During the SCF calculation process, after one iteration cycle is completed, the following content appears and the program remains in this state. The input and output file are as follows：
inputfile：
$molecule
0 1
C 17.60061359 99.42396968 56.79235030
C 17.69170242 99.85280361 58.07680515
C 17.17587354 99.89681282 55.48947299
H 17.84522292 98.37491293 56.62654816
C 17.91584235 99.08110723 59.36126000
C 17.57297990 101.28054426 58.40124514
C 17.56172173 99.19982975 54.35751517
S 16.41850574 101.43304129 55.00946556
C 17.96906279 100.15575073 60.45125555
C 18.13486493 97.65029617 59.49635804
C 17.58423807 101.38493820 59.87401847
O 17.59959012 102.20473767 57.56404668
C 17.05715102 99.78627806 53.16005527
H 18.10825471 98.30429350 54.45576829
C 16.29159546 100.92949405 53.36167886
C 18.40199060 100.14142215 61.84931557
C 18.35491098 96.81616812 58.36951757
C 18.25051704 96.85710692 60.66311384
C 17.46244514 102.57011646 60.62012810
S 16.94149891 99.19982975 51.45393078
C 15.77371964 101.44532293 52.09666994
C 18.33444158 101.32762388 62.58212009
O 18.85845822 98.99615922 62.36105057
N 18.50945495 96.12123199 57.47602826
N 18.44088246 96.22050858 61.62415217
C 17.83089434 102.55681135 61.96701462
H 17.15847455 103.49021599 60.07154818
C 15.98557793 100.57127955 51.09059893
C 14.99281203 102.64073589 51.54604308
H 18.62613053 101.28566161 63.57897987
C 19.73557201 98.91632856 63.45718694
H 17.76232185 103.44108943 62.49512514
C 15.29473568 100.93870528 49.86652881
C 14.75639046 102.25079382 50.11113814
C 13.61112753 102.86589929 52.26247208
C 15.70719409 104.06847654 51.59926352
H 20.73959608 99.37791353 63.17470922
H 19.29240950 99.48230747 64.34146502
H 19.88806904 97.82326260 63.74375854
C 15.02351613 100.26730896 48.65474033
C 14.13821458 102.95391771 49.07640997
C 12.39524517 102.40738473 51.60949822
C 13.54050810 103.40629145 53.54487999
C 15.11460496 105.22602111 51.05170707
C 17.01928263 104.21585622 52.12328016
C 14.23032688 100.88753178 47.71519487
H 15.32543978 99.28477776 48.33234728
C 13.80456336 102.19962032 47.94342868
H 13.70016942 103.92416727 49.31692542
C 11.18038628 103.02146673 52.11611587
H 12.40855028 101.84242929 50.70577421
C 12.33588391 103.72254368 54.11392931
H 14.47595968 103.60791504 54.13849259
C 15.76041453 106.41324631 50.91456209
H 14.06247780 105.17075373 50.68837522
C 17.60777788 105.49621719 52.11202199
H 17.49417271 103.44620678 52.61454576
C 13.65308980 100.30927123 46.40822368
C 13.18638748 102.63971242 46.76029736
C 11.17936281 103.54855378 53.44253299
H 10.24186429 102.76048188 51.71491563
H 12.37272883 104.22916133 55.12204726
C 16.96606219 106.59951785 51.56651248
H 15.37354287 107.31697032 50.50415062
H 18.61180195 105.63745605 52.45488444
C 13.29282836 101.66946286 45.83303354
C 12.35737678 99.55702078 47.06836183
C 14.44627905 99.25919101 45.57409563
S 12.80053929 104.18924600 46.09094798
C 9.89695490 103.93337850 54.10267114
C 17.55558091 107.99143705 51.63201456
C 13.08301701 102.13104783 44.51071030
C 12.47507583 98.43018031 47.91784193
C 11.11079032 100.20385382 46.90870051
C 15.90165339 99.17117259 45.58740074
C 13.69914595 98.31657514 44.85869010
C 12.76881172 103.51989662 44.41348065
H 9.40773624 103.00611468 54.55095100
H 9.19690142 104.39701041 53.33199823
H 10.10676625 104.68972283 54.92963490
H 18.45725798 107.98939011 52.33002110
H 16.77160289 108.71810075 52.02605051
H 17.88309131 108.31383010 50.58909863
S 13.34911921 101.54971687 42.91000322
C 11.37689252 97.82121566 48.50121983
H 13.43406722 98.01772190 48.00176647
C 9.96655086 99.58158406 47.51868863
H 11.02072496 101.10143701 46.34067466
C 16.56997930 98.11597502 44.86483092
H 16.49321905 99.96947919 46.11141738
C 14.33369735 97.22555612 44.18627031
H 12.62143204 98.42915684 44.76043698
C 12.68591065 104.03470203 43.10855640
C 12.69000453 103.00406774 42.18129258
C 10.13747035 98.40049968 48.32108911
H 11.42908949 96.82947323 48.98839155
H 8.94205739 99.98278430 47.41020081
C 15.77679005 97.17540609 44.15658968
H 17.61596564 98.26335470 44.87199521
H 13.72677964 96.55313633 43.58958730
H 12.56616466 105.10218124 42.75545925
C 12.61017387 103.35511795 40.81086625
C 8.88167266 97.75366664 48.88297414
