From owner-chemistry@ccl.net Sat Mar 11 12:06:00 2023 From: "Cheng Fei Phung feiphung[-]hotmail.com" To: CCL Subject: CCL: Help with QChem incremental FCI Message-Id: <-54867-230311091542-25098-RVlRAt0zcyeFo2uBfJ3XHQ-.-server.ccl.net> X-Original-From: "Cheng Fei Phung" Date: Sat, 11 Mar 2023 09:15:40 -0500 Sent to CCL by: "Cheng Fei Phung" [feiphung : hotmail.com] Why Q-Chem gave `The number of frozen cores can't be negative` for `iFCI` on `Fe2+` based carbon capture MOF ? I am using https://manual.q-chem.com/6.0/sect_icmexamples.html as reference. **Q-Chem input circuit** $molecule 0 1 Fe 6.8450000 5.7730000 5.0000000 O 8.2280000 6.3520000 5.0000000 C 9.2930000 6.8220000 5.0000000 O 10.3230000 7.2770000 5.0000000 $end $rem BASIS = 6-31G* GUI = 0 METHOD = hf SCF_ALGORITHM = RCA_DIIS SYMMETRY = off SYM_IGNORE = true $end ######### $molecule read $end $rem BASIS = 6-31G* CCVB_METHOD = 4 CORRELATION = CCVB EXCHANGE = HF GVB_ORB_CONV = 6 GVB_RESTART = 0 METHOD = HF SCF_GUESS = read SYMMETRY = off SYM_IGNORE = true UNRESTRICTED = 0 $end ######### $molecule read $end $rem AUX_BASIS = RIMP2-VDZ BASIS = 6-31G* CORRELATION = IFCI EXCHANGE = HF HBCI_EPS1 = 1000 IFCI_READ = 0 IFCI_REF_ITER = 0 IFCI_TRIPLETS = 1 IFCI_TUPLES = 2 IFCI_ZETA = 55 METHOD = HF $end **Q-Chem output log** Running Job 1 of 3 Fe2_CO2.inp qchem Fe2_CO2.inp_19026.0 /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026/ 0 /home/phung/Downloads/Quantum/chemistry/qchem/exe/qcprog.exe_s Fe2_CO2.inp_19026.0 /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Q-Chem 6.0, Q-Chem, Inc., Pleasanton, CA (2022) 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. Nanda, F. Plasser, D. R. Rehn, M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, H. Burton, A. Carreras, K. Carter-Fenk, Romit Chakraborty, Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser, V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse, M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, Qingguo Feng, T. Friedhoff, B. Ganoe, J. Gayvert, Qinghui Ge, G. Gidofalvi, M. Goldey, 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, Hyunjun Ji, Zuxin Jin, Hanjie Jiang, 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, Yi-Pei Li, Jiashu Liang, M. Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, M. Loipersberger, A. Luenser, C. Malbon, A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, A. V. Marenich, T. Markovich, S. Mason, F. Matz, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, P. Morgante, Mohammad Mostafanejad, J. W. Mullinax, K. J. Oosterbaan, 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, N. Sergueev, S. M. Sharada, Hengyuan Shen, W. Skomorowski, D. W. Small, C. J. Stein, Yingli Su, Yu-Chuan Su, E. J. Sundstrom, Zhen Tao, J. Thirman, Hung-Yi Tsai, T. Tsuchimochi, N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, J. Wenzel, Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao, S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, 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 6.0.2 for Intel X86 EM64T Linux Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). http://arma.sourceforge.net/ Q-Chem begins on Sat Mar 11 22:08:11 2023 Host: 0 Scratch files written to /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026// Dec722 |scratch|qcdevops|jenkins|workspace|build_RNUM JKVT Processing $rem in /home/phung/Downloads/Quantum/chemistry/qchem/config/preferences: Processing $rem in /home/phung/.qchemrc: Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $molecule 0 1 Fe 6.8450000 5.7730000 5.0000000 O 8.2280000 6.3520000 5.0000000 C 9.2930000 6.8220000 5.0000000 O 10.3230000 7.2770000 5.0000000 $end $rem BASIS = 6-31G* GUI = 0 METHOD = hf SCF_ALGORITHM = RCA_DIIS SYMMETRY = off SYM_IGNORE = true $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 Fe 6.8450000000 5.7730000000 5.0000000000 2 O 8.2280000000 6.3520000000 5.0000000000 3 C 9.2930000000 6.8220000000 5.0000000000 4 O 10.3230000000 7.2770000000 5.0000000000 ---------------------------------------------------------------- Nuclear Repulsion Energy = 192.62282393 hartrees There are 24 alpha and 24 beta electrons Requested basis set is 6-31G(d) There are 20 shells and 81 basis functions Total QAlloc Memory Limit 8000 MB Mega-Array Size 188 MB MEM_STATIC part 192 MB Distance Matrix (Angstroms) Fe( 1) O ( 2) C ( 3) O ( 2) 1.499310 C ( 3) 2.663288 1.164098 O ( 4) 3.789261 2.290120 1.126022 A cutoff of 1.0D-09 yielded 191 shell pairs There are 3294 function pairs ( 3552 Cartesian) Smallest overlap matrix eigenvalue = 1.75E-03 Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-02 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000118 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 48.003892 electrons A restricted Hartree-Fock SCF calculation will be performed using Relaxed Constraint Minimization + Pulay DIIS SCF converges when DIIS error is below 1.0E-05 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1449.5749591056 2.78E-01 2 -1449.3713697120 1.41E-02 3 -1449.4529970502 7.33E-03 4 -1449.5190522132 6.62E-03 5 -1449.5328377932 1.99E-03 6 -1449.5500233617 1.29E-03 7 -1449.5530641229 1.38E-03 8 -1449.5549313665 1.02E-03 9 -1449.5562125833 1.02E-03 10 -1449.5572115152 8.17E-04 Done RCA. Switching to DIIS 11 -1449.5580420041 7.72E-04 12 -1449.5637817188 3.58E-04 13 -1449.5646786660 2.97E-04 14 -1449.5676875620 2.82E-04 15 -1449.5686513518 1.70E-04 16 -1449.5696656571 1.05E-04 17 -1449.5697412112 5.86E-05 18 -1449.5697510767 4.88E-05 19 -1449.5697521915 3.43E-05 20 -1449.5697532831 1.50E-05 21 -1449.5697534963 7.62E-06 Convergence criterion met --------------------------------------- SCF time: CPU 2.69 s wall 2.70 s SCF energy in the final basis set = -1449.56975350 Total energy in the final basis set = -1449.56975350 -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- ******** -31.8899 -27.3716 -27.3716 -27.3670 -20.7412 -20.7302 -11.5432 -4.1189 -2.7182 -2.6901 -2.6901 -1.6251 -1.5727 -0.9597 -0.8258 -0.8155 -0.8155 -0.6601 -0.6601 -0.5189 -0.4709 -0.4708 -0.2090 -- Virtual -- 0.0632 0.0633 0.0647 0.1549 0.1549 0.1691 0.2661 0.2776 0.3671 0.4887 0.5029 0.5031 0.6284 0.6284 0.7651 0.8759 0.9346 1.1229 1.1229 1.1962 1.3335 1.3336 1.3537 1.5480 1.5522 1.5639 1.5646 1.6110 1.6500 1.7620 1.8336 1.9496 1.9998 2.0535 2.0627 2.0628 2.2488 2.2527 2.2815 2.2816 2.3696 2.5570 2.5570 2.6253 2.6389 2.8636 2.8640 2.9186 3.2209 3.3958 3.6670 3.6688 3.7255 4.2459 4.8480 5.2516 21.1703 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 Fe -0.222654 2 O -0.403284 3 C 0.984343 4 O -0.358406 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 3.3989 Y 1.4188 Z 0.0000 Tot 3.6832 Quadrupole Moments (Debye-Ang) XX 15.5988 XY 31.0045 YY -17.8980 XZ 16.9945 YZ 7.0942 ZZ -34.9689 Octopole Moments (Debye-Ang^2) XXX -267.0109 XXY 160.5685 XYY -25.1527 YYY -495.5337 XXZ 77.9939 XYZ 155.0226 YYZ -89.4899 XZZ -187.5355 YZZ -180.6618 ZZZ -524.5329 Hexadecapole Moments (Debye-Ang^3) XXXX -8056.3167 XXXY -1397.9158 XXYY -905.4319 XYYY -3309.1514 YYYY -6949.2929 XXXZ -1335.0546 XXYZ 802.8426 XYYZ -125.7634 YYYZ -2477.6684 XXZZ -1819.3690 XYZZ -935.9480 YYZZ -1818.3408 XZZZ -3662.7585 YZZZ -3064.6358 ZZZZ -5315.2547 ----------------------------------------------------------------- Total job time: 2.80s(wall), 2.75s(cpu) Sat Mar 11 22:08:14 2023 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* Running Job 2 of 3 Fe2_CO2.inp qchem Fe2_CO2.inp_19026.1 /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026/ 0 /home/phung/Downloads/Quantum/chemistry/qchem/exe/qcprog.exe_s Fe2_CO2.inp_19026.1 /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Q-Chem 6.0, Q-Chem, Inc., Pleasanton, CA (2022) 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. Nanda, F. Plasser, D. R. Rehn, M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, H. Burton, A. Carreras, K. Carter-Fenk, Romit Chakraborty, Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser, V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse, M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, Qingguo Feng, T. Friedhoff, B. Ganoe, J. Gayvert, Qinghui Ge, G. Gidofalvi, M. Goldey, 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, Hyunjun Ji, Zuxin Jin, Hanjie Jiang, 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, Yi-Pei Li, Jiashu Liang, M. Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, M. Loipersberger, A. Luenser, C. Malbon, A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, A. V. Marenich, T. Markovich, S. Mason, F. Matz, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, P. Morgante, Mohammad Mostafanejad, J. W. Mullinax, K. J. Oosterbaan, 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, N. Sergueev, S. M. Sharada, Hengyuan Shen, W. Skomorowski, D. W. Small, C. J. Stein, Yingli Su, Yu-Chuan Su, E. J. Sundstrom, Zhen Tao, J. Thirman, Hung-Yi Tsai, T. Tsuchimochi, N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, J. Wenzel, Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao, S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, 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 6.0.2 for Intel X86 EM64T Linux Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). http://arma.sourceforge.net/ Q-Chem begins on Sat Mar 11 22:08:14 2023 Host: 0 Scratch files written to /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026// Dec722 |scratch|qcdevops|jenkins|workspace|build_RNUM JKVT Processing $rem in /home/phung/Downloads/Quantum/chemistry/qchem/config/preferences: Processing $rem in /home/phung/.qchemrc: Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $molecule read $end $rem BASIS = 6-31G* CCVB_METHOD = 4 CORRELATION = CCVB EXCHANGE = HF GVB_ORB_CONV = 6 GVB_RESTART = 0 METHOD = HF SCF_GUESS = read SYMMETRY = off SYM_IGNORE = true UNRESTRICTED = 0 $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 Fe 6.8450000000 5.7730000000 5.0000000000 2 O 8.2280000000 6.3520000000 5.0000000000 3 C 9.2930000000 6.8220000000 5.0000000000 4 O 10.3230000000 7.2770000000 5.0000000000 ---------------------------------------------------------------- Nuclear Repulsion Energy = 192.62282393 hartrees There are 24 alpha and 24 beta electrons Requested basis set is 6-31G(d) There are 20 shells and 81 basis functions Total QAlloc Memory Limit 8000 MB Mega-Array Size 188 MB MEM_STATIC part 192 MB Distance Matrix (Angstroms) Fe( 1) O ( 2) C ( 3) O ( 2) 1.499310 C ( 3) 2.663288 1.164098 O ( 4) 3.789261 2.290120 1.126022 A cutoff of 1.0D-12 yielded 196 shell pairs There are 3372 function pairs ( 3642 Cartesian) Smallest overlap matrix eigenvalue = 1.75E-03 Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-02 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000118 hartrees Guess MOs from SCF MO coefficient file ----------------------------------------------------------------------- General SCF calculation program by Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, Bang C. Huynh ----------------------------------------------------------------------- Hartree-Fock A restricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-08 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -1449.5697535852 2.63e-06 2 -1449.5697535929 1.54e-06 3 -1449.5697535955 7.15e-07 4 -1449.5697535974 3.33e-07 5 -1449.5697535982 1.74e-07 6 -1449.5697535983 8.55e-08 7 -1449.5697535984 5.48e-08 8 -1449.5697535984 4.41e-08 9 -1449.5697535984 2.61e-08 10 -1449.5697535984 1.09e-08 11 -1449.5697535984 8.57e-09 Convergence criterion met --------------------------------------- SCF time: CPU 2.44s wall 3.00s SCF energy in the final basis set = -1449.5697535984 Total energy in the final basis set = -1449.5697535984 Q-Chem fatal error occurred in module gvbman/ccvb/ccvb.C, line 34: The number of frozen cores can't be negative Please submit a crash report at q-chem.com/reporter From owner-chemistry@ccl.net Sat Mar 11 15:11:00 2023 From: "Cheng Fei Phung feiphung^hotmail.com" To: CCL Subject: CCL: Help with QChem incremental FCI Message-Id: <-54868-230311131220-5052-UUCYpKfymInMcsuhMX5m7w*server.ccl.net> X-Original-From: Cheng Fei Phung Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_SEYPR06MB55146F33D8753CF1A5CC86E5C1BB9SEYPR06MB5514apcp_" Date: Sat, 11 Mar 2023 18:12:01 +0000 MIME-Version: 1.0 Sent to CCL by: Cheng Fei Phung [feiphung _ hotmail.com] --_000_SEYPR06MB55146F33D8753CF1A5CC86E5C1BB9SEYPR06MB5514apcp_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hi, I had modified the charge to "2" and also used "N_FROZEN_CORE fc" as descri= bed in https://dasher.wustl.edu/chem478/software/qchem-manual.pdf#page=3D188 . However, Q-Chem still gave the same error. See also https://talk.q-chem.com/t/help-with-incremental-fci-ifci-example/9= 74 ________________________________ > From: owner-chemistry+feiphung=3D=3Dhotmail.com .. ccl.net on behalf of Cheng Fei Phung feiphung[-]ho= tmail.com Sent: Saturday, March 11, 2023 10:15 PM To: Phung, Cheng Fei Subject: CCL: Help with QChem incremental FCI Sent to CCL by: "Cheng Fei Phung" [feiphung : hotmail.com] Why Q-Chem gave `The number of frozen cores can't be negative` for `iFCI` o= n `Fe2+` based carbon capture MOF ? I am using https://manual.q-chem.com/6.0/sect_icmexamples.html as reference= . **Q-Chem input circuit** $molecule 0 1 Fe 6.8450000 5.7730000 5.0000000 O 8.2280000 6.3520000 5.0000000 C 9.2930000 6.8220000 5.0000000 O 10.3230000 7.2770000 5.0000000 $end $rem BASIS =3D 6-31G* GUI =3D 0 METHOD =3D hf SCF_ALGORITHM =3D RCA_DIIS SYMMETRY =3D off SYM_IGNORE =3D true $end :::::: $molecule read $end $rem BASIS =3D 6-31G* CCVB_METHOD =3D 4 CORRELATION =3D CCVB EXCHANGE =3D HF GVB_ORB_CONV =3D 6 GVB_RESTART =3D 0 METHOD =3D HF SCF_GUESS =3D read SYMMETRY =3D off SYM_IGNORE =3D true UNRESTRICTED =3D 0 $end :::::: $molecule read $end $rem AUX_BASIS =3D RIMP2-VDZ BASIS =3D 6-31G* CORRELATION =3D IFCI EXCHANGE =3D HF HBCI_EPS1 =3D 1000 IFCI_READ =3D 0 IFCI_REF_ITER =3D 0 IFCI_TRIPLETS =3D 1 IFCI_TUPLES =3D 2 IFCI_ZETA =3D 55 METHOD =3D HF $end **Q-Chem output log** Running Job 1 of 3 Fe2_CO2.inp qchem Fe2_CO2.inp_19026.0 /home/phung/Downloads/Quantum/chemistry/qchem_scr= atch/qchem19026/ 0 /home/phung/Downloads/Quantum/chemistry/qchem/exe/qcprog.exe_s Fe2_CO2.inp_= 19026.0 /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Q-Chem 6.0, Q-Chem, Inc., Pleasanton, CA (2022) 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 Li= u, S. C. McKenzie, A. F. Morrison, K. Nanda, F. Plasser, D. R. Rehn, M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, H. Burton, A. Carreras, K. Carter-Fenk, Romit Chakraborty, Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser, V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse, M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, Qingguo Feng, T. Friedhoff, B. Ganoe, J. Gayvert, Qinghui Ge, G. Gidofalvi, M. Goldey, 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, Hyunjun Ji, Zuxin Jin, Hanjie Jiang, 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. Lehtol= a, Rain Li, Shaozhi Li, Yi-Pei Li, Jiashu Liang, M. Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, M. Loipersberger, A. Luenser, C. Malbon, A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, A. V. Marenich, T. Markovich, S. Mason, F. Matz, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, P. Morgante, Mohammad Mostafanejad, J. W. Mullinax, K. J. Oosterbaan, G. Paran, V. Parravicini, Alexander C. Paul, Suranjan K. Paul, F. Pavosevic, Zheng Pei, S. Prage= r, E. I. Proynov, E. Ramos, B. Rana, A. E. Rask, A. Rettig, R. M. Richar= d, F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, P. E. Schneider, N. Sergueev, S. M. Sharada, Hengyuan Shen, W. Skomorowski, D. W. Small, C. J. Stein, Yingli Su, Yu-Chuan Su, E. J. Sundstrom, Zhen Tao, J. Thirman, Hung-Yi Tsai, T. Tsuchimochi, N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, J. Wenzel, Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao, S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, 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 6.0.2 for Intel X86 EM64T Linux Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). http://arma.sourceforge.net/ Q-Chem begins on Sat Mar 11 22:08:11 2023 Host: 0 Scratch files written to /home/phung/Downloads/Quantum/chemistry/qchem= _scratch/qchem19026// Dec722 |scratch|qcdevops|jenkins|workspace|build_RNUM JKVT Processing $rem in /home/phung/Downloads/Quantum/chemistry/qchem/config/pr= eferences: Processing $rem in /home/phung/.qchemrc: Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $molecule 0 1 Fe 6.8450000 5.7730000 5.0000000 O 8.2280000 6.3520000 5.0000000 C 9.2930000 6.8220000 5.0000000 O 10.3230000 7.2770000 5.0000000 $end $rem BASIS =3D 6-31G* GUI =3D 0 METHOD =3D hf SCF_ALGORITHM =3D RCA_DIIS SYMMETRY =3D off SYM_IGNORE =3D true $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 Fe 6.8450000000 5.7730000000 5.0000000000 2 O 8.2280000000 6.3520000000 5.0000000000 3 C 9.2930000000 6.8220000000 5.0000000000 4 O 10.3230000000 7.2770000000 5.0000000000 ---------------------------------------------------------------- Nuclear Repulsion Energy =3D 192.62282393 hartrees There are 24 alpha and 24 beta electrons Requested basis set is 6-31G(d) There are 20 shells and 81 basis functions Total QAlloc Memory Limit 8000 MB Mega-Array Size 188 MB MEM_STATIC part 192 MB Distance Matrix (Angstroms) Fe( 1) O ( 2) C ( 3) O ( 2) 1.499310 C ( 3) 2.663288 1.164098 O ( 4) 3.789261 2.290120 1.126022 A cutoff of 1.0D-09 yielded 191 shell pairs There are 3294 function pairs ( 3552 Cartesian) Smallest overlap matrix eigenvalue =3D 1.75E-03 Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-02 Standard Electronic Orientation quadrupole field applied Nucleus-field energy =3D 0.0000000118 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 48.003892 electrons A restricted Hartree-Fock SCF calculation will be performed using Relaxed Constraint Minimization + Pulay DIIS SCF converges when DIIS error is below 1.0E-05 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -1449.5749591056 2.78E-01 2 -1449.3713697120 1.41E-02 3 -1449.4529970502 7.33E-03 4 -1449.5190522132 6.62E-03 5 -1449.5328377932 1.99E-03 6 -1449.5500233617 1.29E-03 7 -1449.5530641229 1.38E-03 8 -1449.5549313665 1.02E-03 9 -1449.5562125833 1.02E-03 10 -1449.5572115152 8.17E-04 Done RCA. Switching to DIIS 11 -1449.5580420041 7.72E-04 12 -1449.5637817188 3.58E-04 13 -1449.5646786660 2.97E-04 14 -1449.5676875620 2.82E-04 15 -1449.5686513518 1.70E-04 16 -1449.5696656571 1.05E-04 17 -1449.5697412112 5.86E-05 18 -1449.5697510767 4.88E-05 19 -1449.5697521915 3.43E-05 20 -1449.5697532831 1.50E-05 21 -1449.5697534963 7.62E-06 Convergence criterion met --------------------------------------- SCF time: CPU 2.69 s wall 2.70 s SCF energy in the final basis set =3D -1449.56975350 Total energy in the final basis set =3D -1449.56975350 -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- ******** -31.8899 -27.3716 -27.3716 -27.3670 -20.7412 -20.7302 -11.5432 -4.1189 -2.7182 -2.6901 -2.6901 -1.6251 -1.5727 -0.9597 -0.8258 -0.8155 -0.8155 -0.6601 -0.6601 -0.5189 -0.4709 -0.4708 -0.2090 -- Virtual -- 0.0632 0.0633 0.0647 0.1549 0.1549 0.1691 0.2661 0.2776 0.3671 0.4887 0.5029 0.5031 0.6284 0.6284 0.7651 0.8759 0.9346 1.1229 1.1229 1.1962 1.3335 1.3336 1.3537 1.5480 1.5522 1.5639 1.5646 1.6110 1.6500 1.7620 1.8336 1.9496 1.9998 2.0535 2.0627 2.0628 2.2488 2.2527 2.2815 2.2816 2.3696 2.5570 2.5570 2.6253 2.6389 2.8636 2.8640 2.9186 3.2209 3.3958 3.6670 3.6688 3.7255 4.2459 4.8480 5.2516 21.1703 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 Fe -0.222654 2 O -0.403284 3 C 0.984343 4 O -0.358406 ---------------------------------------- Sum of atomic charges =3D 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 3.3989 Y 1.4188 Z 0.0000 Tot 3.6832 Quadrupole Moments (Debye-Ang) XX 15.5988 XY 31.0045 YY -17.8980 XZ 16.9945 YZ 7.0942 ZZ -34.9689 Octopole Moments (Debye-Ang^2) XXX -267.0109 XXY 160.5685 XYY -25.1527 YYY -495.5337 XXZ 77.9939 XYZ 155.0226 YYZ -89.4899 XZZ -187.5355 YZZ -180.6618 ZZZ -524.5329 Hexadecapole Moments (Debye-Ang^3) XXXX -8056.3167 XXXY -1397.9158 XXYY -905.4319 XYYY -3309.1514 YYYY -6949.2929 XXXZ -1335.0546 XXYZ 802.8426 XYYZ -125.7634 YYYZ -2477.6684 XXZZ -1819.3690 XYZZ -935.9480 YYZZ -1818.3408 XZZZ -3662.7585 YZZZ -3064.6358 ZZZZ -5315.2547 ----------------------------------------------------------------- Total job time: 2.80s(wall), 2.75s(cpu) Sat Mar 11 22:08:14 2023 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* Running Job 2 of 3 Fe2_CO2.inp qchem Fe2_CO2.inp_19026.1 /home/phung/Downloads/Quantum/chemistry/qchem_scr= atch/qchem19026/ 0 /home/phung/Downloads/Quantum/chemistry/qchem/exe/qcprog.exe_s Fe2_CO2.inp_= 19026.1 /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Q-Chem 6.0, Q-Chem, Inc., Pleasanton, CA (2022) 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 Li= u, S. C. McKenzie, A. F. Morrison, K. Nanda, F. Plasser, D. R. Rehn, M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, H. Burton, A. Carreras, K. Carter-Fenk, Romit Chakraborty, Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser, V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse, M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, Qingguo Feng, T. Friedhoff, B. Ganoe, J. Gayvert, Qinghui Ge, G. Gidofalvi, M. Goldey, 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, Hyunjun Ji, Zuxin Jin, Hanjie Jiang, 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. Lehtol= a, Rain Li, Shaozhi Li, Yi-Pei Li, Jiashu Liang, M. Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, M. Loipersberger, A. Luenser, C. Malbon, A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, A. V. Marenich, T. Markovich, S. Mason, F. Matz, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, P. Morgante, Mohammad Mostafanejad, J. W. Mullinax, K. J. Oosterbaan, G. Paran, V. Parravicini, Alexander C. Paul, Suranjan K. Paul, F. Pavosevic, Zheng Pei, S. Prage= r, E. I. Proynov, E. Ramos, B. Rana, A. E. Rask, A. Rettig, R. M. Richar= d, F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, P. E. Schneider, N. Sergueev, S. M. Sharada, Hengyuan Shen, W. Skomorowski, D. W. Small, C. J. Stein, Yingli Su, Yu-Chuan Su, E. J. Sundstrom, Zhen Tao, J. Thirman, Hung-Yi Tsai, T. Tsuchimochi, N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, J. Wenzel, Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao, S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, 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 6.0.2 for Intel X86 EM64T Linux Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). http://arma.sourceforge.net/ Q-Chem begins on Sat Mar 11 22:08:14 2023 Host: 0 Scratch files written to /home/phung/Downloads/Quantum/chemistry/qchem= _scratch/qchem19026// Dec722 |scratch|qcdevops|jenkins|workspace|build_RNUM JKVT Processing $rem in /home/phung/Downloads/Quantum/chemistry/qchem/config/pr= eferences: Processing $rem in /home/phung/.qchemrc: Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $molecule read $end $rem BASIS =3D 6-31G* CCVB_METHOD =3D 4 CORRELATION =3D CCVB EXCHANGE =3D HF GVB_ORB_CONV =3D 6 GVB_RESTART =3D 0 METHOD =3D HF SCF_GUESS =3D read SYMMETRY =3D off SYM_IGNORE =3D true UNRESTRICTED =3D 0 $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 Fe 6.8450000000 5.7730000000 5.0000000000 2 O 8.2280000000 6.3520000000 5.0000000000 3 C 9.2930000000 6.8220000000 5.0000000000 4 O 10.3230000000 7.2770000000 5.0000000000 ---------------------------------------------------------------- Nuclear Repulsion Energy =3D 192.62282393 hartrees There are 24 alpha and 24 beta electrons Requested basis set is 6-31G(d) There are 20 shells and 81 basis functions Total QAlloc Memory Limit 8000 MB Mega-Array Size 188 MB MEM_STATIC part 192 MB Distance Matrix (Angstroms) Fe( 1) O ( 2) C ( 3) O ( 2) 1.499310 C ( 3) 2.663288 1.164098 O ( 4) 3.789261 2.290120 1.126022 A cutoff of 1.0D-12 yielded 196 shell pairs There are 3372 function pairs ( 3642 Cartesian) Smallest overlap matrix eigenvalue =3D 1.75E-03 Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-02 Standard Electronic Orientation quadrupole field applied Nucleus-field energy =3D 0.0000000118 hartrees Guess MOs from SCF MO coefficient file ----------------------------------------------------------------------- General SCF calculation program by Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, Bang C. Huynh ----------------------------------------------------------------------- Hartree-Fock A restricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-08 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -1449.5697535852 2.63e-06 2 -1449.5697535929 1.54e-06 3 -1449.5697535955 7.15e-07 4 -1449.5697535974 3.33e-07 5 -1449.5697535982 1.74e-07 6 -1449.5697535983 8.55e-08 7 -1449.5697535984 5.48e-08 8 -1449.5697535984 4.41e-08 9 -1449.5697535984 2.61e-08 10 -1449.5697535984 1.09e-08 11 -1449.5697535984 8.57e-09 Convergence criterion met --------------------------------------- SCF time: CPU 2.44s wall 3.00s SCF energy in the final basis set =3D -1449.5697535984 Total energy in the final basis set =3D -1449.5697535984 Q-Chem fatal error occurred in module gvbman/ccvb/ccvb.C, line 34: The number of frozen cores can't be negative Please submit a crash report at q-chem.com/reporter -=3D This is automatically added to each message by the mailing script =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_SEYPR06MB55146F33D8753CF1A5CC86E5C1BB9SEYPR06MB5514apcp_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Hi,

