SCF convergence issue
Clicked A Few Times
10:35:20 AM PDT - Sun, Sep 6th 2015
I am having trouble running several molecules at the HF level using cc-pVTZ basis set. The HF level using cc-pVDZ basis set is running just fine, and I use those results as the starting point for the cc-pVTZ calculations but the SCF won't converge at 200 iterations. Now, I was able to take the results from the cc-pVDZ basis set calculation as a starting point for a DFT calculation with cc-pVTZ basis set, and that ran just fine.
I have tried using the stepper algorithm, turning off the symmetry and automatic Z-matrix, disabling the Newton-Raphson until the maximum value of the orbital gradient (twice the largest off-diagonal Fock matrix element) is less than 0.01 and 0.001, and level shifting by 0.2 and level shifting by 0.2 only until the maximum element of the gradient falls below 0.001. All to no avail.
If there are any suggestions, that do not include increasing the SCF max iterations, it would be much appreciated.

Clicked A Few Times
10:43:17 AM PDT - Sun, Sep 6th 2015
I can only seem to post pieces of the input/output at a time...

argument 1 = nwch.nw



======================== echo of input deck ========================
scratch_dir /scratch/wardce01
Title "dioxetane_R_SR_1295_9s_15_HF-TZ-opt-2"

Start dioxetane_R_SR_1295_9s_15_HF-TZ-opt-2

echo

Memory 200 mw

charge 0

geometry noautosym noautoz units angstrom
N     1.35034     0.316493     -1.48320

C     0.755821     -0.901158     -1.07358

C     0.455453     -2.00724     -1.83380

H     0.721591     -2.05972     -2.88101

C     -0.207465     -3.08220     -1.23328

H     -0.435153     -3.94694     -1.83718

C     -0.566570     -3.03734     0.105361

O     -1.21005     -4.02516     0.767250

C     -0.257056     -1.90610     0.867316

H     -0.530552     -1.89639     1.91300

C     0.400952     -0.855970     0.273371

C     0.895834     0.448054     0.865073

C     -1.52699     -5.21327     0.101085

H     -2.01818     -5.85044     0.831656

H     -0.630955     -5.71868     -0.267187

H     -2.21053     -5.03674     -0.733122

C     1.70325     1.02999     -0.299096

O     2.87472     0.584356     0.378269

H     1.74237     2.10326     -0.456297

H     2.07924     0.245255     -2.16835

O     2.13992     0.268657     1.54877

C     -0.0799165     1.27784     1.67523

H     -0.310678     0.730071     2.59357

C     -1.38856     1.60523     0.954564

H     0.416906     2.20133     1.97421

H     -2.01242     2.19567     1.61990

H     -1.93002     0.691462     0.712226

N     -1.21431     2.36062     -0.271339

H     -1.06458     1.86565     -1.12418

C     -1.19504     3.71696     -0.288277

C     -0.973048     4.34888     -1.64431

O     -1.32447     4.37640     0.705112

H     -1.32547     3.72297     -2.46423

H     0.0962367     4.52724     -1.77775

H     -1.48096     5.31007     -1.66671
end

ecce_print /home/wardce01/nwchem_run/Melatonin_Kladna_gas/Melatonin_Kladna_gas_1/HF-TZ-opt/dioxetane_R_SR_1295_9s_15_HF-TZ-opt-5/ecce.out

basis "ao basis" spherical print
H S
   33.870000000000     0.006068000000

    5.095000000000     0.045308000000

    1.159000000000     0.202822000000
H S
    0.325800000000     1.000000000000
H S
    0.102700000000     1.000000000000
H P
    1.407000000000     1.000000000000
H P
    0.388000000000     1.000000000000
H D
    1.057000000000     1.000000000000
O S
15330.000000000000     0.000508000000    -0.000115000000

 2299.000000000000     0.003929000000    -0.000895000000

  522.400000000000     0.020243000000    -0.004636000000

  147.300000000000     0.079181000000    -0.018724000000

   47.550000000000     0.230687000000    -0.058463000000

   16.760000000000     0.433118000000    -0.136463000000

    6.207000000000     0.350260000000    -0.175740000000

    0.688200000000    -0.008154000000     0.603418000000
O S
    1.752000000000     1.000000000000
O S
    0.238400000000     1.000000000000
O P
   34.460000000000     0.015928000000

    7.749000000000     0.099740000000

    2.280000000000     0.310492000000
O P
    0.715600000000     1.000000000000
O P
    0.214000000000     1.000000000000
O D
    2.314000000000     1.000000000000
O D
    0.645000000000     1.000000000000
O F
    1.428000000000     1.000000000000
N S
11420.000000000000     0.000523000000    -0.000115000000

 1712.000000000000     0.004045000000    -0.000895000000

  389.300000000000     0.020775000000    -0.004624000000

  110.000000000000     0.080727000000    -0.018528000000

   35.570000000000     0.233074000000    -0.057339000000

   12.540000000000     0.433501000000    -0.132076000000

    4.644000000000     0.347472000000    -0.172510000000

    0.511800000000    -0.008508000000     0.599944000000
N S
    1.293000000000     1.000000000000
N S
    0.178700000000     1.000000000000
N P
   26.630000000000     0.014670000000

