[molpro-user] resptriction on the number of charges in a lattice

Ricardo Mata rmata at cii.fc.ul.pt
Fri Apr 17 16:53:38 BST 2009

Dear Anastassia,

The problem is actually quite simple. Your system has a total nuclear charge
of 66, and, in your input, you place 112 electrons. You will have to correct
the occ and wf cards.

Best wishes,
Ricardo

On Tue, Apr 14, 2009 at 8:23 PM, Anastassia Alexandrova <
anastassia.alexandrova at yale.edu> wrote:

> Dear Recordo,
> The lattice of point changes I give is in Angstrom, and there is no
> symmetry
> whatsoever (they reproduce the charges on atoms in DNA double helix).
> Below are the input, lattice, and output files. Thank you for your help.
> Anastassia
>
> .com:
> ***,comment
> memory,500,m
> gprint,civector
> basis=6-31G*
> cartesian
>
> geomtyp=xyz
> geometry={angstrom;
> 15
> T in DNA
> N,0.361,2.3370,0.1600;
> C,0.808,1.0030,-0.014;
> C,1.279,3.3670,0.2180;
> N,2.131,0.8690,-0.032;
> O,0.000,0.0000,0.0000;
> C,3.100,1.8100,-0.188;
> H,2.375,-0.109,-0.262;
> C,2.640,3.1570,-0.019;
> O,4.282,1.5730,-0.362;
> C,3.647,4.2750,-0.032;
> H,0.938,4.3250,0.3710;
> H,3.093,5.1950,0.2120;
> H,4.419,4.0080,0.6820;
> H,4.122,4.4700,-0.969;
> H,-0.750,2.400,0.1800;
> }
> lattice,infile=sixtet.in,outfile=sixtet.out
>
> gthresh,energy=1.d-6
>
> {uhf;occ,56;wf,112,1,0;maxit,200}
> {casscf;maxit,200;occ,62;closed,50;wf,112,1,0;state,3;
>
> {force
> samc,5101.1}
>
> {optg,startcmd=casscf;constraint,cartesian,1}
>
> {rs2c;shift,0.3;state,1,1;option,nstati=2}
> ---
>
>
> sixtet.in:
> comment
> 179
> 12.462,-4.556,2.04200, 1.620 ,0
> 12.313,-4.807,0.51100, -0.655,0
> 11.001,-5.722,0.37400, -0.92 ,0
> 13.395,-5.638,0.06600, -0.92 ,0
> 12.107,-3.617,-0.2300, 0.145 ,0
> 10.789,-6.961,1.17300, 0.170 ,0
>  9.360,-7.375,1.02900, 0.060 ,0
> 11.021,-6.800,2.21500, 0.060 ,0
> 11.409 -7.772,0.82000, 0.205 ,0
>  8.852,-7.666,-0.3610, 0.030 ,0
>  9.18,-8.252,1.634000, -0.40 ,0
> 8.427,-6.339,1.665000, 0.450 ,0
> 7.665,-5.843,0.641000, 0.100 ,0
> 6.670,-6.326,0.716000, -0.655,0
> 8.018,-8.816,-0.33300, 0.205 ,0
> 8.093,-6.247,-0.78000, 0.060 ,0
> 7.272,-6.336,-1.54500, 0.060 ,0
> 8.813,-5.616,-1.17200, 0.060 ,0
> 9.651,-7.928,-1.04000, -0.50 ,0
> 7.508,-4.319,0.661000, 0.200 ,0
> 8.299,-3.315,0.135000, 0.340 ,0
> 6.394,-3.668,1.143000, -0.49 ,0
> 7.797,-2.093,0.283000, 0.200 ,0
> 9.237,-3.368,-0.49800, 0.120 ,0
> 6.690,-2.337,1.022000, 0.520 ,0
> 5.829,-1.350,1.649000, -0.51 ,0
> 5.393,-4.226,1.858000, 0.460 ,0
> 4.574,-3.388,2.385000, -0.56 ,0
> 4.729,-1.984,2.288000, -0.80 ,0
> 3.521,-3.843,3.084000, 0.380 ,0
> 4.066,-1.409,2.789000, -0.51 ,0
> 6.062,-0.122,1.772000, 0.400 ,0
> 2.798,-3.304,3.535000, 0.400 ,0
> 3.493,-4.850,3.209000, 1.620 ,0
> 7.202,-9.445,-1.55100, -0.655,0
> 5.709,-8.966,-1.20900, -0.92 ,0
> 7.217,-10.837,-1.3940, -0.92 ,0
> 7.600,-8.928,-2.83400, 0.145 ,0
> 5.127,-9.244,0.073000, 0.170 ,0
> 3.692,-8.867,-0.05400, 0.060 ,0
> 5.614,-8.682,0.855000, 0.060 ,0
> 5.205,-10.291,0.32500, 0.205 ,0
> 2.883,-9.232,-1.22800, 0.030 ,0
> 3.146,-9.255,0.793000, -0.40 ,0