I had modified the charge to "2" and also used "N_FROZEN_COR= E fc" as described in
https://dasher.wustl.edu/chem478/software/qchem-= manual.pdf#page=3D188 .

However, Q-Chem still gave the same error.

See also https://talk.q-chem.com/t/help-with-incremental-fci-ifci-example/974


From: owner-chemistry+fei= phung=3D=3Dhotmail.com .. ccl.net <owner-chemistry+feiphung=3D=3Dhotmail.co= m .. ccl.net> on behalf of Cheng Fei Phung feiphung[-]hotmail.com <owner-chemistry .. ccl.net>
Sent: Saturday, March 11, 2023 10:15 PM
To: Phung, Cheng Fei <feiphung .. hotmail.com>
Subject: CCL: Help with QChem incremental FCI
 

Sent to CCL by: "Cheng Fei  Phung" [feiphung : hotmail.com]<= br> Why Q-Chem gave `The number of frozen cores can't be negative` for `iFCI` o= n `Fe2+` based carbon capture MOF ?

I am using https://manual.q-chem.com/6.0/sect_icmexamples.html as reference.


**Q-Chem input circuit**

$molecule
0 1
  Fe    6.8450000    5.7730000 &nbs= p;  5.0000000
  O    8.2280000    6.3520000  = ;  5.0000000
  C    9.2930000    6.8220000  = ;  5.0000000
  O   10.3230000    7.2770000  &nbs= p; 5.0000000
$end

$rem
   BASIS  =3D  6-31G*
   GUI  =3D  0
   METHOD  =3D  hf
   SCF_ALGORITHM  =3D  RCA_DIIS
   SYMMETRY  =3D  off
   SYM_IGNORE  =3D  true
$end


::::::

$molecule
read
$end

$rem
   BASIS  =3D  6-31G*
   CCVB_METHOD  =3D  4
   CORRELATION  =3D  CCVB
   EXCHANGE  =3D  HF
   GVB_ORB_CONV  =3D  6
   GVB_RESTART  =3D  0
   METHOD  =3D  HF
   SCF_GUESS  =3D  read
   SYMMETRY  =3D  off
   SYM_IGNORE  =3D  true
   UNRESTRICTED  =3D  0
$end


::::::

$molecule
read
$end

$rem
   AUX_BASIS  =3D  RIMP2-VDZ
   BASIS  =3D  6-31G*
   CORRELATION  =3D  IFCI
   EXCHANGE  =3D  HF
   HBCI_EPS1  =3D  1000
   IFCI_READ  =3D  0
   IFCI_REF_ITER  =3D  0
   IFCI_TRIPLETS  =3D  1
   IFCI_TUPLES  =3D  2
   IFCI_ZETA  =3D  55
   METHOD  =3D  HF
$end



**Q-Chem output log**

Running Job 1 of 3 Fe2_CO2.inp
qchem Fe2_CO2.inp_19026.0 /home/phung/Downloads/Quantum/chemistry/qchem_scr= atch/qchem19026/ 0
/home/phung/Downloads/Quantum/chemistry/qchem/exe/qcprog.exe_s Fe2_CO2.inp_= 19026.0 /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026/             &nb= sp;     Welcome to Q-Chem
     A Quantum Leap Into The Future Of Chemistry


 Q-Chem 6.0, Q-Chem, Inc., Pleasanton, CA (2022)

 E. Epifanovsky,  A. T. B. Gilbert,  Xintian Feng,  Joo= nho Lee,  Yuezhi Mao, 
 N. Mardirossian,  P. Pokhilko,  A. White,  M. Wormit,&= nbsp; 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,&nb= sp; D. S. Levine,  Jie Liu, 
 S. C. McKenzie,  A. F. Morrison,  K. Nanda,  F. Plasse= r,  D. R. Rehn, 
 M. L. Vidal,  Zhi-Qiang You,  Ying Zhu,  B. Alam, = ; B. Albrecht, 
 A. Aldossary,  E. Alguire,  J. H. Andersen,  V. Athava= le,  D. Barton, 
 K. Begam,  A. Behn,  N. Bellonzi,  Y. A. Bernard, = ; E. J. Berquist, 
 H. Burton,  A. Carreras,  K. Carter-Fenk,  Romit Chakr= aborty, 
 Chandrima Chakravarty,  Junhan Chen,  A. D. Chien,  K.= D. Closser, 
 V. Cofer-Shabica,  L. Cunha,  S. Dasgupta,  Jia Deng,&= nbsp; M. de Wergifosse, 
 M. Diedenhofen,  Hainam Do,  S. Ehlert,  Po-Tung Fang,=   S. Fatehi, 
 Qingguo Feng,  T. Friedhoff,  B. Ganoe,  J. Gayvert,&n= bsp; Qinghui Ge, 
 G. Gidofalvi,  M. Goldey,  J. Gomes,  C. Gonzalez-Espi= noza,  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. H= odecker, 
 Z. C. Holden,  S. Houck,  Xunkun Huang,  Kerwin Hui,&n= bsp; B. C. Huynh, 
 K. Ikeda,  M. Ivanov,  Hyunjun Ji,  Zuxin Jin,  H= anjie Jiang,  B. Kaduk, 
 S. Kaehler,  R. Kang,  K. Khistyaev,  Jaehoon Kim,&nbs= p; Yongbin Kim, 
 P. Klunzinger,  Z. Koczor-Benda,  Joong Hoon Koh,  D. = Kosenkov, 
 Saikiran Kotaru,  L. Koulias,  T. Kowalczyk,  C. M. Kr= auter,  K. Kue, 
 A. Kunitsa,  T. Kus,  A. Landau,  K. V. Lawler,  = D. Lefrancois,  S. Lehtola, 
 Rain Li,  Shaozhi Li,  Yi-Pei Li,  Jiashu Liang, = M. Liebenthal, 
 Hung-Hsuan Lin,  You-Sheng Lin,  Fenglai Liu,  Kuan-Yu= Liu, 
 M. Loipersberger,  A. Luenser,  C. Malbon,  A. Manjana= th,  P. Manohar, 
 E. Mansoor,  S. F. Manzer,  Shan-Ping Mao,  A. V. Mare= nich,  T. Markovich, 
 S. Mason,  F. Matz,  S. A. Maurer,  P. F. McLaughlin,&= nbsp; M. F. S. J. Menger, 
 J.-M. Mewes,  S. A. Mewes,  P. Morgante,  Mohammad Mos= tafanejad, 
 J. W. Mullinax,  K. J. Oosterbaan,  G. Paran,  V. Parr= avicini, 
 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,  N. Sergueev,  S. M. Sharada,  Hengyu= an Shen, 
 W. Skomorowski,  D. W. Small,  C. J. Stein,  Yingli Su= ,  Yu-Chuan Su, 
 E. J. Sundstrom,  Zhen Tao,  J. Thirman,  Hung-Yi Tsai= ,  T. Tsuchimochi, 
 N. M. Tubman,  C. Utku,  S. P. Veccham,  O. Vydrov,&nb= sp; J. Wenzel, 
 Jonathan Wong,  J. Witte,  A. Yamada,  Chou-Hsun Yang,=   Kun Yao, 
 S. Yeganeh,  S. R. Yost,  A. Zech,  F. Zeller,  I= gor Ying Zhang, 
 Xing Zhang,  Yu Zhang,  D. Zuev,  A. Aspuru-Guzik,&nbs= p; A. T. Bell, 
 N. A. Besley,  K. B. Bravaya,  B. R. Brooks,  D. Casan= ova,  Jeng-Da Chai, 
 Hsing-Ta Chen,  S. Coriani,  C. J. Cramer,  A. E. DePr= ince, 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 Ju= ng,  A. Klamt, 
 Jing Kong,  D. S. Lambrecht,  Xiangyuan Li,  WanZhen L= iang,  N. J. Mayhall, 
 C. W. McCurdy,  J. B. Neaton,  T. Neudecker,  C. Ochse= nfeld, 
 J. A. Parkhill,  R. Peverati,  V. A. Rassolov,  Haishe= ng 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 W= ang, 
 T. A. Wesolowski,  K. B. Whaley,  H. L. Woodcock III, = P. M. Zimmerman, 
 S. Faraji,  P. M. W. Gill,  M. Head-Gordon,  J. M. Her= bert,  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. Hawki= ns,  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,&n= bsp; S. V. Levchenko, 
 Ching Yeh Lin,  D. Liotard,  E. Livshits,  R. C. Locha= n,  I. Lotan, 
 L. A. Martinez-Martinez,  P. E. Maslen,  N. Nair,  D. = P. O'Neill, 
 D. Neuhauser,  E. Neuscamman,  C. M. Oana,  R. Olivare= s-Amaya,  R. Olson, 
 T. M. Perrine,  B. Peters,  P. A. Pieniazek,  A. Proci= uk,  Y. M. Rhee, 
 J. Ritchie,  M. A. Rohrdanz,  E. Rosta,  N. J. Russ,&n= bsp; 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. Zh= ang,  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 6.0.2 for Intel X86 EM64T Linux

 Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour).
 = http://arma.sourceforge.net/

 Q-Chem begins on Sat Mar 11 22:08:11 2023 

 Host:
0

     Scratch files written to /home/phung/Downloads/Qua= ntum/chemistry/qchem_scratch/qchem19026//
 Dec722 |scratch|qcdevops|jenkins|workspace|build_RNUM JKVT  = ;
 Processing $rem in /home/phung/Downloads/Quantum/chemistry/qchem/conf= ig/preferences:
 Processing $rem in /home/phung/.qchemrc:

 Checking the input file for inconsistencies...   ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$molecule
0 1
Fe    6.8450000    5.7730000   = ; 5.0000000
O    8.2280000    6.3520000   = 5.0000000
C    9.2930000    6.8220000   = 5.0000000
O   10.3230000    7.2770000    5.00= 00000
$end

$rem
BASIS  =3D  6-31G*
GUI  =3D  0
METHOD  =3D  hf
SCF_ALGORITHM  =3D  RCA_DIIS
SYMMETRY  =3D  off
SYM_IGNORE  =3D  true
$end


--------------------------------------------------------------
 ----------------------------------------------------------------
             St= andard Nuclear Orientation (Angstroms)
    I     Atom    &n= bsp;      X      &nb= sp;         Y   &nbs= p;            Z
 ----------------------------------------------------------------
    1      Fe   &nbs= p;  6.8450000000     5.7730000000   = ;  5.0000000000
    2      O    = ;   8.2280000000     6.3520000000  =    5.0000000000
    3      C    = ;   9.2930000000     6.8220000000  =    5.0000000000
    4      O    = ;  10.3230000000     7.2770000000   = ;  5.0000000000
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =3D       = ;  192.62282393 hartrees
 There are       24 alpha and  = ;     24 beta electrons
 Requested basis set is 6-31G(d)
 There are 20 shells and 81 basis functions

 Total QAlloc Memory Limit   8000 MB
 Mega-Array Size       188 MB
 MEM_STATIC part       192 MB


            &nb= sp;          Distance Matrix (= Angstroms)
             Fe= (  1)   O (  2)   C (  3)
   O (  2)  1.499310
   C (  3)  2.663288  1.164098
   O (  4)  3.789261  2.290120  1.126022
 
 A cutoff of  1.0D-09 yielded    191 shell pairs  There are      3294 function pairs ( &n= bsp;    3552 Cartesian)
 Smallest overlap matrix eigenvalue =3D 1.75E-03

 Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-02

 Standard Electronic Orientation quadrupole field applied
 Nucleus-field energy     =3D   &nb= sp; 0.0000000118 hartrees
 Guess from superposition of atomic densities
 Warning:  Energy on first SCF cycle will be non-variational
 SAD guess density has 48.003892 electrons
 A restricted Hartree-Fock SCF calculation will be
 performed using Relaxed Constraint Minimization + Pulay DIIS
 SCF converges when DIIS error is below 1.0E-05
 ---------------------------------------
  Cycle       Energy   &n= bsp;     DIIS Error
 ---------------------------------------
    1   -1449.5749591056    &n= bsp; 2.78E-01
    2   -1449.3713697120    &n= bsp; 1.41E-02
    3   -1449.4529970502    &n= bsp; 7.33E-03
    4   -1449.5190522132    &n= bsp; 6.62E-03
    5   -1449.5328377932    &n= bsp; 1.99E-03
    6   -1449.5500233617    &n= bsp; 1.29E-03
    7   -1449.5530641229    &n= bsp; 1.38E-03
    8   -1449.5549313665    &n= bsp; 1.02E-03
    9   -1449.5562125833    &n= bsp; 1.02E-03
   10   -1449.5572115152      = 8.17E-04 Done RCA. Switching to DIIS
   11   -1449.5580420041      = 7.72E-04
   12   -1449.5637817188      = 3.58E-04
   13   -1449.5646786660      = 2.97E-04
   14   -1449.5676875620      = 2.82E-04
   15   -1449.5686513518      = 1.70E-04
   16   -1449.5696656571      = 1.05E-04
   17   -1449.5697412112      = 5.86E-05
   18   -1449.5697510767      = 4.88E-05
   19   -1449.5697521915      = 3.43E-05
   20   -1449.5697532831      = 1.50E-05
   21   -1449.5697534963      = 7.62E-06 Convergence criterion met
 ---------------------------------------
 SCF time:  CPU 2.69 s  wall 2.70 s
 SCF   energy in the final basis set =3D -1449.56975350
 Total energy in the final basis set =3D -1449.56975350
 
