Dear Anastassia,<br><br>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.<br><br>Best wishes,<br>
Ricardo<br><br><div class="gmail_quote">On Tue, Apr 14, 2009 at 8:23 PM, Anastassia Alexandrova <span dir="ltr"><<a href="mailto:anastassia.alexandrova@yale.edu">anastassia.alexandrova@yale.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Dear Recordo,<br>
Thank you for your reply!<br>
The lattice of point changes I give is in Angstrom, and there is no symmetry<br>
whatsoever (they reproduce the charges on atoms in DNA double helix).<br>
Below are the input, lattice, and output files. Thank you for your help.<br>
Anastassia<br>
<br>
.com:<br>
***,comment<br>
memory,500,m<br>
gprint,civector<br>
basis=6-31G*<br>
cartesian<br>
<br>
geomtyp=xyz<br>
geometry={angstrom;<br>
15<br>
T in DNA<br>
N,0.361,2.3370,0.1600;<br>
C,0.808,1.0030,-0.014;<br>
C,1.279,3.3670,0.2180;<br>
N,2.131,0.8690,-0.032;<br>
O,0.000,0.0000,0.0000;<br>
C,3.100,1.8100,-0.188;<br>
H,2.375,-0.109,-0.262;<br>
C,2.640,3.1570,-0.019;<br>
O,4.282,1.5730,-0.362;<br>
C,3.647,4.2750,-0.032;<br>
H,0.938,4.3250,0.3710;<br>
H,3.093,5.1950,0.2120;<br>
H,4.419,4.0080,0.6820;<br>
H,4.122,4.4700,-0.969;<br>
H,-0.750,2.400,0.1800;<br>
}<br>
lattice,infile=<a href="http://sixtet.in" target="_blank">sixtet.in</a>,outfile=sixtet.out<br>
<br>
gthresh,energy=1.d-6<br>
<br>
{uhf;occ,56;wf,112,1,0;maxit,200}<br>
{casscf;maxit,200;occ,62;closed,50;wf,112,1,0;state,3;<br>
cpmcscf,grad,1.1,spin=0.0,accu=1.0d-7,record=5101.1}<br>
<br>
{force<br>
samc,5101.1}<br>
<br>
{optg,startcmd=casscf;constraint,cartesian,1}<br>
<br>
{rs2c;shift,0.3;state,1,1;option,nstati=2}<br>
---<br>
<br>
<br>
<a href="http://sixtet.in" target="_blank">sixtet.in</a>:<br>
comment<br>
179<br>
12.462,-4.556,2.04200, 1.620 ,0<br>
12.313,-4.807,0.51100, -0.655,0<br>
11.001,-5.722,0.37400, -0.92 ,0<br>
13.395,-5.638,0.06600, -0.92 ,0<br>
12.107,-3.617,-0.2300, 0.145 ,0<br>
10.789,-6.961,1.17300, 0.170 ,0<br>
9.360,-7.375,1.02900, 0.060 ,0<br>
11.021,-6.800,2.21500, 0.060 ,0<br>
11.409 -7.772,0.82000, 0.205 ,0<br>
8.852,-7.666,-0.3610, 0.030 ,0<br>
9.18,-8.252,1.634000, -0.40 ,0<br>
8.427,-6.339,1.665000, 0.450 ,0<br>
7.665,-5.843,0.641000, 0.100 ,0<br>
6.670,-6.326,0.716000, -0.655,0<br>
8.018,-8.816,-0.33300, 0.205 ,0<br>
8.093,-6.247,-0.78000, 0.060 ,0<br>
7.272,-6.336,-1.54500, 0.060 ,0<br>
8.813,-5.616,-1.17200, 0.060 ,0<br>
9.651,-7.928,-1.04000, -0.50 ,0<br>
7.508,-4.319,0.661000, 0.200 ,0<br>
8.299,-3.315,0.135000, 0.340 ,0<br>
6.394,-3.668,1.143000, -0.49 ,0<br>
7.797,-2.093,0.283000, 0.200 ,0<br>
9.237,-3.368,-0.49800, 0.120 ,0<br>
6.690,-2.337,1.022000, 0.520 ,0<br>
5.829,-1.350,1.649000, -0.51 ,0<br>
5.393,-4.226,1.858000, 0.460 ,0<br>
4.574,-3.388,2.385000, -0.56 ,0<br>
4.729,-1.984,2.288000, -0.80 ,0<br>
3.521,-3.843,3.084000, 0.380 ,0<br>
4.066,-1.409,2.789000, -0.51 ,0<br>
6.062,-0.122,1.772000, 0.400 ,0<br>