    5.948000000000     0.091764000000

    1.742000000000     0.298683000000
N P
    0.555000000000     1.000000000000
N P
    0.172500000000     1.000000000000
N D
    1.654000000000     1.000000000000
N D
    0.469000000000     1.000000000000
N F
    1.093000000000     1.000000000000
C S
 8236.000000000000     0.000531000000    -0.000113000000

 1235.000000000000     0.004108000000    -0.000878000000

  280.800000000000     0.021087000000    -0.004540000000

   79.270000000000     0.081853000000    -0.018133000000

   25.590000000000     0.234817000000    -0.055760000000

    8.997000000000     0.434401000000    -0.126895000000

    3.319000000000     0.346129000000    -0.170352000000

    0.364300000000    -0.008983000000     0.598684000000
C S
    0.905900000000     1.000000000000
C S
    0.128500000000     1.000000000000
C P
   18.710000000000     0.014031000000

    4.133000000000     0.086866000000

    1.200000000000     0.290216000000
C P
    0.382700000000     1.000000000000
C P
    0.120900000000     1.000000000000
C D
    1.097000000000     1.000000000000
C D
    0.318000000000     1.000000000000
C F
    0.761000000000     1.000000000000
END

scf
 RHF

 direct

 nopen 0

 maxiter 200
end

driver
 default

 maxiter 100
end

task scf optimize
====================================================================

Clicked A Few Times
10:49:21 AM PDT - Sun, Sep 6th 2015
Job information
          ---------------



   hostname        = c01.etsu.edu

   program         = /opt/nwchem/bin/nwchem

   date            = Wed Aug 26 16:34:31 2015



   compiled        = Fri_Dec_12_17:21:39_2014

   source          = /home/skirkby/nwchem-6.5

   nwchem branch   = 6.5

   nwchem revision = 26243

   ga revision     = 10506

   input           = nwch.nw

   prefix          = dioxetane_R_SR_1295_9s_15_HF-TZ-opt-2.

   data base       = ./dioxetane_R_SR_1295_9s_15_HF-TZ-opt-2.db

   status          = startup

   nproc           =       12

   time left       =     -1s





          Memory information

          ------------------



   heap     =   52428794 doubles =    400.0 Mbytes

   stack    =   52428799 doubles =    400.0 Mbytes

   global   =  104857600 doubles =    800.0 Mbytes (distinct from heap & stack)

   total    =  209715193 doubles =   1600.0 Mbytes

   verify   = yes

   hardfail = no 




          Directory information

          ---------------------



 0 permanent = .

 0 scratch   = /scratch/wardce01






                               NWChem Input Module

                               -------------------




                      dioxetane_R_SR_1295_9s_15_HF-TZ-opt-2

                      -------------------------------------



Scaling coordinates for geometry "geometry" by  1.889725989

(inverse scale =  0.529177249)





                            Geometry "geometry" -> ""

                            -------------------------



Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)



