)   =   .9141886E-10

 cycle #   22, energy =  -114.8308832400      |delta E|      =   .1871655E-08
                                              max |delta P|  =   .6958931E-06
                                              diis (error)   =   .3177646E-11

 cycle #   23, energy =  -114.8308832406      |delta E|      =   .6501182E-09
                                              max |delta P|  =   .2568760E-06
                                              diis (error)   =   .8052952E-12

 cycle #   24, energy =  -114.8308832405      |delta E|      =   .1214460E-09
                                              max |delta P|  =   .7165315E-07
                                              diis (error)   =   .8529845E-13

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

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

           gives :         total energy =     -115.7658908462



 bfgs geometry optimization in internal coordinates

 gradient :

     c   
     o           1   -.0255884
     h           2   -.0094071        1   -.0075667
     h1c         1    .0105088        2   -.0147697        3   -.0000998
     h2c         1    .0045185        2   -.0097087        4    .0072040
     h3c         1    .0046465        2   -.0096035        4   -.0072260

   | gradient |    =   .9237313E-02
 maximum component =   .2558837E-01

 | displacement |  =   .8819617E-02 angstrom/atom
 maximum component =   .1034990E+00 angstrom





 geometry #    2

 z-matrix :

     c                                                        0   0   0
     o         1.4327551                                      1   0   0
     h          .9814868       109.0024                       2   1   0
     h1c       1.1002122       107.1848      -179.8377        1   2   3
     h2c       1.1007904       112.8312       118.1764        1   2   4
     h3c       1.1006189       112.8307      -118.1760        1   2   4

 cartesian coordinates :

     c         .0000000    .0000000    .0000000
     o        1.4327551    .0000000    .0000000
     h        1.7523342    .9280008    .0000000
     h1c      -.3250634  -1.0510908    .0029782
     h2c      -.4271255    .4815878    .8929594
     h3c      -.4270502    .4764411   -.8955411


 cycle #    1, energy =  -114.7604335977      |delta E|      =   .1147604E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -114.7900764892      |delta E|      =   .2964289E-01
                                              max |delta P|  =   .1235255E-01
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -114.8009623613      |delta E|      =   .1088587E-01
                                              max |delta P|  =   .6166709E-02
                                              diis (error)   =   .2127814E-03

 cycle #    4, energy =  -114.8315934169      |delta E|      =   .3063106E-01
                                              max |delta P|  =   .1390921E-02
                                              diis (error)   =   .1669938E-04

 cycle #    5, energy =  -114.8316152880      |delta E|      =   .2187107E-04
                                              max |delta P|  =   .8852206E-03
                                              diis (error)   =   .2655467E-04

 cycle #    6, energy =  -114.8316203503      |delta E|      =   .5062246E-05
                                              max |delta P|  =   .9373949E-03
                                              diis (error)   =   .5158438E-05

 cycle #    7, energy =  -114.8316204862      |delta E|      =   .1359882E-06
                                              max |delta P|  =   .2074179E-03
                                              diis (error)   =   .5602162E-06

 cycle #    8, energy =  -114.8316207882      |delta E|      =   .3019192E-06
                                              max |delta P|  =   .7154290E-04
                                              diis (error)   =   .9411465E-07

 cycle #    9, energy =  -114.8316206525      |delta E|      =   .1356875E-06
                                              max |delta P|  =   .5825834E-04
                                              diis (error)   =   .4972629E-07

 cycle #   10, energy =  -114.8316207493      |delta E|      =   .9685897E-07
                                              max |delta P|  =   .3888253E-04
                                              diis (error)   =   .2438196E-07

 cycle #   11, energy =  -114.8316207210      |delta E|      =   .2836151E-07
                                              max |delta P|  =   .1688057E-04
                                              diis (error)   =   .9657886E-08

 cycle #   12, energy =  -114.8316207196      |delta E|      =   .1401588E-08
                                              max |delta P|  =   .1574376E-05
                                              diis (error)   =   .5590475E-10

 cycle #   13, energy =  -114.8316207225      |delta E|      =   .2902937E-08
                                              max |delta P|  =   .1133505E-05
                                              diis (error)   =   .1337307E-10

 cycle #   14, energy =  -114.8316207219      |delta E|      =   .5819061E-09
                                              max |delta P|  =   .2418191E-06
                                              diis (error)   =   .1326787E-11

 cycle #   15, energy =  -114.8316207219      |delta E|      =   .2239631E-10
                                              max |delta P|  =   .6585517E-07
                                              diis (error)   =   .4047304E-13