2.798,-3.304,3.535000, 0.400 ,0<br>
3.493,-4.850,3.209000, 1.620 ,0<br>
7.202,-9.445,-1.55100, -0.655,0<br>
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7.217,-10.837,-1.3940, -0.92 ,0<br>
7.600,-8.928,-2.83400, 0.145 ,0<br>
5.127,-9.244,0.073000, 0.170 ,0<br>
3.692,-8.867,-0.05400, 0.060 ,0<br>
5.614,-8.682,0.855000, 0.060 ,0<br>
5.205,-10.291,0.32500, 0.205 ,0<br>
2.883,-9.232,-1.22800, 0.030 ,0<br>
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3.573,-7.345,0.017000, 0.450 ,0<br>
2.971,-6.787,-1.10800, 0.100 ,0<br>
1.931,-6.598,-0.80000, -0.655,0<br>
1.680,-9.657,-0.75000, 0.205 ,0<br>
2.831,-7.832,-2.14200, 0.435 ,0<br>
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-2.470,-6.266,-0.6190, -0.40 ,0<br>
-0.852,-5.763,-1.8790, 0.450 ,0<br>
-1.261,-5.145,-3.0530, 0.100 ,0<br>
-1.972,-4.370,-2.8810, -0.655,0<br>
-3.933,-6.408,-2.1520, 0.205 ,0<br>
-1.953,-6.310,-3.7990, 0.435 ,0<br>
-2.731,-6.006,-4.5630, 0.060 ,0<br>
-1.239,-7.025,-4.1690, 0.060 ,0<br>
-2.873,-8.064,-2.6560, -0.50 ,0<br>
-0.025,-4.727,-3.6970, 0.200 ,0<br>
0.9810,-5.489,-4.3010, 0.380 ,0<br>
0.4190,-3.465,-3.7750, -0.49 ,0<br>
2.0120,-4.733,-4.7090, 0.200 ,0<br>
1.0250,-6.524,-4.4250, 0.150 ,0<br>
1.6910,-3.480,-4.2940, 0.440 ,0<br>
2.4020,-2.298,-4.2700, -0.53 ,0<br>
1.8380,-1.270,-3.6850, -0.81 ,0<br>
3.6780,-2.264,-4.6230, 0.220 ,0<br>
0.5900,-1.368,-3.2600, -0.55 ,0<br>
-0.207,-2.446,-3.2000, 0.200 ,0<br>
0.0780,-0.473,-2.7860, 0.385 ,0<br>
4.1730,-1.382,-4.6310, 0.355 ,0<br>
3.9550,-2.953,-5.2940, 1.620 ,0<br>
-5.044,-6.384,-3.1380, -0.655,0<br>
3.0300,8.5740,-7.4000, -0.92 ,0<br>
2.8750,9.1700,-5.9320, -0.92 ,0<br>
1.8370,8.1660,-5.1960, 0.145 ,0<br>
2.315,10.492,-6.06900, 0.170 ,0<br>
4.152,9.078,-5.256000, 0.060 ,0<br>
0.589,7.819,-5.778000, 0.060 ,0<br>
0.067,6.659,-4.951000, 0.205 ,0<br>
0.702,7.544,-6.816000, 0.030 ,0<br>
-0.112,8.64,-5.732000, -0.40 ,0<br>
-0.020,6.893,-3.46000, 0.51 ,0<br>
-0.911,6.375,-5.31300, 0.100 ,0<br>
1.0240,5.471,-5.03200, -0.655,0<br>
0.8620,4.679,-3.89300, 0.250 ,0<br>
-0.080,4.130,-3.91900, 0.435 ,0<br>
-1.366,7.026,-3.05900, 0.060 ,0<br>
0.882,5.728,-2.796000, 0.060 ,0<br>
0.376,5.480,-1.839000, -0.60 ,0<br>
1.906,6.188,-2.646000, 0.500 ,0<br>
0.333,7.874,-3.181000, 0.080 ,0<br>
2.026,3.640,-3.838000, -0.51 ,0<br>
1.672,2.279,-3.574000, -0.40 ,0<br>
3.309,4.077,-3.935000, 0.450 ,0<br>
2.729,1.450,-3.575000, 0.360 ,0<br>
0.478,1.908,-3.457000, -0.07 ,0<br>
4.077,1.774,-3.770000, -0.42 ,0<br>
2.500,0.470,-3.612000, -0.14 ,0<br>
4.352,3.251,-3.908000, 0.100 ,0<br>
4.909,0.906,-3.905000, 0.080 ,0<br>
5.757,3.698,-3.919000, 0.080 ,0<br>
3.495,5.182,-4.077000, 0.080 ,0<br>
6.192,3.363,-3.050000, 1.620 ,0<br>
6.154,3.316,-4.793000, -0.655,0<br>
5.769,4.813,-3.989000, -0.92 ,0<br>
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-0.776,-1.881,3.68000, 1.620 ,0<br>
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-2.000,-0.903,5.09000, -0.92 ,0<br>