> 3.573,-7.345,0.017000, 0.450 ,0
> 2.971,-6.787,-1.10800, 0.100 ,0
> 1.931,-6.598,-0.80000, -0.655,0
> 1.680,-9.657,-0.75000, 0.205 ,0
> 2.831,-7.832,-2.14200, 0.435 ,0
> 1.902,-7.764,-2.65800, 0.060 ,0
> 3.607,-7.831,-2.92400, 0.060 ,0
> 3.311,-10.057,-1.7770, -0.50 ,0
> 3.634,-5.531,-1.50800, 0.200 ,0
> 4.773,-5.352,-2.25300, 0.380 ,0
> 3.204,-4.234,-1.16300, -0.49 ,0
> 5.225,-4.112,-2.25500, 0.200 ,0
> 5.314,-6.237,-2.60100, 0.150 ,0
> 4.228,-3.418,-1.60600, 0.440 ,0
> 4.212,-2.089,-1.17900, -0.53 ,0
> 3.164,-1.682,-0.45800, -0.81 ,0
> 5.141,-1.177,-1.48400, 0.220 ,0
> 2.154,-2.555,-0.24700, -0.55 ,0
> 2.021,-3.8700,-0.5710, 0.200 ,0
> 1.321,-2.0100,0.12100, 0.385 ,0
> 5.209,-0.296,-1.02800, 0.355 ,0
> 6.044,-1.504,-1.80800, 1.620 ,0
> 0.386,-9.874,-1.62400, -0.655,0
> -0.234,-8.401,-1.7130, -0.92 ,0
> -0.647,-10.624,-0.826, -0.92 ,0
> 0.814,-10.289,-3.0140, 0.145 ,0
> -1.221,-7.974,-0.8010, 0.170 ,0
> -1.891,-6.759,-1.3860, 0.060 ,0
> -0.790,-7.736,0.16100, 0.060 ,0
> -1.972,-8.734,-0.6440, 0.205 ,0
> -2.716,-7.008,-2.4940, 0.030 ,0
> -2.470,-6.266,-0.6190, -0.40 ,0
> -0.852,-5.763,-1.8790, 0.450 ,0
> -1.261,-5.145,-3.0530, 0.100 ,0
> -1.972,-4.370,-2.8810, -0.655,0
> -3.933,-6.408,-2.1520, 0.205 ,0
> -1.953,-6.310,-3.7990, 0.435 ,0
> -2.731,-6.006,-4.5630, 0.060 ,0
> -1.239,-7.025,-4.1690, 0.060 ,0
> -2.873,-8.064,-2.6560, -0.50 ,0
> -0.025,-4.727,-3.6970, 0.200 ,0
> 0.9810,-5.489,-4.3010, 0.380 ,0
> 0.4190,-3.465,-3.7750, -0.49 ,0
> 2.0120,-4.733,-4.7090, 0.200 ,0
> 1.0250,-6.524,-4.4250, 0.150 ,0
> 1.6910,-3.480,-4.2940, 0.440 ,0
> 2.4020,-2.298,-4.2700, -0.53 ,0
> 1.8380,-1.270,-3.6850, -0.81 ,0
> 3.6780,-2.264,-4.6230, 0.220 ,0
> 0.5900,-1.368,-3.2600, -0.55 ,0
> -0.207,-2.446,-3.2000, 0.200 ,0
> 0.0780,-0.473,-2.7860, 0.385 ,0
> 4.1730,-1.382,-4.6310, 0.355 ,0
> 3.9550,-2.953,-5.2940, 1.620 ,0
> -5.044,-6.384,-3.1380, -0.655,0
> 3.0300,8.5740,-7.4000, -0.92 ,0
> 2.8750,9.1700,-5.9320, -0.92 ,0
> 1.8370,8.1660,-5.1960, 0.145 ,0
> 2.315,10.492,-6.06900, 0.170 ,0
> 4.152,9.078,-5.256000, 0.060 ,0
> 0.589,7.819,-5.778000, 0.060 ,0
> 0.067,6.659,-4.951000, 0.205 ,0
> 0.702,7.544,-6.816000, 0.030 ,0
> -0.112,8.64,-5.732000, -0.40 ,0
> -0.020,6.893,-3.46000,  0.51 ,0
> -0.911,6.375,-5.31300, 0.100 ,0
> 1.0240,5.471,-5.03200, -0.655,0
> 0.8620,4.679,-3.89300, 0.250 ,0
> -0.080,4.130,-3.91900, 0.435 ,0
> -1.366,7.026,-3.05900, 0.060 ,0
> 0.882,5.728,-2.796000, 0.060 ,0
> 0.376,5.480,-1.839000, -0.60 ,0
> 1.906,6.188,-2.646000, 0.500 ,0
> 0.333,7.874,-3.181000, 0.080 ,0
> 2.026,3.640,-3.838000, -0.51 ,0
> 1.672,2.279,-3.574000, -0.40 ,0
> 3.309,4.077,-3.935000, 0.450 ,0
> 2.729,1.450,-3.575000, 0.360 ,0
> 0.478,1.908,-3.457000, -0.07 ,0
> 4.077,1.774,-3.770000, -0.42 ,0
> 2.500,0.470,-3.612000, -0.14 ,0
> 4.352,3.251,-3.908000, 0.100 ,0
> 4.909,0.906,-3.905000, 0.080 ,0
> 5.757,3.698,-3.919000, 0.080 ,0
> 3.495,5.182,-4.077000, 0.080 ,0
> 6.192,3.363,-3.050000, 1.620 ,0
> 6.154,3.316,-4.793000, -0.655,0
> 5.769,4.813,-3.989000, -0.92 ,0
> -1.775,7.440,-1.59300, -0.92 ,0