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

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

           gives :         total energy =     -115.7674135791


 gradient :

     c   
     o           1   -.0037603
     h           2    .0076107        1    .0018217
     h1c         1   -.0015127        2    .0029546        3   -.0001073
     h2c         1   -.0051013        2    .0022481        4   -.0007991
     h3c         1   -.0050366        2    .0023605        4    .0007511

   | gradient |    =   .2838656E-02
 maximum component =   .7610710E-02

 | displacement |  =   .1726035E-02 angstrom/atom
 maximum component =   .9686834E-02 angstrom





 geometry #    3

 z-matrix :

     c                                                        0   0   0
     o         1.4342871                                      1   0   0
     h          .9724912       108.7084                       2   1   0
     h1c       1.1012108       106.9091      -179.8491        1   2   3
     h2c       1.1049895       112.3403       118.5560        1   2   4
     h3c       1.1048034       112.3365      -118.5562        1   2   4

 cartesian coordinates :

     c         .0000000    .0000000    .0000000
     o        1.4342871    .0000000    .0000000
     h        1.7462146    .9211082    .0000000
     h1c      -.3202926  -1.0535987    .0027742
     h2c      -.4200138    .4909202    .8964304
     h3c      -.4198749    .4861280   -.8988744


 cycle #    1, energy =  -114.8519708464      |delta E|      =   .1148520E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -114.8431127728      |delta E|      =   .8858074E-02
                                              max |delta P|  =   .3259166E-02
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -114.8404176634      |delta E|      =   .2695109E-02
                                              max |delta P|  =   .2524276E-02
                                              diis (error)   =   .2185491E-04

 cycle #    4, energy =  -114.8316941018      |delta E|      =   .8723562E-02
                                              max |delta P|  =   .2804285E-03
                                              diis (error)   =   .8500889E-06

 cycle #    5, energy =  -114.8316951088      |delta E|      =   .1006930E-05
                                              max |delta P|  =   .1835788E-03
                                              diis (error)   =   .8573906E-06

 cycle #    6, energy =  -114.8316952949      |delta E|      =   .1861760E-06
                                              max |delta P|  =   .1449886E-03
                                              diis (error)   =   .8879305E-07

 cycle #    7, energy =  -114.8316954294      |delta E|      =   .1344991E-06
                                              max |delta P|  =   .4540344E-04
                                              diis (error)   =   .1694842E-07

 cycle #    8, energy =  -114.8316953793      |delta E|      =   .5016921E-07
                                              max |delta P|  =   .2470681E-04
                                              diis (error)   =   .2068399E-07

 cycle #    9, energy =  -114.8316953777      |delta E|      =   .1537813E-08
                                              max |delta P|  =   .2414639E-05
                                              diis (error)   =   .2269981E-09

 cycle #   10, energy =  -114.8316953796      |delta E|      =   .1918806E-08
                                              max |delta P|  =   .8296326E-06
                                              diis (error)   =   .3828308E-11

 cycle #   11, energy =  -114.8316953792      |delta E|      =   .4797869E-09
                                              max |delta P|  =   .2783590E-06
                                              diis (error)   =   .1452428E-11

 cycle #   12, energy =  -114.8316953791      |delta E|      =   .1918465E-10
                                              max |delta P|  =   .5221662E-07
                                              diis (error)   =   .4013765E-13

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

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

           gives :         total energy =     -115.7675409385


 gradient :

     c   
     o           1   -.0039654
     h           2   -.0007381        1    .0007366
     h1c         1   -.0004945        2    .0005339        3   -.0001089
     h2c         1   -.0024118        2    .0001104        4    .0005023
     h3c         1   -.0023637        2    .0002212        4   -.0005457

   | gradient |    =   .1061036E-02
 maximum component =   .3965385E-02

 | displacement |  =   .4169073E-03 angstrom/atom
 maximum component =   .2534600E-02 angstrom





 geometry #    4

 z-matrix :

     c                                                        0   0   0
     o         1.4368217                                      1   0   0
     h          .9719348       108.5383                       2   1   0
     h1c       1.1012604       106.7844      -179.8385        1   2   3
     h2c       1.1064824       112.2450       118.5865        1   2   4
     h3c       1.1062757       112.2351      -118.5852        1   2   4

 cartesian coordinates :

     c         .0000000    .0000000    .0000000
     o        1.4368217    .0000000    .0000000
     h        1.7458379    .9215021    .0000000
     h1c      -.3180119  -1.0543406    .0029715
     h2c      -.4188786    .4925634    .8979005
     h3c      -.4186238    .4874171   -.9005691