 --------------------------------------------------------------
 
            &nb= sp;       Orbital Energies (a.u.)
 --------------------------------------------------------------
 
 Alpha MOs
 -- Occupied --
******** -31.8899 -27.3716 -27.3716 -27.3670 -20.7412 -20.7302 -11.5432
 -4.1189  -2.7182  -2.6901  -2.6901  -1.6251 = -1.5727  -0.9597  -0.8258
 -0.8155  -0.8155  -0.6601  -0.6601  -0.5189 = -0.4709  -0.4708  -0.2090
 -- Virtual --
  0.0632   0.0633   0.0647   0.1549 = ;  0.1549   0.1691   0.2661   0.2776
  0.3671   0.4887   0.5029   0.5031 = ;  0.6284   0.6284   0.7651   0.8759
  0.9346   1.1229   1.1229   1.1962 = ;  1.3335   1.3336   1.3537   1.5480
  1.5522   1.5639   1.5646   1.6110 = ;  1.6500   1.7620   1.8336   1.9496
  1.9998   2.0535   2.0627   2.0628 = ;  2.2488   2.2527   2.2815   2.2816
  2.3696   2.5570   2.5570   2.6253 = ;  2.6389   2.8636   2.8640   2.9186
  3.2209   3.3958   3.6670   3.6688 = ;  3.7255   4.2459   4.8480   5.2516
 21.1703
 --------------------------------------------------------------
 
          Ground-State Mullike= n Net Atomic Charges

     Atom       &nbs= p;         Charge (a.u.)
  ----------------------------------------
      1 Fe      &nbs= p;            -0.222= 654
      2 O       = ;             -= 0.403284
      3 C       = ;            &n= bsp; 0.984343
      4 O       = ;             -= 0.358406
  ----------------------------------------
  Sum of atomic charges =3D     0.000000

 -----------------------------------------------------------------
            &nb= sp;       Cartesian Multipole Moments
 -----------------------------------------------------------------
    Charge (ESU x 10^10)
            &nb= sp;    0.0000
    Dipole Moment (Debye)
         X    &= nbsp;  3.3989      Y    &= nbsp;  1.4188      Z    &= nbsp;  0.0000
       Tot      = ; 3.6832
    Quadrupole Moments (Debye-Ang)
        XX     = 15.5988     XY      31.0045&n= bsp;    YY     -17.8980
        XZ     = 16.9945     YZ       7.0= 942     ZZ     -34.9689
    Octopole Moments (Debye-Ang^2)
       XXX    -267.0109 &= nbsp;  XXY     160.5685    XYY = ;    -25.1527
       YYY    -495.5337 &= nbsp;  XXZ      77.9939    XYZ=      155.0226
       YYZ     -89.4899&n= bsp;   XZZ    -187.5355    YZZ = ;   -180.6618
       ZZZ    -524.5329
    Hexadecapole Moments (Debye-Ang^3)
      XXXX   -8056.3167   XXXY=    -1397.9158   XXYY    -905.4319
      XYYY   -3309.1514   YYYY=    -6949.2929   XXXZ   -1335.0546
      XXYZ     802.8426 &= nbsp; XYYZ    -125.7634   YYYZ   -2477.6= 684
      XXZZ   -1819.3690   XYZZ=     -935.9480   YYZZ   -1818.3408
      XZZZ   -3662.7585   YZZZ=    -3064.6358   ZZZZ   -5315.2547
 -----------------------------------------------------------------
 Total job time:  2.80s(wall), 2.75s(cpu)
 Sat Mar 11 22:08:14 2023

        ********************************= *****************************
        *     &= nbsp;           &nbs= p;            &= nbsp;           &nbs= p;            &= nbsp;   *
        *  Thank you very much for = using Q-Chem.  Have a nice day.  *
        *     &= nbsp;           &nbs= p;            &= nbsp;           &nbs= p;            &= nbsp;   *
        ********************************= *****************************



Running Job 2 of 3 Fe2_CO2.inp
qchem Fe2_CO2.inp_19026.1 /home/phung/Downloads/Quantum/chemistry/qchem_scr= atch/qchem19026/ 0
/home/phung/Downloads/Quantum/chemistry/qchem/exe/qcprog.exe_s Fe2_CO2.inp_= 19026.1 /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026/             &nb= sp;     Welcome to Q-Chem
     A Quantum Leap Into The Future Of Chemistry


 Q-Chem 6.0, Q-Chem, Inc., Pleasanton, CA (2022)

 E. Epifanovsky,  A. T. B. Gilbert,  Xintian Feng,  Joo= nho Lee,  Yuezhi Mao, 
 N. Mardirossian,  P. Pokhilko,  A. White,  M. Wormit,&= nbsp; 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,&nb= sp; D. S. Levine,  Jie Liu, 
 S. C. McKenzie,  A. F. Morrison,  K. Nanda,  F. Plasse= r,  D. R. Rehn, 
 M. L. Vidal,  Zhi-Qiang You,  Ying Zhu,  B. Alam, = ; B. Albrecht, 
 A. Aldossary,  E. Alguire,  J. H. Andersen,  V. Athava= le,  D. Barton, 
 K. Begam,  A. Behn,  N. Bellonzi,  Y. A. Bernard, = ; E. J. Berquist, 
 H. Burton,  A. Carreras,  K. Carter-Fenk,  Romit Chakr= aborty, 
 Chandrima Chakravarty,  Junhan Chen,  A. D. Chien,  K.= D. Closser, 
 V. Cofer-Shabica,  L. Cunha,  S. Dasgupta,  Jia Deng,&= nbsp; M. de Wergifosse, 
 M. Diedenhofen,  Hainam Do,  S. Ehlert,  Po-Tung Fang,=   S. Fatehi, 
 Qingguo Feng,  T. Friedhoff,  B. Ganoe,  J. Gayvert,&n= bsp; Qinghui Ge, 
 G. Gidofalvi,  M. Goldey,  J. Gomes,  C. Gonzalez-Espi= noza,  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. H= odecker, 
 Z. C. Holden,  S. Houck,  Xunkun Huang,  Kerwin Hui,&n= bsp; B. C. Huynh, 
 K. Ikeda,  M. Ivanov,  Hyunjun Ji,  Zuxin Jin,  H= anjie Jiang,  B. Kaduk, 
 S. Kaehler,  R. Kang,  K. Khistyaev,  Jaehoon Kim,&nbs= p; Yongbin Kim, 
 P. Klunzinger,  Z. Koczor-Benda,  Joong Hoon Koh,  D. = Kosenkov, 
 Saikiran Kotaru,  L. Koulias,  T. Kowalczyk,  C. M. Kr= auter,  K. Kue, 
 A. Kunitsa,  T. Kus,  A. Landau,  K. V. Lawler,  = D. Lefrancois,  S. Lehtola, 
 Rain Li,  Shaozhi Li,  Yi-Pei Li,  Jiashu Liang, = M. Liebenthal, 
 Hung-Hsuan Lin,  You-Sheng Lin,  Fenglai Liu,  Kuan-Yu= Liu, 
 M. Loipersberger,  A. Luenser,  C. Malbon,  A. Manjana= th,  P. Manohar, 
 E. Mansoor,  S. F. Manzer,  Shan-Ping Mao,  A. V. Mare= nich,  T. Markovich, 
 S. Mason,  F. Matz,  S. A. Maurer,  P. F. McLaughlin,&= nbsp; M. F. S. J. Menger, 
 J.-M. Mewes,  S. A. Mewes,  P. Morgante,  Mohammad Mos= tafanejad, 
 J. W. Mullinax,  K. J. Oosterbaan,  G. Paran,  V. Parr= avicini, 
 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,  N. Sergueev,  S. M. Sharada,  Hengyu= an Shen, 
 W. Skomorowski,  D. W. Small,  C. J. Stein,  Yingli Su= ,  Yu-Chuan Su, 
 E. J. Sundstrom,  Zhen Tao,  J. Thirman,  Hung-Yi Tsai= ,  T. Tsuchimochi, 
 N. M. Tubman,  C. Utku,  S. P. Veccham,  O. Vydrov,&nb= sp; J. Wenzel, 
 Jonathan Wong,  J. Witte,  A. Yamada,  Chou-Hsun Yang,=   Kun Yao, 
 S. Yeganeh,  S. R. Yost,  A. Zech,  F. Zeller,  I= gor Ying Zhang, 
 Xing Zhang,  Yu Zhang,  D. Zuev,  A. Aspuru-Guzik,&nbs= p; A. T. Bell, 
 N. A. Besley,  K. B. Bravaya,  B. R. Brooks,  D. Casan= ova,  Jeng-Da Chai, 
 Hsing-Ta Chen,  S. Coriani,  C. J. Cramer,  A. E. DePr= ince, 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 Ju= ng,  A. Klamt, 
 Jing Kong,  D. S. Lambrecht,  Xiangyuan Li,  WanZhen L= iang,  N. J. Mayhall, 
 C. W. McCurdy,  J. B. Neaton,  T. Neudecker,  C. Ochse= nfeld, 
 J. A. Parkhill,  R. Peverati,  V. A. Rassolov,  Haishe= ng 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 W= ang, 
 T. A. Wesolowski,  K. B. Whaley,  H. L. Woodcock III, = P. M. Zimmerman, 
 S. Faraji,  P. M. W. Gill,  M. Head-Gordon,  J. M. Her= bert,  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. Hawki= ns,  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,&n= bsp; S. V. Levchenko, 
 Ching Yeh Lin,  D. Liotard,  E. Livshits,  R. C. Locha= n,  I. Lotan, 
 L. A. Martinez-Martinez,  P. E. Maslen,  N. Nair,  D. = P. O'Neill, 
 D. Neuhauser,  E. Neuscamman,  C. M. Oana,  R. Olivare= s-Amaya,  R. Olson, 
 T. M. Perrine,  B. Peters,  P. A. Pieniazek,  A. Proci= uk,  Y. M. Rhee, 
 J. Ritchie,  M. A. Rohrdanz,  E. Rosta,  N. J. Russ,&n= bsp; 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. Zh= ang,  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 6.0.2 for Intel X86 EM64T Linux

 Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour).
 = http://arma.sourceforge.net/

 Q-Chem begins on Sat Mar 11 22:08:14 2023 

 Host:
0

     Scratch files written to /home/phung/Downloads/Qua= ntum/chemistry/qchem_scratch/qchem19026//
 Dec722 |scratch|qcdevops|jenkins|workspace|build_RNUM JKVT  = ;
 Processing $rem in /home/phung/Downloads/Quantum/chemistry/qchem/conf= ig/preferences:
 Processing $rem in /home/phung/.qchemrc:

 Checking the input file for inconsistencies...   ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------

$molecule
read
$end

$rem
BASIS  =3D  6-31G*
CCVB_METHOD  =3D  4
CORRELATION  =3D  CCVB
EXCHANGE  =3D  HF
GVB_ORB_CONV  =3D  6
GVB_RESTART  =3D  0
METHOD  =3D  HF
SCF_GUESS  =3D  read
SYMMETRY  =3D  off
SYM_IGNORE  =3D  true
UNRESTRICTED  =3D  0
$end


--------------------------------------------------------------
 ----------------------------------------------------------------
             St= andard Nuclear Orientation (Angstroms)
    I     Atom    &n= bsp;      X      &nb= sp;         Y   &nbs= p;            Z
 ----------------------------------------------------------------
    1      Fe   &nbs= p;  6.8450000000     5.7730000000   = ;  5.0000000000
    2      O    = ;   8.2280000000     6.3520000000  =    5.0000000000
    3      C    = ;   9.2930000000     6.8220000000  =    5.0000000000
    4      O    = ;  10.3230000000     7.2770000000   = ;  5.0000000000
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =3D       = ;  192.62282393 hartrees
 There are       24 alpha and  = ;     24 beta electrons
 Requested basis set is 6-31G(d)
 There are 20 shells and 81 basis functions

 Total QAlloc Memory Limit   8000 MB
 Mega-Array Size       188 MB
 MEM_STATIC part       192 MB


            &nb= sp;          Distance Matrix (= Angstroms)
             Fe= (  1)   O (  2)   C (  3)
   O (  2)  1.499310
   C (  3)  2.663288  1.164098
   O (  4)  3.789261  2.290120  1.126022
 
 A cutoff of  1.0D-12 yielded    196 shell pairs  There are      3372 function pairs ( &n= bsp;    3642 Cartesian)
 Smallest overlap matrix eigenvalue =3D 1.75E-03

 Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-02

 Standard Electronic Orientation quadrupole field applied
 Nucleus-field energy     =3D   &nb= sp; 0.0000000118 hartrees
 Guess MOs from SCF MO coefficient file

 ---------------------------------------------------------------------= --
  General SCF calculation program by
  Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,<= br>   David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
  Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
  Bang C. Huynh
 ---------------------------------------------------------------------= --
 Hartree-Fock
 A restricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-08
 ---------------------------------------
  Cycle       Energy   &n= bsp;     DIIS error
 ---------------------------------------
    1   -1449.5697535852    &n= bsp; 2.63e-06 
    2   -1449.5697535929    &n= bsp; 1.54e-06 
    3   -1449.5697535955    &n= bsp; 7.15e-07 
    4   -1449.5697535974    &n= bsp; 3.33e-07 
    5   -1449.5697535982    &n= bsp; 1.74e-07 
    6   -1449.5697535983    &n= bsp; 8.55e-08 
    7   -1449.5697535984    &n= bsp; 5.48e-08 
    8   -1449.5697535984    &n= bsp; 4.41e-08 
    9   -1449.5697535984    &n= bsp; 2.61e-08 
   10   -1449.5697535984      = 1.09e-08 
   11   -1449.5697535984      = 8.57e-09  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 2.44s  wall 3.00s
 SCF   energy in the final basis set =3D    -= 1449.5697535984
 Total energy in the final basis set =3D    -1449.56975= 35984

 Q-Chem fatal error occurred in module gvbman/ccvb/ccvb.C, line 34:
 The number of frozen cores can't be negative


 Please submit a crash report at q-chem.com/reporter



-=3D This is automatically added to each message by the mailing script =3D-=      
     
     

Before posting, check wait time at: http://www.ccl.net

Job: http:/= /www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/announcements/conferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
      http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/