> -1.964,6.080,-0.86200, 0.145 ,0
> -3.062,8.167,-1.75300, 0.170 ,0
> -0.703,8.137,-0.82300, 0.060 ,0
> -3.103,5.255,-1.24900, 0.060 ,0
> -2.988,3.933,-0.53400, 0.205 ,0
> -3.128,5.097,-2.31600, 0.030 ,0
> -4.039,5.712,-0.96200, -0.40 ,0
> -1.678,3.217,-0.85400, -0.655,0
> -1.117,2.636,0.312000, 0.250 ,0
> -1.592,1.732,0.496000, 0.435 ,0
> -4.009,3.040,1.408000, 0.060 ,0
> -1.494,3.586,1.448000, 0.060 ,0
> -1.508,3.061,2.393000, 1.620 ,0
> -0.975,4.507,1.559000, -0.655,0
> -3.317,4.895,1.406000, -0.92 ,0
> -4.446,2.889,2.925000, -0.92 ,0
> -3.789,1.465,3.187000, 0.145 ,0
> -5.919,2.769,2.827000, 0.170 ,0
> -3.804,3.722,3.867000, 0.060 ,0
> -4.249,0.323,2.531000, 0.060 ,0
> -3.371,-0.787,2.97400, 0.205 ,0
> -4.209,0.4440,1.45800, 0.030 ,0
> -5.270,0.0960,2.79800, -0.40 ,0
> -3.448,-1.103,4.45200, 0.480 ,0
> -3.606,-1.675,2.40600, 0.100 ,0
> -1.864,-0.554,2.65700, -0.655,0
> -1.102,-0.798,3.81300, 0.205 ,0
> -0.776,-1.881,3.68000, 1.620 ,0
> -4.228,-2.341,4.72400, -0.655,0
> -2.000,-0.903,5.09000, -0.92 ,0
> -1.767,-1.776,5.69100, -0.92 ,0
> -2.025,-0.027,5.67400, 0.145 ,0
> -4.161,-0.476,4.96700, 0.170 ,0
> 0.0940,0.1100,3.92400, 0.060 ,0
> 1.3790,-0.335,3.60200, 0.060 ,0
> -0.147,1.4690,4.24300, 0.205 ,0
> 2.3160,0.6190,3.56400, 0.030 ,0
> 1.5250,-1.465,3.22000, -0.40 ,0
> 2.0520,1.9130,3.86000, 0.480 ,0
> 3.2010,2.6380,3.95300, 0.100 ,0
> 0.7810,2.4550,4.20500, -0.655,0
> 4.0980,2.0640,3.99100, 0.205 ,0
> 3.3250,3.5720,4.35400, 0.735 ,0
> 0.5370,3.4270,4.41700, 0.735 ,0
> -1.121,1.7610,4.68600, 0.735 ,0
> -4.982,-2.683,6.14700, 0.735 ,0
>
>
> .out:
> ... initializing and so on
> ...
>
> 1PROGRAM * UHF-SCF       Authors: W. Meyer, H.-J. Werner
>
>
>  NUMBER OF ELECTRONS:      56+   56-    SPACE SYMMETRY=1    SPIN
> SYMMETRY=Singlet
>  CONVERGENCE THRESHOLDS:    1.00E-06 (Density)    1.00E-07 (Energy)
>  MAX. NUMBER OF ITERATIONS:      200
>  INTERPOLATION TYPE:            DIIS
>  INTERPOLATION STEPS:              2 (START)      1 (STEP)
>  LEVEL SHIFTS:                  0.30 (ALPHA)   0.30 (BETA)
>
>  Number of closed-shell orbitals:   56 (  56 )
>
>
>  Orbital guess generated from atomic densities.  Occupancy:   33
>
>  Molecular orbital dump at record        2200.2
>
>  Initial alpha occupation  56
>  Initial beta  occupation  56
>
>  ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.
> DIPOLE MOMENTS         DIIS
>    1      0.000D+00      0.000D+00      -222.79729480   3048.592060
> **********
> **********  -3.174074    0
>    2      0.431D+01      0.660D-01      -218.00760818   2624.203683
> **********
> **********   1.948048    1
>    3      0.188D+01      0.570D-01      -227.07731219   2767.813003
> **********
> **********   2.506349    2
>    4      0.109D+01      0.477D-01      -256.75194952   2689.952642
> **********
> **********  -0.979056    3
>    5      0.510D+00      0.167D-01      -258.62154155   2691.752828
> **********
> **********   1.945169    4
>    6      0.309D+00      0.124D-01      -259.79446247   2691.248173
> **********
> **********   1.062401    5