 No.       Tag          Charge          X              Y              Z

---- ---------------- ---------- -------------- -------------- --------------

   1 N                    7.0000     1.35033998     0.31649344    -1.48319945

   2 C                    6.0000     0.75582098    -0.90115756    -1.07357945

   3 C                    6.0000     0.45545298    -2.00723956    -1.83379945

   4 H                    1.0000     0.72159098    -2.05971956    -2.88100945

   5 C                    6.0000    -0.20746502    -3.08219956    -1.23327945

   6 H                    1.0000    -0.43515302    -3.94693956    -1.83717945

   7 C                    6.0000    -0.56657002    -3.03733956     0.10536155

   8 O                    8.0000    -1.21005002    -4.02515956     0.76725055

   9 C                    6.0000    -0.25705602    -1.90609956     0.86731655

  10 H                    1.0000    -0.53055202    -1.89638956     1.91300055

  11 C                    6.0000     0.40095198    -0.85596956     0.27337155

  12 C                    6.0000     0.89583398     0.44805444     0.86507355

  13 C                    6.0000    -1.52699002    -5.21326956     0.10108555

  14 H                    1.0000    -2.01818002    -5.85043956     0.83165655

  15 H                    1.0000    -0.63095502    -5.71867956    -0.26718645

  16 H                    1.0000    -2.21053002    -5.03673956    -0.73312145

  17 C                    6.0000     1.70324998     1.02999044    -0.29909545

  18 O                    8.0000     2.87471998     0.58435644     0.37826955

  19 H                    1.0000     1.74236998     2.10326044    -0.45629645

  20 H                    1.0000     2.07923998     0.24525544    -2.16834945

  21 O                    8.0000     2.13991998     0.26865744     1.54877055

  22 C                    6.0000    -0.07991652     1.27784044     1.67523055

  23 H                    1.0000    -0.31067802     0.73007144     2.59357055

  24 C                    6.0000    -1.38856002     1.60523044     0.95456455

  25 H                    1.0000     0.41690598     2.20133044     1.97421055

  26 H                    1.0000    -2.01242002     2.19567044     1.61990055

  27 H                    1.0000    -1.93002002     0.69146244     0.71222655

  28 N                    7.0000    -1.21431002     2.36062044    -0.27133845

  29 H                    1.0000    -1.06458002     1.86565044    -1.12417945

  30 C                    6.0000    -1.19504002     3.71696044    -0.28827645

  31 C                    6.0000    -0.97304802     4.34888044    -1.64430945

  32 O                    8.0000    -1.32447002     4.37640044     0.70511255

  33 H                    1.0000    -1.32547002     3.72297044    -2.46422945

  34 H                    1.0000     0.09623668     4.52724044    -1.77774945

  35 H                    1.0000    -1.48096002     5.31007044    -1.66670945



     Atomic Mass 

     ----------- 



     N                 14.003070

     C                 12.000000

     H                  1.007825

     O                 15.994910




Effective nuclear repulsion energy (a.u.)    1492.5417539352



           Nuclear Dipole moment (a.u.) 

           ----------------------------

       X                 Y               Z

---------------- ---------------- ----------------

   -0.0000000000    -0.0000000000     0.0000000000




           XYZ format geometry

           -------------------

   35

geometry

N                     1.35033998     0.31649344    -1.48319945

C                     0.75582098    -0.90115756    -1.07357945

C                     0.45545298    -2.00723956    -1.83379945

H                     0.72159098    -2.05971956    -2.88100945

C                    -0.20746502    -3.08219956    -1.23327945

H                    -0.43515302    -3.94693956    -1.83717945

C                    -0.56657002    -3.03733956     0.10536155

O                    -1.21005002    -4.02515956     0.76725055

C                    -0.25705602    -1.90609956     0.86731655

H                    -0.53055202    -1.89638956     1.91300055

C                     0.40095198    -0.85596956     0.27337155

C                     0.89583398     0.44805444     0.86507355

C                    -1.52699002    -5.21326956     0.10108555

H                    -2.01818002    -5.85043956     0.83165655

H                    -0.63095502    -5.71867956    -0.26718645

H                    -2.21053002    -5.03673956    -0.73312145

C                     1.70324998     1.02999044    -0.29909545

O                     2.87471998     0.58435644     0.37826955

H                     1.74236998     2.10326044    -0.45629645

H                     2.07923998     0.24525544    -2.16834945

O                     2.13991998     0.26865744     1.54877055

C                    -0.07991652     1.27784044     1.67523055

H                    -0.31067802     0.73007144     2.59357055

C                    -1.38856002     1.60523044     0.95456455

H                     0.41690598     2.20133044     1.97421055

H                    -2.01242002     2.19567044     1.61990055

H                    -1.93002002     0.69146244     0.71222655

N                    -1.21431002     2.36062044    -0.27133845

H                    -1.06458002     1.86565044    -1.12417945

C                    -1.19504002     3.71696044    -0.28827645

C                    -0.97304802     4.34888044    -1.64430945

O                    -1.32447002     4.37640044     0.70511255

H                    -1.32547002     3.72297044    -2.46422945

H                     0.09623668     4.52724044    -1.77774945

H                    -1.48096002     5.31007044    -1.66670945



==============================================================================

Clicked A Few Times
10:50:43 AM PDT - Sun, Sep 6th 2015
internuclear distances
------------------------------------------------------------------------------

