Large system Hessian crash

Hello!

When computing the Hessian of a large molecule (469 atoms, 3514 basis functions) I am getting the following error:

Q-Chem fatal error occurred in module forms2/ShlPairs.C, line 54: In ~ShlPairs: s2Ints != 0.

I have tried increasing MEM_TOTAL and MEM_STATIC, as well as CPSCF_NSEG. Based on other slightly smaller frequency jobs i’ve run successfully, and assuming a scaling of O(N^2M/Nseg), where N=number of basis functions and M=number of atoms, I believe 800 GB should be sufficient for this job, but I might be wrong.

I am using QChem 6.2.0, and the following input:

$molecule
0 1
 Se       -8.7619444159   -5.2655452890   -3.7268902875
 Cd       -5.6071128240   -4.0367014221   -6.6492089737
 Se       -3.9706977989   -3.5126894772   -8.7852186730
 Cd       -6.8067576501   -7.6749011913    1.2256805590
 Se       -5.4287374677   -7.5757462025   -1.1230961641
 Cd       -6.5973529539   -6.6910708187   -3.4977987454
 Se       -4.7728618136   -6.5146845229   -5.7568756219
 Cd       -2.5345163883   -6.5763034063   -4.1401282536
 Se       -0.5691465116   -5.8599246205   -6.0278135661
 Cd       -2.6815593767   -5.4986173908   -7.6258820608
 Se       -2.0605925966   -9.9950850869    1.0775822650
 Cd       -3.2869171830   -9.3439877561   -1.1997268836
 Se       -2.0378656030   -9.1532499465   -3.5768540151
 Cd        0.3952212792   -8.5900322448   -2.5510068260
 Se        2.6463430493   -8.3162695580   -3.9861895696
 Cd        2.0303784444   -6.7603611911   -5.9904064700
 Se       -9.5937657818   -0.8587538291   -2.8789016779
 Cd       -6.3283254765    0.2462807320   -5.9456813032
 Se       -4.9705401589    0.8080745548   -8.1513578871
 Cd       -8.4960777075   -3.5570396404    1.0253685092
 Se       -6.3258152321   -3.1701253691   -0.6104585808
 Cd       -7.8044050451   -2.8512029639   -3.0074991676
 Se       -5.7830681804   -2.1317703112   -4.7884619896
 Cd       -3.3791077913   -2.0743283409   -3.5866045668
 Se       -1.5976822523   -1.3912282008   -5.5824961528
 Cd       -3.0336363850   -1.0564832698   -7.9880875222
 Se       -1.1118599268    0.2906232773   -9.6815669770
 Cd        1.2513209167   -0.4065543899   -8.4802779436
 Se       -8.8014127243   -6.0385534361    2.0341458257
 Cd       -7.1183204580   -5.8724982313    4.1098720788
 Se       -3.2873936226   -5.5270334449    2.0965326182
 Cd       -4.4449598561   -5.0946880856   -0.3887545125
 Se       -2.7066652273   -4.4465866687   -2.4241371265
 Cd       -0.2199037099   -4.1178088442   -1.4061488787
 Se        1.7323548029   -3.7370935201   -3.2582842362
 Cd        0.3383175271   -3.3015616111   -5.6198029374
 Se        1.8400140532   -2.9361051550   -7.8838640079
 Cd        4.1936466077   -2.7927348982   -6.6088314093
 Se        6.6861376786   -2.5390570360   -7.7455659445
 Se       -5.9556853702   -8.2827362387    3.7784842720
 Cd       -3.4375943233   -7.4156657575    4.3257320621
 Se       -0.1475999164   -7.5058022550    3.9185578558
 Cd       -1.4197137635   -7.4385772096    1.3930218509
 Se        0.2713080104   -6.6398672320   -0.5657523418
 Cd        2.6829762272   -6.6795801239    0.5482363102
 Se        5.0031346636   -6.1040081655   -0.7874963911
 Cd        3.6959946933   -5.8936194897   -3.1451582903
 Se        4.7269032036   -5.3471182067   -5.6202525262
 Cd        7.0059319931   -3.9060604877   -5.3397826154
 Cd        2.1218888312   -9.3133492414    3.7684818347
 Se        3.4338164083   -9.1965599821    1.3273594047
 Cd        5.6360019296   -7.7669854378    1.6821645218
 Se      -10.0254250450    3.6606057983   -2.4394718515
 Cd       -6.6443084828    4.5906014587   -5.3443853622
 Se       -5.0037255325    5.2584318862   -7.4146409345
 Cd       -9.0197164142    0.6452161460    1.6180673073
 Se       -6.9582046061    1.3513974050   -0.0198559084