>    7      0.928D-01      0.237D-02      -259.85666294   2693.470614
> **********
> **********   0.841390    6
>    8      0.330D-01      0.164D-02      -259.87902245   2693.352962
> **********
> **********   0.814945    7
>    9      0.321D-01      0.516D-03      -259.89599659   2693.010006
> **********
> **********   0.852199    8
>   10      0.264D-01      0.459D-03      -259.90956146   2692.873724
> **********
> **********   0.834538    9
>   11      0.189D-01      0.437D-03      -259.91920436   2692.854473
> **********
> **********   0.851599    9
>   12      0.172D-01      0.446D-03      -259.92762688   2692.754852
> **********
> **********   0.853345    9
>   13      0.110D-01      0.463D-03      -259.92324054   2692.802922
> **********
> **********   0.850435    9
>   14      0.102D-01      0.434D-03      -259.93029175   2692.753335
> **********
> **********   0.864929    9
>   15      0.276D-01      0.398D-03      -259.94304267   2692.660300
> **********
> **********   0.862682    9
>   16      0.200D-01      0.407D-03      -259.95304573   2692.544972
> **********
> **********   0.873291    9
>   17      0.145D-01      0.382D-03      -259.94861705   2692.697065
> **********
> **********   0.876545    9
>   18      0.215D-01      0.356D-03      -259.95730370   2692.527346
> **********
> **********   0.875766    9
>   19      0.640D-01      0.346D-03      -259.97703695   2692.123401
> **********
> **********   0.854436    9
>   20      0.530D-01      0.328D-03      -259.98931354   2691.851606
> **********
> **********   0.840430    9
>   21      0.957D-01      0.311D-03      -260.00588184   2691.458086
> **********
> **********   0.752093    9
>   22      0.279D-01      0.284D-03      -260.00903847   2691.268082
> **********
> **********   0.754058    9
>   23      0.657D-01      0.191D-03      -260.01497637   2690.996921
> **********
> **********   0.676102    9
>   24      0.289D-01      0.163D-03      -260.01601192   2690.908094
> **********
> **********   0.660265    9
>   25      0.663D-02      0.337D-03      -260.01615773   2690.899001
> **********
> **********   0.656602    9
>   26      0.236D-02      0.309D-03      -260.01659428   2690.866835
> **********
> **********   0.659646    9
>   27      0.387D-02      0.240D-03      -260.01714630   2690.801380
> **********
> **********   0.654045    9
>   28      0.117D-01      0.137D-03      -260.01779661   2690.699908
> **********
> **********   0.642334    9
>   29      0.839D-02      0.858D-04      -260.01825455   2690.668332
> **********
> **********   0.630175    9
>   30      0.169D-02      0.722D-04      -260.01828855   2690.683173
> **********
> **********   0.628460    9
>   31      0.555D-03      0.751D-04      -260.01816347   2690.702290
> **********
> **********   0.628360    9
>   32      0.273D-02      0.749D-04      -260.01814609   2690.680609
> **********
> **********   0.629595    9
>   33      0.392D-02      0.573D-04      -260.01823589   2690.691025
> **********
> **********   0.633209    9
