I’m copying the full output file so that I don’t miss out on some important information.
Running Job 1 of 1 test.inp
qchem test.inp_3125.0 /tmp/qchem3125/ 1
/Users/amartya/bin/qchem/6.2.0/exe/qcprog.exe_s test.inp_3125.0 /tmp/qchem3125/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 6.2, Q-Chem, Inc., Pleasanton, CA (2024)
E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao,
N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons,
A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson,
I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu,
S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn,
M. L. Vidal, Zhi-Qiang You, Ying Zhu, Huseyin Aksu, B. Alam,
B. Albrecht, A. Aldossary, E. Alguire, J. H. Andersen,
J. E. Arias-Martinez, V. Athavale, D. Barton, K. Begam, A. Behn,
N. Bellonzi, Y. A. Bernard, E. J. Berquist, H. Burton, A. Carreras,
K. Carter-Fenk, Mathew Chow, Romit Chakraborty, Chandrima Chakravarty,
Junhan Chen, A. D. Chien, K. D. Closser, V. Cofer-Shabica, L. Cunha,
S. Dasgupta, Jia Deng, Joseph Dickinson, M. de Wergifosse,
M. Diedenhofen, Hainam Do, Wenjie Dou, S. Ehlert, Po-Tung Fang,
S. Fatehi, Qingguo Feng, Jonathan Fetherolf, T. Friedhoff,
Thomas Froitzheim, Sarai Folkestad, B. Ganoe, J. Gayvert, Qinghui Ge,
G. Gidofalvi, M. Gimferrer, M. Goldey, Montgomery Gray, J. Gomes,
C. Gonzalez-Espinoza, S. Gulania, A. Gunina, J. A. Gyamfi,
M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst,
M. Hernandez Vera, M. Hodecker, Z. C. Holden, S. Houck, Xunkun Huang,
Kerwin Hui, B. C. Huynh, K. Ikeda, M. Ivanov, Nayanthara K. Jayadev,
Hyunjun Ji, Zuxin Jin, Hanjie Jiang, Subrata Jana, B. Kaduk,
S. Kaehler, R. Kang, K. Khistyaev, Jaehoon Kim, Yongbin Kim,
P. Klunzinger, Z. Koczor-Benda, Joong Hoon Koh, D. Kosenkov,
Saikiran Kotaru, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue,
A. Kunitsa, T. Kus, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola,
Rain Li, Shaozhi Li, Tao E. Li, Yi-Pei Li, Jiashu Liang, M. Liebenthal,
Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, Xiao Liu,
M. Loipersberger, A. Luenser, C. Malbon, Aniket Mandal, Manisha,
A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao,
A. V. Marenich, T. Markovich, S. Mason, F. Matz, S. A. Maurer,
Samuel May, Alexandra McIsaac, P. F. McLaughlin, M. F. S. J. Menger,
J.-M. Mewes, S. A. Mewes, P. Morgante, Mohammad Mostafanejad,
Madhubani Mukherjee, J. W. Mullinax, Quyen Nguyen, Avik Kumar Ojha,
K. J. Oosterbaan, Eno Paenurk, Xiaoliang Pan, G. Paran, V. Parravicini,
Alexander C. Paul, Suranjan K. Paul, F. Pavosevic, Zheng Pei, S. Prager,
E. I. Proynov, E. Ramos, B. Rana, A. E. Rask, A. Rettig, R. M. Richard,
F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider,
P. E. Schneider, Tim K. Schramm, N. Sergueev, S. M. Sharada,
Hengyuan Shen, W. Skomorowski, D. W. Small, C. J. Stein,
Alistair J. Sterling, Yingli Su, Yu-Chuan Su, E. J. Sundstrom,
J. Talbot, Zhen Tao, J. Thirman, Hung-Yi Tsai, T. Tsuchimochi,
N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, Rahel Weiss,
J. Wenzel, Jonathan Wong, J. Witte, H. Wu, Yanze Wu, A. Yamada,
Chou-Hsun Yang, Kun Yao, S. Yeganeh, S. R. Yost, Qi Yu, A. Zech,
F. Zeller, Chongxiao Zhao, Igor Ying Zhang, Xing Zhang, Yu Zhang,
D. Zuev, A. Aspuru-Guzik, A. T. Bell, N. A. Besley, K. B. Bravaya,
B. R. Brooks, D. Casanova, Jeng-Da Chai, Hsing-Ta Chen, S. Coriani,
C. J. Cramer, A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw,
B. D. Dunietz, T. R. Furlani, W. A. Goddard III, S. Grimme,
S. Hammes-Schiffer, T. Head-Gordon, W. J. Hehre, Chao-Ping Hsu,
T.-C. Jagau, Yousung Jung, A. Klamt, Jing Kong, D. S. Lambrecht,
Xiangyuan Li, WanZhen Liang, N. J. Mayhall, C. W. McCurdy, J. B. Neaton,
T. Neudecker, C. Ochsenfeld, J. A. Parkhill, R. Peverati,
V. A. Rassolov, Haisheng Ren, Yihan Shao, L. V. Slipchenko,
R. P. Steele, J. E. Subotnik, A. J. W. Thom, A. Tkatchenko,
D. G. Truhlar, T. Van Voorhis, Fan Wang, T. A. Wesolowski, K. B. Whaley,
H. L. Woodcock III, P. M. Zimmerman, S. Faraji, P. M. W. Gill,
M. Head-Gordon, J. M. Herbert, A. I. Krylov
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran,
K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty,
G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande,
L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya,
J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr,
A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil,
C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath,
W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko,
Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan,
L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill,
D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson,
T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee,
J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III,
M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill,
A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte,
V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson,
C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao
Please cite Q-Chem as follows:
"Software for the frontiers of quantum chemistry:
An overview of developments in the Q-Chem 5 package"
J. Chem. Phys. 155, 084801 (2021)
https://doi.org/10.1063/5.0055522 (open access)
Q-Chem 6.2.2 for Mac (Intel) OS X
Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour).
http://arma.sourceforge.net/
Q-Chem begins on Thu Apr 17 17:23:41 2025
Host:
0
Scratch files written to /tmp/qchem3125//
Nov1724 |scratch|qcdevops|jenkins|workspace|build_RNUM -1
Processing $rem in /Users/amartya/bin/qchem/6.2.0/config/preferences:
Processing $rem in /Users/amartya/.qchemrc:
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
The number of Monte Carlo steps is deliberately set low, more typical
values would be:
PIMC_WARMUP_MCMAX 10000 !Equilibration run
PIMC_MCMAX 100000 !Production run
$end
$molecule
0 1
H
H 1 0.75
$end
$rem
JOBTYPE pimc
METHOD hf
BASIS sto-3g
PIMC_TEMP 298
PIMC_NBEADSPERATOM 32
PIMC_WARMUP_MCMAX 100 !Equilibration run
PIMC_MCMAX 1000 !Production run
PIMC_MOVETYPE 2 !Levy flights
PIMC_SNIP_LENGTH 10 !Moves 8 beads per MC step (10-endpts)
$end
--------------------------------------------------------------
Requested basis set is STO-3G
There are 2 shells and 2 basis functions
Total QAlloc Memory Limit 20480 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Q-Chem fatal error occurred in module progman/main.C, line 178:
Problem running Q-Chem: current sp invalid
Please submit a crash report at q-chem.com/reporter
Distance Matrix (Angstroms)
H ( 1)
H ( 2) 0.750000
A cutoff of 1.0D-12 yielded 3 shell pairs
There are 3 function pairs