 Cd       -8.4130275768    1.4831893263   -2.4292885093
 Se       -6.3197106799    2.2367591510   -4.1183169013
 Cd       -3.9096722921    2.2829226226   -2.9273141381
 Se       -2.1107669606    2.9658864998   -4.8870171079
 Cd       -3.5353893585    2.9219986007   -7.3438381036
 Se       -1.4685887683    2.7731183737   -9.2924394992
 Cd        0.5444893597    3.7056865246   -7.6512780152
 Se       -8.8418594782   -1.6655687590    2.9080542114
 Cd       -6.5728768027   -1.6241233250    4.3659017330
 Se       -4.2392954348   -1.1780001869    2.6739621365
 Cd       -5.2934805255   -0.8000356382    0.1353567566
 Se       -3.3451338300   -0.0793994202   -1.7085020295
 Cd       -0.9460394990    0.0540533859   -0.5051713500
 Se        0.9470177188    0.6686888215   -2.3820284109
 Cd       -0.3483459471    0.8811770358   -4.7787130757
 Se        1.6262992637    1.4968507107   -6.6017014620
 Cd        4.1570187916    1.6771819300   -5.6568480616
 Se        6.2315574920    2.1315357632   -7.3552321487
 Se       -6.5946050821   -3.9383279015    5.8152343811
 Cd       -4.2188717711   -4.1514250592    6.8895222025
 Se       -0.6525007184   -3.1860289534    4.8551732609
 Cd       -2.2668585016   -3.0668407047    2.5563420669
 Se       -0.3311022405   -2.3219703480    0.6788128929
 Cd        2.2531234723   -2.1285036412    1.5024749961
 Se        4.1831097883   -1.5371253803   -0.2958677239
 Cd        2.8216146738   -1.3333187920   -2.6376578757
 Se        4.5471462684   -0.8043184776   -4.6703267805
 Cd        6.9624327413   -0.6484748210   -3.4590523889
 Se        9.4468505515   -0.5701552068   -4.7881723501
 Cd        7.6238968909   -0.2008272136   -6.8791690565
 Se       -2.9663703682   -6.5295303165    6.9706416488
 Cd       -0.3803489239   -6.7608847944    6.5458164781
 Se        2.2331174046   -5.5814249955    6.8783471675
 Cd        1.1943350730   -5.1366708526    4.2495629165
 Se        2.9679560160   -4.5922694708    2.3841135401
 Cd        5.4773212118   -4.4832613547    3.4205995302
 Se        7.6172065241   -3.7965512926    1.8327424919
 Cd        5.9784690404   -3.6196648040   -0.3430350749
 Se        7.4339520212   -3.2796655310   -2.6717076091
 Cd        9.7854512212   -1.9427308013   -2.3817312977
 Cd        3.8585599736   -8.1179424070    5.5905285490
 Se        6.0858977508   -6.9993187463    4.2707969642
 Cd       -8.7391694074    4.7277257447    2.6909122199
 Se       -7.3573783182    5.8818415755    0.7721746264
 Cd       -8.3136861193    5.5322832903   -1.8496283866
 Se       -6.5938063703    6.7885726473   -3.6579060336
 Cd       -4.4005272395    6.8886455604   -2.0142120191
 Se       -2.3233349872    7.4974525770   -3.7814479522
 Cd       -4.1612131067    6.9922804407   -5.6386853015
 Se       -9.5810702776    2.4767955521    3.6036914934
 Cd       -7.1394668835    2.2800884424    4.7844359306
 Se       -4.9134653717    3.1859047388    3.2597367888
 Cd       -5.6972707134    3.5984623729    0.6894465654
 Se       -3.8419009726    4.3635430596   -1.1132929506
 Cd       -1.5053778376    4.3811519726    0.2263597868
 Se        0.4356919640    5.1717636510   -1.5403508597
 Cd       -0.7938667975    5.2170201729   -4.0598633278
 Se        0.6442674992    5.9999340587   -6.2611289172
 Cd        3.0637571440    6.1401352050   -5.0614026142
 Se        5.4564640630    6.7705021660   -6.2751847812
 Se       -6.3222594907    0.2998525271    6.3495530108
 Cd       -3.8133953165    0.0704877364    7.2401463130
 Se       -1.6417169348    0.9296426577    5.5514971021
 Cd       -3.0448723764    1.1823452893    3.1851940725
 Se       -0.9943723960    1.9950263474    1.4470590831
 Cd        1.6271553143    2.0796881763    2.1986257873
 Se        3.5469025971    2.8232533577    0.4549464834
 Cd        2.1448662073    3.0674431893   -1.8771111981
 Se        3.8514857681    3.7279794085   -3.9003668779