>   34      0.149D-02      0.523D-04      -260.01828527   2690.697470
> **********
> **********   0.634103    9
>   35      0.107D-02      0.517D-04      -260.01828652   2690.694804
> **********
> **********   0.632313    9
>   36      0.244D-03      0.527D-04      -260.01823281   2690.696560
> **********
> **********   0.632325    9
>   37      0.186D-02      0.518D-04      -260.01815432   2690.692094
> **********
> **********   0.630470    9
>   38      0.347D-02      0.511D-04      -260.01786244   2690.687202
> **********
> **********   0.627668    9
>   39      0.548D-02      0.478D-04      -260.01767467   2690.665522
> **********
> **********   0.620738    9
>   40      0.271D-02      0.479D-04      -260.01757915   2690.658205
> **********
> **********   0.619610    9
>   41      0.123D-02      0.475D-04      -260.01753444   2690.645622
> **********
> **********   0.617393    9
>   42      0.992D-03      0.460D-04      -260.01750834   2690.651793
> **********
> **********   0.616704    9
>   43      0.123D-02      0.439D-04      -260.01755959   2690.646531
> **********
> **********   0.618633    9
>   44      0.618D-03      0.423D-04      -260.01761260   2690.648123
> **********
> **********   0.619172    9
>   45      0.231D-03      0.417D-04      -260.01762852   2690.647179
> **********
> **********   0.619141    9
>   46      0.261D-03      0.420D-04      -260.01761895   2690.647436
> **********
> **********   0.619002    9
>   47      0.476D-03      0.418D-04      -260.01763595   2690.646964
> **********
> **********   0.619024    9
>   48      0.508D-03      0.412D-04      -260.01760722   2690.646438
> **********
> **********   0.619493    9
>   49      0.175D-02      0.384D-04      -260.01753513   2690.639511
> **********
> **********   0.617323    9
>   50      0.199D-02      0.345D-04      -260.01748400   2690.637421
> **********
> **********   0.615718    9
>   51      0.136D-02      0.308D-04      -260.01747082   2690.631987
> **********
> **********   0.613454    9
>   52      0.311D-03      0.285D-04      -260.01746704   2690.633529
> **********
> **********   0.613037    9
>   53      0.367D-03      0.294D-04      -260.01743853   2690.633787
> **********
> **********   0.612401    9
>   54      0.108D-02      0.265D-04      -260.01735505   2690.628014
> **********
> **********   0.612929    9
>   55      0.638D-03      0.217D-04      -260.01727509   2690.636704
> **********
> **********   0.610148    9
>   56      0.401D-03      0.201D-04      -260.01724110   2690.639583
> **********
> **********   0.610962    9
>   57      0.368D-03      0.187D-04      -260.01723961   2690.641342
> **********
> **********   0.611323    9
>   58      0.809D-03      0.187D-04      -260.01725372   2690.647173
> **********
> **********   0.612717    9
>   59      0.680D-04      0.188D-04      -260.01725561   2690.646168
> **********
> **********   0.612475    9
>   60      0.336D-03      0.187D-04      -260.01726518   2690.648800
> **********
> **********   0.613199    9