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0.0940,0.1100,3.92400, 0.060 ,0<br>
1.3790,-0.335,3.60200, 0.060 ,0<br>
-0.147,1.4690,4.24300, 0.205 ,0<br>
2.3160,0.6190,3.56400, 0.030 ,0<br>
1.5250,-1.465,3.22000, -0.40 ,0<br>
2.0520,1.9130,3.86000, 0.480 ,0<br>
3.2010,2.6380,3.95300, 0.100 ,0<br>
0.7810,2.4550,4.20500, -0.655,0<br>
4.0980,2.0640,3.99100, 0.205 ,0<br>
3.3250,3.5720,4.35400, 0.735 ,0<br>
0.5370,3.4270,4.41700, 0.735 ,0<br>
-1.121,1.7610,4.68600, 0.735 ,0<br>
-4.982,-2.683,6.14700, 0.735 ,0<br>
<br>
<br>
.out:<br>
... initializing and so on<br>
...<br>
<br>
1PROGRAM * UHF-SCF Authors: W. Meyer, H.-J. Werner<br>
<br>
<br>
NUMBER OF ELECTRONS: 56+ 56- SPACE SYMMETRY=1 SPIN<br>
SYMMETRY=Singlet<br>
CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-07 (Energy)<br>
MAX. NUMBER OF ITERATIONS: 200<br>
INTERPOLATION TYPE: DIIS<br>
INTERPOLATION STEPS: 2 (START) 1 (STEP)<br>
LEVEL SHIFTS: 0.30 (ALPHA) 0.30 (BETA)<br>
<br>
Number of closed-shell orbitals: 56 ( 56 )<br>
<br>
<br>
Orbital guess generated from atomic densities. Occupancy: 33<br>
<br>
Molecular orbital dump at record 2200.2<br>
<br>
Initial alpha occupation 56<br>
Initial beta occupation 56<br>
<br>
ITERATION DDIFF GRAD ENERGY 2-EL.EN.<br>
DIPOLE MOMENTS DIIS<br>
1 0.000D+00 0.000D+00 -222.79729480 3048.592060 **********<br>
********** -3.174074 0<br>
2 0.431D+01 0.660D-01 -218.00760818 2624.203683 **********<br>
********** 1.948048 1<br>
3 0.188D+01 0.570D-01 -227.07731219 2767.813003 **********<br>
********** 2.506349 2<br>
4 0.109D+01 0.477D-01 -256.75194952 2689.952642 **********<br>
********** -0.979056 3<br>
5 0.510D+00 0.167D-01 -258.62154155 2691.752828 **********<br>
********** 1.945169 4<br>
6 0.309D+00 0.124D-01 -259.79446247 2691.248173 **********<br>
********** 1.062401 5<br>
7 0.928D-01 0.237D-02 -259.85666294 2693.470614 **********<br>
********** 0.841390 6<br>
8 0.330D-01 0.164D-02 -259.87902245 2693.352962 **********<br>
********** 0.814945 7<br>
9 0.321D-01 0.516D-03 -259.89599659 2693.010006 **********<br>
********** 0.852199 8<br>
10 0.264D-01 0.459D-03 -259.90956146 2692.873724 **********<br>
********** 0.834538 9<br>
11 0.189D-01 0.437D-03 -259.91920436 2692.854473 **********<br>
********** 0.851599 9<br>
12 0.172D-01 0.446D-03 -259.92762688 2692.754852 **********<br>
********** 0.853345 9<br>
13 0.110D-01 0.463D-03 -259.92324054 2692.802922 **********<br>
********** 0.850435 9<br>
14 0.102D-01 0.434D-03 -259.93029175 2692.753335 **********<br>
********** 0.864929 9<br>
15 0.276D-01 0.398D-03 -259.94304267 2692.660300 **********<br>
********** 0.862682 9<br>
16 0.200D-01 0.407D-03 -259.95304573 2692.544972 **********<br>
********** 0.873291 9<br>
17 0.145D-01 0.382D-03 -259.94861705 2692.697065 **********<br>
********** 0.876545 9<br>
18 0.215D-01 0.356D-03 -259.95730370 2692.527346 **********<br>
