I experienced a fatal QChem error in libmdc/newfileman.C when running a very large frequency calculation. My job input and the error are displayed here.
$molecule
0 1
Re 0.1098130906 -2.0933193501 0.0435076885
Ge -1.5299494875 -0.0653199920 0.0923160508
Si -4.5133946667 -1.4132684900 -0.0631677071
O -1.5657346320 -4.6774163513 0.4854480899
O 2.3751125372 -4.2154670012 -0.2351555913
O -0.5069991865 -1.9834652825 -3.0333932430
O 0.1993135476 -1.5098156875 3.1222905575
N -3.3679899182 -0.0147062206 -0.0147810702
C 0.2130146492 -1.7660633727 2.0103073494
C 1.6094071011 -3.3807089075 -0.1183895118
C -4.0066245243 1.2821084382 0.0579959573
C -3.7755096008 1.6195782000 -2.4998967321
H -3.0211970878 0.8413395859 -2.3665010228
C -0.2548233633 -2.0447030614 -1.9232573545
C -1.0169181156 -3.6897280047 0.3202707654
C -5.1288805461 3.1120483590 -1.0392000277
H -5.4070134908 3.6317960536 -1.9479226457
C -4.3256672721 1.9801031515 -1.1262006352
C -3.0931682013 2.8366907511 -3.1400042820
H -2.3949878243 3.3240496837 -2.4602010126
H -3.8314251994 3.5814043039 -3.4416777622
H -2.5472396174 2.5327064118 -4.0339579719
C -4.3740702105 1.8256341637 1.3061027588
C -3.7609612277 -2.6626617277 -1.2635236304
H -2.7168060875 -2.7000940243 -0.9444881170
C -5.5532285316 3.6096389916 0.1783151039
H -6.1734300516 4.4957110238 0.2217485207
C -4.8359527585 1.1047065770 -3.4778200940
H -5.6512334441 1.8264144237 -3.5682375219
H -5.2616997142 0.1497849686 -3.1803855534
H -4.3937374099 0.9732761471 -4.4677109178
C -6.2176267696 -0.8036893368 -0.6521234095
H -6.0078923420 -0.0374867347 -1.4005423259
C -5.1384216074 2.9875360821 1.3386698743
H -5.4262526895 3.4025801121 2.2969599687
C -3.4550845341 -2.5023882413 2.4268919812
H -3.0847779321 -3.4514904385 2.0377595952
H -3.6526893021 -2.6470217605 3.4934428374
H -2.6480082485 -1.7709372753 2.3434936098
C -3.9577164375 1.2286498063 2.6386963597
H -3.4694209502 0.2736965481 2.4459810310
C -2.9491105237 2.1456503756 3.3355664876
H -2.5654828934 1.6809304823 4.2462636038
H -3.4185790276 3.0931321903 3.6093765984
H -2.1082772410 2.3726395195 2.6850166783
C -7.0492400296 -1.8950029036 -1.3450153869
H -7.3202119724 -2.7020763081 -0.6614654963
H -6.5407346170 -2.3458671246 -2.1956645062
H -7.9840185807 -1.4636092222 -1.7141816861
C -5.8010968592 -3.1594883147 1.8674405383
H -5.4873777495 -4.1089218611 1.4333044804
H -6.7534844592 -2.8879961706 1.4137475647
H -5.9862024284 -3.3385351668 2.9307901158
C -4.7293855972 -2.0729218333 1.7002137246
H -5.1124994384 -1.1854783573 2.2141149835
C -4.3124552333 -4.0879790988 -1.1531805703
H -5.3786767709 -4.1383757692 -1.3811244245
H -4.1611015363 -4.5057772700 -0.1589808825
H -3.7967592638 -4.7438869116 -1.8606543549
C -3.7394791039 -2.1986028317 -2.7236855480
H -3.2612759013 -1.2254396471 -2.8408485849
H -4.7409968087 -2.1291121116 -3.1507664013
H -3.1786440884 -2.9096327705 -3.3361877915
C -5.1426196269 0.9837679781 3.5798344913
H -5.5448055215 1.9281823108 3.9521028066
H -4.8187006610 0.4033739953 4.4462940078
H -5.9596603263 0.4499615625 3.0948690649
C -7.0826960923 -0.1271040188 0.4199552558
H -6.6073924019 0.7557376726 0.8425535048
H -7.3249570520 -0.8078885437 1.2392174278
H -8.0312958674 0.1931355861 -0.0207470136
Re -0.1096201948 2.0935949950 -0.0446745605
Ge 1.5298409817 0.0656105290 -0.0932577475
Si 4.5130355033 1.4134551743 0.0650221633
O 1.5673713021 4.6775800462 -0.4824309372