>   61      0.498D-03      0.190D-04      -260.01724681   2690.647486
> **********
> **********   0.612401    9
>   62      0.480D-03      0.180D-04      -260.01722088   2690.642825
> **********
> **********   0.612726    9
>   63      0.212D-03      0.166D-04      -260.01720642   2690.645354
> **********
> **********   0.611961    9
>   64      0.215D-03      0.150D-04      -260.01719918   2690.642884
> **********
> **********   0.612088    9
>   65      0.991D-04      0.153D-04      -260.01720293   2690.644395
> **********
> **********   0.612237    9
>   66      0.169D-03      0.147D-04      -260.01720491   2690.645949
> **********
> **********   0.612700    9
>   67      0.124D-03      0.147D-04      -260.01720281   2690.646431
> **********
> **********   0.612788    9
>   68      0.560D-03      0.143D-04      -260.01720531   2690.647724
> **********
> **********   0.614019    9
>   69      0.835D-03      0.131D-04      -260.01721278   2690.652186
> **********
> **********   0.615101    9
>   70      0.936D-03      0.119D-04      -260.01722267   2690.653192
> **********
> **********   0.616545    9
>   71      0.283D-03      0.113D-04      -260.01722593   2690.654425
> **********
> **********   0.616844    9
>   72      0.240D-03      0.113D-04      -260.01722259   2690.653953
> **********
> **********   0.616499    9
>   73      0.158D-03      0.110D-04      -260.01721965   2690.650994
> **********
> **********   0.616466    9
>   74      0.226D-03      0.107D-04      -260.01722153   2690.652897
> **********
> **********   0.616550    9
>   75      0.187D-03      0.105D-04      -260.01722383   2690.652863
> **********
> **********   0.616718    9
>   76      0.582D-04      0.106D-04      -260.01722505   2690.653255
> **********
> **********   0.616676    9
>   77      0.166D-03      0.107D-04      -260.01722620   2690.654583
> **********
> **********   0.617238    9
>   78      0.105D-03      0.107D-04      -260.01722518   2690.653855
> **********
> **********   0.616998    9
>   79      0.128D-03      0.106D-04      -260.01722547   2690.653776
> **********
> **********   0.616574    9
>   80      0.948D-04      0.106D-04      -260.01722615   2690.654330
> **********
> **********   0.616932    9
>   81      0.904D-04      0.105D-04      -260.01722728   2690.654352
> **********
> **********   0.616974    9
>   82      0.205D-03      0.105D-04      -260.01722495   2690.653730
> **********
> **********   0.616871    9
>   83      0.928D-04      0.105D-04      -260.01722586   2690.654404
> **********
> **********   0.617174    9
>   84      0.979D-04      0.104D-04      -260.01722343   2690.653925
> **********
> **********   0.617110    9
>   85      0.356D-03      0.104D-04      -260.01722429   2690.655113
> **********
> **********   0.617190    9
>   86      0.617D-03      0.101D-04      -260.01722638   2690.657460
> **********
> **********   0.617747    9
>   87      0.685D-03      0.972D-05      -260.01723291   2690.660194
> **********
> **********   0.618454    9