********** 0.875766 9<br>
19 0.640D-01 0.346D-03 -259.97703695 2692.123401 **********<br>
********** 0.854436 9<br>
20 0.530D-01 0.328D-03 -259.98931354 2691.851606 **********<br>
********** 0.840430 9<br>
21 0.957D-01 0.311D-03 -260.00588184 2691.458086 **********<br>
********** 0.752093 9<br>
22 0.279D-01 0.284D-03 -260.00903847 2691.268082 **********<br>
********** 0.754058 9<br>
23 0.657D-01 0.191D-03 -260.01497637 2690.996921 **********<br>
********** 0.676102 9<br>
24 0.289D-01 0.163D-03 -260.01601192 2690.908094 **********<br>
********** 0.660265 9<br>
25 0.663D-02 0.337D-03 -260.01615773 2690.899001 **********<br>
********** 0.656602 9<br>
26 0.236D-02 0.309D-03 -260.01659428 2690.866835 **********<br>
********** 0.659646 9<br>
27 0.387D-02 0.240D-03 -260.01714630 2690.801380 **********<br>
********** 0.654045 9<br>
28 0.117D-01 0.137D-03 -260.01779661 2690.699908 **********<br>
********** 0.642334 9<br>
29 0.839D-02 0.858D-04 -260.01825455 2690.668332 **********<br>
********** 0.630175 9<br>
30 0.169D-02 0.722D-04 -260.01828855 2690.683173 **********<br>
********** 0.628460 9<br>
31 0.555D-03 0.751D-04 -260.01816347 2690.702290 **********<br>
********** 0.628360 9<br>
32 0.273D-02 0.749D-04 -260.01814609 2690.680609 **********<br>
********** 0.629595 9<br>
33 0.392D-02 0.573D-04 -260.01823589 2690.691025 **********<br>
********** 0.633209 9<br>
34 0.149D-02 0.523D-04 -260.01828527 2690.697470 **********<br>
********** 0.634103 9<br>
35 0.107D-02 0.517D-04 -260.01828652 2690.694804 **********<br>
********** 0.632313 9<br>
36 0.244D-03 0.527D-04 -260.01823281 2690.696560 **********<br>
********** 0.632325 9<br>
37 0.186D-02 0.518D-04 -260.01815432 2690.692094 **********<br>
********** 0.630470 9<br>
38 0.347D-02 0.511D-04 -260.01786244 2690.687202 **********<br>
********** 0.627668 9<br>
39 0.548D-02 0.478D-04 -260.01767467 2690.665522 **********<br>
********** 0.620738 9<br>
40 0.271D-02 0.479D-04 -260.01757915 2690.658205 **********<br>
********** 0.619610 9<br>
41 0.123D-02 0.475D-04 -260.01753444 2690.645622 **********<br>
********** 0.617393 9<br>
42 0.992D-03 0.460D-04 -260.01750834 2690.651793 **********<br>
********** 0.616704 9<br>
43 0.123D-02 0.439D-04 -260.01755959 2690.646531 **********<br>
********** 0.618633 9<br>
44 0.618D-03 0.423D-04 -260.01761260 2690.648123 **********<br>
********** 0.619172 9<br>
45 0.231D-03 0.417D-04 -260.01762852 2690.647179 **********<br>
********** 0.619141 9<br>
46 0.261D-03 0.420D-04 -260.01761895 2690.647436 **********<br>
********** 0.619002 9<br>
47 0.476D-03 0.418D-04 -260.01763595 2690.646964 **********<br>
********** 0.619024 9<br>
48 0.508D-03 0.412D-04 -260.01760722 2690.646438 **********<br>
********** 0.619493 9<br>
49 0.175D-02 0.384D-04 -260.01753513 2690.639511 **********<br>
********** 0.617323 9<br>
50 0.199D-02 0.345D-04 -260.01748400 2690.637421 **********<br>
********** 0.615718 9<br>
51 0.136D-02 0.308D-04 -260.01747082 2690.631987 **********<br>