O -2.3749502187 4.2161940098 0.2293729122
O 0.5049201260 1.9827919711 3.0326177773
O -0.1961161057 1.5095551096 -3.1233761010
N 3.3678582848 0.0148369784 0.0145091299
C -0.2109411496 1.7659536518 -2.0114467890
C -1.6091869341 3.3812305472 0.1147394403
C 4.0065536456 -1.2818258141 -0.0600705456
C 3.7758354480 -1.6229515999 2.4974040982
H 3.0211146429 -0.8449484538 2.3650711912
C 0.2532642443 2.0445269778 1.9223624651
C 1.0176805677 3.6900083906 -0.3194453857
C 5.1292598064 -3.1131209723 1.0343622010
H 5.4077189502 -3.6340348740 1.9423161009
C 4.3258469001 -1.9814630148 1.1231015500
C 3.0941930215 -2.8411166307 3.1362073604
H 2.3955158778 -3.3275667158 2.4562701535
H 3.8327643940 -3.5862093098 3.4361874856
H 2.5489434573 -2.5385311330 4.0310500977
C 4.3736946536 -1.8236365073 -1.3090088601
C 3.7604502236 2.6610736982 1.2671191179
H 2.7165773367 2.7000719907 0.9474428141
C 5.5534000335 -3.6089853692 -0.1839371364
H 6.1738468262 -4.4948184234 -0.2287216046
C 4.8362472287 -1.1088177224 3.4757855978
H 5.6520750639 -1.8300788006 3.5648090355
H 5.2611901246 -0.1531216367 3.1796911916
H 4.3942480232 -0.9792257249 4.4660133785
C 6.2170922877 0.8025267008 0.6533560262
H 6.0065690350 0.0343199657 1.3994965882
C 5.1381770842 -2.9854004637 -1.3433519543
H 5.4258004186 -3.3991083441 -2.3022835420
C 3.4562762276 2.5052899877 -2.4251014000
H 3.0859036718 3.4544447789 -2.0361991982
H 3.6548790026 2.6499756927 -3.4914597687
H 2.6489229808 1.7740596705 -2.3424919994
C 3.9568995162 -1.2247327009 -2.6405947089
H 3.4685804331 -0.2701175374 -2.4462817929
C 2.9481059798 -2.1407883394 -3.3384378674
H 2.5645537063 -1.6750273499 -4.2486315019
H 3.4173985049 -3.0880643594 -3.6132692814
H 2.1072453321 -2.3683929404 -2.6881050228
C 7.0487642733 1.8913426703 1.3499796076
H 7.3215179193 2.6997790181 0.6687438039
H 6.5394611877 2.3406507524 2.2009723243
H 7.9825682061 1.4581064081 1.7194726612
C 5.8015521049 3.1622345626 -1.8623088650
H 5.4867727779 4.1113963774 -1.4283469648
H 6.7532203855 2.8908667749 -1.4070091492
H 5.9885435225 3.3418118586 -2.9252436221
C 4.7297931205 2.0753979522 -1.6973717840
H 5.1135444973 1.1884259291 -2.2116692741
C 4.3133494869 4.0861084096 1.1597242867
H 5.3796177877 4.1349885080 1.3877467212
H 4.1624460972 4.5059963305 0.1663341454
H 3.7982432957 4.7411010731 1.8684698024
C 3.7376531854 2.1944617327 2.7264465154
H 3.2594699818 1.2210281040 2.8414708728
H 4.7388025354 2.1243817761 3.1542771744
H 3.1761838284 2.9043725341 3.3396443867
C 5.1414510031 -0.9783723476 -3.5818144401
H 5.5432299866 -1.9221926422 -3.9560255439
H 4.8172512561 -0.3963018476 -4.4470448689
H 5.9588302029 -0.4456162910 -3.0962797187
C 7.0824736945 0.1282414984 -0.4199382174
H 6.6067386275 -0.7530597131 -0.8452830378
H 7.3259469154 0.8110267896 -1.2371703527
H 8.0304514240 -0.1940259600 0.0206278908
$end
$rem
JOBTYPE freq
METHOD wB97M-V
BASIS def2-TZVP
MAX_SCF_CYCLES 1200
SCF_ALGORITHM gdm
MEM_TOTAL 2000000
$end
Error: Q-Chem fatal error occurred in module libmdc/newfileman.C, line 376:
FileMan error: Error positioning pointer with offset 18446744056574488544 in file UNKNOWN FILE
I have also tried the job with ECP (def2-ecp), but I got the same error.
Also with the same setup but different basis set (def2-SVP instead of def2-TZVP) I could run the calculations.
Do you have any insights as to the cause of this error? Could it be related to the large job size or requested memory?
Thank you for your help.