 Cd        6.1690445323    3.7828051752   -2.5472900636
 Se        8.3812036804    5.1137221610   -3.8054228611
 Cd        6.8729929868    4.4759680297   -6.2341111585
 Se       -3.2310758358   -2.2365893010    8.4926563482
 Cd       -0.8277024377   -2.6933683277    7.5485448052
 Se        1.6334508360   -1.1102274512    7.6411752318
 Cd        0.5037569794   -0.7243200065    5.0437245088
 Se        2.5528044702   -0.1682931768    3.4175650662
 Cd        5.2405133848   -0.0740505761    4.3306424660
 Se        7.0700908472    0.6289554403    2.4861917716
 Cd        5.4112023276    0.7927687276    0.3919101920
 Se        7.0365758919    1.4136672545   -1.7015803193
 Cd        9.6621037127    1.6734022316   -0.8156425501
 Cd        3.3760782680   -3.1157371082    6.8952387325
 Se        5.6234457628   -2.5589367577    5.4446636157
 Cd        8.3286794363   -3.0815617754    4.6813760988
 Se       10.4376380412   -1.6780594796    4.3691126289
 Cd        9.2009341618   -1.2632339720    2.0746738051
 Se       10.6547181343   -0.7161643421   -0.1801517213
 Se       -4.8854236048    7.9271966832    4.2817989047
 Cd       -5.6139851384    7.8473117072    1.7125023777
 Se       -4.5085549672    9.0396906491   -0.4039221358
 Cd       -1.9495423429    8.7653751790    0.4192375357
 Se        0.1827832555    9.7365550108   -0.8034444621
 Cd        0.1044621874    8.8879122348   -3.3420554482
 Se       -7.0988479999    4.6168186986    6.3897420390
 Cd       -5.5263603649    3.3517700788    8.0572988883
 Se       -2.4348102439    5.2739806902    6.5547284105
 Cd       -4.8649257050    5.2974016724    4.9656413685
 Se       -1.7143878236    6.5079433795    2.0340171394
 Cd        0.8251387877    6.3880749099    2.7797003694
 Se        3.0841956284    7.2899151048    1.6378916633
 Cd        1.8802665170    7.5431071117   -0.8506690060
 Se        2.8256244927    8.2025540485   -3.2974975602
 Cd        6.2844138830    6.9956824457   -3.7058942701
 Se       -3.7931866086    1.9032487374    9.3768161069
 Cd       -1.7654374654    3.4425343528    8.6718800939
 Se        0.8772854474    3.5296544711    8.0707515067
 Cd       -0.6082805336    3.3986531123    5.5528699665
 Se        1.5553417670    4.0883135372    4.0924895252
 Cd        4.2198294903    4.2227175190    4.9660565699
 Se        6.3164723693    4.9168473785    3.4252950890
 Cd        4.7716350867    5.1435406985    1.2430050399
 Se        6.0233586277    6.1167123130   -1.0004520886
 Cd        8.6118002004    5.3919050501   -0.9132214196
 Cd        2.5971223446    1.4149734368    7.6797670923
 Se        4.9176671054    1.8968464494    6.2971654825
 Cd        7.3875896501    3.1516192047    6.0765926124
 Se        9.7749989558    2.8985423668    5.2400775690
 Cd        8.5167012019    3.0586432999    2.9123740033
 Se        9.9758981732    3.8479575468    0.7234446239
 Cd       -2.1506803547    7.4299832919    4.6732201619
 Se        0.6760382604    8.0448344635    5.1138513896
 Cd        3.3645685513    7.8399796019    4.4502602692
 Cd        1.4678734040    6.0144612512    6.8928084193
 Se        4.0889224756    6.4531117670    6.6396003093
 C        -8.7369252659   -3.7503522402   -7.6554045775
 N        -7.7973343923   -4.7281125490   -7.0756947392
 H        -8.3010053159   -3.2838895890   -8.5431343777
 H        -8.9280085853   -2.9838807318   -6.9012058949
 H        -9.7010469299   -4.1982301942   -7.9233713077
 H        -7.7078243380   -5.5629170054   -7.6510477312
 H        -8.1027588489   -5.0019629470   -6.1229508065
 C        -7.5544375500  -10.8629518699    0.7851475142
 N        -8.1763756463   -9.6193689542    1.2561581192
 H        -6.6299345796  -11.0192344997    1.3483238993
 H        -7.2984470837  -10.7547348165   -0.2726506911
 H        -8.1933405567  -11.7476302002    0.9055297930
 H        -8.3262947706   -9.6094609804    2.2638161433