--_000_SEYPR06MB55146F33D8753CF1A5CC86E5C1BB9SEYPR06MB5514apcp_-- From owner-chemistry@ccl.net Sat Mar 11 19:43:00 2023 From: "David Shobe shobedavid-#-gmail.com" To: CCL Subject: CCL: Help with QChem incremental FCI Message-Id: <-54869-230311191850-21276-uy/I/O3rBLrehDyR9CadUA{:}server.ccl.net> X-Original-From: David Shobe Content-Type: multipart/alternative; boundary="000000000000305a8605f6a8efc9" Date: Sat, 11 Mar 2023 18:18:20 -0600 MIME-Version: 1.0 Sent to CCL by: David Shobe [shobedavid^-^gmail.com] --000000000000305a8605f6a8efc9 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Cheng Fei Phung -- I'm not all that familiar with QChem, but there are a few questions that come to mind. 1. Were you intending to do a frozen-core calculation? 2. Is 6-31G* a built-in basis set in QChem, and if so, is the QChem version of the 6-31G* basis set defined for Fe? --David Shobe On Sat, Mar 11, 2023, 3:49 PM Cheng Fei Phung feiphung^hotmail.com < owner-chemistry(~)ccl.net> wrote: > Hi, > > I had modified the charge to "2" and also used "N_FROZEN_CORE fc" as > described in > https://dasher.wustl.edu/chem478/software/qchem-manual.pdf#page=3D188 . > > However, Q-Chem still gave the same error. > > See also > https://talk.q-chem.com/t/help-with-incremental-fci-ifci-example/974 > > > ________________________________ > > From: owner-chemistry+feiphung=3D=3Dhotmail.com%a%ccl.net > on behalf of Cheng = Fei > Phung feiphung[-]hotmail.com > Sent: Saturday, March 11, 2023 10:15 PM > To: Phung, Cheng Fei > Subject: CCL: Help with QChem incremental FCI > > > Sent to CCL by: "Cheng Fei Phung" [feiphung : hotmail.com] > Why Q-Chem gave `The number of frozen cores can't be negative` for `iFCI` > on `Fe2+` based carbon capture MOF ? > > I am using https://manual.q-chem.com/6.0/sect_icmexamples.html as > reference. > > > **Q-Chem input circuit** > > $molecule > 0 1 > Fe 6.8450000 5.7730000 5.0000000 > O 8.2280000 6.3520000 5.0000000 > C 9.2930000 6.8220000 5.0000000 > O 10.3230000 7.2770000 5.0000000 > $end > > $rem > BASIS =3D 6-31G* > GUI =3D 0 > METHOD =3D hf > SCF_ALGORITHM =3D RCA_DIIS > SYMMETRY =3D off > SYM_IGNORE =3D true > $end > > > :::::: > > $molecule > read > $end > > $rem > BASIS =3D 6-31G* > CCVB_METHOD =3D 4 > CORRELATION =3D CCVB > EXCHANGE =3D HF > GVB_ORB_CONV =3D 6 > GVB_RESTART =3D 0 > METHOD =3D HF > SCF_GUESS =3D read > SYMMETRY =3D off > SYM_IGNORE =3D true > UNRESTRICTED =3D 0 > $end > > > :::::: > > $molecule > read > $end > > $rem > AUX_BASIS =3D RIMP2-VDZ > BASIS =3D 6-31G* > CORRELATION =3D IFCI > EXCHANGE =3D HF > HBCI_EPS1 =3D 1000 > IFCI_READ =3D 0 > IFCI_REF_ITER =3D 0 > IFCI_TRIPLETS =3D 1 > IFCI_TUPLES =3D 2 > IFCI_ZETA =3D 55 > METHOD =3D HF > $end > > > > **Q-Chem output log** > > Running Job 1 of 3 Fe2_CO2.inp > qchem Fe2_CO2.inp_19026.0 > /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026/ 0 > /home/phung/Downloads/Quantum/chemistry/qchem/exe/qcprog.exe_s > Fe2_CO2.inp_19026.0 > /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026/ > Welcome to Q-Chem > A Quantum Leap Into The Future Of Chemistry > > > Q-Chem 6.0, Q-Chem, Inc., Pleasanton, CA (2022) > > 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. Nanda, F. Plasser, D. R. Rehn, > M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, > A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, > K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, > H. Burton, A. Carreras, K. Carter-Fenk, Romit Chakraborty, > Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser, > V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse, > M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, > Qingguo Feng, T. Friedhoff, B. Ganoe, J. Gayvert, Qinghui Ge, > G. Gidofalvi, M. Goldey, 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, Hyunjun Ji, Zuxin Jin, Hanjie Jiang, 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, Yi-Pei Li, Jiashu Liang, M. Liebenthal, > Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, > M. Loipersberger, A. Luenser, C. Malbon, A. Manjanath, P. Manohar, > E. Mansoor, S. F. Manzer, Shan-Ping Mao, A. V. Marenich, T. Markovic= h, > S. Mason, F. Matz, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menge= r, > J.-M. Mewes, S. A. Mewes, P. Morgante, Mohammad Mostafanejad, > J. W. Mullinax, K. J. Oosterbaan, 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, N. Sergueev, S. M. Sharada, Hengyuan Shen, > W. Skomorowski, D. W. Small, C. J. Stein, Yingli Su, Yu-Chuan Su, > E. J. Sundstrom, Zhen Tao, J. Thirman, Hung-Yi Tsai, T. Tsuchimochi, > N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, J. Wenzel, > Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao, > S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, 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 Sha= o, > 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. Krylo= v > > 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 6.0.2 for Intel X86 EM64T Linux > > Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). > http://arma.sourceforge.net/ > > Q-Chem begins on Sat Mar 11 22:08:11 2023 > > Host: > 0 > > Scratch files written to > /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026// > Dec722 |scratch|qcdevops|jenkins|workspace|build_RNUM JKVT > Processing $rem in > /home/phung/Downloads/Quantum/chemistry/qchem/config/preferences: > Processing $rem in /home/phung/.qchemrc: > > Checking the input file for inconsistencies... ...done. > > -------------------------------------------------------------- > User input: > -------------------------------------------------------------- > $molecule > 0 1 > Fe 6.8450000 5.7730000 5.0000000 > O 8.2280000 6.3520000 5.0000000 > C 9.2930000 6.8220000 5.0000000 > O 10.3230000 7.2770000 5.0000000 > $end > > $rem > BASIS =3D 6-31G* > GUI =3D 0 > METHOD =3D hf > SCF_ALGORITHM =3D RCA_DIIS > SYMMETRY =3D off > SYM_IGNORE =3D true > $end > > > -------------------------------------------------------------- > ---------------------------------------------------------------- > Standard Nuclear Orientation (Angstroms) > I Atom X Y Z > ---------------------------------------------------------------- > 1 Fe 6.8450000000 5.7730000000 5.0000000000 > 2 O 8.2280000000 6.3520000000 5.0000000000 > 3 C 9.2930000000 6.8220000000 5.0000000000 > 4 O 10.3230000000 7.2770000000 5.0000000000 > ---------------------------------------------------------------- > Nuclear Repulsion Energy =3D 192.62282393 hartrees > There are 24 alpha and 24 beta electrons > Requested basis set is 6-31G(d) > There are 20 shells and 81 basis functions > > Total QAlloc Memory Limit 8000 MB > Mega-Array Size 188 MB > MEM_STATIC part 192 MB > > > Distance Matrix (Angstroms) > Fe( 1) O ( 2) C ( 3) > O ( 2) 1.499310 > C ( 3) 2.663288 1.164098 > O ( 4) 3.789261 2.290120 1.126022 > > A cutoff of 1.0D-09 yielded 191 shell pairs > There are 3294 function pairs ( 3552 Cartesian) > Smallest overlap matrix eigenvalue =3D 1.75E-03 > > Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-02 > > Standard Electronic Orientation quadrupole field applied > Nucleus-field energy =3D 0.0000000118 hartrees > Guess from superposition of atomic densities > Warning: Energy on first SCF cycle will be non-variational > SAD guess density has 48.003892 electrons > A restricted Hartree-Fock SCF calculation will be > performed using Relaxed Constraint Minimization + Pulay DIIS > SCF converges when DIIS error is below 1.0E-05 > --------------------------------------- > Cycle Energy DIIS Error > --------------------------------------- > 1 -1449.5749591056 2.78E-01 > 2 -1449.3713697120 1.41E-02 > 3 -1449.4529970502 7.33E-03 > 4 -1449.5190522132 6.62E-03 > 5 -1449.5328377932 1.99E-03 > 6 -1449.5500233617 1.29E-03 > 7 -1449.5530641229 1.38E-03 > 8 -1449.5549313665 1.02E-03 > 9 -1449.5562125833 1.02E-03 > 10 -1449.5572115152 8.17E-04 Done RCA. Switching to DIIS > 11 -1449.5580420041 7.72E-04 > 12 -1449.5637817188 3.58E-04 > 13 -1449.5646786660 2.97E-04 > 14 -1449.5676875620 2.82E-04 > 15 -1449.5686513518 1.70E-04 > 16 -1449.5696656571 1.05E-04 > 17 -1449.5697412112 5.86E-05 > 18 -1449.5697510767 4.88E-05 > 19 -1449.5697521915 3.43E-05 > 20 -1449.5697532831 1.50E-05 > 21 -1449.5697534963 7.62E-06 Convergence criterion met > --------------------------------------- > SCF time: CPU 2.69 s wall 2.70 s > SCF energy in the final basis set =3D -1449.56975350 > Total energy in the final basis set =3D -1449.56975350 > > -------------------------------------------------------------- > > Orbital Energies (a.u.) > -------------------------------------------------------------- > > Alpha MOs > -- Occupied -- > ******** -31.8899 -27.3716 -27.3716 -27.3670 -20.7412 -20.7302 -11.5432 > -4.1189 -2.7182 -2.6901 -2.6901 -1.6251 -1.5727 -0.9597 -0.8258 > -0.8155 -0.8155 -0.6601 -0.6601 -0.5189 -0.4709 -0.4708 -0.2090 > -- Virtual -- > 0.0632 0.0633 0.0647 0.1549 0.1549 0.1691 0.2661 0.2776 > 0.3671 0.4887 0.5029 0.5031 0.6284 0.6284 0.7651 0.8759 > 0.9346 1.1229 1.1229 1.1962 1.3335 1.3336 1.3537 1.5480 > 1.5522 1.5639 1.5646 1.6110 1.6500 1.7620 1.8336 1.9496 > 1.9998 2.0535 2.0627 2.0628 2.2488 2.2527 2.2815 2.2816 > 2.3696 2.5570 2.5570 2.6253 2.6389 2.8636 2.8640 2.9186 > 3.2209 3.3958 3.6670 3.6688 3.7255 4.2459 4.8480 5.2516 > 21.1703 > -------------------------------------------------------------- > > Ground-State Mulliken Net Atomic Charges > > Atom Charge (a.u.) > ---------------------------------------- > 1 Fe -0.222654 > 2 O -0.403284 > 3 C 0.984343 > 4 O -0.358406 > ---------------------------------------- > Sum of atomic charges =3D 0.000000 > > ----------------------------------------------------------------- > Cartesian Multipole Moments > ----------------------------------------------------------------- > Charge (ESU x 10^10) > 0.0000 > Dipole Moment (Debye) > X 3.3989 Y 1.4188 Z 0.0000 > Tot 3.6832 > Quadrupole Moments (Debye-Ang) > XX 15.5988 XY 31.0045 YY -17.8980 > XZ 16.9945 YZ 7.0942 ZZ -34.9689 > Octopole Moments (Debye-Ang^2) > XXX -267.0109 XXY 160.5685 XYY -25.1527 > YYY -495.5337 XXZ 77.9939 XYZ 155.0226 > YYZ -89.4899 XZZ -187.5355 YZZ -180.6618 > ZZZ -524.5329 > Hexadecapole Moments (Debye-Ang^3) > XXXX -8056.3167 XXXY -1397.9158 XXYY -905.4319 > XYYY -3309.1514 YYYY -6949.2929 XXXZ -1335.0546 > XXYZ 802.8426 XYYZ -125.7634 YYYZ -2477.6684 > XXZZ -1819.3690 XYZZ -935.9480 YYZZ -1818.3408 > XZZZ -3662.7585 YZZZ -3064.6358 ZZZZ -5315.2547 > ----------------------------------------------------------------- > Total job time: 2.80s(wall), 2.75s(cpu) > Sat Mar 11 22:08:14 2023 > > ************************************************************* > * * > * Thank you very much for using Q-Chem. Have a nice day. * > * * > ************************************************************* > > > > Running Job 2 of 3 Fe2_CO2.inp > qchem Fe2_CO2.inp_19026.1 > /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026/ 0 > /home/phung/Downloads/Quantum/chemistry/qchem/exe/qcprog.exe_s > Fe2_CO2.inp_19026.1 > /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026/ > Welcome to Q-Chem > A Quantum Leap Into The Future Of Chemistry > > > Q-Chem 6.0, Q-Chem, Inc., Pleasanton, CA (2022) > > 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. Nanda, F. Plasser, D. R. Rehn, > M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, > A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, > K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, > H. Burton, A. Carreras, K. Carter-Fenk, Romit Chakraborty, > Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser, > V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse, > M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, > Qingguo Feng, T. Friedhoff, B. Ganoe, J. Gayvert, Qinghui Ge, > G. Gidofalvi, M. Goldey, 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, Hyunjun Ji, Zuxin Jin, Hanjie Jiang, 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, Yi-Pei Li, Jiashu Liang, M. Liebenthal, > Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, > M. Loipersberger, A. Luenser, C. Malbon, A. Manjanath, P. Manohar, > E. Mansoor, S. F. Manzer, Shan-Ping Mao, A. V. Marenich, T. Markovic= h, > S. Mason, F. Matz, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menge= r, > J.-M. Mewes, S. A. Mewes, P. Morgante, Mohammad Mostafanejad, > J. W. Mullinax, K. J. Oosterbaan, 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, N. Sergueev, S. M. Sharada, Hengyuan Shen, > W. Skomorowski, D. W. Small, C. J. Stein, Yingli Su, Yu-Chuan Su, > E. J. Sundstrom, Zhen Tao, J. Thirman, Hung-Yi Tsai, T. Tsuchimochi, > N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, J. Wenzel, > Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao, > S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, 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 Sha= o, > 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. Krylo= v > > 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 6.0.2 for Intel X86 EM64T Linux > > Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). > http://arma.sourceforge.net/ > > Q-Chem begins on Sat Mar 11 22:08:14 2023 > > Host: > 0 > > Scratch files written to > /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026// > Dec722 |scratch|qcdevops|jenkins|workspace|build_RNUM JKVT > Processing $rem in > /home/phung/Downloads/Quantum/chemistry/qchem/config/preferences: > Processing $rem in /home/phung/.qchemrc: > > Checking the input file for inconsistencies... ...done. > > -------------------------------------------------------------- > User input: > -------------------------------------------------------------- > > $molecule > read > $end > > $rem > BASIS =3D 6-31G* > CCVB_METHOD =3D 4 > CORRELATION =3D CCVB > EXCHANGE =3D HF > GVB_ORB_CONV =3D 6 > GVB_RESTART =3D 0 > METHOD =3D HF > SCF_GUESS =3D read > SYMMETRY =3D off > SYM_IGNORE =3D true > UNRESTRICTED =3D 0 > $end > > > -------------------------------------------------------------- > ---------------------------------------------------------------- > Standard Nuclear Orientation (Angstroms) > I Atom X Y Z > ---------------------------------------------------------------- > 1 Fe 6.8450000000 5.7730000000 5.0000000000 > 2 O 8.2280000000 6.3520000000 5.0000000000 > 3 C 9.2930000000 6.8220000000 5.0000000000 > 4 O 10.3230000000 7.2770000000 5.0000000000 > ---------------------------------------------------------------- > Nuclear Repulsion Energy =3D 192.62282393 hartrees > There are 24 alpha and 24 beta electrons > Requested basis set is 6-31G(d) > There are 20 shells and 81 basis functions > > Total QAlloc Memory Limit 8000 MB > Mega-Array Size 188 MB > MEM_STATIC part 192 MB > > > Distance Matrix (Angstroms) > Fe( 1) O ( 2) C ( 3) > O ( 2) 1.499310 > C ( 3) 2.663288 1.164098 > O ( 4) 3.789261 2.290120 1.126022 > > A cutoff of 1.0D-12 yielded 196 shell pairs > There are 3372 function pairs ( 3642 Cartesian) > Smallest overlap matrix eigenvalue =3D 1.75E-03 > > Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-02 > > Standard Electronic Orientation quadrupole field applied > Nucleus-field energy =3D 0.0000000118 hartrees > Guess MOs from SCF MO coefficient file > > ----------------------------------------------------------------------- > General SCF calculation program by > Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, > David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, > Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, > Bang C. Huynh > ----------------------------------------------------------------------- > Hartree-Fock > A restricted SCF calculation will be > performed using DIIS > SCF converges when DIIS error is below 1.0e-08 > --------------------------------------- > Cycle Energy DIIS error > --------------------------------------- > 1 -1449.5697535852 2.63e-06 > 2 -1449.5697535929 1.54e-06 > 3 -1449.5697535955 7.15e-07 > 4 -1449.5697535974 3.33e-07 > 5 -1449.5697535982 1.74e-07 > 6 -1449.5697535983 8.55e-08 > 7 -1449.5697535984 5.48e-08 > 8 -1449.5697535984 4.41e-08 > 9 -1449.5697535984 2.61e-08 > 10 -1449.5697535984 1.09e-08 > 11 -1449.5697535984 8.57e-09 Convergence criterion met > --------------------------------------- > SCF time: CPU 2.44s wall 3.00s > SCF energy in the final basis set =3D -1449.5697535984 > Total energy in the final basis set =3D -1449.5697535984 > > Q-Chem fatal error occurred in module gvbman/ccvb/ccvb.C, line 34: > > The number of frozen cores can't be negative > > > Please submit a crash report at q-chem.com/reporter > > > > -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/chemist= ry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_SEYPR06MB55146F33D8= 753CF1A5CC86E5C1BB9SEYPR06MB5514apcp_ > Content-Type > : > text/html; charset"iso-8859-1" > Content-Transfer-Encoding: quoted-printable > > > > > > > >
color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" > class=3D"elementToProof"> > Hi,
>
color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" > class=3D"elementToProof"> >
>
>
color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" > class=3D"elementToProof ContentPasted1"> > I had modified the charge to "2" and also used > "N_FROZEN_CORE fc" as described in >
>
>
color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" > class=3D"elementToProof ContentPasted1 ContentPasted2"> > https://dasher.wustl.edu/chem478/software/qchem-manual.pdf#page=3D188" > id=3D"LPlnk509898"> > https://dasher.wustl.edu/chem478/software/qchem-manual.pdf#page=3D188 > .
>
color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" > class=3D"elementToProof ContentPasted1 ContentPasted2"> >
>
>
color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" > class=3D"elementToProof ContentPasted1 ContentPasted2"> > However, Q-Chem still gave the same error.
>
>
color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" > class=3D"elementToProof"> >
>
> >
_EReadonly_1">
>
>
>

>
>
>
face=3D"Calibri, sans-serif" color=3D"#000000">From: > owner-chemistry+feiphung=3D=3Dhotmail.com%a%ccl.net > <owner-chemistry+feiphung=3D=3Dhotmail.com%a%ccl.net> on behalf of > Cheng Fei Phung feiphung[-]hotmail.com > <owner-chemistry%a%ccl.net>
> Sent: Saturday, March 11, 2023 10:15 PM
> To: Phung, Cheng Fei <feiphung%a%hotmail.com>
> Subject: CCL: Help with QChem incremental FCI >
 