C 16.38984858 96.14681874 43.29789835
C 12.02372556 104.22813786 39.92761164
H 13.35116615 102.70214409 40.43832317
H 8.51629387 98.35137312 49.78260427
H 9.11707076 96.68618743 49.20536719
H 8.07108442 97.73933806 48.08159713
H 17.52487681 96.19901571 43.39410453
H 16.02856367 95.11618445 43.62233834
H 16.09099534 96.33104334 42.21302015
C 12.17826953 104.25986543 38.40161787
C 10.96750452 105.18201190 40.24181693
C 11.30115574 105.36828344 37.87350735
C 12.88548730 103.39093940 37.60535821
C 10.57960939 105.88411232 38.97578454
O 10.46805116 105.42969164 41.34818800
C 10.90302591 105.77050715 36.55425452
C 13.64592551 102.31936631 38.15598507
C 12.89776894 103.16270559 36.22776759
C 9.60014860 106.90348844 38.82635792
C 9.99827843 106.82365778 36.42222689
O 11.59693857 105.29357013 35.46323550
N 14.27740650 101.46169845 38.63292209
N 12.97248225 102.97643405 35.08455160
C 9.41899441 107.41010609 37.56441941
H 9.25728615 107.51552350 39.77613808
H 9.86318039 107.25351518 35.43764875
C 11.09339133 105.37954161 34.11532551
H 8.65139191 108.20841269 37.44774383
H 11.75045907 106.08675938 33.50840780
H 11.10567297 104.34481344 33.63736502
H 10.02386518 105.77664797 34.13374797
C 13.69709901 80.75280647 56.18338565
C 14.33779123 81.74761931 55.50789545
S 12.44539520 81.37609970 57.25188833
C 13.98060020 79.30971377 56.18543259
C 13.79535213 83.06482520 55.66039248
H 15.19648256 81.51222121 54.87027364
C 12.76062396 83.03821498 56.66134614
C 14.01846859 78.41827140 55.15172789
S 14.22213912 78.57179190 57.71449677
C 14.35826063 84.29810655 55.27352082
C 12.17008177 84.24795652 57.16898726
C 14.31629836 77.16042677 55.60921898
H 13.76260109 78.70484300 54.14770382
C 14.50461684 77.00792974 57.02160758
C 13.84243175 85.45974500 55.79139664
C 15.54855624 84.32881065 54.37593763
C 12.73094333 85.52115320 56.70842576
C 11.01151373 84.24693305 58.16072969
H 14.44423211 76.30071197 54.90404815
C 14.91502831 75.84015047 57.80456213
S 14.36644839 87.10650823 55.32367085
S 15.37968369 83.72496335 52.75066727
C 16.80537740 84.87432016 54.58472551
C 12.34509514 86.87827442 57.03081881
C 10.94294124 84.83645177 59.38787022
S 9.46198015 83.44555604 57.81377336
S 15.42369290 74.52294458 56.81589011
C 15.08083045 75.41438695 59.14223742
C 16.94968667 84.30117696 52.35560785
C 17.59549624 84.83338136 53.41694624
H 17.21578887 85.36251535 55.47514441
C 13.07278231 87.86694644 56.38091536
H 11.61945491 87.13823580 57.79125702
C 9.74343440 84.59286591 60.13500332
H 11.80982033 85.41982967 59.77269494
C 8.78444301 83.83754505 59.37865899
C 16.20050663 73.60386852 58.05224187
C 15.80749415 74.16473008 59.28245281
C 14.58956485 76.21474049 60.40315246
C 17.36214508 84.31345860 50.90535086
H 18.65785810 85.02988760 53.30845842
C 13.00830370 89.30389832 56.69716759
H 9.57456185 84.99611309 61.13391004
C 7.32702173 83.55199692 59.80851639
C 16.97936730 72.47805152 57.52515482
C 16.08690146 73.53427256 60.59556482
C 15.10232332 75.58530644 61.67020832
O 14.09318190 77.34362790 60.41338716
H 18.46237533 84.60105367 50.82449673
H 16.72759368 85.07082640 50.33630154
H 17.20760111 83.27566002 50.45707100
C 12.41059722 90.39901122 56.05749884
S 13.55381321 89.80028127 58.23544300
H 7.23593290 82.46609525 60.14216761
H 7.04352054 84.23976876 60.67334854
H 6.62696825 83.73929193 58.92833219
C 18.11541900 71.84759400 57.97138774
S 16.75113349 72.06559311 55.80879563
C 15.75427371 74.32336793 61.72956958
O 16.76136819 72.48726275 60.72656898
C 14.91605178 76.21269355 62.91167743
C 12.50066258 91.58623642 56.81281970
H 11.95924695 90.24549072 55.08520234
C 13.20276300 91.45932614 57.98264591
C 18.79397961 71.18847932 56.94894121
H 18.55346416 71.89672056 58.96005976
C 18.31192524 71.26626304 55.67369759
C 16.01525856 73.90886258 63.00481320
S 15.55367359 75.13805005 64.09787916
C 14.23749117 77.38968405 63.44592877
H 11.94491837 92.47767879 56.40854905
C 13.49854583 92.33951034 59.11767414
H 19.72329037 70.64501675 57.15568215
C 18.88199803 70.62557082 54.47623769
C 16.72554674 72.67148735 63.53087678
H 14.99895285 78.06824466 63.95664030
H 13.73394393 77.95770990 62.59542520
H 13.45044274 77.06422059 64.20329657