 cycle #    1, energy =  -114.8260452562      |delta E|      =   .1148260E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -114.8290839838      |delta E|      =   .3038728E-02
                                              max |delta P|  =   .7486070E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -114.8299133110      |delta E|      =   .8293272E-03
                                              max |delta P|  =   .4780693E-03
                                              diis (error)   =   .8031541E-06

 cycle #    4, energy =  -114.8316180135      |delta E|      =   .1704703E-02
                                              max |delta P|  =   .7240726E-04
                                              diis (error)   =   .3753035E-07

 cycle #    5, energy =  -114.8316180729      |delta E|      =   .5943917E-07
                                              max |delta P|  =   .3086636E-04
                                              diis (error)   =   .5690074E-07

 cycle #    6, energy =  -114.8316181236      |delta E|      =   .5066414E-07
                                              max |delta P|  =   .4871225E-04
                                              diis (error)   =   .2418480E-07

 cycle #    7, energy =  -114.8316181425      |delta E|      =   .1888566E-07
                                              max |delta P|  =   .3376971E-04
                                              diis (error)   =   .2319410E-08

 cycle #    8, energy =  -114.8316181464      |delta E|      =   .3934588E-08
                                              max |delta P|  =   .6059612E-05
                                              diis (error)   =   .1545046E-09

 cycle #    9, energy =  -114.8316181448      |delta E|      =   .1602302E-08
                                              max |delta P|  =   .2899092E-05
                                              diis (error)   =   .2812659E-09

 cycle #   10, energy =  -114.8316181434      |delta E|      =   .1392834E-08
                                              max |delta P|  =   .5859052E-06
                                              diis (error)   =   .6497254E-11

 cycle #   11, energy =  -114.8316181442      |delta E|      =   .7503331E-09
                                              max |delta P|  =   .1753812E-06
                                              diis (error)   =   .1121223E-11

 cycle #   12, energy =  -114.8316181441      |delta E|      =   .7906920E-10
                                              max |delta P|  =   .4337077E-07
                                              diis (error)   =   .8650626E-14

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

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

           gives :         total energy =     -115.7675407482


 gradient :

     c   
     o           1   -.0027568
     h           2   -.0013374        1    .0004070
     h1c         1   -.0003628        2    .0000391        3   -.0001110
     h2c         1   -.0014058        2   -.0001710        4    .0005975
     h3c         1   -.0013705        2   -.0000765        4   -.0006418

   | gradient |    =   .7731064E-03
 maximum component =   .2756770E-02

 | displacement |  =   .5218220E-03 angstrom/atom
 maximum component =   .4648926E-02 angstrom





 geometry #    5

 z-matrix :

     c                                                        0   0   0
     o         1.4414706                                      1   0   0
     h          .9729460       108.2687                       2   1   0
     h1c       1.1015126       106.6090      -179.8101        1   2   3
     h2c       1.1083363       112.1972       118.5303        1   2   4
     h3c       1.1080914       112.1727      -118.5246        1   2   4

 cartesian coordinates :

     c         .0000000    .0000000    .0000000
     o        1.4414706    .0000000    .0000000
     h        1.7464639    .9239064    .0000000
     h1c      -.3148549  -1.0555492    .0034985
     h2c      -.4187239    .4931210    .8999508
     h3c      -.4181939    .4870321   -.9032055


 cycle #    1, energy =  -114.8152286829      |delta E|      =   .1148152E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -114.8234944689      |delta E|      =   .8265786E-02
                                              max |delta P|  =   .1374425E-02
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -114.8258531377      |delta E|      =   .2358669E-02
                                              max |delta P|  =   .7201401E-03
                                              diis (error)   =   .1645280E-05

 cycle #    4, energy =  -114.8314573235      |delta E|      =   .5604186E-02
                                              max |delta P|  =   .7864211E-04
                                              diis (error)   =   .4851536E-07

 cycle #    5, energy =  -114.8314574295      |delta E|      =   .1059726E-06
                                              max |delta P|  =   .5353558E-04
                                              diis (error)   =   .9588901E-07

 cycle #    6, energy =  -114.8314574708      |delta E|      =   .4135168E-07
                                              max |delta P|  =   .4724039E-04
                                              diis (error)   =   .2998871E-07

 cycle #    7, energy =  -114.8314574669      |delta E|      =   .3953346E-08
                                              max |delta P|  =   .2804037E-04
                                              diis (error)   =   .5149773E-08

 cycle #    8, energy =  -114.8314574859      |delta E|      =   .1904036E-07
                                              max |delta P|  =   .1723140E-04
                                              diis (error)   =   .1028008E-08