>   88      0.632D-04      0.958D-05      -260.01723358   2690.660000
> **********
> **********   0.618326    9
>   89      0.148D-03      0.954D-05      -260.01722993   2690.659823
> **********
> **********   0.618069    9
>   90      0.251D-03      0.930D-05      -260.01722349   2690.660147
> **********
> **********   0.617885    9
>   91      0.113D-03      0.849D-05      -260.01722178   2690.661689
> **********
> **********   0.618141    9
>   92      0.556D-04      0.824D-05      -260.01722131   2690.661087
> **********
> **********   0.618004    9
>   93      0.362D-04      0.818D-05      -260.01722099   2690.661024
> **********
> **********   0.617877    9
>   94      0.340D-03      0.813D-05      -260.01722228   2690.662157
> **********
> **********   0.618078    9
>   95      0.842D-04      0.802D-05      -260.01722307   2690.662614
> **********
> **********   0.618386    9
>   96      0.101D-03      0.803D-05      -260.01722157   2690.662409
> **********
> **********   0.618296    9
>   97      0.766D-04      0.791D-05      -260.01722034   2690.662209
> **********
> **********   0.618132    9
>   98      0.168D-03      0.762D-05      -260.01722107   2690.661589
> **********
> **********   0.618712    9
>   99      0.120D-03      0.693D-05      -260.01722239   2690.662161
> **********
> **********   0.619058    9
>  100      0.149D-04      0.685D-05      -260.01722232   2690.662007
> **********
> **********   0.619015    9
>  101      0.654D-04      0.690D-05      -260.01722210   2690.661420
> **********
> **********   0.618777    9
>  102      0.988D-04      0.702D-05      -260.01722309   2690.662583
> **********
> **********   0.619155    9
>  103      0.178D-03      0.695D-05      -260.01722133   2690.661823
> **********
> **********   0.618687    9
>   104      0.765D-04      0.654D-05      -260.01722065   2690.661229
> **********
> **********   0.618535    9
>  105      0.108D-04      0.645D-05      -260.01722068   2690.661167
> **********
> **********   0.618503    9
>  106      0.100D-03      0.644D-05      -260.01722162   2690.661419
> **********
> **********   0.618649    9
>  107      0.174D-03      0.647D-05      -260.01721990   2690.660855
> **********
> **********   0.618305    9
>  108      0.471D-04      0.645D-05      -260.01721955   2690.660679
> **********
> **********   0.618189    9
>  More than                       300  records on file
>   4
>  ? Error
>  ? Too many records
>  ? The problem occurs in reservem
>
> ---------------------------------------
>     Anastassia Alexandrova, Ph.D.
>           Yale University
>       Department of Chemistry
>         225 Prospect Street
>       New Haven, CT 06520-8107
>         Phone: 203-432-6068
>          Fax: 203-432-6068
>    anastassia.alexandrova at yale.edu
> http://zarbi.chem.yale.edu/~anastassia/<http://zarbi.chem.yale.edu/%7Eanastassia/>
> ---------------------------------------
> Go one more mile...
>
>
>
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
>
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