      center one      |      center two      | atomic units |  angstroms

------------------------------------------------------------------------------

   2 C                |   1 N                |     2.67509  |     1.41560

   3 C                |   2 C                |     2.59902  |     1.37534

   4 H                |   3 C                |     2.04425  |     1.08177

   5 C                |   3 C                |     2.64266  |     1.39844

   6 H                |   5 C                |     2.03908  |     1.07903

   7 C                |   5 C                |     2.62048  |     1.38670

   8 O                |   7 C                |     2.55494  |     1.35202

   9 C                |   7 C                |     2.64297  |     1.39860

  10 H                |   9 C                |     2.04261  |     1.08090

  11 C                |   2 C                |     2.63361  |     1.39365

  11 C                |   9 C                |     2.59693  |     1.37423

  12 C                |  11 C                |     2.86311  |     1.51509

  13 C                |   8 O                |     2.64280  |     1.39851

  14 H                |  13 C                |     2.05363  |     1.08673

  15 H                |  13 C                |     2.06486  |     1.09268

  16 H                |  13 C                |     2.06516  |     1.09284

  17 C                |   1 N                |     2.69624  |     1.42679

  17 C                |  12 C                |     2.89434  |     1.53162

  18 O                |  17 C                |     2.69228  |     1.42469

  19 H                |  17 C                |     2.05116  |     1.08543

  20 H                |   1 N                |     1.89520  |     1.00290

  21 O                |  12 C                |     2.70394  |     1.43087

  21 O                |  18 O                |     2.67893  |     1.41763

  22 C                |  12 C                |     2.86403  |     1.51558

  23 H                |  22 C                |     2.06720  |     1.09392

  24 C                |  22 C                |     2.89016  |     1.52941

  25 H                |  22 C                |     2.06063  |     1.09044

  26 H                |  24 C                |     2.05320  |     1.08650

  27 H                |  24 C                |     2.05874  |     1.08944

  28 N                |  24 C                |     2.74096  |     1.45045

  29 H                |  28 N                |     1.88476  |     0.99737

  30 C                |  28 N                |     2.56357  |     1.35658

  31 C                |  30 C                |     2.85807  |     1.51242

  32 O                |  30 C                |     2.26644  |     1.19935

  33 H                |  31 C                |     2.05992  |     1.09006

  34 H                |  31 C                |     2.06403  |     1.09224

  35 H                |  31 C                |     2.05482  |     1.08736

------------------------------------------------------------------------------

                        number of included internuclear distances:         37

==============================================================================

Clicked A Few Times
10:52:14 AM PDT - Sun, Sep 6th 2015
I've decided to skip some sections....