 cycle #    9, energy =  -114.8314574705      |delta E|      =   .1535079E-07
                                              max |delta P|  =   .7029532E-05
                                              diis (error)   =   .3726938E-09

 cycle #   10, energy =  -114.8314574775      |delta E|      =   .6934499E-08
                                              max |delta P|  =   .3078103E-05
                                              diis (error)   =   .1522374E-09

 cycle #   11, energy =  -114.8314574766      |delta E|      =   .9214318E-09
                                              max |delta P|  =   .3457305E-06
                                              diis (error)   =   .3478551E-11

 cycle #   12, energy =  -114.8314574769      |delta E|      =   .2964669E-09
                                              max |delta P|  =   .1344700E-06
                                              diis (error)   =   .1792166E-12

 cycle #   13, energy =  -114.8314574767      |delta E|      =   .1467981E-09
                                              max |delta P|  =   .6040157E-07
                                              diis (error)   =   .1534997E-12

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

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

           gives :         total energy =     -115.7675171177


 gradient :

     c   
     o           1   -.0003221
     h           2   -.0005017        1    .0000060
     h1c         1   -.0001199        2   -.0002816        3   -.0001140
     h2c         1   -.0001156        2   -.0001276        4    .0003900
     h3c         1   -.0001018        2   -.0000759        4   -.0004375

   | gradient |    =   .2161435E-03
 maximum component =   .5016540E-03

 | displacement |  =   .1399072E-03 angstrom/atom
 maximum component =   .9303362E-03 angstrom





 geometry #    6

 z-matrix :

     c                                                        0   0   0
     o         1.4420818                                      1   0   0
     h          .9734373       108.2451                       2   1   0
     h1c       1.1016913       106.6052      -179.7993        1   2   3
     h2c       1.1083999       112.2282       118.4876        1   2   4
     h3c       1.1081450       112.1979      -118.4804        1   2   4

 cartesian coordinates :

     c         .0000000    .0000000    .0000000
     o        1.4420818    .0000000    .0000000
     h        1.7468481    .9244987    .0000000
     h1c      -.3148357  -1.0557407    .0036978
     h2c      -.4193042    .4925392    .9000775
     h3c      -.4186653    .4861017   -.9035541


 cycle #    1, energy =  -114.8279327889      |delta E|      =   .1148279E+03
                                              max |delta P|  =   .0000000E+00
                                              diis (error)   =   .0000000E+00

 cycle #    2, energy =  -114.8296233261      |delta E|      =   .1690537E-02
                                              max |delta P|  =   .2242122E-03
                                              diis (error)   =   .0000000E+00

 cycle #    3, energy =  -114.8301338779      |delta E|      =   .5105517E-03
                                              max |delta P|  =   .1351447E-03
                                              diis (error)   =   .8290145E-07

 cycle #    4, energy =  -114.8314360302      |delta E|      =   .1302152E-02
                                              max |delta P|  =   .1847934E-04
                                              diis (error)   =   .2537784E-08

 cycle #    5, energy =  -114.8314360325      |delta E|      =   .2321826E-08
                                              max |delta P|  =   .5975939E-05
                                              diis (error)   =   .3077362E-08

 cycle #    6, energy =  -114.8314360336      |delta E|      =   .1163727E-08
                                              max |delta P|  =   .1073689E-04
                                              diis (error)   =   .1317483E-08

 cycle #    7, energy =  -114.8314360277      |delta E|      =   .5960260E-08
                                              max |delta P|  =   .3537790E-05
                                              diis (error)   =   .6597518E-10

 cycle #    8, energy =  -114.8314360291      |delta E|      =   .1400338E-08
                                              max |delta P|  =   .2285177E-05
                                              diis (error)   =   .3773565E-10

 cycle #    9, energy =  -114.8314360303      |delta E|      =   .1200760E-08
                                              max |delta P|  =   .9685834E-06
                                              diis (error)   =   .1657830E-10

 cycle #   10, energy =  -114.8314360287      |delta E|      =   .1567287E-08
                                              max |delta P|  =   .4916463E-06
                                              diis (error)   =   .6592356E-11

 cycle #   11, energy =  -114.8314360295      |delta E|      =   .7731842E-09
                                              max |delta P|  =   .2159554E-06
                                              diis (error)   =   .6711685E-12

 cycle #   12, energy =  -114.8314360293      |delta E|      =   .1690807E-09
                                              max |delta P|  =   .6755020E-07
                                              diis (error)   =   .1293502E-12