C 13.61931529 93.70891320 59.28040587
S 14.07066556 91.44499756 60.52392192
C 18.22083641 69.71570599 53.70351784
H 15.97022588 71.98678592 64.04056484
H 17.21681234 72.11779008 62.66399769
H 17.52385334 72.98364570 64.28312723
C 14.06145433 93.98320316 60.64776179
C 13.36651820 94.75182913 58.28149915
C 14.34086164 92.84612799 61.43378675
C 19.02016648 68.84780343 52.86836632
H 17.17177966 69.44346297 53.89900061
C 14.37361268 95.40275605 61.07454878
C 13.82810317 96.14886568 58.68576980
O 12.94689550 94.47549223 57.16284644
C 14.83417418 92.52987576 62.79909573
C 18.65376422 67.71379867 52.09769341
C 20.37012341 69.27561389 52.90521124
C 14.24567893 96.47842302 60.02958591
O 14.69395879 95.78962771 62.13895758
C 13.71449800 97.31357454 57.90076831
C 14.71749860 93.27086804 63.95561683
S 15.43699801 90.92098092 63.19517862
C 19.63936583 67.02397989 51.37512359
C 17.20453070 67.34637294 52.05675461
C 21.37926483 68.58886552 52.22869757
S 20.66181236 70.60100754 53.96859657
C 14.45037293 97.81916872 60.18720029
S 14.34495552 98.67888352 58.72363819
C 13.36447126 97.58888797 56.47916848
C 15.08901821 92.64348093 65.10906752
H 14.39817596 94.32504214 64.03135361
C 15.56288482 91.41019958 64.90027964
C 20.99546358 67.47942404 51.40685116
S 19.56976987 65.45807079 50.55941800
C 16.47274965 67.23993206 50.91251515
S 16.20664745 66.98201762 53.39852378
C 22.84282693 68.94400961 52.36072520
C 15.05831411 98.45064971 61.39182448
H 14.06554821 98.38514763 56.06159272
H 13.46988867 96.63194352 55.86918036
H 12.28778082 97.96143105 56.41776028
H 14.98667121 93.13065265 66.11411506
H 15.98322133 90.80610835 65.77090641
C 21.82959163 66.62073271 50.66688235
C 21.24928414 65.55427697 50.14388918
C 15.10334679 66.80291037 51.14177243
H 16.89339582 67.39652297 49.92281966
C 14.77481292 66.74150217 52.46409567
S 24.15900935 67.75780788 52.40780482
C 23.41904054 70.17115014 52.58077125
H 15.80749415 99.24690937 61.06636102
H 14.23953811 98.93475102 62.02125853
H 15.59256545 97.65541352 62.00897689
H 22.84385040 66.76197157 50.39668627
H 21.85594328 64.83102122 49.50477591
H 14.36849533 66.57877044 50.32197296
C 13.47193561 66.50201019 53.06691950
C 25.36875089 68.93889226 52.70358765
C 24.79151381 70.12304705 52.84687345
H 22.92572800 71.17005686 52.58998248
H 13.40233965 65.41406158 53.39954725
H 13.33990798 67.18466468 53.96962004
H 12.65418308 66.71898583 52.30341088
C 26.79546807 68.63185126 52.85710815
H 25.29813146 71.03598229 53.00653477
H 27.32971941 68.80379422 51.86434225
H 26.91726100 67.54287918 53.17028997
H 27.24579487 69.31041187 53.65439128
$end
$rem
jobtype sp
exchange omegaB97X-D
correlation none
BASIS 6-31G(d)
SEPARATE_JK TRUE
OMEGA 8
DERSCREEN FALSE
IDERIV 0
INCDFT FALSE
Read_VDW true
Solvent_Method pcm
SCF_CONVERGENCE 7
RPA FALSE
CIS_N_ROOTS 6
CIS_TRIPLETS FALSE
POP_MULLIKEN -1
STS_GMH true
STS_DONOR 135-280
STS_ACCEPTOR 1-134
MEM_TOTAL = 100000
MEM_STATIC=10000
$end
$van_der_waals
$end
$pcm
Theory pcm
Method SWIG
Solver Inversion
HeavyPoints 302
HPoints 302
vdwScale 1.2
$end
$solvent
Dielectric 3.5
$end
outputfile
/data/home/tawng22/qchem_setup/trunk/exe/qcprog.exe .19000002_AB.in.81905.qcin.1 /data/home/tawng22/qchem_setup/scratch/qchem81905/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld,
S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko,
D. P. O’Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang,
G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin,
T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele,
V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson,
B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen,
A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani,
S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora,
R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang,
I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill,
A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III,
W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman,
F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III,
J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon,
Additional authors for Version 3.1:
Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana.