                          NWChem Geometry Optimization

                          ----------------------------






                      dioxetane_R_SR_1295_9s_15_HF-TZ-opt-2




maximum gradient threshold         (gmax) =   0.000450

rms gradient threshold             (grms) =   0.000300

maximum cartesian step threshold   (xmax) =   0.001800

rms cartesian step threshold       (xrms) =   0.001200

fixed trust radius                (trust) =   0.300000

maximum step size to saddle      (sadstp) =   0.100000

energy precision                  (eprec) =   1.0D-07

maximum number of steps          (nptopt) =  100

initial hessian option           (inhess) =    0

line search option               (linopt) =    1

hessian update option            (modupd) =    1

saddle point option              (modsad) =    0

initial eigen-mode to follow     (moddir) =    0

initial variable to follow       (vardir) =    0

follow first negative mode     (firstneg) =    T

apply conjugacy                    (opcg) =    F

source of zmatrix                         =

Clicked A Few Times
10:54:10 AM PDT - Sun, Sep 6th 2015 

        Quadratically convergent ROHF



Convergence threshold     :          1.000E-04

Maximum no. of iterations :          200

Final Fock-matrix accuracy:          1.000E-07

----------------------------------------------




             iter       energy          gnorm     gmax       time

            ----- ------------------- --------- --------- --------

                1     -910.1445749954  1.44D-01  1.02D-02  70113.4

                2     -910.1461767862  8.73D-03  6.99D-04  70728.2

                3     -910.1461843584  1.52D-03  9.20D-05  72199.4

                4     -910.1461844634  7.18D-04  4.66D-05  73578.9

                5     -910.1461844635  5.86D-04  4.24D-05  74547.5

                6     -910.1461843982  4.33D-04  2.40D-05  75505.2

                7     -910.1461843918  3.67D-04  2.18D-05  76439.7

                8     -910.1461844107  3.48D-04  2.36D-05  77350.0

                9     -910.1461844179  3.52D-04  2.72D-05  78287.3

               10     -910.1461844187  2.84D-04  1.69D-05  79021.4

               11     -910.1461844261  2.32D-04  1.76D-05  80173.2

               12     -910.1461843772  2.63D-04  1.31D-05  80895.4

               13     -910.1461843861  2.85D-04  1.63D-05  81581.1

               14     -910.1461843581  2.35D-04  1.68D-05  82728.4

               15     -910.1461843618  2.85D-04  2.06D-05  83450.2

               16     -910.1461843828  2.47D-04  1.40D-05  84594.4

               17     -910.1461843925  1.94D-04  1.79D-05  85970.2

               18     -910.1461843689  1.77D-04  1.50D-05  87332.2

               19     -910.1461843838  1.53D-04  1.41D-05  88257.8

               20     -910.1461843767  2.42D-04  1.64D-05  90939.9

               21     -910.1461843823  1.59D-04  1.19D-05  93193.2

               22     -910.1461843802  1.83D-04  1.19D-05  95180.8

               23     -910.1461843634  1.97D-04  1.33D-05  96758.5

               24     -910.1461843548  1.79D-04  1.26D-05  98322.6

               25     -910.1461843872  1.55D-04  8.91D-06 100551.3

               26     -910.1461843855  1.26D-04  6.36D-06 102342.2

               27     -910.1461843700  1.31D-04  7.85D-06 103716.6

               28     -910.1461843550  2.08D-04  1.54D-05 106369.7

               29     -910.1461843544  1.80D-04  9.77D-06 109469.3

               30     -910.1461844005  1.94D-04  1.16D-05 111052.9

               31     -910.1461843783  1.89D-04  1.47D-05 111979.7

               32     -910.1461843677  1.41D-04  1.05D-05 114424.3

               33     -910.1461843639  1.53D-04  1.29D-05 118177.2

               34     -910.1461843580  1.78D-04  1.38D-05 121060.7

               35     -910.1461844023  1.84D-04  1.23D-05 121980.9

               36     -910.1461843519  1.47D-04  8.53D-06 124240.3

               37     -910.1461844106  2.16D-04  1.75D-05 128660.4

               38     -910.1461843391  2.14D-04  1.46D-05 133091.4

               39     -910.1461843730  1.35D-04  7.21D-06 135753.0

               40     -910.1461844034  1.81D-04  1.27D-05 137558.8