********** 0.613454 9<br>
52 0.311D-03 0.285D-04 -260.01746704 2690.633529 **********<br>
********** 0.613037 9<br>
53 0.367D-03 0.294D-04 -260.01743853 2690.633787 **********<br>
********** 0.612401 9<br>
54 0.108D-02 0.265D-04 -260.01735505 2690.628014 **********<br>
********** 0.612929 9<br>
55 0.638D-03 0.217D-04 -260.01727509 2690.636704 **********<br>
********** 0.610148 9<br>
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********** 0.610962 9<br>
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********** 0.611323 9<br>
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********** 0.612717 9<br>
59 0.680D-04 0.188D-04 -260.01725561 2690.646168 **********<br>
********** 0.612475 9<br>
60 0.336D-03 0.187D-04 -260.01726518 2690.648800 **********<br>
********** 0.613199 9<br>
61 0.498D-03 0.190D-04 -260.01724681 2690.647486 **********<br>
********** 0.612401 9<br>
62 0.480D-03 0.180D-04 -260.01722088 2690.642825 **********<br>
********** 0.612726 9<br>
63 0.212D-03 0.166D-04 -260.01720642 2690.645354 **********<br>
********** 0.611961 9<br>
64 0.215D-03 0.150D-04 -260.01719918 2690.642884 **********<br>
********** 0.612088 9<br>
65 0.991D-04 0.153D-04 -260.01720293 2690.644395 **********<br>
********** 0.612237 9<br>
66 0.169D-03 0.147D-04 -260.01720491 2690.645949 **********<br>
********** 0.612700 9<br>
67 0.124D-03 0.147D-04 -260.01720281 2690.646431 **********<br>
********** 0.612788 9<br>
68 0.560D-03 0.143D-04 -260.01720531 2690.647724 **********<br>
********** 0.614019 9<br>
69 0.835D-03 0.131D-04 -260.01721278 2690.652186 **********<br>
********** 0.615101 9<br>
70 0.936D-03 0.119D-04 -260.01722267 2690.653192 **********<br>
********** 0.616545 9<br>
71 0.283D-03 0.113D-04 -260.01722593 2690.654425 **********<br>
********** 0.616844 9<br>
72 0.240D-03 0.113D-04 -260.01722259 2690.653953 **********<br>
********** 0.616499 9<br>
73 0.158D-03 0.110D-04 -260.01721965 2690.650994 **********<br>
********** 0.616466 9<br>
74 0.226D-03 0.107D-04 -260.01722153 2690.652897 **********<br>
********** 0.616550 9<br>
75 0.187D-03 0.105D-04 -260.01722383 2690.652863 **********<br>
********** 0.616718 9<br>
76 0.582D-04 0.106D-04 -260.01722505 2690.653255 **********<br>
********** 0.616676 9<br>
77 0.166D-03 0.107D-04 -260.01722620 2690.654583 **********<br>
********** 0.617238 9<br>
78 0.105D-03 0.107D-04 -260.01722518 2690.653855 **********<br>
********** 0.616998 9<br>
79 0.128D-03 0.106D-04 -260.01722547 2690.653776 **********<br>
********** 0.616574 9<br>
80 0.948D-04 0.106D-04 -260.01722615 2690.654330 **********<br>
********** 0.616932 9<br>
81 0.904D-04 0.105D-04 -260.01722728 2690.654352 **********<br>
********** 0.616974 9<br>
82 0.205D-03 0.105D-04 -260.01722495 2690.653730 **********<br>
********** 0.616871 9<br>
83 0.928D-04 0.105D-04 -260.01722586 2690.654404 **********<br>