Additional authors for Version 3.2:
R. Baer, B. R. Brooks, D. Casanova, J.-D. Chai, C.-L. Cheng,
C. Cramer, D. Crittenden, A. Ghysels, G. Hawkins, E. G. Hohenstein,
C. Kelley, W. Kurlancheek, D. Liotard, E. Livshits, P. Manohar,
A. Marenich, D. Neuhauser, R. Olson, M. A. Rohrdanz, K. S. Thanthiriwatte,
A. J. W. Thom, V. Vanovschi, C. F. Williams, Q. Wu and Z.-Q. You.
Additional authors for Version 4.0:
A. Aspuru-Guzik, C. Chang, R. G. Edgar, E. Sundstrom, J. Parkhill, K. Lawler,
M. Gordon, M. Schmidt, N. Shenvi, D. Lambrecht, M. Goldey, R. Olivares-Amaya,
Y. Bernard, L. Vogt, M. Watson, J. Liu, S. Yeganeh, B. Kaduk, O. Vydrov, X. Xu,
I. Kaliman, K. Khistyaev, N. Russ, I.Y. Zhang, W.A. Goddard III, F. Liu, R. King ,
A. Landau, M. Wormit, A. Dreuw, M. Diedenhofen, A. Klamt, A.W. Lange, D. Ghosh,
D. Kosenkov, T. Kus, A. Landau, D. Zuev, J. Deng, S.P. Mao, Y.C. Su, D. Small,
L. D. Jacobson
Q-Chem, Version 4.0.1, Q-Chem, Inc., Pittsburgh, PA (2007).
Intel X86 EM64T Linux Version 4.0.1.0
Q-chem begins on Tue Nov 26 16:23:59 2024
Host: c225
0
theFileMan(): MAXOPENFILES=4046 MAX_SUB_FILE_NUM=16
Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB
Symmetry turned off for PCM calculation
Finally everything over in PARseQInput
User input:
…
Nuclear Repulsion Energy = 47728.7037333074 hartrees
There are 720 alpha and 720 beta electrons
Requested basis set is 6-31G(d)
There are 956 shells and 3084 basis functions
Total QAlloc Memory Limit 100000 MB
Mega-Array Size 9776 MB
MEM_STATIC part 10000 MB
Discretize the solute cavity surface with Lebedev spheres
Using 302 Lebedev grid points for each H atom
Using 302 Lebedev grid points for other atoms
Atomic van der Waals radii will be scaled by 1.20
Serial switch compute.
Remove points where switching function is < 1.0e-08
Keep 30043 surface tesserae and discard 54517 interior tesserae
Molecular Surface Area = 2609.368 Angst**2
A cutoff of 1.0D-10 yielded 40438 shell pairs
There are 474220 function pairs
Smallest overlap matrix eigenvalue = 3.06E-04
Scale SEOQF with 1.000000e-03/1.000000e-04/1.000000e-04
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000005185 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
Long-range K will be added via erf
Coulomb attenuation parameter = 0.008 bohr**(-1)
A restricted hybrid HF-DFT SCF calculation will be
performed using Pulay DIIS extrapolation
Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
Correlation: 1.0000 wB97X-D
Using SG-1 standard quadrature grid
SCF converges when DIIS error is below 1.0E-07
Cycle Energy DIIS Error
1 -14835.0373290993 1.43E-02
More than 16000 tesserae. Do not write S matrix to disk.
I would greatly appreciate any guidance or suggestions on how to proceed.