 H        -9.0381383898   -9.3751688036    0.7763812305
 C        -6.3609639949   -9.9636955895   -3.9880377030
 N        -7.0530123115   -8.7939812503   -4.5452151220
 H        -6.6486775359  -10.0786825965   -2.9392354258
 H        -5.2827765035   -9.7796322652   -4.0215877682
 H        -6.5783263102  -10.8949840361   -4.5290192781
 H        -8.0646165408   -8.8849456138   -4.5730885326
 H        -6.6833273401   -8.5233130105   -5.4561377411
 C        -2.1301011178   -8.6676325078   -8.1260179887
 N        -3.0542062411   -7.6166284269   -8.6016156114
 H        -2.1569557149   -8.6958981282   -7.0337172452
 H        -1.1090498231   -8.4224286452   -8.4250440717
 H        -2.3886035109   -9.6612105050   -8.5115975949
 H        -3.9859694866   -7.7353873074   -8.1990690074
 H        -3.1111340347   -7.5612481893   -9.6152207595
 C        -3.3204230472  -12.4711714930   -1.8527294431
 N        -4.2880571147  -11.5265302251   -1.2651151470
 H        -2.3909898554  -12.4036894760   -1.2812502843
 H        -3.1023739048  -12.1710750745   -2.8805912799
 H        -3.6689279351  -13.5119822764   -1.8406138176
 H        -4.3902247929  -11.6499531150   -0.2597870670
 H        -5.1923814348  -11.5398585601   -1.7252158729
 C         1.1537425069  -11.5954548881   -1.7297619898
 N         0.9070344223  -10.3063059426   -1.0609012297
 H         1.9940360161  -11.4859700558   -2.4202471662
 H         0.2705411932  -11.8750725620   -2.3110201968
 H         1.3821231881  -12.4048323265   -1.0241199208
 H         1.7250986567   -9.9841715716   -0.5346053207
 H         0.0948392923  -10.3310714695   -0.4301050474
 C         2.0145199699   -7.2491729385   -9.2322034954
 N         2.6208343178   -6.3975351549   -8.1928558799
 H         0.9276016039   -7.1556246738   -9.1686456321
 H         2.2840299286   -8.2938184333   -9.0584484307
 H         2.3296927104   -6.9670923487  -10.2433440735
 H         2.3616309218   -5.4093104353   -8.3114799043
 H         3.6394299408   -6.4529284748   -8.1594709271
 C        -9.4759741605    1.0400143325   -6.5062093384
 N        -8.6356498860   -0.1342439582   -6.2076273384
 H        -9.0807914610    1.5639385101   -7.3823678986
 H        -9.4513007942    1.7034834694   -5.6379217882
 H       -10.5229788976    0.7726976442   -6.6908368098
 H        -8.7179569619   -0.8469582135   -6.9287937624
 H        -8.9074983340   -0.5361401690   -5.2932163626
 C       -11.5241773193   -3.8871175050    0.0807019714
 N       -10.2230882337   -3.6003447480   -0.5580904642
 H       -11.7596161317   -3.0914356475    0.7926237800
 H       -11.4483275117   -4.8234240262    0.6393537186
 H       -12.3399727929   -3.9654203437   -0.6477521196
 H       -10.2307002403   -2.7123962245   -1.0737192056
 H        -9.9584459439   -4.3346057813   -1.2229443227
 C         3.8150587602   -0.8465938528  -10.5086062018
 N         3.1299961479    0.2547255789   -9.7960227202
 H         3.0960983667   -1.3715792162  -11.1408962392
 H         4.2062891135   -1.5565622370   -9.7772551888
 H         4.6479633444   -0.4914259873  -11.1268738798
 H         2.7760887773    0.9612545479  -10.4371599144
 H         3.7479503727    0.7040724818   -9.1181441199
 C        -2.1862108361  -10.5806048672    4.8766584982
 N        -3.2313400291   -9.6245356177    5.2515450609
 H        -1.2101634513  -10.1193040732    5.0560777942
 H        -2.2647448282  -10.7705833854    3.8015446028
 H        -2.2516306091  -11.5335635622    5.4232140645
 H        -3.2384793614   -9.3772509644    6.2397986157
 H        -4.1661729691   -9.9101807715    4.9581859880
 C        10.0279207413   -5.2624652186   -5.1686642646
 N         9.2740269754   -4.2015318253   -5.8512771575
 H         9.6521761043   -6.2385382880   -5.4845745824
 H         9.8566071163   -5.1723430073   -4.0926332442