********** 0.617174 9<br>
84 0.979D-04 0.104D-04 -260.01722343 2690.653925 **********<br>
********** 0.617110 9<br>
85 0.356D-03 0.104D-04 -260.01722429 2690.655113 **********<br>
********** 0.617190 9<br>
86 0.617D-03 0.101D-04 -260.01722638 2690.657460 **********<br>
********** 0.617747 9<br>
87 0.685D-03 0.972D-05 -260.01723291 2690.660194 **********<br>
********** 0.618454 9<br>
88 0.632D-04 0.958D-05 -260.01723358 2690.660000 **********<br>
********** 0.618326 9<br>
89 0.148D-03 0.954D-05 -260.01722993 2690.659823 **********<br>
********** 0.618069 9<br>
90 0.251D-03 0.930D-05 -260.01722349 2690.660147 **********<br>
********** 0.617885 9<br>
91 0.113D-03 0.849D-05 -260.01722178 2690.661689 **********<br>
********** 0.618141 9<br>
92 0.556D-04 0.824D-05 -260.01722131 2690.661087 **********<br>
********** 0.618004 9<br>
93 0.362D-04 0.818D-05 -260.01722099 2690.661024 **********<br>
********** 0.617877 9<br>
94 0.340D-03 0.813D-05 -260.01722228 2690.662157 **********<br>
********** 0.618078 9<br>
95 0.842D-04 0.802D-05 -260.01722307 2690.662614 **********<br>
********** 0.618386 9<br>
96 0.101D-03 0.803D-05 -260.01722157 2690.662409 **********<br>
********** 0.618296 9<br>
97 0.766D-04 0.791D-05 -260.01722034 2690.662209 **********<br>
********** 0.618132 9<br>
98 0.168D-03 0.762D-05 -260.01722107 2690.661589 **********<br>
********** 0.618712 9<br>
99 0.120D-03 0.693D-05 -260.01722239 2690.662161 **********<br>
********** 0.619058 9<br>
100 0.149D-04 0.685D-05 -260.01722232 2690.662007 **********<br>
********** 0.619015 9<br>
101 0.654D-04 0.690D-05 -260.01722210 2690.661420 **********<br>
********** 0.618777 9<br>
102 0.988D-04 0.702D-05 -260.01722309 2690.662583 **********<br>
********** 0.619155 9<br>
103 0.178D-03 0.695D-05 -260.01722133 2690.661823 **********<br>
********** 0.618687 9<br>
<div class="im"> 104 0.765D-04 0.654D-05 -260.01722065 2690.661229 **********<br>
********** 0.618535 9<br>
105 0.108D-04 0.645D-05 -260.01722068 2690.661167 **********<br>
********** 0.618503 9<br>
106 0.100D-03 0.644D-05 -260.01722162 2690.661419 **********<br>
********** 0.618649 9<br>
107 0.174D-03 0.647D-05 -260.01721990 2690.660855 **********<br>
********** 0.618305 9<br>
108 0.471D-04 0.645D-05 -260.01721955 2690.660679 **********<br>
********** 0.618189 9<br>
More than 300 records on file 4<br>
? Error<br>
? Too many records<br>
? The problem occurs in reservem<br>
<br>
</div><div><div></div><div class="h5">---------------------------------------<br>
Anastassia Alexandrova, Ph.D.<br>
Yale University<br>
Department of Chemistry<br>
225 Prospect Street<br>
New Haven, CT 06520-8107<br>
Phone: 203-432-6068<br>
Fax: 203-432-6068<br>
<a href="mailto:anastassia.alexandrova@yale.edu">anastassia.alexandrova@yale.edu</a><br>
<a href="http://zarbi.chem.yale.edu/%7Eanastassia/" target="_blank">http://zarbi.chem.yale.edu/~anastassia/</a><br>
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