Failure to converge DFT geometry opt after ~40 steps

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Hi all,
I am trying to optimize a 10mer. My input file looks like the following:

start input
memory total 56000 mb


geometry noautoz
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C -1.39146878 55.20610555 2.26432311
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C 4.45763683 -29.68070020 2.73364445
H 7.48188469 -31.18200326 3.06605631
H 6.47108892 -27.63645485 0.91113434
H 3.45790948 -29.70077103 3.16514310
C 3.88979279 -27.53053437 1.54580646
C 5.00636803 -31.71593974 4.12407594
H 5.78091788 -32.48586246 4.17790192
H 4.07398389 -32.18361218 3.79337245
H 4.83743678 -31.34779303 5.14358618
C 8.56783944 -29.29829594 1.46172877
H 8.76710475 -30.05633311 0.68717054
H 9.28192221 -29.49218042 2.26454145
H 8.77766670 -28.31697663 1.03135321
C -0.52960725 -35.06879441 0.53845837
C 0.76531723 -34.55786692 0.89346111
C 1.07121876 -33.13283081 1.03897946
C 0.07597958 -32.11435372 0.83165584
C -1.21724315 -32.63619070 0.51865191
C -1.51671565 -34.04383935 0.35789045
N 2.34786548 -32.91469066 1.37967318
N 1.82506225 -35.33949387 1.12593165
S 3.09073512 -34.37067793 1.49613166
H 4.33676667 -26.53987913 1.44148966
N -2.79148236 -34.39743175 0.01917070
N -2.21720960 -31.72625691 0.36756384
C -3.72845994 -33.49086005 -0.13231072
C -3.43754438 -32.09812570 0.06491495
C -4.49676544 -31.03743422 -0.06865152
H -4.07974224 -30.06558990 0.19668207
H -5.35394943 -31.24625436 0.58172803
H -4.88132442 -30.98671135 -1.09464474
C -5.11312098 -33.95408556 -0.50388120
H -5.09115913 -35.01293468 -0.76427641
H -5.51229108 -33.38944832 -1.35304571
H -5.80835603 -33.81666753 0.33364358
C -0.80214911 -42.90478099 0.33405773
C -1.98558148 -42.24784441 -0.04470223
C -1.88130720 -40.85377406 -0.07987267
C -0.59730572 -40.40762252 0.30602938
S 0.48724653 -41.70420745 0.66600894
H -2.88254208 -42.80365011 -0.26227712
C -0.77366378 -36.48313707 0.39657140
C -1.96495516 -37.13160874 0.02662833
C -1.86415460 -38.52201307 0.00028143
C -0.58639235 -38.98979046 0.34958508
S 0.51105609 -37.70592773 0.70716983
H -2.84815636 -36.55784197 -0.20282629
C -2.74071479 -39.66973186 -0.31710132
C -5.62837090 -42.51826968 -2.41358930
C -6.95710150 -42.33570161 -2.01234956
C -7.36699328 -41.16316133 -1.35234058
C -6.37933446 -40.29398011 -0.89252783
C -5.02248242 -40.46406391 -1.24590229
C -4.65031659 -41.67247418 -1.87015458
H -7.72824514 -42.98831023 -2.40898563
H -6.66483159 -39.44410470 -0.28026325
H -3.61754712 -41.78629450 -2.19017933
C -4.04362707 -39.53650283 -0.66460661
C -5.21743846 -43.72322731 -3.22799333
H -6.03634312 -44.44174761 -3.32184760
H -4.35480958 -44.24063684 -2.79515248
H -4.93316847 -43.41083077 -4.23989728
C -8.81602002 -40.97960607 -0.95925252
H -9.13439904 -41.67003590 -0.16744212
H -9.46991307 -41.16458609 -1.81710595
H -8.99685225 -39.96352609 -0.59791208
C -0.21717808 -47.31359900 0.77338479
C -1.46068288 -46.71648697 0.37634754
C -1.66417524 -45.27463141 0.22182167
C -0.61122277 -44.32528164 0.46640272
C 0.62126891 -44.93050115 0.85813376
C 0.81728338 -46.35665773 1.02615939
N -2.91109500 -44.97094832 -0.16271231
N -2.56354220 -47.42427608 0.10620513
S -3.74545803 -46.37241801 -0.30576201
H -4.42532171 -38.51236287 -0.63843078
N 2.04221143 -46.79550314 1.44415347
N 1.66867306 -44.08852207 1.07555529
C 3.02386314 -45.95319635 1.66006118
C 2.83952034 -44.54222893 1.45077397
C 3.95786184 -43.55573568 1.65252385
H 3.62456624 -42.55781606 1.36678663
H 4.83595712 -43.82209302 1.05317900
H 4.28252859 -43.53069424 2.69977263
C 4.34882741 -46.50918006 2.11230089
H 4.23348727 -47.55594866 2.39634684