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

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

           gives :         total energy =     -115.7675127011


 gradient :

     c   
     o           1    .0000815
     h           2   -.0000533        1    .0000079
     h1c         1   -.0000261        2   -.0001402        3   -.0001137
     h2c         1   -.0000554        2    .0000370        4    .0002356
     h3c         1   -.0000469        2    .0000698        4   -.0002847

   | gradient |    =   .9600205E-04
 maximum component =   .2847404E-03

 | displacement |  =   .5591553E-04 angstrom/atom
 maximum component =   .4975361E-03 angstrom


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

 distance matrix in angstroms : 

                1 c        2 o        3 h        4 h1c      5 h2c      6 h3c 

     1 c       .000000   1.442091   1.976515   1.101799   1.108406   1.108143
     2 o      1.442091    .000000    .973558   2.049911   2.125663   2.125029
     3 h      1.976515    .973558    .000000   2.858945   2.385550   2.387492
     4 h1c    1.101799   2.049911   2.858945    .000000   1.791866   1.791762
     5 h2c    1.108406   2.125663   2.385550   1.791866    .000000   1.803792
     6 h3c    1.108143   2.125029   2.387492   1.791762   1.803792    .000000


 number of points used to fit esp =   1552

 the esp fitted charge on atom #   1 =   .08567
 the esp fitted charge on atom #   2 =  -.63054
 the esp fitted charge on atom #   3 =   .41389
 the esp fitted charge on atom #   4 =   .08852
 the esp fitted charge on atom #   5 =   .02095
 the esp fitted charge on atom #   6 =   .02150


 dipole moment from point charges =    1.8596 debyes


 kohn-sham orbitals : 

 spin alpha orbital #    1,  eigenvalue =   -506.37150 eV,  occupancy = 1.0000
 spin alpha orbital #    2,  eigenvalue =   -267.36273 eV,  occupancy = 1.0000
 spin alpha orbital #    3,  eigenvalue =    -25.07434 eV,  occupancy = 1.0000
 spin alpha orbital #    4,  eigenvalue =    -16.70842 eV,  occupancy = 1.0000
 spin alpha orbital #    5,  eigenvalue =    -12.45731 eV,  occupancy = 1.0000
 spin alpha orbital #    6,  eigenvalue =    -10.59222 eV,  occupancy = 1.0000
 spin alpha orbital #    7,  eigenvalue =    -10.33139 eV,  occupancy = 1.0000
 spin alpha orbital #    8,  eigenvalue =     -7.94123 eV,  occupancy = 1.0000
 spin alpha orbital #    9,  eigenvalue =     -6.26189 eV,  occupancy = 1.0000
 spin alpha orbital #   10,  eigenvalue =       .57626 eV,  occupancy =  .0000
 spin alpha orbital #   11,  eigenvalue =      2.01035 eV,  occupancy =  .0000
 spin alpha orbital #   12,  eigenvalue =      3.01802 eV,  occupancy =  .0000
 spin alpha orbital #   13,  eigenvalue =      3.70468 eV,  occupancy =  .0000
 spin alpha orbital #   14,  eigenvalue =      4.10971 eV,  occupancy =  .0000

 spin beta orbital #     1,  eigenvalue =   -506.37150 eV,  occupancy = 1.0000
 spin beta orbital #     2,  eigenvalue =   -267.36273 eV,  occupancy = 1.0000
 spin beta orbital #     3,  eigenvalue =    -25.07434 eV,  occupancy = 1.0000
 spin beta orbital #     4,  eigenvalue =    -16.70842 eV,  occupancy = 1.0000
 spin beta orbital #     5,  eigenvalue =    -12.45731 eV,  occupancy = 1.0000
 spin beta orbital #     6,  eigenvalue =    -10.59222 eV,  occupancy = 1.0000
 spin beta orbital #     7,  eigenvalue =    -10.33139 eV,  occupancy = 1.0000
 spin beta orbital #     8,  eigenvalue =     -7.94123 eV,  occupancy = 1.0000
 spin beta orbital #     9,  eigenvalue =     -6.26189 eV,  occupancy = 1.0000
 spin beta orbital #    10,  eigenvalue =       .57626 eV,  occupancy =  .0000
 spin beta orbital #    11,  eigenvalue =      2.01035 eV,  occupancy =  .0000
 spin beta orbital #    12,  eigenvalue =      3.01802 eV,  occupancy =  .0000
 spin beta orbital #    13,  eigenvalue =      3.70468 eV,  occupancy =  .0000
 spin beta orbital #    14,  eigenvalue =      4.10971 eV,  occupancy =  .0000




 dipole moment :                 atomic units               debyes

                      x-axis :     -.435220               -1.106227
                      y-axis :      .601249                1.528234
                      z-axis :     -.000519                -.001319

                      total  :      .742238                1.886594