 H        11.1075086389   -5.2250062707   -5.3681324168
 H         9.2619273752   -4.2868001252   -6.8653616888
 H         9.5771210810   -3.2532309891   -5.5985284667
 C         1.5009270072  -12.2266982153    2.4338401935
 N         0.7571125488  -11.1224425652    3.0744767130
 H         2.1365969859  -12.7184502569    3.1747942121
 H         2.1505502847  -11.8108574749    1.6602142615
 H         0.8346363517  -12.9730107295    1.9840924241
 H         0.2073159518  -11.4517613545    3.8638652785
 H         0.1052168439  -10.6756874322    2.4143879469
 C         8.2912200352   -7.8666120414   -0.2588590419
 N         7.8519787958   -7.4182528196    1.0782327553
 H         7.6130540602   -7.4407494597   -1.0025656981
 H         8.2299515005   -8.9557013323   -0.3217540235
 H         9.3184625415   -7.5560188894   -0.4865344721
 H         7.8802710396   -6.3922771870    1.1679322373
 H         8.4080047973   -7.8123227892    1.8350591476
 C        -9.4703154998    5.8591157668   -6.2544489411
 N        -8.9399770309    4.5604293981   -5.7983969038
 H        -9.0205007502    6.1181013634   -7.2163773866
 H        -9.1834608571    6.6273772869   -5.5310568102
 H       -10.5621381472    5.8572224163   -6.3599269531
 H        -9.1178802687    3.8218483406   -6.4745820631
 H        -9.3347071505    4.2763897798   -4.8852825400
 C       -12.1090786501    0.6192229068    0.7799925484
 N       -10.8037348753    0.8464575735    0.1248147616
 H       -12.2350991282    1.3384680975    1.5932234572
 H       -12.1237093687   -0.3829833665    1.2157679222
 H       -12.9489997862    0.7153215775    0.0822867049
 H       -10.7466583892    1.7803057973   -0.2945370565
 H       -10.6273414545    0.1717615267   -0.6315646712
 C         3.3731333948    4.4126934278   -9.1657124068
 N         1.9222947894    4.5808809981   -9.3854720046
 H         3.6117880357    3.3586290605   -9.0088350063
 H         3.6632368814    4.9496121087   -8.2589260008
 H         3.9796778150    4.7937689330   -9.9965977283
 H         1.5879182311    4.1599115091  -10.2489956022
 H         1.6449016516    5.5598922125   -9.3532920719
 C        10.0788394304   -0.8618244332   -8.8685184365
 N         9.3777685042    0.3427657932   -8.3910201645
 H         9.3488099999   -1.5492224723   -9.3030787408
 H        10.5318473184   -1.3562274686   -8.0057999010
 H        10.8615959805   -0.6435503066   -9.6063469277
 H         8.9236352091    0.8724411354   -9.1298833314
 H         9.9721918995    0.9490583813   -7.8327232533
 C        -0.3042822904   -9.5858800539    8.2723971810
 N         0.5973293731   -8.5651473248    7.7066536411
 H        -0.8525660250  -10.0646015944    7.4586501145
 H        -1.0347591314   -9.1054076295    8.9270584227
 H         0.2283025839  -10.3618693574    8.8353780395
 H         1.2260528827   -8.9325310442    6.9834615024
 H         1.1677200778   -8.0986821585    8.4093714534
 C        10.8186974642   -4.6380978850   -1.1003495313
 N        11.4314558850   -3.6150301262   -1.9766429089
 H        10.0088072045   -5.1394789810   -1.6356179051
 H        10.3751346792   -4.1409781669   -0.2333182347
 H        11.5436048142   -5.3817240990   -0.7474295393
 H        11.8886197342   -4.0139129866   -2.7915288185
 H        12.0813698796   -3.0226964168   -1.4594879137
 C         5.3495799744   -8.7326414561    8.5897681789
 N         5.1145427858   -7.6772977887    7.5994776292
 H         5.8739882545   -9.5643520535    8.1128502476
 H         4.3895662333   -9.1108123261    8.9516600627
 H         5.9401395377   -8.4022334886    9.4550488035
 H         5.9554628907   -7.3463532952    7.1301340913
 H         4.5574862860   -6.8942864697    7.9367674819
 C       -10.5312741709    6.0840890936    4.9762401081
 N        -9.2338841216    6.3618463812    4.3178026765
 H       -10.5257969171    5.0482235092    5.3229344692