H 4.74918024 -45.95338785 2.96605600
H 5.08851187 -46.44701269 1.30398863
C -0.43805369 -55.14320675 0.55975708
C 0.77174062 -54.59648286 1.00686684
C 0.75510710 -53.20010812 1.13896023
C -0.48572831 -52.65168289 0.75816652
S -1.64068950 -53.84416050 0.28896954
H 1.62417130 -55.22645141 1.20210588
C -0.06342945 -48.74749446 0.87633201
C 1.07447642 -49.48406873 1.24193166
C 0.88844713 -50.86889590 1.19582615
C -0.40634529 -51.23274427 0.80130475
S -1.41311185 -49.87031849 0.48342671
H 1.98636035 -48.97818953 1.51521140
C 1.68458853 -52.08929978 1.45602250
C 4.32488959 -55.28218794 3.35097700
C 5.69851416 -55.06604724 3.16622271
C 6.17382861 -53.96573638 2.43413997
C 5.26585446 -52.97267260 2.06953309
C 3.87754310 -53.14675499 2.25304850
C 3.43207470 -54.28482100 2.94301850
H 6.38748394 -55.88342963 3.39202418
H 5.61630105 -52.10106340 1.52022877
H 2.38178294 -54.37390646 3.20138688
C 2.97961904 -52.05817117 1.85883827
C 3.82697212 -56.48052462 4.12571783
H 4.61431235 -57.23288637 4.22840076
H 2.98275926 -56.94462842 3.60288936
H 3.48296945 -56.21671687 5.13115617
C 7.64689689 -53.83084810 2.12486690
H 7.93495271 -54.50068460 1.30194229
H 8.27370549 -54.10794134 2.97716111
H 7.89950439 -52.81229878 1.81931739
C -1.25369824 -59.38377127 -0.30012151
C 0.00076827 -58.97219144 0.17829413
C 0.28218308 -57.56850084 0.48875183
C -0.71598464 -56.53962018 0.30612484
C -1.97499789 -57.01607204 -0.15868374
C -2.22871040 -58.41039489 -0.46033445
N 1.53286083 -57.38862041 0.93886189
N 1.04510593 -59.79311306 0.39852683
S 2.26480808 -58.85530264 0.95169459
H 3.43385015 -51.06772752 1.88502101
N -3.46599583 -58.80434720 -0.92505325
N -2.98440541 -56.11313569 -0.32811270
C -4.39892343 -57.90234136 -1.07660715
C -4.15627154 -56.50515863 -0.76005470
C -5.23798886 -55.47189911 -0.92157136
H -4.87057645 -54.50057422 -0.58942189
H -6.12921325 -55.73305804 -0.33889600
H -5.55662065 -55.39047212 -1.96795050
C -5.74235926 -58.35537539 -1.58392676
H -5.69764903 -59.42052029 -1.81400827
H -6.03787350 -57.80706741 -2.48537352
H -6.52435499 -58.18913532 -0.83342184
H -1.46243772 -60.41915655 -0.53592956
end

basis
C library 6-31G*
S library 6-31G*
H library 6-31G*
N library 6-31G*
end

dft
XC B3LYP
NOIO
NOPRINT
DIRECT
MAXITER 150
end

task dft optimize



The odd thing is that after ~40 steps, I get the following error:



dft optimize failed                                                                                0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
3: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching
convergence criteria
-----------------------------

This is despite the fact that the energy, in general, appears to be converging. The energy appeared to be converged up to the tenths decimal place prior to the error message. In order to show this, I tried attaching the resulting output file, but it does not look like there is an option for this forum. Any ideas on what is going on and how I can fix this issue?

Cheers,
Zack

Gets Around
Threads 1
Posts 147
Did the calculation actually fail during the SCF procedure or did you run out of geometry optimization steps? If you ran out of geometry optimization steps, just add

driver
maxiter 200
end

to your input to increase the number of geometry optimization steps. If it failed during the SCF without using the 150 SCF steps that you specified in your input, then copy and paste the information from the output around the last SCF cycle, i.e. the bit that shows the energy and other convergence information per step but before the output of the orbital information.


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