               41     -910.1461843615  1.26D-04  7.93D-06 139793.8

               42     -910.1461843664  1.45D-04  9.15D-06 142847.2

               43     -910.1461844011  1.74D-04  1.30D-05 145963.6

               44     -910.1461843442  2.00D-04  1.47D-05 149083.4

               45     -910.1461843957  1.53D-04  1.12D-05 151745.5

               46     -910.1461843775  2.12D-04  1.03D-05 152878.4

               47     -910.1461843795  2.61D-04  1.29D-05 154901.1

               48     -910.1461843442  2.52D-04  1.85D-05 156281.4

               49     -910.1461844243  1.99D-04  1.43D-05 157434.2

               50     -910.1461843688  2.28D-04  1.43D-05 159032.3

               51     -910.1461843689  2.41D-04  1.43D-05 160376.3

               52     -910.1461843855  2.25D-04  1.50D-05 161091.0

               53     -910.1461843843  2.50D-04  1.49D-05 162232.0

               54     -910.1461843829  1.58D-04  8.05D-06 163166.1

               55     -910.1461843461  1.94D-04  1.08D-05 166047.3

               56     -910.1461843576  1.53D-04  8.67D-06 169150.5

               57     -910.1461843997  2.72D-04  1.59D-05 173554.5

               58     -910.1461844184  2.12D-04  1.25D-05 175131.8

               59     -910.1461843434  2.10D-04  1.38D-05 176469.8

               60     -910.1461843263  1.96D-04  1.10D-05 178483.8

               61     -910.1461843958  1.94D-04  1.50D-05 179620.0

               62     -910.1461843801  1.55D-04  7.64D-06 182981.0

               63     -910.1461843312  2.12D-04  1.68D-05 184795.9

               64     -910.1461843656  1.53D-04  9.11D-06 187025.1

               65     -910.1461843993  1.82D-04  1.48D-05 189063.8

               66     -910.1461843458  1.71D-04  1.30D-05 191981.5

               67     -910.1461844031  1.55D-04  1.09D-05 194651.8

               68     -910.1461843182  2.91D-04  2.93D-05 199099.4

               69     -910.1461843986  2.47D-04  1.72D-05 199831.0

               70     -910.1461843959  2.30D-04  1.58D-05 200999.3

               71     -910.1461843821  1.71D-04  1.44D-05 201929.8

               72     -910.1461843490  1.89D-04  1.46D-05 203688.7

               73     -910.1461843826  1.94D-04  1.43D-05 205734.1

               74     -910.1461843839  1.32D-04  1.17D-05 207742.8

               75     -910.1461843502  1.68D-04  1.14D-05 209524.4

               76     -910.1461843850  1.66D-04  1.43D-05 211986.8

               77     -910.1461843423  2.29D-04  1.91D-05 216378.6

               78     -910.1461844049  1.80D-04  9.58D-06 217524.8

               79     -910.1461844243  2.24D-04  1.61D-05 218903.0

               80     -910.1461843444  2.25D-04  1.17D-05 219600.6

               81     -910.1461843797  1.69D-04  1.01D-05 220971.8

               82     -910.1461843209  2.17D-04  1.85D-05 223011.7

               83     -910.1461843863  2.23D-04  1.24D-05 224171.2

               84     -910.1461843726  1.90D-04  1.08D-05 225114.4

               85     -910.1461843867  2.08D-04  1.65D-05 227366.4

               86     -910.1461843242  1.90D-04  1.07D-05 230040.2

               87     -910.1461843915  1.66D-04  1.02D-05 231826.3

               88     -910.1461843784  1.36D-04  7.45D-06 233430.2

               89     -910.1461843529  2.01D-04  1.46D-05 234801.5

               90     -910.1461844106  1.99D-04  1.83D-05 239230.7

               91     -910.1461843815  1.75D-04  9.06D-06 242991.5

               92     -910.1461843909  1.45D-04  1.02D-05 245658.0

               93     -910.1461843561  1.60D-04  1.04D-05 247674.5

               94     -910.1461843684  1.27D-04  6.75D-06 251399.9

               95     -910.1461843802  2.34D-04  1.49D-05 255826.9

               96     -910.1461844287  4.09D-04  2.73D-05 260267.3

               97     -910.1461843296  3.17D-04  2.51D-05 261181.4

               98     -910.1461843919  3.14D-04  1.74D-05 261903.7

               99     -910.1461843820  3.19D-04  1.70D-05 262845.6

              100     -910.1461843856  3.72D-04  3.07D-05 263580.9

Clicked A Few Times
10:54:53 AM PDT - Sun, Sep 6th 2015
101 -910.1461843855 2.37D-04 1.79D-05 264519.3
              102     -910.1461843490  2.54D-04  1.99D-05 265676.9