>
>
>

> Sent to CCL by: "Cheng Fei  Phung" [feiphung : hotmail.com > ]
> Why Q-Chem gave `The number of frozen cores can't be negative` for `iFCI` > on `Fe2+` based carbon capture MOF ?
>
> I am using data-auth=3D"NotApplicable"> > https://manual.q-chem.com/6.0/sect_icmexamples.html as reference.
>
>
> **Q-Chem input circuit**
>
> $molecule
> 0 1
>   Fe    6.8450000    > 5.7730000    5.0000000
>   O    8.2280000    > 6.3520000    5.0000000
>   C    9.2930000    > 6.8220000    5.0000000
>   O   10.3230000    > 7.2770000    5.0000000
> $end
>
> $rem
>    BASIS  =3D  6-31G*
>    GUI  =3D  0
>    METHOD  =3D  hf
>    SCF_ALGORITHM  =3D  RCA_DIIS
>    SYMMETRY  =3D  off
>    SYM_IGNORE  =3D  true
> $end
>
>
> ::::::
>
> $molecule
> read
> $end
>
> $rem
>    BASIS  =3D  6-31G*
>    CCVB_METHOD  =3D  4
>    CORRELATION  =3D  CCVB
>    EXCHANGE  =3D  HF
>    GVB_ORB_CONV  =3D  6
>    GVB_RESTART  =3D  0
>    METHOD  =3D  HF
>    SCF_GUESS  =3D  read
>    SYMMETRY  =3D  off
>    SYM_IGNORE  =3D  true
>    UNRESTRICTED  =3D  0
> $end
>
>
> ::::::
>
> $molecule
> read
> $end
>
> $rem
>    AUX_BASIS  =3D  RIMP2-VDZ
>    BASIS  =3D  6-31G*
>    CORRELATION  =3D  IFCI
>    EXCHANGE  =3D  HF
>    HBCI_EPS1  =3D  1000
>    IFCI_READ  =3D  0
>    IFCI_REF_ITER  =3D  0
>    IFCI_TRIPLETS  =3D  1
>    IFCI_TUPLES  =3D  2
>    IFCI_ZETA  =3D  55
>    METHOD  =3D  HF
> $end
>
>
>
> **Q-Chem output log**
>
> Running Job 1 of 3 Fe2_CO2.inp
> qchem Fe2_CO2.inp_19026.0 > /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026/ 0
> /home/phung/Downloads/Quantum/chemistry/qchem/exe/qcprog.exe_s > Fe2_CO2.inp_19026.0 > /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026/
>             &= nbsp;     > Welcome to Q-Chem
>      A Quantum Leap Into The Future Of Chemistry
>
>
>  Q-Chem 6.0, Q-Chem, Inc., Pleasanton, CA (2022)
>
>  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. Nanda,  F. > Plasser,  D. R. Rehn, 
>  M. L. Vidal,  Zhi-Qiang You,  Ying Zhu,  B. > Alam,  B. Albrecht, 
>  A. Aldossary,  E. Alguire,  J. H. Andersen,  V. > Athavale,  D. Barton, 
>  K. Begam,  A. Behn,  N. Bellonzi,  Y. A. > Bernard,  E. J. Berquist, 
>  H. Burton,  A. Carreras,  K. Carter-Fenk,  Romit > Chakraborty, 
>  Chandrima Chakravarty,  Junhan Chen,  A. D. Chien,  > K. D. Closser, 
>  V. Cofer-Shabica,  L. Cunha,  S. Dasgupta,  Jia > Deng,  M. de Wergifosse, 
>  M. Diedenhofen,  Hainam Do,  S. Ehlert,  Po-Tung > Fang,  S. Fatehi, 
>  Qingguo Feng,  T. Friedhoff,  B. Ganoe,  J. > Gayvert,  Qinghui Ge, 
>  G. Gidofalvi,  M. Goldey,  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,  Hyunjun Ji,  Zuxin Jin,  > Hanjie Jiang,  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,  Yi-Pei Li,  Jiashu > Liang,  M. Liebenthal, 
>  Hung-Hsuan Lin,  You-Sheng Lin,  Fenglai Liu,  > Kuan-Yu Liu, 
>  M. Loipersberger,  A. Luenser,  C. Malbon,  A. > Manjanath,  P. Manohar, 
>  E. Mansoor,  S. F. Manzer,  Shan-Ping Mao,  A. V. > Marenich,  T. Markovich, 
>  S. Mason,  F. Matz,  S. A. Maurer,  P. F. > McLaughlin,  M. F. S. J. Menger, 
>  J.-M. Mewes,  S. A. Mewes,  P. Morgante,  Mohammad > Mostafanejad, 
>  J. W. Mullinax,  K. J. Oosterbaan,  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,  N. Sergueev,  S. M. Sharada,  > Hengyuan Shen, 
>  W. Skomorowski,  D. W. Small,  C. J. Stein,  Yingli > Su,  Yu-Chuan Su, 
>  E. J. Sundstrom,  Zhen Tao,  J. Thirman,  Hung-Yi > Tsai,  T. Tsuchimochi, 
>  N. M. Tubman,  C. Utku,  S. P. Veccham,  O. > Vydrov,  J. Wenzel, 
>  Jonathan Wong,  J. Witte,  A. Yamada,  Chou-Hsun > Yang,  Kun Yao, 
>  S. Yeganeh,  S. R. Yost,  A. Zech,  F. Zeller,  > 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)
>    data-auth=3D"NotApplicable">https://doi.org/10.1063/5.0055522 (open > access)
>
>  Q-Chem 6.0.2 for Intel X86 EM64T Linux
>
>  Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour).
>   > http://arma.sourceforge.net/
>
>  Q-Chem begins on Sat Mar 11 22:08:11 2023 
>
>  Host:
> 0
>
>      Scratch files written to > /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026//
>  Dec722 |scratch|qcdevops|jenkins|workspace|build_RNUM > JKVT  
>  Processing $rem in > /home/phung/Downloads/Quantum/chemistry/qchem/config/preferences:
>  Processing $rem in /home/phung/.qchemrc:
>
>  Checking the input file for inconsistencies...   > ...done.
>
> --------------------------------------------------------------
> User input:
> --------------------------------------------------------------
> $molecule
> 0 1
> Fe    6.8450000    > 5.7730000    5.0000000
> O    8.2280000    > 6.3520000    5.0000000
> C    9.2930000    > 6.8220000    5.0000000
> O   10.3230000    7.2770000    > 5.0000000
> $end
>
> $rem
> BASIS  =3D  6-31G*
> GUI  =3D  0
> METHOD  =3D  hf
> SCF_ALGORITHM  =3D  RCA_DIIS
> SYMMETRY  =3D  off
> SYM_IGNORE  =3D  true
> $end
>
>
> --------------------------------------------------------------
>  ---------------------------------------------------------------- >              > Standard Nuclear Orientation (Angstroms)
>     I     > Atom           > X            =     > Y            =     > Z
>  ---------------------------------------------------------------- >     1      > Fe      6.8450000000     > 5.7730000000     5.0000000000
>     2      > O       8.2280000000    = ; > 6.3520000000     5.0000000000
>     3      > C       9.2930000000    = ; > 6.8220000000     5.0000000000
>     4      > O      10.3230000000     > 7.2770000000     5.0000000000
>  ---------------------------------------------------------------- >  Nuclear Repulsion Energy > =3D         192.62282393 hartrees=
>  There are       24 alpha > and       24 beta electrons
>  Requested basis set is 6-31G(d)
>  There are 20 shells and 81 basis functions
>
>  Total QAlloc Memory Limit   8000 MB
>  Mega-Array Size       188 MB
>  MEM_STATIC part       192 MB
>
>
>             &= nbsp;          > Distance Matrix (Angstroms)
>              > Fe(  1)   O (  2)   C (  3)
>    O (  2)  1.499310
>    C (  3)  2.663288  1.164098
>    O (  4)  3.789261  2.290120  1.126022 >  
>  A cutoff of  1.0D-09 yielded    191 shell > pairs
>  There are      3294 function pairs > (      3552 Cartesian)
>  Smallest overlap matrix eigenvalue =3D 1.75E-03
>
>  Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-02
>
>  Standard Electronic Orientation quadrupole field applied
>  Nucleus-field energy     > =3D     0.0000000118 hartrees
>  Guess from superposition of atomic densities
>  Warning:  Energy on first SCF cycle will be non-variational >  SAD guess density has 48.003892 electrons
>  A restricted Hartree-Fock SCF calculation will be
>  performed using Relaxed Constraint Minimization + Pulay DIIS
>  SCF converges when DIIS error is below 1.0E-05
>  ---------------------------------------
>   Cycle       > Energy         DIIS Error
>  ---------------------------------------
>     1   > -1449.5749591056      2.78E-01
>     2   > -1449.3713697120      1.41E-02
>     3   > -1449.4529970502      7.33E-03
>     4   > -1449.5190522132      6.62E-03
>     5   > -1449.5328377932      1.99E-03
>     6   > -1449.5500233617      1.29E-03
>     7   > -1449.5530641229      1.38E-03
>     8   > -1449.5549313665      1.02E-03
>     9   > -1449.5562125833      1.02E-03
>    10   -1449.5572115152     = ; > 8.17E-04 Done RCA. Switching to DIIS
>    11   -1449.5580420041     = ; > 7.72E-04
>    12   -1449.5637817188     = ; > 3.58E-04
>    13   -1449.5646786660     = ; > 2.97E-04
>    14   -1449.5676875620     = ; > 2.82E-04
>    15   -1449.5686513518     = ; > 1.70E-04
>    16   -1449.5696656571     = ; > 1.05E-04
>    17   -1449.5697412112     = ; > 5.86E-05
>    18   -1449.5697510767     = ; > 4.88E-05
>    19   -1449.5697521915     = ; > 3.43E-05
>    20   -1449.5697532831     = ; > 1.50E-05
>    21   -1449.5697534963     = ; > 7.62E-06 Convergence criterion met
>  ---------------------------------------
>  SCF time:  CPU 2.69 s  wall 2.70 s
>  SCF   energy in the final basis set =3D -1449.56975350 >  Total energy in the final basis set =3D -1449.56975350
>  
>  --------------------------------------------------------------
>  
>             &= nbsp;       > Orbital Energies (a.u.)
>  --------------------------------------------------------------
>  
>  Alpha MOs
>  -- Occupied --
> ******** -31.8899 -27.3716 -27.3716 -27.3670 -20.7412 -20.7302 -11.5432 >  -4.1189  -2.7182  -2.6901  -2.6901  > -1.6251  -1.5727  -0.9597  -0.8258
>  -0.8155  -0.8155  -0.6601  -0.6601  > -0.5189  -0.4709  -0.4708  -0.2090
>  -- Virtual --
>   0.0632   0.0633   0.0647   > 0.1549   0.1549   0.1691   0.2661 &nbs= p; > 0.2776
>   0.3671   0.4887   0.5029   > 0.5031   0.6284   0.6284   0.7651 &nbs= p; > 0.8759
>   0.9346   1.1229   1.1229   > 1.1962   1.3335   1.3336   1.3537 &nbs= p; > 1.5480
>   1.5522   1.5639   1.5646   > 1.6110   1.6500   1.7620   1.8336 &nbs= p; > 1.9496
>   1.9998   2.0535   2.0627   > 2.0628   2.2488   2.2527   2.2815 &nbs= p; > 2.2816
>   2.3696   2.5570   2.5570   > 2.6253   2.6389   2.8636   2.8640 &nbs= p; > 2.9186
>   3.2209   3.3958   3.6670   > 3.6688   3.7255   4.2459   4.8480 &nbs= p; > 5.2516
>  21.1703
>  --------------------------------------------------------------
>  
>           Ground-State > Mulliken Net Atomic Charges
>
>      > Atom           &nb= sp;     > Charge (a.u.)
>   ----------------------------------------
>       1 > Fe            = ;       > -0.222654
>       2 > O            =         > -0.403284
>       3 > C            =          > 0.984343
>       4 > O            =         > -0.358406
>   ----------------------------------------
>   Sum of atomic charges =3D     0.000000
>
>  ----------------------------------------------------------------- >             &= nbsp;       > Cartesian Multipole Moments
>  ----------------------------------------------------------------- >     Charge (ESU x 10^10)
>             &= nbsp;    > 0.0000
>     Dipole Moment (Debye)
>          > X       3.3989     = ; > Y       1.4188     = ; > Z       0.0000
>        > Tot       3.6832
>     Quadrupole Moments (Debye-Ang)
>         > XX      15.5988     > XY      31.0045     > YY     -17.8980
>         > XZ      16.9945     > YZ       7.0942     > ZZ     -34.9689
>     Octopole Moments (Debye-Ang^2)
>        XXX    > -267.0109    XXY     > 160.5685    XYY     -25.1527
>        YYY    > -495.5337    XXZ      > 77.9939    XYZ     155.0226
>        YYZ     > -89.4899    XZZ    > -187.5355    YZZ    -180.6618
>        ZZZ    -524.5329
>     Hexadecapole Moments (Debye-Ang^3)
>       XXXX   -8056.3167   > XXXY   -1397.9158   XXYY    -905.4319<= br> >       XYYY   -3309.1514   > YYYY   -6949.2929   XXXZ   -1335.0546
>       XXYZ     > 802.8426   XYYZ    -125.7634   > YYYZ   -2477.6684
>       XXZZ   -1819.3690   > XYZZ    -935.9480   YYZZ   -1818.3408<= br> >       XZZZ   -3662.7585   > YZZZ   -3064.6358   ZZZZ   -5315.2547
>  ----------------------------------------------------------------- >  Total job time:  2.80s(wall), 2.75s(cpu)
>  Sat Mar 11 22:08:14 2023
>
>         > *************************************************************
>         > *            =             &nb= sp;            =             &nb= sp;         > *
>         *  Thank you very much fo= r > using Q-Chem.  Have a nice day.  *
>         > *            =             &nb= sp;            =             &nb= sp;         > *
>         > *************************************************************
>
>
>
> Running Job 2 of 3 Fe2_CO2.inp
> qchem Fe2_CO2.inp_19026.1 > /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026/ 0
> /home/phung/Downloads/Quantum/chemistry/qchem/exe/qcprog.exe_s > Fe2_CO2.inp_19026.1 > /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026/
>             &= nbsp;     > Welcome to Q-Chem
>      A Quantum Leap Into The Future Of Chemistry
>
>
>  Q-Chem 6.0, Q-Chem, Inc., Pleasanton, CA (2022)
>
>  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. Nanda,  F. > Plasser,  D. R. Rehn, 
>  M. L. Vidal,  Zhi-Qiang You,  Ying Zhu,  B. > Alam,  B. Albrecht, 
>  A. Aldossary,  E. Alguire,  J. H. Andersen,  V. > Athavale,  D. Barton, 
>  K. Begam,  A. Behn,  N. Bellonzi,  Y. A. > Bernard,  E. J. Berquist, 
>  H. Burton,  A. Carreras,  K. Carter-Fenk,  Romit > Chakraborty, 
>  Chandrima Chakravarty,  Junhan Chen,  A. D. Chien,  > K. D. Closser, 
>  V. Cofer-Shabica,  L. Cunha,  S. Dasgupta,  Jia > Deng,  M. de Wergifosse, 
>  M. Diedenhofen,  Hainam Do,  S. Ehlert,  Po-Tung > Fang,  S. Fatehi, 
>  Qingguo Feng,  T. Friedhoff,  B. Ganoe,  J. > Gayvert,  Qinghui Ge, 
>  G. Gidofalvi,  M. Goldey,  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,  Hyunjun Ji,  Zuxin Jin,  > Hanjie Jiang,  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,  Yi-Pei Li,  Jiashu > Liang,  M. Liebenthal, 
>  Hung-Hsuan Lin,  You-Sheng Lin,  Fenglai Liu,  > Kuan-Yu Liu, 
>  M. Loipersberger,  A. Luenser,  C. Malbon,  A. > Manjanath,  P. Manohar, 
>  E. Mansoor,  S. F. Manzer,  Shan-Ping Mao,  A. V. > Marenich,  T. Markovich, 
>  S. Mason,  F. Matz,  S. A. Maurer,  P. F. > McLaughlin,  M. F. S. J. Menger, 
>  J.-M. Mewes,  S. A. Mewes,  P. Morgante,  Mohammad > Mostafanejad, 
>  J. W. Mullinax,  K. J. Oosterbaan,  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,  N. Sergueev,  S. M. Sharada,  > Hengyuan Shen, 
>  W. Skomorowski,  D. W. Small,  C. J. Stein,  Yingli > Su,  Yu-Chuan Su, 
>  E. J. Sundstrom,  Zhen Tao,  J. Thirman,  Hung-Yi > Tsai,  T. Tsuchimochi, 
>  N. M. Tubman,  C. Utku,  S. P. Veccham,  O. > Vydrov,  J. Wenzel, 
>  Jonathan Wong,  J. Witte,  A. Yamada,  Chou-Hsun > Yang,  Kun Yao, 
>  S. Yeganeh,  S. R. Yost,  A. Zech,  F. Zeller,  > 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)
>    data-auth=3D"NotApplicable">https://doi.org/10.1063/5.0055522 (open > access)
>
>  Q-Chem 6.0.2 for Intel X86 EM64T Linux
>
>  Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour).
>   > http://arma.sourceforge.net/
>
>  Q-Chem begins on Sat Mar 11 22:08:14 2023 
>
>  Host:
> 0
>
>      Scratch files written to > /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026//
>  Dec722 |scratch|qcdevops|jenkins|workspace|build_RNUM > JKVT  
>  Processing $rem in > /home/phung/Downloads/Quantum/chemistry/qchem/config/preferences:
>  Processing $rem in /home/phung/.qchemrc:
>
>  Checking the input file for inconsistencies...   > ...done.
>
> --------------------------------------------------------------
> User input:
> --------------------------------------------------------------
>
> $molecule
> read
> $end
>
> $rem
> BASIS  =3D  6-31G*
> CCVB_METHOD  =3D  4
> CORRELATION  =3D  CCVB
> EXCHANGE  =3D  HF
> GVB_ORB_CONV  =3D  6
> GVB_RESTART  =3D  0
> METHOD  =3D  HF
> SCF_GUESS  =3D  read
> SYMMETRY  =3D  off
> SYM_IGNORE  =3D  true
> UNRESTRICTED  =3D  0
> $end
>
>
> --------------------------------------------------------------
>  ---------------------------------------------------------------- >              > Standard Nuclear Orientation (Angstroms)
>     I     > Atom           > X            =     > Y            =     > Z
>  ---------------------------------------------------------------- >     1      > Fe      6.8450000000     > 5.7730000000     5.0000000000
>     2      > O       8.2280000000    = ; > 6.3520000000     5.0000000000
>     3      > C       9.2930000000    = ; > 6.8220000000     5.0000000000
>     4      > O      10.3230000000     > 7.2770000000     5.0000000000
>  ---------------------------------------------------------------- >  Nuclear Repulsion Energy > =3D         192.62282393 hartrees=
>  There are       24 alpha > and       24 beta electrons
>  Requested basis set is 6-31G(d)
>  There are 20 shells and 81 basis functions
>
>  Total QAlloc Memory Limit   8000 MB
>  Mega-Array Size       188 MB
>  MEM_STATIC part       192 MB
>
>
>             &= nbsp;          > Distance Matrix (Angstroms)
>              > Fe(  1)   O (  2)   C (  3)
>    O (  2)  1.499310
>    C (  3)  2.663288  1.164098
>    O (  4)  3.789261  2.290120  1.126022 >  
>  A cutoff of  1.0D-12 yielded    196 shell > pairs
>  There are      3372 function pairs > (      3642 Cartesian)
>  Smallest overlap matrix eigenvalue =3D 1.75E-03
>
>  Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-02
>
>  Standard Electronic Orientation quadrupole field applied
>  Nucleus-field energy     > =3D     0.0000000118 hartrees
>  Guess MOs from SCF MO coefficient file
>
> >  -------------------------------------------------------------------= ----
>   General SCF calculation program by
>   Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec > White,
>   David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
>   Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
>   Bang C. Huynh
> >  -------------------------------------------------------------------= ----
>  Hartree-Fock
>  A restricted SCF calculation will be
>  performed using DIIS
>  SCF converges when DIIS error is below 1.0e-08
>  ---------------------------------------
>   Cycle       > Energy         DIIS error
>  ---------------------------------------
>     1   > -1449.5697535852      2.63e-06 
>     2   > -1449.5697535929      1.54e-06 
>     3   > -1449.5697535955      7.15e-07 
>     4   > -1449.5697535974      3.33e-07 
>     5   > -1449.5697535982      1.74e-07 
>     6   > -1449.5697535983      8.55e-08 
>     7   > -1449.5697535984      5.48e-08 
>     8   > -1449.5697535984      4.41e-08 
>     9   > -1449.5697535984      2.61e-08 
>    10   -1449.5697535984     = ; > 1.09e-08 
>    11   -1449.5697535984     = ; > 8.57e-09  Convergence criterion met
>  ---------------------------------------
>  SCF time:   CPU 2.44s  wall 3.00s
>  SCF   energy in the final basis set =3D    > -1449.5697535984
>  Total energy in the final basis set =3D    > -1449.5697535984
>
>  Q-Chem fatal error occurred in module gvbman/ccvb/ccvb.C, line > 34:
>
>  The number of frozen cores can't be negative
>
>
>  Please submit a crash report at q-chem.com/reporter
>
>
>
> -=3D This is automatically added to each message by the mailing script > =3D- > >       data-auth=3D"NotApplicable"
> >       data-auth=3D"NotApplicable"
> >       data-auth=3D"NotApplicable"
>
> Before posting, check wait time at: data-auth=3D"NotApplicable"> > http://www.ccl.net
>
> Job: > --000000000000305a8605f6a8efc9 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Cheng Fei Phung --

I'm not all that familiar with QChem, but there are a few questi= ons that come to mind.=C2=A0

1. Were you intending to do a frozen-core calculation?=C2=A0

2. Is 6-31G* a built-in basis set= in QChem, and if so, is the QChem version of the 6-31G* basis set defined = for Fe?

--David Shobe


On Sat, Mar 11, 2023, 3:49 PM Cheng Fei Phun= g feiphung^hotmail.com <owner-chemistry(~)ccl.net> wrote:
Hi,

I had modified the charge to "2" and also used "N_FROZEN_COR= E fc" as described in
https://dasher.wust= l.edu/chem478/software/qchem-manual.pdf#page=3D188 .

However, Q-Chem still gave the same error.

See also https://talk= .q-chem.com/t/help-with-incremental-fci-ifci-example/974


________________________________
> From: owner-chemistry+feiphung=3D=3Dhotmail.com%a%ccl.net = <owner-chemistry+feiphung=3D=3Dhotmail.com%a%ccl.net> on = behalf of Cheng Fei Phung feiphung[-]hotmail.com <owner-chemistr= y%a%ccl.net>
Sent: Saturday, March 11, 2023 10:15 PM
To: Phung, Cheng Fei=C2=A0 <feiphung%a%hotmail.com>
Subject: CCL: Help with QChem incremental FCI


Sent to CCL by: "Cheng Fei=C2=A0 Phung" [feiphung : hotmail.c= om]
Why Q-Chem gave `The number of frozen cores can't be negative` for `iFC= I` on `Fe2+` based carbon capture MOF ?

I am using https://manual.q-chem.com/6= .0/sect_icmexamples.html as reference.


**Q-Chem input circuit**

$molecule
0 1
=C2=A0 Fe=C2=A0 =C2=A0 6.8450000=C2=A0 =C2=A0 5.7730000=C2=A0 =C2=A0 5.0000= 000
=C2=A0 O=C2=A0 =C2=A0 8.2280000=C2=A0 =C2=A0 6.3520000=C2=A0 =C2=A0 5.00000= 00
=C2=A0 C=C2=A0 =C2=A0 9.2930000=C2=A0 =C2=A0 6.8220000=C2=A0 =C2=A0 5.00000= 00
=C2=A0 O=C2=A0 =C2=A010.3230000=C2=A0 =C2=A0 7.2770000=C2=A0 =C2=A0 5.00000= 00
$end

$rem
=C2=A0 =C2=A0BASIS=C2=A0 =3D=C2=A0 6-31G*
=C2=A0 =C2=A0GUI=C2=A0 =3D=C2=A0 0
=C2=A0 =C2=A0METHOD=C2=A0 =3D=C2=A0 hf
=C2=A0 =C2=A0SCF_ALGORITHM=C2=A0 =3D=C2=A0 RCA_DIIS
=C2=A0 =C2=A0SYMMETRY=C2=A0 =3D=C2=A0 off
=C2=A0 =C2=A0SYM_IGNORE=C2=A0 =3D=C2=A0 true
$end


::::::

$molecule
read
$end

$rem
=C2=A0 =C2=A0BASIS=C2=A0 =3D=C2=A0 6-31G*
=C2=A0 =C2=A0CCVB_METHOD=C2=A0 =3D=C2=A0 4
=C2=A0 =C2=A0CORRELATION=C2=A0 =3D=C2=A0 CCVB
=C2=A0 =C2=A0EXCHANGE=C2=A0 =3D=C2=A0 HF
=C2=A0 =C2=A0GVB_ORB_CONV=C2=A0 =3D=C2=A0 6
=C2=A0 =C2=A0GVB_RESTART=C2=A0 =3D=C2=A0 0
=C2=A0 =C2=A0METHOD=C2=A0 =3D=C2=A0 HF
=C2=A0 =C2=A0SCF_GUESS=C2=A0 =3D=C2=A0 read
=C2=A0 =C2=A0SYMMETRY=C2=A0 =3D=C2=A0 off
=C2=A0 =C2=A0SYM_IGNORE=C2=A0 =3D=C2=A0 true
=C2=A0 =C2=A0UNRESTRICTED=C2=A0 =3D=C2=A0 0
$end


::::::

$molecule
read
$end

$rem
=C2=A0 =C2=A0AUX_BASIS=C2=A0 =3D=C2=A0 RIMP2-VDZ
=C2=A0 =C2=A0BASIS=C2=A0 =3D=C2=A0 6-31G*
=C2=A0 =C2=A0CORRELATION=C2=A0 =3D=C2=A0 IFCI
=C2=A0 =C2=A0EXCHANGE=C2=A0 =3D=C2=A0 HF
=C2=A0 =C2=A0HBCI_EPS1=C2=A0 =3D=C2=A0 1000
=C2=A0 =C2=A0IFCI_READ=C2=A0 =3D=C2=A0 0
=C2=A0 =C2=A0IFCI_REF_ITER=C2=A0 =3D=C2=A0 0
=C2=A0 =C2=A0IFCI_TRIPLETS=C2=A0 =3D=C2=A0 1
=C2=A0 =C2=A0IFCI_TUPLES=C2=A0 =3D=C2=A0 2
=C2=A0 =C2=A0IFCI_ZETA=C2=A0 =3D=C2=A0 55
=C2=A0 =C2=A0METHOD=C2=A0 =3D=C2=A0 HF
$end



