[molpro-user] resptriction on the number of charges in a lattice
Anastassia Alexandrova
anastassia.alexandrova at yale.edu
Tue Apr 14 20:23:01 BST 2009
Dear Recordo,
Thank you for your reply!
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;
cpmcscf,grad,1.1,spin=0.0,accu=1.0d-7,record=5101.1}
{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/
---------------------------------------
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