 H       -11.3444244936    6.1975311719    4.2552446746
 H       -10.7153788928    6.7448930592    5.8306753300
 H        -8.4617246335    6.2128563385    4.9775646763
 H        -9.1745103694    7.3055885290    3.9436884304
 C       -10.5049635489    7.9393948125   -0.9631165063
 N        -9.8740979608    7.3398408691   -2.1436678017
 H        -9.7357984561    8.4109525336   -0.3465537279
 H       -10.9708592340    7.1466145983   -0.3725176143
 H       -11.2682023564    8.6909711014   -1.2056603133
 H        -9.3471319856    7.9948262120   -2.7156260316
 H       -10.5283769671    6.8040981694   -2.7107103550
 C        -4.8476135200   10.1450521836   -5.0550759387
 N        -5.3089186216    9.0427838144   -5.9238176518
 H        -3.8238669281   10.4188071689   -5.3157672982
 H        -4.8440794976    9.7994716579   -4.0184931344
 H        -5.4853939345   11.0342655320   -5.1294046617
 H        -5.3607665728    9.3001636227   -6.9062213161
 H        -6.2106049170    8.6810355386   -5.6043131867
 C         9.7460993560    4.2111141215   -7.8037721946
 N         8.8521363652    5.2587297350   -7.2899826071
 H         9.2076685626    3.6132798482   -8.5435299997
 H        10.0219910917    3.5558199590   -6.9729412214
 H        10.6634660019    4.6057083375   -8.2592385744
 H         8.5576426273    5.9302692147   -7.9935439950
 H         9.2321947666    5.7395295336   -6.4751860667
 C        -0.8034686020   -4.6722897318   10.1169446498
 N         0.1544016807   -3.9450942426    9.2599204336
 H        -1.3437299971   -5.4054328083    9.5111625710
 H        -1.5467080724   -3.9713080420   10.5035146805
 H        -0.3147782894   -5.1850372838   10.9547445856
 H         0.8300035682   -4.5542493697    8.7861483963
 H         0.6555557608   -3.2097303238    9.7553795658
 C        11.9755618503    2.4398917236   -2.9093844297
 N        10.5143311494    2.2526396012   -2.9207004146
 H        12.4509304731    1.5170067801   -2.5672347249
 H        12.2364853795    3.2312804244   -2.2013868744
 H        12.3810062029    2.6986296646   -3.8961872008
 H        10.2281836605    1.4781719020   -3.5342493426
 H        10.0124354412    3.0949940860   -3.2142185531
 C         5.3984285149   -4.1530136210    9.2755557639
 N         4.7617416396   -2.9035204713    8.8314840486
 H         5.9622298669   -4.5663212715    8.4351423031
 H         4.6250054950   -4.8726782775    9.5558978705
 H         6.0832658655   -4.0165338630   10.1218098147
 H         5.4309191485   -2.2561234163    8.4160854963
 H         4.2167972434   -2.4411276457    9.5533268907
 C        10.0300029412   -5.6809949677    4.6173420772
 N         8.8484572801   -5.2538679864    5.4000301501
 H        10.8162992284   -4.9260096974    4.7018439122
 H         9.7379605422   -5.7337293343    3.5656318648
 H        10.4110399551   -6.6592272822    4.9356654088
 H         9.0445011916   -5.2264059646    6.3978481456
 H         8.0362899243   -5.8559176884    5.2097802750
 C        -7.7579158704   10.1983754661    2.8396316176
 N        -7.4646759737    9.3931580930    1.6469382035
 H        -6.8983405356   10.8354461621    3.0582937611
 H        -7.8842982395    9.5394802768    3.7027315621
 H        -8.6477950717   10.8330861165    2.7339805460
 H        -7.1573401085    9.9390650221    0.8443822124
 H        -8.2130456584    8.7618147040    1.3724029652
 C        -1.1199309824   10.9504286407    2.7406347135
 N        -2.3384333705   10.3875792273    2.1337150321
 H        -0.4629617190   11.3075133490    1.9432224327
 H        -0.5815480938   10.1618638448    3.2755147055
 H        -1.3208771200   11.7779971105    3.4354883606
 H        -2.8767734956   11.0658395218    1.5998561445
 H        -2.9567963051    9.9077605652    2.7878376436
 C        -0.7142140361   10.3485724748   -6.2104636507