**Q-Chem output log**

Running Job 1 of 3 Fe2_CO2.inp
qchem Fe2_CO2.inp_19026.0 /home/phung/Downloads/Quantum/chemistry/qchem_scr= atch/qchem19026/ 0
/home/phung/Downloads/Quantum/chemistry/qchem/exe/qcprog.exe_s Fe2_CO2.inp_= 19026.0 /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026/ =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Welcome to Q= -Chem
=C2=A0 =C2=A0 =C2=A0A Quantum Leap Into The Future Of Chemistry


=C2=A0Q-Chem 6.0, Q-Chem, Inc., Pleasanton, CA (2022)

=C2=A0E. Epifanovsky,=C2=A0 A. T. B. Gilbert,=C2=A0 Xintian Feng,=C2=A0 Joo= nho Lee,=C2=A0 Yuezhi Mao,
=C2=A0N. Mardirossian,=C2=A0 P. Pokhilko,=C2=A0 A. White,=C2=A0 M. Wormit,= =C2=A0 M. P. Coons,
=C2=A0A. L. Dempwolff,=C2=A0 Zhengting Gan,=C2=A0 D. Hait,=C2=A0 P. R. Horn= ,=C2=A0 L. D. Jacobson,
=C2=A0I. Kaliman,=C2=A0 J. Kussmann,=C2=A0 A. W. Lange,=C2=A0 Ka Un Lao,=C2= =A0 D. S. Levine,=C2=A0 Jie Liu,
=C2=A0S. C. McKenzie,=C2=A0 A. F. Morrison,=C2=A0 K. Nanda,=C2=A0 F. Plasse= r,=C2=A0 D. R. Rehn,
=C2=A0M. L. Vidal,=C2=A0 Zhi-Qiang You,=C2=A0 Ying Zhu,=C2=A0 B. Alam,=C2= =A0 B. Albrecht,
=C2=A0A. Aldossary,=C2=A0 E. Alguire,=C2=A0 J. H. Andersen,=C2=A0 V. Athava= le,=C2=A0 D. Barton,
=C2=A0K. Begam,=C2=A0 A. Behn,=C2=A0 N. Bellonzi,=C2=A0 Y. A. Bernard,=C2= =A0 E. J. Berquist,
=C2=A0H. Burton,=C2=A0 A. Carreras,=C2=A0 K. Carter-Fenk,=C2=A0 Romit Chakr= aborty,
=C2=A0Chandrima Chakravarty,=C2=A0 Junhan Chen,=C2=A0 A. D. Chien,=C2=A0 K.= D. Closser,
=C2=A0V. Cofer-Shabica,=C2=A0 L. Cunha,=C2=A0 S. Dasgupta,=C2=A0 Jia Deng,= =C2=A0 M. de Wergifosse,
=C2=A0M. Diedenhofen,=C2=A0 Hainam Do,=C2=A0 S. Ehlert,=C2=A0 Po-Tung Fang,= =C2=A0 S. Fatehi,
=C2=A0Qingguo Feng,=C2=A0 T. Friedhoff,=C2=A0 B. Ganoe,=C2=A0 J. Gayvert,= =C2=A0 Qinghui Ge,
=C2=A0G. Gidofalvi,=C2=A0 M. Goldey,=C2=A0 J. Gomes,=C2=A0 C. Gonzalez-Espi= noza,=C2=A0 S. Gulania,
=C2=A0A. Gunina,=C2=A0 J. A. Gyamfi,=C2=A0 M. W. D. Hanson-Heine,=C2=A0 P. = H. P. Harbach,
=C2=A0A. W. Hauser,=C2=A0 M. F. Herbst,=C2=A0 M. Hernandez Vera,=C2=A0 M. H= odecker,
=C2=A0Z. C. Holden,=C2=A0 S. Houck,=C2=A0 Xunkun Huang,=C2=A0 Kerwin Hui,= =C2=A0 B. C. Huynh,
=C2=A0K. Ikeda,=C2=A0 M. Ivanov,=C2=A0 Hyunjun Ji,=C2=A0 Zuxin Jin,=C2=A0 H= anjie Jiang,=C2=A0 B. Kaduk,
=C2=A0S. Kaehler,=C2=A0 R. Kang,=C2=A0 K. Khistyaev,=C2=A0 Jaehoon Kim,=C2= =A0 Yongbin Kim,
=C2=A0P. Klunzinger,=C2=A0 Z. Koczor-Benda,=C2=A0 Joong Hoon Koh,=C2=A0 D. = Kosenkov,
=C2=A0Saikiran Kotaru,=C2=A0 L. Koulias,=C2=A0 T. Kowalczyk,=C2=A0 C. M. Kr= auter,=C2=A0 K. Kue,
=C2=A0A. Kunitsa,=C2=A0 T. Kus,=C2=A0 A. Landau,=C2=A0 K. V. Lawler,=C2=A0 = D. Lefrancois,=C2=A0 S. Lehtola,
=C2=A0Rain Li,=C2=A0 Shaozhi Li,=C2=A0 Yi-Pei Li,=C2=A0 Jiashu Liang,=C2=A0= M. Liebenthal,
=C2=A0Hung-Hsuan Lin,=C2=A0 You-Sheng Lin,=C2=A0 Fenglai Liu,=C2=A0 Kuan-Yu= Liu,
=C2=A0M. Loipersberger,=C2=A0 A. Luenser,=C2=A0 C. Malbon,=C2=A0 A. Manjana= th,=C2=A0 P. Manohar,
=C2=A0E. Mansoor,=C2=A0 S. F. Manzer,=C2=A0 Shan-Ping Mao,=C2=A0 A. V. Mare= nich,=C2=A0 T. Markovich,
=C2=A0S. Mason,=C2=A0 F. Matz,=C2=A0 S. A. Maurer,=C2=A0 P. F. McLaughlin,= =C2=A0 M. F. S. J. Menger,
=C2=A0J.-M. Mewes,=C2=A0 S. A. Mewes,=C2=A0 P. Morgante,=C2=A0 Mohammad Mos= tafanejad,
=C2=A0J. W. Mullinax,=C2=A0 K. J. Oosterbaan,=C2=A0 G. Paran,=C2=A0 V. Parr= avicini,
=C2=A0Alexander C. Paul,=C2=A0 Suranjan K. Paul,=C2=A0 F. Pavosevic,=C2=A0 = Zheng Pei,=C2=A0 S. Prager,
=C2=A0E. I. Proynov,=C2=A0 E. Ramos,=C2=A0 B. Rana,=C2=A0 A. E. Rask,=C2=A0= A. Rettig,=C2=A0 R. M. Richard,
=C2=A0F. Rob,=C2=A0 E. Rossomme,=C2=A0 T. Scheele,=C2=A0 M. Scheurer,=C2=A0= M. Schneider,
=C2=A0P. E. Schneider,=C2=A0 N. Sergueev,=C2=A0 S. M. Sharada,=C2=A0 Hengyu= an Shen,
=C2=A0W. Skomorowski,=C2=A0 D. W. Small,=C2=A0 C. J. Stein,=C2=A0 Yingli Su= ,=C2=A0 Yu-Chuan Su,
=C2=A0E. J. Sundstrom,=C2=A0 Zhen Tao,=C2=A0 J. Thirman,=C2=A0 Hung-Yi Tsai= ,=C2=A0 T. Tsuchimochi,
=C2=A0N. M. Tubman,=C2=A0 C. Utku,=C2=A0 S. P. Veccham,=C2=A0 O. Vydrov,=C2= =A0 J. Wenzel,
=C2=A0Jonathan Wong,=C2=A0 J. Witte,=C2=A0 A. Yamada,=C2=A0 Chou-Hsun Yang,= =C2=A0 Kun Yao,
=C2=A0S. Yeganeh,=C2=A0 S. R. Yost,=C2=A0 A. Zech,=C2=A0 F. Zeller,=C2=A0 I= gor Ying Zhang,
=C2=A0Xing Zhang,=C2=A0 Yu Zhang,=C2=A0 D. Zuev,=C2=A0 A. Aspuru-Guzik,=C2= =A0 A. T. Bell,
=C2=A0N. A. Besley,=C2=A0 K. B. Bravaya,=C2=A0 B. R. Brooks,=C2=A0 D. Casan= ova,=C2=A0 Jeng-Da Chai,
=C2=A0Hsing-Ta Chen,=C2=A0 S. Coriani,=C2=A0 C. J. Cramer,=C2=A0 A. E. DePr= ince, III,
=C2=A0R. A. DiStasio Jr.,=C2=A0 A. Dreuw,=C2=A0 B. D. Dunietz,=C2=A0 T. R. = Furlani,
=C2=A0W. A. Goddard III,=C2=A0 S. Grimme,=C2=A0 S. Hammes-Schiffer,=C2=A0 T= . Head-Gordon,
=C2=A0W. J. Hehre,=C2=A0 Chao-Ping Hsu,=C2=A0 T.-C. Jagau,=C2=A0 Yousung Ju= ng,=C2=A0 A. Klamt,
=C2=A0Jing Kong,=C2=A0 D. S. Lambrecht,=C2=A0 Xiangyuan Li,=C2=A0 WanZhen L= iang,=C2=A0 N. J. Mayhall,
=C2=A0C. W. McCurdy,=C2=A0 J. B. Neaton,=C2=A0 T. Neudecker,=C2=A0 C. Ochse= nfeld,
=C2=A0J. A. Parkhill,=C2=A0 R. Peverati,=C2=A0 V. A. Rassolov,=C2=A0 Haishe= ng Ren,=C2=A0 Yihan Shao,
=C2=A0L. V. Slipchenko,=C2=A0 R. P. Steele,=C2=A0 J. E. Subotnik,=C2=A0 A. = J. W. Thom,
=C2=A0A. Tkatchenko,=C2=A0 D. G. Truhlar,=C2=A0 T. Van Voorhis,=C2=A0 Fan W= ang,
=C2=A0T. A. Wesolowski,=C2=A0 K. B. Whaley,=C2=A0 H. L. Woodcock III,=C2=A0= P. M. Zimmerman,
=C2=A0S. Faraji,=C2=A0 P. M. W. Gill,=C2=A0 M. Head-Gordon,=C2=A0 J. M. Her= bert,=C2=A0 A. I. Krylov

=C2=A0Contributors to earlier versions of Q-Chem not listed above:
=C2=A0R. D. Adamson,=C2=A0 B. Austin,=C2=A0 R. Baer,=C2=A0 J. Baker,=C2=A0 = G. J. O. Beran,
=C2=A0K. Brandhorst,=C2=A0 S. T. Brown,=C2=A0 E. F. C. Byrd,=C2=A0 Arup K. = Chakraborty,
=C2=A0G. K. L. Chan,=C2=A0 Chun-Min Chang,=C2=A0 Yunqing Chen,=C2=A0 C.-L. = Cheng,
=C2=A0Siu Hung Chien,=C2=A0 D. M. Chipman,=C2=A0 D. L. Crittenden,=C2=A0 H.= Dachsel,
=C2=A0R. J. Doerksen,=C2=A0 A. D. Dutoi,=C2=A0 R. G. Edgar,=C2=A0 J. Fosso-= Tande,
=C2=A0L. Fusti-Molnar,=C2=A0 D. Ghosh,=C2=A0 A. Ghysels,=C2=A0 A. Golubeva-= Zadorozhnaya,
=C2=A0J. Gonthier,=C2=A0 M. S. Gordon,=C2=A0 S. R. Gwaltney,=C2=A0 G. Hawki= ns,=C2=A0 J. E. Herr,
=C2=A0A. Heyden,=C2=A0 S. Hirata,=C2=A0 E. G. Hohenstein,=C2=A0 G. Kedziora= ,=C2=A0 F. J. Keil,
=C2=A0C. Kelley,=C2=A0 Jihan Kim,=C2=A0 R. A. King,=C2=A0 R. Z. Khaliullin,= =C2=A0 P. P. Korambath,
=C2=A0W. Kurlancheek,=C2=A0 A. Laurent,=C2=A0 A. M. Lee,=C2=A0 M. S. Lee,= =C2=A0 S. V. Levchenko,
=C2=A0Ching Yeh Lin,=C2=A0 D. Liotard,=C2=A0 E. Livshits,=C2=A0 R. C. Locha= n,=C2=A0 I. Lotan,
=C2=A0L. A. Martinez-Martinez,=C2=A0 P. E. Maslen,=C2=A0 N. Nair,=C2=A0 D. = P. O'Neill,
=C2=A0D. Neuhauser,=C2=A0 E. Neuscamman,=C2=A0 C. M. Oana,=C2=A0 R. Olivare= s-Amaya,=C2=A0 R. Olson,
=C2=A0T. M. Perrine,=C2=A0 B. Peters,=C2=A0 P. A. Pieniazek,=C2=A0 A. Proci= uk,=C2=A0 Y. M. Rhee,
=C2=A0J. Ritchie,=C2=A0 M. A. Rohrdanz,=C2=A0 E. Rosta,=C2=A0 N. J. Russ,= =C2=A0 H. F. Schaefer III,
=C2=A0M. W. Schmidt,=C2=A0 N. E. Schultz,=C2=A0 S. Sharma,=C2=A0 N. Shenvi,= =C2=A0 C. D. Sherrill,
=C2=A0A. C. Simmonett,=C2=A0 A. Sodt,=C2=A0 T. Stein,=C2=A0 D. Stuck,=C2=A0= K. S. Thanthiriwatte,
=C2=A0V. Vanovschi,=C2=A0 L. Vogt,=C2=A0 Tao Wang,=C2=A0 A. Warshel,=C2=A0 = M. A. Watson,
=C2=A0C. F. Williams,=C2=A0 Q. Wu,=C2=A0 X. Xu,=C2=A0 Jun Yang,=C2=A0 W. Zh= ang,=C2=A0 Yan Zhao

=C2=A0 =C2=A0Please cite Q-Chem as follows:
=C2=A0 "Software for the frontiers of quantum chemistry:
=C2=A0 =C2=A0An overview of developments in the Q-Chem 5 package"
=C2=A0 =C2=A0J. Chem. Phys. 155, 084801 (2021)
=C2=A0 =C2=A0https://doi.org/10.1063/5.0055522 (open= access)

=C2=A0Q-Chem 6.0.2 for Intel X86 EM64T Linux

=C2=A0Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour).
=C2=A0http://arma.sourceforge.net/

=C2=A0Q-Chem begins on Sat Mar 11 22:08:11 2023

=C2=A0Host:
0

=C2=A0 =C2=A0 =C2=A0Scratch files written to /home/phung/Downloads/Quantum/= chemistry/qchem_scratch/qchem19026//
=C2=A0Dec722 |scratch|qcdevops|jenkins|workspace|build_RNUM JKVT
=C2=A0Processing $rem in /home/phung/Downloads/Quantum/chemistry/qchem/conf= ig/preferences:
=C2=A0Processing $rem in /home/phung/.qchemrc:

=C2=A0Checking the input file for inconsistencies...=C2=A0 =C2=A0...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$molecule
0 1
Fe=C2=A0 =C2=A0 6.8450000=C2=A0 =C2=A0 5.7730000=C2=A0 =C2=A0 5.0000000
O=C2=A0 =C2=A0 8.2280000=C2=A0 =C2=A0 6.3520000=C2=A0 =C2=A0 5.0000000
C=C2=A0 =C2=A0 9.2930000=C2=A0 =C2=A0 6.8220000=C2=A0 =C2=A0 5.0000000
O=C2=A0 =C2=A010.3230000=C2=A0 =C2=A0 7.2770000=C2=A0 =C2=A0 5.0000000
$end

$rem
BASIS=C2=A0 =3D=C2=A0 6-31G*
GUI=C2=A0 =3D=C2=A0 0
METHOD=C2=A0 =3D=C2=A0 hf
SCF_ALGORITHM=C2=A0 =3D=C2=A0 RCA_DIIS
SYMMETRY=C2=A0 =3D=C2=A0 off
SYM_IGNORE=C2=A0 =3D=C2=A0 true
$end


--------------------------------------------------------------
=C2=A0----------------------------------------------------------------
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Standard Nuclear Orientatio= n (Angstroms)
=C2=A0 =C2=A0 I=C2=A0 =C2=A0 =C2=A0Atom=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0X=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Y=C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Z
=C2=A0----------------------------------------------------------------
=C2=A0 =C2=A0 1=C2=A0 =C2=A0 =C2=A0 Fe=C2=A0 =C2=A0 =C2=A0 6.8450000000=C2= =A0 =C2=A0 =C2=A05.7730000000=C2=A0 =C2=A0 =C2=A05.0000000000
=C2=A0 =C2=A0 2=C2=A0 =C2=A0 =C2=A0 O=C2=A0 =C2=A0 =C2=A0 =C2=A08.228000000= 0=C2=A0 =C2=A0 =C2=A06.3520000000=C2=A0 =C2=A0 =C2=A05.0000000000
=C2=A0 =C2=A0 3=C2=A0 =C2=A0 =C2=A0 C=C2=A0 =C2=A0 =C2=A0 =C2=A09.293000000= 0=C2=A0 =C2=A0 =C2=A06.8220000000=C2=A0 =C2=A0 =C2=A05.0000000000
=C2=A0 =C2=A0 4=C2=A0 =C2=A0 =C2=A0 O=C2=A0 =C2=A0 =C2=A0 10.3230000000=C2= =A0 =C2=A0 =C2=A07.2770000000=C2=A0 =C2=A0 =C2=A05.0000000000
=C2=A0----------------------------------------------------------------
=C2=A0Nuclear Repulsion Energy =3D=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0192.622= 82393 hartrees
=C2=A0There are=C2=A0 =C2=A0 =C2=A0 =C2=A024 alpha and=C2=A0 =C2=A0 =C2=A0 = =C2=A024 beta electrons
=C2=A0Requested basis set is 6-31G(d)
=C2=A0There are 20 shells and 81 basis functions

=C2=A0Total QAlloc Memory Limit=C2=A0 =C2=A08000 MB
=C2=A0Mega-Array Size=C2=A0 =C2=A0 =C2=A0 =C2=A0188 MB
=C2=A0MEM_STATIC part=C2=A0 =C2=A0 =C2=A0 =C2=A0192 MB


=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0Distance Matrix (Angstroms)
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Fe(=C2=A0 1)=C2=A0 =C2=A0O = (=C2=A0 2)=C2=A0 =C2=A0C (=C2=A0 3)
=C2=A0 =C2=A0O (=C2=A0 2)=C2=A0 1.499310
=C2=A0 =C2=A0C (=C2=A0 3)=C2=A0 2.663288=C2=A0 1.164098
=C2=A0 =C2=A0O (=C2=A0 4)=C2=A0 3.789261=C2=A0 2.290120=C2=A0 1.126022

=C2=A0A cutoff of=C2=A0 1.0D-09 yielded=C2=A0 =C2=A0 191 shell pairs
=C2=A0There are=C2=A0 =C2=A0 =C2=A0 3294 function pairs (=C2=A0 =C2=A0 =C2= =A0 3552 Cartesian)
=C2=A0Smallest overlap matrix eigenvalue =3D 1.75E-03

