| 2:01:01 PM PDT - Mon, Jul 6th 2015 |
|
I am trying to run jobs about the size of the one below. However, I usually run into issues with the energy failing to converge no matter what size of iterations are used, or I receive a write failure where the disk runs out of space. It seems like there are hundreds of iterations for what should be just a simple job of finding the electric field gradient values. I have tried lowering the convergence energy, density, and gradient to get the jobs to converge easier.
Does anyone have any suggestions on how to get the jobs to converge?
title "O33B18Cs6"
echo
charge 0
geometry
zmatrix
B
O 1 B1
B 2 B2 1 A1
O 3 B3 2 A2 1 D1
B 4 B4 3 A3 2 D2
O 1 B5 2 A4 3 D3
O 5 B6 4 A5 3 D4
B 7 B7 5 A6 4 D5
O 8 B8 7 A7 5 D6
B 9 B9 8 A8 7 D7
O 10 B10 9 A9 8 D8
B 11 B11 10 A10 9 D9
O 8 B12 7 A11 5 D10
O 12 B13 11 A12 10 D11
B 14 B14 12 A13 11 D12
O 15 B15 14 A14 12 D13
B 16 B16 15 A15 14 D14
O 17 B17 16 A16 15 D15
B 18 B18 17 A17 16 D16
O 15 B19 14 A18 12 D17
O 19 B20 18 A19 17 D18
B 21 B21 19 A20 18 D19
O 22 B22 21 A21 19 D20
B 23 B23 22 A22 21 D21
O 24 B24 23 A23 22 D22
B 25 B25 24 A24 23 D23
O 22 B26 21 A25 19 D24
O 10 B27 9 A26 8 D25
O 1 B28 2 A27 3 D26
O 22 B29 21 A28 19 D27
Cs 30 B30 22 A29 21 D28
O 17 B31 16 A30 15 D29
B 32 B32 17 A31 16 D30
O 33 B33 32 A32 17 D31
B 34 B34 33 A33 32 D32
O 35 B35 34 A34 33 D33
B 36 B36 35 A35 34 D34
O 37 B37 36 A36 35 D35
B 38 B38 37 A37 36 D36
O 39 B39 38 A38 37 D37
B 40 B40 39 A39 38 D38
O 41 B41 40 A40 39 D39
B 42 B42 41 A41 40 D40
O 39 B43 38 A42 37 D41
O 3 B44 2 A43 1 D42
O 41 B45 40 A44 39 D43
Cs 46 B46 41 A45 40 D44
O 39 B47 38 A46 37 D45
Cs 48 B48 39 A47 38 D46
O 33 B49 32 A48 17 D47
O 1 B50 2 A49 3 D48
O 33 B51 32 A50 17 D49
Cs 52 B52 33 A51 32 D50
O 15 B53 14 A52 12 D51
Cs 54 B54 15 A53 14 D52
O 10 B55 9 A54 8 D53
Cs 56 B56 10 A55 9 D54
variables
B1 1.4933267
B2 1.4723081
A1 108.50604
B3 1.4723843
A2 117.30307
D1 -71.697869
B4 1.4777681
A3 104.87821
D2 25.689124
B5 1.5587423
A4 109.29215
D3 42.670410
B6 1.5574991
A5 116.44909
D4 -147.56918
B7 1.5517347
A6 131.26520
D5 120.01366
B8 1.4543646
A7 114.97480
D6 83.250092
B9 1.4788624
A8 102.45033
D7 -101.33543
B10 1.4966018
A9 108.59953
D8 -79.078075
B11 1.4806887
A10 103.91541
D9 75.861806
B12 1.5463256
A11 125.74615
D10 -70.893680
B13 1.5288641
A12 115.11474
D11 91.708305
B14 1.5455951
A13 126.95552
D12 61.708473
B15 1.5292246
A14 107.31751
D13 175.09356
B16 1.5004962
A15 115.35417
D14 108.90012
B17 1.4462787
A16 115.54528
D15 54.101566
B18 1.4568338
A17 99.572528
D16 -69.758158
B19 1.5374278
A18 114.40999
D17 -59.197499
B20 1.4872651
A19 114.83488
D18 -93.983725
B21 1.4864244
A20 110.35782
D19 113.70360
B22 1.5063243
A21 111.66454
D20 -144.89744
B23 1.4825930
A22 103.18930
D21 179.49888
B24 1.4699173
A23 114.10797
D22 72.878222
B25 1.4895818
A24 104.81291
D23 -58.124534
B26 1.4970145
A25 105.04129
D24 96.932405
B27 1.4927599
A26 107.45863
D25 160.14065
B28 1.4383230
A27 109.86632
D26 156.27158
B29 1.5150253
A28 109.90406
D27 -23.790699
B30 3.3274603
A29 152.21223
D28 -70.555416
B31 1.5238340
A30 121.36929
D29 -140.89125
B32 1.5423121
A31 123.76390
D30 122.88535
B33 1.5280947
A32 113.68388
D31 -63.969951
B34 1.5428430
A33 119.86413
D32 -143.43733
B35 1.4688264
A34 118.67865
D33 24.004356
B36 1.4672408
A35 105.30879
D34 16.026285
B37 1.4796185
A36 119.16427
D35 90.499806
B38 1.4984057
A37 112.61487
D36 53.918199
B39 1.4948553
A38 109.32738
D37 165.70485
B40 1.4713000
A39 108.67509
D38 71.414572
B41 1.4623098
A40 119.43268
D39 57.784258
B42 1.4671968
A41 104.43425
D40 -53.752368
B43 1.5023480
A42 111.03426
D41 -70.915960
B44 1.4685403
A43 119.25382
D42 84.754268
B45 1.4612451
A44 120.21712
D43 -127.51910
B46 2.9087897
A45 107.16677
D44 38.970018
B47 1.4769631
A46 110.06635
D45 48.663956
B48 2.9053307
A47 105.48914
D46 57.623455
B49 1.5037730
A48 106.93971
D47 172.32290
B50 1.5049111
A49 104.40051
D48 -93.645907
B51 1.4723390
A50 108.26191
D49 56.351475
B52 2.9087485
A51 107.89810
D50 160.08556
B53 1.4708498
A52 107.51640
D51 59.862218
B54 2.9061311
A53 106.39594
D52 171.89758
B55 1.4938700
A54 108.87862
D53 38.740510
B56 3.4257929
A55 119.70612
D54 -58.664720
end
end
basis noprint
B library 6-31G*
O library 6-31G*
H library 6-31G*
Cs library crenbl_ecp
end
ecp
Cs library crenbl_ecp
end
dft
iterations 1000
end
property
efieldgrad
end
task dft property
|