              103     -910.1461843812  2.56D-04  1.67D-05 266392.4

              104     -910.1461843444  1.89D-04  1.41D-05 267761.1

              105     -910.1461843961  1.96D-04  1.18D-05 269118.3

              106     -910.1461843636  2.01D-04  1.25D-05 270700.3

              107     -910.1461843921  2.21D-04  1.36D-05 271422.1

              108     -910.1461843579  2.13D-04  1.24D-05 272762.5

              109     -910.1461843933  2.21D-04  1.67D-05 274364.1

              110     -910.1461843774  2.02D-04  1.20D-05 275044.3

              111     -910.1461843464  2.30D-04  1.40D-05 276189.5

              112     -910.1461843569  1.92D-04  1.08D-05 277564.5

              113     -910.1461843707  2.36D-04  1.73D-05 278713.7

              114     -910.1461843940  2.21D-04  1.34D-05 279858.9

              115     -910.1461843767  2.26D-04  1.45D-05 281228.7

              116     -910.1461843369  2.17D-04  1.10D-05 282823.2

              117     -910.1461844058  1.97D-04  1.51D-05 284184.5

              118     -910.1461843799  1.78D-04  9.10D-06 285535.1

              119     -910.1461843465  2.30D-04  1.55D-05 286696.3

              120     -910.1461843724  2.19D-04  1.44D-05 287857.3

              121     -910.1461844080  1.96D-04  1.61D-05 289211.8

              122     -910.1461844059  1.59D-04  1.03D-05 290812.5

              123     -910.1461843434  1.81D-04  8.70D-06 293691.9

              124     -910.1461843714  1.51D-04  1.10D-05 295065.7

              125     -910.1461843766  2.10D-04  1.22D-05 299524.0

              126     -910.1461844116  1.76D-04  1.46D-05 300667.6

              127     -910.1461843740  1.74D-04  1.02D-05 302455.3

              128     -910.1461844145  5.16D-04  4.00D-05 306817.7

              129     -910.1461843425  2.68D-04  1.79D-05 307731.9

              130     -910.1461843510  2.36D-04  1.70D-05 308893.9

              131     -910.1461843724  2.43D-04  1.69D-05 309613.7

              132     -910.1461843641  1.98D-04  1.13D-05 310767.8

              133     -910.1461844011  2.32D-04  1.80D-05 311920.8

              134     -910.1461843880  1.69D-04  1.08D-05 313916.3

              135     -910.1461843955  1.86D-04  1.20D-05 316143.1

              136     -910.1461843835  1.40D-04  1.07D-05 318168.7

              137     -910.1461843992  2.38D-04  1.26D-05 320608.1

              138     -910.1461843902  2.73D-04  1.68D-05 321318.2

              139     -910.1461843371  2.50D-04  1.75D-05 322470.8

              140     -910.1461843433  2.49D-04  1.89D-05 323166.3

              141     -910.1461843629  2.23D-04  1.62D-05 324532.6

              142     -910.1461844320  2.45D-04  2.00D-05 325896.3

              143     -910.1461843476  2.29D-04  1.60D-05 327271.5

              144     -910.1461844036  2.35D-04  1.49D-05 329527.3

              145     -910.1461843954  2.43D-04  1.41D-05 330248.4

              146     -910.1461843526  2.16D-04  1.43D-05 331851.9

              147     -910.1461843561  2.54D-04  1.64D-05 332568.9

              148     -910.1461843771  1.98D-04  1.30D-05 333735.9

              149     -910.1461843398  1.99D-04  1.21D-05 335315.8

              150     -910.1461843767  1.46D-04  6.94D-06 338161.3

              151     -910.1461843988  2.24D-04  1.76D-05 339525.1

              152     -910.1461843740  2.15D-04  1.43D-05 341105.9

              153     -910.1461843652  2.11D-04  1.55D-05 342021.7

              154     -910.1461843488  2.03D-04  1.07D-05 344727.6

              155     -910.1461843781  1.79D-04  1.18D-05 346099.0

              156     -910.1461843828  1.85D-04  1.07D-05 347665.7

              157     -910.1461843519  2.10D-04  1.28D-05 349930.1

              158     -910.1461843614  2.04D-04  1.36D-05 351091.5

              159     -910.1461843712  2.20D-04  1.54D-05 352676.4

              160     -910.1461844146  2.34D-04  1.70D-05 354273.6

              161     -910.1461843832  2.18D-04  1.47D-05 354983.7

              162     -910.1461843515  2.18D-04  1.32D-05 356368.5

              163     -910.1461843573  2.56D-04  1.34D-05 357067.0

              164     -910.1461843674  1.74D-04  1.17D-05 358230.0

              165     -910.1461843956  1.38D-04  6.79D-06 360235.6

              166     -910.1461843739  1.93D-04  1.09D-05 361595.1

              167     -910.1461844149  2.46D-04  2.14D-05 363178.1

              168     -910.1461843968  1.73D-04  9.72D-06 364525.3

              169     -910.1461843380  2.29D-04  1.65D-05 365872.1

              170     -910.1461843929  1.65D-04  1.14D-05 367691.7

              171     -910.1461843830  1.46D-04  9.92D-06 369044.3

              172     -910.1461844000  1.91D-04  1.02D-05 371255.0

              173     -910.1461843750  2.15D-04  1.11D-05 372624.6

              174     -910.1461843462  1.94D-04  9.32D-06 377016.4

              175     -910.1461843920  1.56D-04  8.96D-06 379041.0

              176     -910.1461843875  2.34D-04  1.47D-05 381481.4

              177     -910.1461843944  1.61D-04  1.06D-05 382621.5

              178     -910.1461843794  1.78D-04  9.56D-06 384803.0

              179     -910.1461843903  1.56D-04  1.30D-05 386173.7

              180     -910.1461843419  1.95D-04  1.45D-05 390592.4

              181     -910.1461843599  1.70D-04  8.06D-06 393254.4

              182     -910.1461843974  1.58D-04  9.10D-06 397670.0

              183     -910.1461843578  1.49D-04  7.36D-06 399227.4

              184     -910.1461844167  2.63D-04  1.95D-05 403667.5

              185     -910.1461843421  2.21D-04  1.61D-05 405032.3

              186     -910.1461843881  1.63D-04  9.40D-06 407052.6

              187     -910.1461844035  1.78D-04  9.07D-06 409065.3

              188     -910.1461843864  1.54D-04  1.23D-05 412138.5

              189     -910.1461843489  1.62D-04  9.06D-06 416529.9

              190     -910.1461843786  1.83D-04  1.30D-05 418331.5

              191     -910.1461843853  2.22D-04  1.34D-05 420391.3

              192     -910.1461843955  1.41D-04  7.70D-06 421536.8

              193     -910.1461843494  1.43D-04  8.63D-06 422672.4

              194     -910.1461844173  2.49D-04  2.53D-05 427058.8

              195     -910.1461843396  2.48D-04  1.71D-05 431452.3

              196     -910.1461843809  2.19D-04  1.29D-05 432588.2

              197     -910.1461843918  1.56D-04  8.78D-06 434182.5

              198     -910.1461844076  2.30D-04  1.71D-05 438605.3

              199     -910.1461843460  2.35D-04  1.28D-05 439307.7

              200     -910.1461843611  2.52D-04  1.66D-05 440031.9



     Calculation failed to converge

     ------------------------------





      Final RHF  results 

      ------------------ 



        Total SCF energy =   -910.146184361141

     One-electron energy =  -4212.658012265842

     Two-electron energy =   1808.346123147437

Nuclear repulsion energy =   1494.165704757265



       Time for solution = 370140.6s

Clicked A Few Times
10:55:59 AM PDT - Sun, Sep 6th 2015
driver_energy_step: energy failed 0
------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

There is an error related to the specified geometry

------------------------------------------------------------------------

For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation




For further details see manual section:                                                                                                                                                                                                                                                                

driver_energy_step: energy failed                   0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

There is an error related to the specified geometry

------------------------------------------------------------------------

For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation




For further details see manual section:                                                                                                                                                                                                                                                                

driver_energy_step: energy failed                   0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

There is an error related to the specified geometry

------------------------------------------------------------------------

For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation




For further details see manual section:                                                                                                                                                                                                                                                                

------------------------------------------------------------------------

driver_energy_step: energy failed                   0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

  162: task scf optimize

------------------------------------------------------------------------

------------------------------------------------------------------------

There is an error related to the specified geometry

------------------------------------------------------------------------

For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation




For further details see manual section:                                                                                                                                                                                                                                                                

driver_energy_step: energy failed                   0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

driver_energy_step: energy failed                   0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

There is an error related to the specified geometry

------------------------------------------------------------------------

For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation

Forum Vet
9:44:59 AM PDT - Mon, Sep 14th 2015
Please try the input below
scratch_dir /scratch/wardce01
Title "dioxetane_R_SR_1295_9s_15_HF-TZ-opt-2"