 N         0.3111224734    9.5004569565   -5.5800521229
 H        -0.7211813960   11.3343848324   -5.7386860059
 H        -1.6889002071    9.8821031217   -6.0481575991
 H        -0.5583164918   10.4743918220   -7.2886890850
 H         1.2509624694    9.8895879577   -5.6361278456
 H         0.3317849814    8.5552182807   -5.9863782549
 C        -5.3515745083    5.6647991428   10.5781096326
 N        -5.2512172769    5.5354713505    9.1205104328
 H        -4.6838731085    4.9416559149   11.0551611751
 H        -6.3687558279    5.4160512092   10.8898266747
 H        -5.1154659575    6.6706831448   10.9513789229
 H        -4.3534796708    5.8210902904    8.7295218989
 H        -6.0030039966    5.9961549824    8.6089685319
 C         6.6897289747    9.8037581819   -2.0153040315
 N         6.0976436205    9.2775846231   -3.2581723495
 H         7.7812421872    9.7687514500   -2.0822629492
 H         6.3745667006    9.1651244535   -1.1862968642
 H         6.3861174966   10.8368965770   -1.8073543561
 H         6.3900697983    9.7879493082   -4.0885855198
 H         5.0666114356    9.2725461106   -3.2175284072
 C        -0.6090893882    3.4207558356   11.6710258964
 N        -1.6616710496    4.1837905381   10.9708270767
 H         0.3599591525    3.6514301362   11.2212563125
 H        -0.8008160161    2.3543022927   11.5267267422
 H        -0.5750731157    3.6269926490   12.7475433640
 H        -1.5817091571    5.1859536092   11.1170300180
 H        -2.5943114633    3.8562923191   11.2216047252
 C        11.3712254463    6.7794112031   -1.5945652630
 N        10.1555813685    7.1945102346   -0.8627279189
 H        11.0988405965    6.5422303406   -2.6262645520
 H        11.7590425128    5.8724457678   -1.1232232447
 H        12.1553397689    7.5460688297   -1.5905262949
 H         9.7333774158    8.0370198707   -1.2419935402
 H        10.3295887571    7.3055468656    0.1337675693
 C         4.7354218071    1.0238927140   10.1352197575
 N         3.6776831382    1.9602578501    9.7166776377
 H         5.4377133757    0.9059566683    9.3055873659
 H         4.2850447708    0.0511989525   10.3489123238
 H         5.2854137161    1.3602010502   11.0223698554
 H         4.0498204149    2.8664132394    9.4378510420
 H         2.9515835290    2.0960147334   10.4147350389
 C         8.5139985909    5.6329118073    7.7692198836
 N         7.3173206841    5.3403748223    6.9562887019
 H         9.3938704657    5.2506510897    7.2427523501
 H         8.4388478606    5.1135511799    8.7281613099
 H         8.6410301626    6.7054819284    7.9618707721
 H         7.3511934583    5.7984468408    6.0423971615
 H         6.4387757198    5.6141179139    7.3966854786
 C        -3.0221262796    9.2294063317    7.2619329830
 N        -2.2762505433    9.4191490531    6.0076081112
 H        -2.5629466368    8.4188025122    7.8334649113
 H        -4.0418033998    8.9265017043    7.0098920714
 H        -3.0572425017   10.1325964209    7.8849393362
 H        -1.2908643478    9.6503745080    6.1298176761
 H        -2.7347505910   10.0909922674    5.3977995699
 C         6.2909486652    8.9819762926    4.0498858202
 N         4.9103930959    9.4245370803    3.7380666431
 H         6.4391965055    7.9701707866    3.6593775151
 H         6.4186381410    8.9415599798    5.1338618690
 H         7.0484771000    9.6480434715    3.6214407193
 H         4.7049989722    9.3693184671    2.7384578299
 H         4.7148329708   10.3629250782    4.0776134432
 C         0.5488070159    7.0184033980    9.9109376370
 N         0.1699592889    7.1668492960    8.5007043417
 H         1.5324581854    7.4673188722   10.0674319583
 H         0.6338107254    5.9520410636   10.1381243771
 H        -0.1593552126    7.4886584956   10.6078497975
 H         0.2423927597    8.1167905984    8.1445111634
 H        -0.7437282862    6.7763031138    8.2594201492
$end