=C2=A0Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-02

=C2=A0Standard Electronic Orientation quadrupole field applied
=C2=A0Nucleus-field energy=C2=A0 =C2=A0 =C2=A0=3D=C2=A0 =C2=A0 =C2=A00.0000= 000118 hartrees
=C2=A0Guess from superposition of atomic densities
=C2=A0Warning:=C2=A0 Energy on first SCF cycle will be non-variational
=C2=A0SAD guess density has 48.003892 electrons
=C2=A0A restricted Hartree-Fock SCF calculation will be
=C2=A0performed using Relaxed Constraint Minimization + Pulay DIIS
=C2=A0SCF converges when DIIS error is below 1.0E-05
=C2=A0---------------------------------------
=C2=A0 Cycle=C2=A0 =C2=A0 =C2=A0 =C2=A0Energy=C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0DIIS Error
=C2=A0---------------------------------------
=C2=A0 =C2=A0 1=C2=A0 =C2=A0-1449.5749591056=C2=A0 =C2=A0 =C2=A0 2.78E-01 =C2=A0 =C2=A0 2=C2=A0 =C2=A0-1449.3713697120=C2=A0 =C2=A0 =C2=A0 1.41E-02 =C2=A0 =C2=A0 3=C2=A0 =C2=A0-1449.4529970502=C2=A0 =C2=A0 =C2=A0 7.33E-03 =C2=A0 =C2=A0 4=C2=A0 =C2=A0-1449.5190522132=C2=A0 =C2=A0 =C2=A0 6.62E-03 =C2=A0 =C2=A0 5=C2=A0 =C2=A0-1449.5328377932=C2=A0 =C2=A0 =C2=A0 1.99E-03 =C2=A0 =C2=A0 6=C2=A0 =C2=A0-1449.5500233617=C2=A0 =C2=A0 =C2=A0 1.29E-03 =C2=A0 =C2=A0 7=C2=A0 =C2=A0-1449.5530641229=C2=A0 =C2=A0 =C2=A0 1.38E-03 =C2=A0 =C2=A0 8=C2=A0 =C2=A0-1449.5549313665=C2=A0 =C2=A0 =C2=A0 1.02E-03 =C2=A0 =C2=A0 9=C2=A0 =C2=A0-1449.5562125833=C2=A0 =C2=A0 =C2=A0 1.02E-03 =C2=A0 =C2=A010=C2=A0 =C2=A0-1449.5572115152=C2=A0 =C2=A0 =C2=A0 8.17E-04 D= one RCA. Switching to DIIS
=C2=A0 =C2=A011=C2=A0 =C2=A0-1449.5580420041=C2=A0 =C2=A0 =C2=A0 7.72E-04 =C2=A0 =C2=A012=C2=A0 =C2=A0-1449.5637817188=C2=A0 =C2=A0 =C2=A0 3.58E-04 =C2=A0 =C2=A013=C2=A0 =C2=A0-1449.5646786660=C2=A0 =C2=A0 =C2=A0 2.97E-04 =C2=A0 =C2=A014=C2=A0 =C2=A0-1449.5676875620=C2=A0 =C2=A0 =C2=A0 2.82E-04 =C2=A0 =C2=A015=C2=A0 =C2=A0-1449.5686513518=C2=A0 =C2=A0 =C2=A0 1.70E-04 =C2=A0 =C2=A016=C2=A0 =C2=A0-1449.5696656571=C2=A0 =C2=A0 =C2=A0 1.05E-04 =C2=A0 =C2=A017=C2=A0 =C2=A0-1449.5697412112=C2=A0 =C2=A0 =C2=A0 5.86E-05 =C2=A0 =C2=A018=C2=A0 =C2=A0-1449.5697510767=C2=A0 =C2=A0 =C2=A0 4.88E-05 =C2=A0 =C2=A019=C2=A0 =C2=A0-1449.5697521915=C2=A0 =C2=A0 =C2=A0 3.43E-05 =C2=A0 =C2=A020=C2=A0 =C2=A0-1449.5697532831=C2=A0 =C2=A0 =C2=A0 1.50E-05 =C2=A0 =C2=A021=C2=A0 =C2=A0-1449.5697534963=C2=A0 =C2=A0 =C2=A0 7.62E-06 C= onvergence criterion met
=C2=A0---------------------------------------
=C2=A0SCF time:=C2=A0 CPU 2.69 s=C2=A0 wall 2.70 s
=C2=A0SCF=C2=A0 =C2=A0energy in the final basis set =3D -1449.56975350
=C2=A0Total energy in the final basis set =3D -1449.56975350

=C2=A0--------------------------------------------------------------

=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Orbit= al Energies (a.u.)
=C2=A0--------------------------------------------------------------

=C2=A0Alpha MOs
=C2=A0-- Occupied --
******** -31.8899 -27.3716 -27.3716 -27.3670 -20.7412 -20.7302 -11.5432
=C2=A0-4.1189=C2=A0 -2.7182=C2=A0 -2.6901=C2=A0 -2.6901=C2=A0 -1.6251=C2=A0= -1.5727=C2=A0 -0.9597=C2=A0 -0.8258
=C2=A0-0.8155=C2=A0 -0.8155=C2=A0 -0.6601=C2=A0 -0.6601=C2=A0 -0.5189=C2=A0= -0.4709=C2=A0 -0.4708=C2=A0 -0.2090
=C2=A0-- Virtual --
=C2=A0 0.0632=C2=A0 =C2=A00.0633=C2=A0 =C2=A00.0647=C2=A0 =C2=A00.1549=C2= =A0 =C2=A00.1549=C2=A0 =C2=A00.1691=C2=A0 =C2=A00.2661=C2=A0 =C2=A00.2776 =C2=A0 0.3671=C2=A0 =C2=A00.4887=C2=A0 =C2=A00.5029=C2=A0 =C2=A00.5031=C2= =A0 =C2=A00.6284=C2=A0 =C2=A00.6284=C2=A0 =C2=A00.7651=C2=A0 =C2=A00.8759 =C2=A0 0.9346=C2=A0 =C2=A01.1229=C2=A0 =C2=A01.1229=C2=A0 =C2=A01.1962=C2= =A0 =C2=A01.3335=C2=A0 =C2=A01.3336=C2=A0 =C2=A01.3537=C2=A0 =C2=A01.5480 =C2=A0 1.5522=C2=A0 =C2=A01.5639=C2=A0 =C2=A01.5646=C2=A0 =C2=A01.6110=C2= =A0 =C2=A01.6500=C2=A0 =C2=A01.7620=C2=A0 =C2=A01.8336=C2=A0 =C2=A01.9496 =C2=A0 1.9998=C2=A0 =C2=A02.0535=C2=A0 =C2=A02.0627=C2=A0 =C2=A02.0628=C2= =A0 =C2=A02.2488=C2=A0 =C2=A02.2527=C2=A0 =C2=A02.2815=C2=A0 =C2=A02.2816 =C2=A0 2.3696=C2=A0 =C2=A02.5570=C2=A0 =C2=A02.5570=C2=A0 =C2=A02.6253=C2= =A0 =C2=A02.6389=C2=A0 =C2=A02.8636=C2=A0 =C2=A02.8640=C2=A0 =C2=A02.9186 =C2=A0 3.2209=C2=A0 =C2=A03.3958=C2=A0 =C2=A03.6670=C2=A0 =C2=A03.6688=C2= =A0 =C2=A03.7255=C2=A0 =C2=A04.2459=C2=A0 =C2=A04.8480=C2=A0 =C2=A05.2516 =C2=A021.1703
=C2=A0--------------------------------------------------------------

=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Ground-State Mulliken Net Atomic Charges=

=C2=A0 =C2=A0 =C2=A0Atom=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0Charge (a.u.)
=C2=A0 ----------------------------------------
=C2=A0 =C2=A0 =C2=A0 1 Fe=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0-0.222654
=C2=A0 =C2=A0 =C2=A0 2 O=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 -0.403284
=C2=A0 =C2=A0 =C2=A0 3 C=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A00.984343
=C2=A0 =C2=A0 =C2=A0 4 O=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 -0.358406
=C2=A0 ----------------------------------------
=C2=A0 Sum of atomic charges =3D=C2=A0 =C2=A0 =C2=A00.000000

=C2=A0-----------------------------------------------------------------
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Carte= sian Multipole Moments
=C2=A0-----------------------------------------------------------------
=C2=A0 =C2=A0 Charge (ESU x 10^10)
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.0000
=C2=A0 =C2=A0 Dipole Moment (Debye)
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0X=C2=A0 =C2=A0 =C2=A0 =C2=A03.3989=C2=A0 = =C2=A0 =C2=A0 Y=C2=A0 =C2=A0 =C2=A0 =C2=A01.4188=C2=A0 =C2=A0 =C2=A0 Z=C2= =A0 =C2=A0 =C2=A0 =C2=A00.0000
=C2=A0 =C2=A0 =C2=A0 =C2=A0Tot=C2=A0 =C2=A0 =C2=A0 =C2=A03.6832
=C2=A0 =C2=A0 Quadrupole Moments (Debye-Ang)
=C2=A0 =C2=A0 =C2=A0 =C2=A0 XX=C2=A0 =C2=A0 =C2=A0 15.5988=C2=A0 =C2=A0 =C2= =A0XY=C2=A0 =C2=A0 =C2=A0 31.0045=C2=A0 =C2=A0 =C2=A0YY=C2=A0 =C2=A0 =C2=A0= -17.8980
=C2=A0 =C2=A0 =C2=A0 =C2=A0 XZ=C2=A0 =C2=A0 =C2=A0 16.9945=C2=A0 =C2=A0 =C2= =A0YZ=C2=A0 =C2=A0 =C2=A0 =C2=A07.0942=C2=A0 =C2=A0 =C2=A0ZZ=C2=A0 =C2=A0 = =C2=A0-34.9689
=C2=A0 =C2=A0 Octopole Moments (Debye-Ang^2)
=C2=A0 =C2=A0 =C2=A0 =C2=A0XXX=C2=A0 =C2=A0 -267.0109=C2=A0 =C2=A0 XXY=C2= =A0 =C2=A0 =C2=A0160.5685=C2=A0 =C2=A0 XYY=C2=A0 =C2=A0 =C2=A0-25.1527
=C2=A0 =C2=A0 =C2=A0 =C2=A0YYY=C2=A0 =C2=A0 -495.5337=C2=A0 =C2=A0 XXZ=C2= =A0 =C2=A0 =C2=A0 77.9939=C2=A0 =C2=A0 XYZ=C2=A0 =C2=A0 =C2=A0155.0226
=C2=A0 =C2=A0 =C2=A0 =C2=A0YYZ=C2=A0 =C2=A0 =C2=A0-89.4899=C2=A0 =C2=A0 XZZ= =C2=A0 =C2=A0 -187.5355=C2=A0 =C2=A0 YZZ=C2=A0 =C2=A0 -180.6618
=C2=A0 =C2=A0 =C2=A0 =C2=A0ZZZ=C2=A0 =C2=A0 -524.5329
=C2=A0 =C2=A0 Hexadecapole Moments (Debye-Ang^3)
=C2=A0 =C2=A0 =C2=A0 XXXX=C2=A0 =C2=A0-8056.3167=C2=A0 =C2=A0XXXY=C2=A0 =C2= =A0-1397.9158=C2=A0 =C2=A0XXYY=C2=A0 =C2=A0 -905.4319
=C2=A0 =C2=A0 =C2=A0 XYYY=C2=A0 =C2=A0-3309.1514=C2=A0 =C2=A0YYYY=C2=A0 =C2= =A0-6949.2929=C2=A0 =C2=A0XXXZ=C2=A0 =C2=A0-1335.0546
=C2=A0 =C2=A0 =C2=A0 XXYZ=C2=A0 =C2=A0 =C2=A0802.8426=C2=A0 =C2=A0XYYZ=C2= =A0 =C2=A0 -125.7634=C2=A0 =C2=A0YYYZ=C2=A0 =C2=A0-2477.6684
=C2=A0 =C2=A0 =C2=A0 XXZZ=C2=A0 =C2=A0-1819.3690=C2=A0 =C2=A0XYZZ=C2=A0 =C2= =A0 -935.9480=C2=A0 =C2=A0YYZZ=C2=A0 =C2=A0-1818.3408
=C2=A0 =C2=A0 =C2=A0 XZZZ=C2=A0 =C2=A0-3662.7585=C2=A0 =C2=A0YZZZ=C2=A0 =C2= =A0-3064.6358=C2=A0 =C2=A0ZZZZ=C2=A0 =C2=A0-5315.2547
=C2=A0-----------------------------------------------------------------
=C2=A0Total job time:=C2=A0 2.80s(wall), 2.75s(cpu)
=C2=A0Sat Mar 11 22:08:14 2023

=C2=A0 =C2=A0 =C2=A0 =C2=A0 ***********************************************= **************
=C2=A0 =C2=A0 =C2=A0 =C2=A0 *=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0*
=C2=A0 =C2=A0 =C2=A0 =C2=A0 *=C2=A0 Thank you very much for using Q-Chem.= =C2=A0 Have a nice day.=C2=A0 *
=C2=A0 =C2=A0 =C2=A0 =C2=A0 *=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0*
=C2=A0 =C2=A0 =C2=A0 =C2=A0 ***********************************************= **************



Running Job 2 of 3 Fe2_CO2.inp
qchem Fe2_CO2.inp_19026.1 /home/phung/Downloads/Quantum/chemistry/qchem_scr= atch/qchem19026/ 0
/home/phung/Downloads/Quantum/chemistry/qchem/exe/qcprog.exe_s Fe2_CO2.inp_= 19026.1 /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026/ =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Welcome to Q= -Chem
=C2=A0 =C2=A0 =C2=A0A Quantum Leap Into The Future Of Chemistry


=C2=A0Q-Chem 6.0, Q-Chem, Inc., Pleasanton, CA (2022)

=C2=A0E. Epifanovsky,=C2=A0 A. T. B. Gilbert,=C2=A0 Xintian Feng,=C2=A0 Joo= nho Lee,=C2=A0 Yuezhi Mao,
=C2=A0N. Mardirossian,=C2=A0 P. Pokhilko,=C2=A0 A. White,=C2=A0 M. Wormit,= =C2=A0 M. P. Coons,
=C2=A0A. L. Dempwolff,=C2=A0 Zhengting Gan,=C2=A0 D. Hait,=C2=A0 P. R. Horn= ,=C2=A0 L. D. Jacobson,
=C2=A0I. Kaliman,=C2=A0 J. Kussmann,=C2=A0 A. W. Lange,=C2=A0 Ka Un Lao,=C2= =A0 D. S. Levine,=C2=A0 Jie Liu,
=C2=A0S. C. McKenzie,=C2=A0 A. F. Morrison,=C2=A0 K. Nanda,=C2=A0 F. Plasse= r,=C2=A0 D. R. Rehn,
=C2=A0M. L. Vidal,=C2=A0 Zhi-Qiang You,=C2=A0 Ying Zhu,=C2=A0 B. Alam,=C2= =A0 B. Albrecht,
=C2=A0A. Aldossary,=C2=A0 E. Alguire,=C2=A0 J. H. Andersen,=C2=A0 V. Athava= le,=C2=A0 D. Barton,
=C2=A0K. Begam,=C2=A0 A. Behn,=C2=A0 N. Bellonzi,=C2=A0 Y. A. Bernard,=C2= =A0 E. J. Berquist,
=C2=A0H. Burton,=C2=A0 A. Carreras,=C2=A0 K. Carter-Fenk,=C2=A0 Romit Chakr= aborty,
=C2=A0Chandrima Chakravarty,=C2=A0 Junhan Chen,=C2=A0 A. D. Chien,=C2=A0 K.= D. Closser,
=C2=A0V. Cofer-Shabica,=C2=A0 L. Cunha,=C2=A0 S. Dasgupta,=C2=A0 Jia Deng,= =C2=A0 M. de Wergifosse,
=C2=A0M. Diedenhofen,=C2=A0 Hainam Do,=C2=A0 S. Ehlert,=C2=A0 Po-Tung Fang,= =C2=A0 S. Fatehi,
=C2=A0Qingguo Feng,=C2=A0 T. Friedhoff,=C2=A0 B. Ganoe,=C2=A0 J. Gayvert,= =C2=A0 Qinghui Ge,
=C2=A0G. Gidofalvi,=C2=A0 M. Goldey,=C2=A0 J. Gomes,=C2=A0 C. Gonzalez-Espi= noza,=C2=A0 S. Gulania,
=C2=A0A. Gunina,=C2=A0 J. A. Gyamfi,=C2=A0 M. W. D. Hanson-Heine,=C2=A0 P. = H. P. Harbach,
=C2=A0A. W. Hauser,=C2=A0 M. F. Herbst,=C2=A0 M. Hernandez Vera,=C2=A0 M. H= odecker,
=C2=A0Z. C. Holden,=C2=A0 S. Houck,=C2=A0 Xunkun Huang,=C2=A0 Kerwin Hui,= =C2=A0 B. C. Huynh,
=C2=A0K. Ikeda,=C2=A0 M. Ivanov,=C2=A0 Hyunjun Ji,=C2=A0 Zuxin Jin,=C2=A0 H= anjie Jiang,=C2=A0 B. Kaduk,
=C2=A0S. Kaehler,=C2=A0 R. Kang,=C2=A0 K. Khistyaev,=C2=A0 Jaehoon Kim,=C2= =A0 Yongbin Kim,
=C2=A0P. Klunzinger,=C2=A0 Z. Koczor-Benda,=C2=A0 Joong Hoon Koh,=C2=A0 D. = Kosenkov,
=C2=A0Saikiran Kotaru,=C2=A0 L. Koulias,=C2=A0 T. Kowalczyk,=C2=A0 C. M. Kr= auter,=C2=A0 K. Kue,
=C2=A0A. Kunitsa,=C2=A0 T. Kus,=C2=A0 A. Landau,=C2=A0 K. V. Lawler,=C2=A0 = D. Lefrancois,=C2=A0 S. Lehtola,
=C2=A0Rain Li,=C2=A0 Shaozhi Li,=C2=A0 Yi-Pei Li,=C2=A0 Jiashu Liang,=C2=A0= M. Liebenthal,
=C2=A0Hung-Hsuan Lin,=C2=A0 You-Sheng Lin,=C2=A0 Fenglai Liu,=C2=A0 Kuan-Yu= Liu,
=C2=A0M. Loipersberger,=C2=A0 A. Luenser,=C2=A0 C. Malbon,=C2=A0 A. Manjana= th,=C2=A0 P. Manohar,
=C2=A0E. Mansoor,=C2=A0 S. F. Manzer,=C2=A0 Shan-Ping Mao,=C2=A0 A. V. Mare= nich,=C2=A0 T. Markovich,
=C2=A0S. Mason,=C2=A0 F. Matz,=C2=A0 S. A. Maurer,=C2=A0 P. F. McLaughlin,= =C2=A0 M. F. S. J. Menger,
=C2=A0J.-M. Mewes,=C2=A0 S. A. Mewes,=C2=A0 P. Morgante,=C2=A0 Mohammad Mos= tafanejad,
=C2=A0J. W. Mullinax,=C2=A0 K. J. Oosterbaan,=C2=A0 G. Paran,=C2=A0 V. Parr= avicini,
=C2=A0Alexander C. Paul,=C2=A0 Suranjan K. Paul,=C2=A0 F. Pavosevic,=C2=A0 = Zheng Pei,=C2=A0 S. Prager,
=C2=A0E. I. Proynov,=C2=A0 E. Ramos,=C2=A0 B. Rana,=C2=A0 A. E. Rask,=C2=A0= A. Rettig,=C2=A0 R. M. Richard,
=C2=A0F. Rob,=C2=A0 E. Rossomme,=C2=A0 T. Scheele,=C2=A0 M. Scheurer,=C2=A0= M. Schneider,
=C2=A0P. E. Schneider,=C2=A0 N. Sergueev,=C2=A0 S. M. Sharada,=C2=A0 Hengyu= an Shen,
=C2=A0W. Skomorowski,=C2=A0 D. W. Small,=C2=A0 C. J. Stein,=C2=A0 Yingli Su= ,=C2=A0 Yu-Chuan Su,
=C2=A0E. J. Sundstrom,=C2=A0 Zhen Tao,=C2=A0 J. Thirman,=C2=A0 Hung-Yi Tsai= ,=C2=A0 T. Tsuchimochi,
=C2=A0N. M. Tubman,=C2=A0 C. Utku,=C2=A0 S. P. Veccham,=C2=A0 O. Vydrov,=C2= =A0 J. Wenzel,
=C2=A0Jonathan Wong,=C2=A0 J. Witte,=C2=A0 A. Yamada,=C2=A0 Chou-Hsun Yang,= =C2=A0 Kun Yao,
=C2=A0S. Yeganeh,=C2=A0 S. R. Yost,=C2=A0 A. Zech,=C2=A0 F. Zeller,=C2=A0 I= gor Ying Zhang,
=C2=A0Xing Zhang,=C2=A0 Yu Zhang,=C2=A0 D. Zuev,=C2=A0 A. Aspuru-Guzik,=C2= =A0 A. T. Bell,
=C2=A0N. A. Besley,=C2=A0 K. B. Bravaya,=C2=A0 B. R. Brooks,=C2=A0 D. Casan= ova,=C2=A0 Jeng-Da Chai,
=C2=A0Hsing-Ta Chen,=C2=A0 S. Coriani,=C2=A0 C. J. Cramer,=C2=A0 A. E. DePr= ince, III,
=C2=A0R. A. DiStasio Jr.,=C2=A0 A. Dreuw,=C2=A0 B. D. Dunietz,=C2=A0 T. R. = Furlani,
=C2=A0W. A. Goddard III,=C2=A0 S. Grimme,=C2=A0 S. Hammes-Schiffer,=C2=A0 T= . Head-Gordon,
=C2=A0W. J. Hehre,=C2=A0 Chao-Ping Hsu,=C2=A0 T.-C. Jagau,=C2=A0 Yousung Ju= ng,=C2=A0 A. Klamt,
=C2=A0Jing Kong,=C2=A0 D. S. Lambrecht,=C2=A0 Xiangyuan Li,=C2=A0 WanZhen L= iang,=C2=A0 N. J. Mayhall,
=C2=A0C. W. McCurdy,=C2=A0 J. B. Neaton,=C2=A0 T. Neudecker,=C2=A0 C. Ochse= nfeld,
=C2=A0J. A. Parkhill,=C2=A0 R. Peverati,=C2=A0 V. A. Rassolov,=C2=A0 Haishe= ng Ren,=C2=A0 Yihan Shao,
=C2=A0L. V. Slipchenko,=C2=A0 R. P. Steele,=C2=A0 J. E. Subotnik,=C2=A0 A. = J. W. Thom,
=C2=A0A. Tkatchenko,=C2=A0 D. G. Truhlar,=C2=A0 T. Van Voorhis,=C2=A0 Fan W= ang,
=C2=A0T. A. Wesolowski,=C2=A0 K. B. Whaley,=C2=A0 H. L. Woodcock III,=C2=A0= P. M. Zimmerman,
=C2=A0S. Faraji,=C2=A0 P. M. W. Gill,=C2=A0 M. Head-Gordon,=C2=A0 J. M. Her= bert,=C2=A0 A. I. Krylov