Start  dioxetane_R_SR_1295_9s_15_HF-TZ-opt-2


echo

Memory 200 mw

charge 0

geometry
 N     1.35034     0.316493     -1.48320
 C     0.755821     -0.901158     -1.07358
 C     0.455453     -2.00724     -1.83380
 H     0.721591     -2.05972     -2.88101
 C     -0.207465     -3.08220     -1.23328
 H     -0.435153     -3.94694     -1.83718
 C     -0.566570     -3.03734     0.105361
 O     -1.21005     -4.02516     0.767250
 C     -0.257056     -1.90610     0.867316
 H     -0.530552     -1.89639     1.91300
 C     0.400952     -0.855970     0.273371
 C     0.895834     0.448054     0.865073
 C     -1.52699     -5.21327     0.101085
 H     -2.01818     -5.85044     0.831656
 H     -0.630955     -5.71868     -0.267187
 H     -2.21053     -5.03674     -0.733122
 C     1.70325     1.02999     -0.299096
 O     2.87472     0.584356     0.378269
 H     1.74237     2.10326     -0.456297
 H     2.07924     0.245255     -2.16835
 O     2.13992     0.268657     1.54877
 C     -0.0799165     1.27784     1.67523
 H     -0.310678     0.730071     2.59357
 C     -1.38856     1.60523     0.954564
 H     0.416906     2.20133     1.97421
 H     -2.01242     2.19567     1.61990
 H     -1.93002     0.691462     0.712226
 N     -1.21431     2.36062     -0.271339
 H     -1.06458     1.86565     -1.12418
 C     -1.19504     3.71696     -0.288277
 C     -0.973048     4.34888     -1.64431
 O     -1.32447     4.37640     0.705112
 H     -1.32547     3.72297     -2.46423
 H     0.0962367     4.52724     -1.77775
 H     -1.48096     5.31007     -1.66671
end

ecce_print /home/wardce01/nwchem_run/Melatonin_Kladna_gas/Melatonin_Kladna_gas_1/HF-TZ-opt/dioxetane_R_SR_1295_9s_15_HF-TZ-opt-5/ecce.out

basis "ao basis" spherical print
H    S
    33.870000000000     0.006068000000
     5.095000000000     0.045308000000
     1.159000000000     0.202822000000
H    S
     0.325800000000     1.000000000000
H    S
     0.102700000000     1.000000000000
H    P
     1.407000000000     1.000000000000
H    P
     0.388000000000     1.000000000000
H    D
     1.057000000000     1.000000000000
O    S
 15330.000000000000     0.000508000000    -0.000115000000
  2299.000000000000     0.003929000000    -0.000895000000
   522.400000000000     0.020243000000    -0.004636000000
   147.300000000000     0.079181000000    -0.018724000000
    47.550000000000     0.230687000000    -0.058463000000
    16.760000000000     0.433118000000    -0.136463000000
     6.207000000000     0.350260000000    -0.175740000000
     0.688200000000    -0.008154000000     0.603418000000
O    S
     1.752000000000     1.000000000000
O    S
     0.238400000000     1.000000000000
O    P
    34.460000000000     0.015928000000
     7.749000000000     0.099740000000
     2.280000000000     0.310492000000
O    P
     0.715600000000     1.000000000000
O    P
     0.214000000000     1.000000000000
O    D
     2.314000000000     1.000000000000
O    D
     0.645000000000     1.000000000000
O    F
     1.428000000000     1.000000000000
N    S
 11420.000000000000     0.000523000000    -0.000115000000
  1712.000000000000     0.004045000000    -0.000895000000
   389.300000000000     0.020775000000    -0.004624000000
   110.000000000000     0.080727000000    -0.018528000000
    35.570000000000     0.233074000000    -0.057339000000
    12.540000000000     0.433501000000    -0.132076000000
     4.644000000000     0.347472000000    -0.172510000000
     0.511800000000    -0.008508000000     0.599944000000
N    S
     1.293000000000     1.000000000000
N    S
     0.178700000000     1.000000000000
N    P
    26.630000000000     0.014670000000
     5.948000000000     0.091764000000
     1.742000000000     0.298683000000
N    P
     0.555000000000     1.000000000000
N    P
     0.172500000000     1.000000000000
N    D
     1.654000000000     1.000000000000
N    D
     0.469000000000     1.000000000000
N    F
     1.093000000000     1.000000000000
C    S
  8236.000000000000     0.000531000000    -0.000113000000
  1235.000000000000     0.004108000000    -0.000878000000
   280.800000000000     0.021087000000    -0.004540000000
    79.270000000000     0.081853000000    -0.018133000000
    25.590000000000     0.234817000000    -0.055760000000
     8.997000000000     0.434401000000    -0.126895000000
     3.319000000000     0.346129000000    -0.170352000000
     0.364300000000    -0.008983000000     0.598684000000
C    S
     0.905900000000     1.000000000000
C    S
     0.128500000000     1.000000000000
C    P
    18.710000000000     0.014031000000
     4.133000000000     0.086866000000
     1.200000000000     0.290216000000
C    P
     0.382700000000     1.000000000000
C    P
     0.120900000000     1.000000000000
C    D
     1.097000000000     1.000000000000
C    D
     0.318000000000     1.000000000000
C    F
     0.761000000000     1.000000000000
END
dft
xc hfexch
vectors input atomic output dft.mos
convergence energy 1d-8
direct
end
task dft ignore
scf
  RHF
  direct
  nopen 0
  maxiter 200
vectors input atomic output hf.mos
end

driver
  default
  maxiter 100
end

task scf optimize


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