$rem
jobtyp freq
method pbe0
basis lanl2dz
ecp fit-lanl2dz
mem_total 800000
mem_static 4000
ithrsh_dft 15
vibman_print 4
$end

Any insight into how to make compute a hessian for this system size would be much appreciated!

That should be the correct scaling but the memory scales per core. For large frequency jobs, we often request a full node (so that we can have all of its memory) but we don’t run on all processors (adjusting value of -nt flag).

Thank you very much for your response, Prof. Herbert! I tried running the same job, requesting the full node (800 GB memory), but running on fewer cores (all the way down to -nt 1). I still get the same error, unfortunately, irrespective of the number of processes or the number of CPSCF segments. Following the memory usage of the job over time, it fails shortly after beginning the CPSCF routine, when the total memory used is ~40 GB (so much less than the total available on the node).

Additionally, attempting to run an analytic gradient calculation for the same geometry also fails, with a segfault error and the following output:

Calculating analytic gradient of the SCF energy

 Q-Chem warning in module libmdc/NewQAlloc.C, line 469:

 QAllocGeneral() returns a null pointer when allocating 18446744056948828136 Bytes memory


 Q-Chem warning in module libmdc/NewQAlloc.C, line 469:

 QAllocGeneral() returns a null pointer when allocating 18446744056948828136 Bytes memory

Lt * L - S:   1.221e-15 (max elt)  1.695e-14 (norm)
L*Z - I:      8.216e-15 (max elt)  2.647e-13 (norm)
AO orthogonalization time:  4.2 s (CPU) 4.2 s (wall)

Any suggestions on how to make it possible to calculate either the gradient or Hessian of this geometry would be extremely helpful, thank you in advance!