=C2=A0Contributors to earlier versions of Q-Chem not listed above:
=C2=A0R. D. Adamson,=C2=A0 B. Austin,=C2=A0 R. Baer,=C2=A0 J. Baker,=C2=A0 = G. J. O. Beran,
=C2=A0K. Brandhorst,=C2=A0 S. T. Brown,=C2=A0 E. F. C. Byrd,=C2=A0 Arup K. = Chakraborty,
=C2=A0G. K. L. Chan,=C2=A0 Chun-Min Chang,=C2=A0 Yunqing Chen,=C2=A0 C.-L. = Cheng,
=C2=A0Siu Hung Chien,=C2=A0 D. M. Chipman,=C2=A0 D. L. Crittenden,=C2=A0 H.= Dachsel,
=C2=A0R. J. Doerksen,=C2=A0 A. D. Dutoi,=C2=A0 R. G. Edgar,=C2=A0 J. Fosso-= Tande,
=C2=A0L. Fusti-Molnar,=C2=A0 D. Ghosh,=C2=A0 A. Ghysels,=C2=A0 A. Golubeva-= Zadorozhnaya,
=C2=A0J. Gonthier,=C2=A0 M. S. Gordon,=C2=A0 S. R. Gwaltney,=C2=A0 G. Hawki= ns,=C2=A0 J. E. Herr,
=C2=A0A. Heyden,=C2=A0 S. Hirata,=C2=A0 E. G. Hohenstein,=C2=A0 G. Kedziora= ,=C2=A0 F. J. Keil,
=C2=A0C. Kelley,=C2=A0 Jihan Kim,=C2=A0 R. A. King,=C2=A0 R. Z. Khaliullin,= =C2=A0 P. P. Korambath,
=C2=A0W. Kurlancheek,=C2=A0 A. Laurent,=C2=A0 A. M. Lee,=C2=A0 M. S. Lee,= =C2=A0 S. V. Levchenko,
=C2=A0Ching Yeh Lin,=C2=A0 D. Liotard,=C2=A0 E. Livshits,=C2=A0 R. C. Locha= n,=C2=A0 I. Lotan,
=C2=A0L. A. Martinez-Martinez,=C2=A0 P. E. Maslen,=C2=A0 N. Nair,=C2=A0 D. = P. O'Neill,
=C2=A0D. Neuhauser,=C2=A0 E. Neuscamman,=C2=A0 C. M. Oana,=C2=A0 R. Olivare= s-Amaya,=C2=A0 R. Olson,
=C2=A0T. M. Perrine,=C2=A0 B. Peters,=C2=A0 P. A. Pieniazek,=C2=A0 A. Proci= uk,=C2=A0 Y. M. Rhee,
=C2=A0J. Ritchie,=C2=A0 M. A. Rohrdanz,=C2=A0 E. Rosta,=C2=A0 N. J. Russ,= =C2=A0 H. F. Schaefer III,
=C2=A0M. W. Schmidt,=C2=A0 N. E. Schultz,=C2=A0 S. Sharma,=C2=A0 N. Shenvi,= =C2=A0 C. D. Sherrill,
=C2=A0A. C. Simmonett,=C2=A0 A. Sodt,=C2=A0 T. Stein,=C2=A0 D. Stuck,=C2=A0= K. S. Thanthiriwatte,
=C2=A0V. Vanovschi,=C2=A0 L. Vogt,=C2=A0 Tao Wang,=C2=A0 A. Warshel,=C2=A0 = M. A. Watson,
=C2=A0C. F. Williams,=C2=A0 Q. Wu,=C2=A0 X. Xu,=C2=A0 Jun Yang,=C2=A0 W. Zh= ang,=C2=A0 Yan Zhao

=C2=A0 =C2=A0Please cite Q-Chem as follows:
=C2=A0 "Software for the frontiers of quantum chemistry:
=C2=A0 =C2=A0An overview of developments in the Q-Chem 5 package"
=C2=A0 =C2=A0J. Chem. Phys. 155, 084801 (2021)
=C2=A0 =C2=A0https://doi.org/10.1063/5.0055522 (open= access)

=C2=A0Q-Chem 6.0.2 for Intel X86 EM64T Linux

=C2=A0Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour).
=C2=A0http://arma.sourceforge.net/

=C2=A0Q-Chem begins on Sat Mar 11 22:08:14 2023

=C2=A0Host:
0

=C2=A0 =C2=A0 =C2=A0Scratch files written to /home/phung/Downloads/Quantum/= chemistry/qchem_scratch/qchem19026//
=C2=A0Dec722 |scratch|qcdevops|jenkins|workspace|build_RNUM JKVT
=C2=A0Processing $rem in /home/phung/Downloads/Quantum/chemistry/qchem/conf= ig/preferences:
=C2=A0Processing $rem in /home/phung/.qchemrc:

=C2=A0Checking the input file for inconsistencies...=C2=A0 =C2=A0...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------

$molecule
read
$end

$rem
BASIS=C2=A0 =3D=C2=A0 6-31G*
CCVB_METHOD=C2=A0 =3D=C2=A0 4
CORRELATION=C2=A0 =3D=C2=A0 CCVB
EXCHANGE=C2=A0 =3D=C2=A0 HF
GVB_ORB_CONV=C2=A0 =3D=C2=A0 6
GVB_RESTART=C2=A0 =3D=C2=A0 0
METHOD=C2=A0 =3D=C2=A0 HF
SCF_GUESS=C2=A0 =3D=C2=A0 read
SYMMETRY=C2=A0 =3D=C2=A0 off
SYM_IGNORE=C2=A0 =3D=C2=A0 true
UNRESTRICTED=C2=A0 =3D=C2=A0 0
$end


--------------------------------------------------------------
=C2=A0----------------------------------------------------------------
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Standard Nuclear Orientatio= n (Angstroms)
=C2=A0 =C2=A0 I=C2=A0 =C2=A0 =C2=A0Atom=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0X=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Y=C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 Z
=C2=A0----------------------------------------------------------------
=C2=A0 =C2=A0 1=C2=A0 =C2=A0 =C2=A0 Fe=C2=A0 =C2=A0 =C2=A0 6.8450000000=C2= =A0 =C2=A0 =C2=A05.7730000000=C2=A0 =C2=A0 =C2=A05.0000000000
=C2=A0 =C2=A0 2=C2=A0 =C2=A0 =C2=A0 O=C2=A0 =C2=A0 =C2=A0 =C2=A08.228000000= 0=C2=A0 =C2=A0 =C2=A06.3520000000=C2=A0 =C2=A0 =C2=A05.0000000000
=C2=A0 =C2=A0 3=C2=A0 =C2=A0 =C2=A0 C=C2=A0 =C2=A0 =C2=A0 =C2=A09.293000000= 0=C2=A0 =C2=A0 =C2=A06.8220000000=C2=A0 =C2=A0 =C2=A05.0000000000
=C2=A0 =C2=A0 4=C2=A0 =C2=A0 =C2=A0 O=C2=A0 =C2=A0 =C2=A0 10.3230000000=C2= =A0 =C2=A0 =C2=A07.2770000000=C2=A0 =C2=A0 =C2=A05.0000000000
=C2=A0----------------------------------------------------------------
=C2=A0Nuclear Repulsion Energy =3D=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0192.622= 82393 hartrees
=C2=A0There are=C2=A0 =C2=A0 =C2=A0 =C2=A024 alpha and=C2=A0 =C2=A0 =C2=A0 = =C2=A024 beta electrons
=C2=A0Requested basis set is 6-31G(d)
=C2=A0There are 20 shells and 81 basis functions

=C2=A0Total QAlloc Memory Limit=C2=A0 =C2=A08000 MB
=C2=A0Mega-Array Size=C2=A0 =C2=A0 =C2=A0 =C2=A0188 MB
=C2=A0MEM_STATIC part=C2=A0 =C2=A0 =C2=A0 =C2=A0192 MB


=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0Distance Matrix (Angstroms)
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Fe(=C2=A0 1)=C2=A0 =C2=A0O = (=C2=A0 2)=C2=A0 =C2=A0C (=C2=A0 3)
=C2=A0 =C2=A0O (=C2=A0 2)=C2=A0 1.499310
=C2=A0 =C2=A0C (=C2=A0 3)=C2=A0 2.663288=C2=A0 1.164098
=C2=A0 =C2=A0O (=C2=A0 4)=C2=A0 3.789261=C2=A0 2.290120=C2=A0 1.126022

=C2=A0A cutoff of=C2=A0 1.0D-12 yielded=C2=A0 =C2=A0 196 shell pairs
=C2=A0There are=C2=A0 =C2=A0 =C2=A0 3372 function pairs (=C2=A0 =C2=A0 =C2= =A0 3642 Cartesian)
=C2=A0Smallest overlap matrix eigenvalue =3D 1.75E-03

=C2=A0Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-02

=C2=A0Standard Electronic Orientation quadrupole field applied
=C2=A0Nucleus-field energy=C2=A0 =C2=A0 =C2=A0=3D=C2=A0 =C2=A0 =C2=A00.0000= 000118 hartrees
=C2=A0Guess MOs from SCF MO coefficient file

=C2=A0---------------------------------------------------------------------= --
=C2=A0 General SCF calculation program by
=C2=A0 Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,<= br> =C2=A0 David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
=C2=A0 Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
=C2=A0 Bang C. Huynh
=C2=A0---------------------------------------------------------------------= --
=C2=A0Hartree-Fock
=C2=A0A restricted SCF calculation will be
=C2=A0performed using DIIS
=C2=A0SCF converges when DIIS error is below 1.0e-08
=C2=A0---------------------------------------
=C2=A0 Cycle=C2=A0 =C2=A0 =C2=A0 =C2=A0Energy=C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0DIIS error
=C2=A0---------------------------------------
=C2=A0 =C2=A0 1=C2=A0 =C2=A0-1449.5697535852=C2=A0 =C2=A0 =C2=A0 2.63e-06 =C2=A0 =C2=A0 2=C2=A0 =C2=A0-1449.5697535929=C2=A0 =C2=A0 =C2=A0 1.54e-06 =C2=A0 =C2=A0 3=C2=A0 =C2=A0-1449.5697535955=C2=A0 =C2=A0 =C2=A0 7.15e-07 =C2=A0 =C2=A0 4=C2=A0 =C2=A0-1449.5697535974=C2=A0 =C2=A0 =C2=A0 3.33e-07 =C2=A0 =C2=A0 5=C2=A0 =C2=A0-1449.5697535982=C2=A0 =C2=A0 =C2=A0 1.74e-07 =C2=A0 =C2=A0 6=C2=A0 =C2=A0-1449.5697535983=C2=A0 =C2=A0 =C2=A0 8.55e-08 =C2=A0 =C2=A0 7=C2=A0 =C2=A0-1449.5697535984=C2=A0 =C2=A0 =C2=A0 5.48e-08 =C2=A0 =C2=A0 8=C2=A0 =C2=A0-1449.5697535984=C2=A0 =C2=A0 =C2=A0 4.41e-08 =C2=A0 =C2=A0 9=C2=A0 =C2=A0-1449.5697535984=C2=A0 =C2=A0 =C2=A0 2.61e-08 =C2=A0 =C2=A010=C2=A0 =C2=A0-1449.5697535984=C2=A0 =C2=A0 =C2=A0 1.09e-08 =C2=A0 =C2=A011=C2=A0 =C2=A0-1449.5697535984=C2=A0 =C2=A0 =C2=A0 8.57e-09= =C2=A0 Convergence criterion met
=C2=A0---------------------------------------
=C2=A0SCF time:=C2=A0 =C2=A0CPU 2.44s=C2=A0 wall 3.00s
=C2=A0SCF=C2=A0 =C2=A0energy in the final basis set =3D=C2=A0 =C2=A0 -1449.= 5697535984
=C2=A0Total energy in the final basis set =3D=C2=A0 =C2=A0 -1449.5697535984=

=C2=A0Q-Chem fatal error occurred in module gvbman/ccvb/ccvb.C, line 34:
=C2=A0The number of frozen cores can't be negative


=C2=A0Please submit a crash report at q-chem.com/reporter


-=3D This is automatically added to each message by the mailing script =3D-= http://www.ccl.net/cgi-bin/ccl/send_ccl_me= ssagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammer= s.txt--_000_SEYPR06MB55146F33D8753CF1A5CC86E5C1BB9SEYPR06MB5514apcp_
Content-Type: text/html; charset"iso-8859-1"
Content-Transfer-Encoding: quoted-printable

<html>
<head>
<meta http-equiv=3D"Content-Type" content=3D"text/html; c= harset=3Diso-8859-1">
<style type=3D"text/css" style=3D"display:none;">= P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir=3D"ltr">
<div style=3D"font-family: Calibri, Helvetica, sans-serif; font-siz= e: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" c= lass=3D"elementToProof">
Hi,</div>
<div style=3D"font-family: Calibri, Helvetica, sans-serif; font-siz= e: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" c= lass=3D"elementToProof">
<br>
</div>
<div style=3D"font-family: Calibri, Helvetica, sans-serif; font-siz= e: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" c= lass=3D"elementToProof ContentPasted1">
I had modified the charge to &quot;2&quot; and also used &quot;= N_FROZEN_CORE fc&quot; as described in
<br>
</div>
<div style=3D"font-family: Calibri, Helvetica, sans-serif; font-siz= e: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" c= lass=3D"elementToProof ContentPasted1 ContentPasted2">
<a href=3D"h= ttps://dasher.wustl.edu/chem478/software/qchem-manual.pdf#page=3D188&qu= ot; id=3D"LPlnk509898">https://dasher.wustl.edu/chem478/software/qchem-manual.pdf#= page=3D188</a> .</div>
<div style=3D"font-family: Calibri, Helvetica, sans-serif; font-siz= e: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" c= lass=3D"elementToProof ContentPasted1 ContentPasted2">
<br>
</div>
<div style=3D"font-family: Calibri, Helvetica, sans-serif; font-siz= e: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" c= lass=3D"elementToProof ContentPasted1 ContentPasted2">
However, Q-Chem still gave the same error.<br>
</div>
<div style=3D"font-family: Calibri, Helvetica, sans-serif; font-siz= e: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" c= lass=3D"elementToProof">
<br>
</div>
<div style=3D"font-family: Calibri, Helvetica, sans-serif; font-siz= e: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" c= lass=3D"elementToProof ContentPasted0">
See also <a href=3D"https://talk.q-chem.com/t/help-with-incremental-fci-ifci-example/974= " id=3D"LPNoLPOWALinkPreview">
https://talk.q-chem.c= om/t/help-with-incremental-fci-ifci-example/974</a><br>
</div>
<div class=3D"_Entity _EType_OWALinkPreview _EId_OWALinkPreview _ER= eadonly_1"></div>
<br>
<div class=3D"elementToProof"></div>
<div id=3D"appendonsend"><br>
</div>
<hr tabindex=3D"-1" style=3D"display:inline-block; width:= 98%">
<div id=3D"divRplyFwdMsg" dir=3D"ltr"><font st= yle=3D"font-size:11pt" face=3D"Calibri, sans-serif" col= or=3D"#000000"><b>From:</b> owner-chemistry+feiphu= ng=3D=3Dhotmail.com%a%ccl.net &lt;owner-chemistry+feiphung= =3D=3Dhotmail.com%a%ccl.net&gt; on behalf of Cheng Fei Ph= ung feiphung[-]hotmail.com
=C2=A0&lt;owner-chemistry%a%ccl.net&gt;<br>
<b>Sent:</b> Saturday, March 11, 2023 10:15 PM<br>
<b>To:</b> Phung, Cheng Fei=C2=A0 &lt;feiphung%a%hotmai= l.com&gt;<br>
<b>Subject:</b> CCL: Help with QChem incremental FCI</font&g= t;
<div>&nbsp;</div>
</div>
<div class=3D"BodyFragment"><font size=3D"2"&g= t;<span style=3D"font-size:11pt">
<div class=3D"PlainText"><br>
Sent to CCL by: &quot;Cheng Fei&nbsp; Phung&quot; [feiphung : <= a href=3D"http://hotmail.com" rel=3D"noreferrer noreferrer" target=3D"_blan= k">hotmail.com]<br>
Why Q-Chem gave `The number of frozen cores can't be negative` for `iFC= I` on `Fe2+` based carbon capture MOF ?<br>
<br>
I am using <a href=3D"https://= manual.q-chem.com/6.0/sect_icmexamples.html" data-auth=3D"Not= Applicable">
https://manual.q-chem.com/6.0/sect_icm= examples.html</a> as reference.<br>
<br>
<br>
**Q-Chem input circuit**<br>
<br>
$molecule<br>
0 1<br>
&nbsp; Fe&nbsp;&nbsp;&nbsp; 6.8450000&nbsp;&nbsp;&a= mp;nbsp; 5.7730000&nbsp;&nbsp;&nbsp; 5.0000000<br>
&nbsp; O&nbsp;&nbsp;&nbsp; 8.2280000&nbsp;&nbsp;&am= p;nbsp; 6.3520000&nbsp;&nbsp;&nbsp; 5.0000000<br>
&nbsp; C&nbsp;&nbsp;&nbsp; 9.2930000&nbsp;&nbsp;&am= p;nbsp; 6.8220000&nbsp;&nbsp;&nbsp; 5.0000000<br>
&nbsp; O&nbsp;&nbsp; 10.3230000&nbsp;&nbsp;&nbsp; 7= .2770000&nbsp;&nbsp;&nbsp; 5.0000000<br>
$end<br>
<br>
$rem<br>
&nbsp;&nbsp; BASIS&nbsp; =3D&nbsp; 6-31G*<br>
&nbsp;&nbsp; GUI&nbsp; =3D&nbsp; 0<br>
&nbsp;&nbsp; METHOD&nbsp; =3D&nbsp; hf<br>
&nbsp;&nbsp; SCF_ALGORITHM&nbsp; =3D&nbsp; RCA_DIIS<br&g= t;
&nbsp;&nbsp; SYMMETRY&nbsp; =3D&nbsp; off<br>
&nbsp;&nbsp; SYM_IGNORE&nbsp; =3D&nbsp; true<br>
$end<br>
<br>
<br>
::::::<br>
<br>
$molecule<br>
read<br>
$end<br>
<br>
$rem<br>
&nbsp;&nbsp; BASIS&nbsp; =3D&nbsp; 6-31G*<br>
&nbsp;&nbsp; CCVB_METHOD&nbsp; =3D&nbsp; 4<br>
&nbsp;&nbsp; CORRELATION&nbsp; =3D&nbsp; CCVB<br>
&nbsp;&nbsp; EXCHANGE&nbsp; =3D&nbsp; HF<br>
&nbsp;&nbsp; GVB_ORB_CONV&nbsp; =3D&nbsp; 6<br>
&nbsp;&nbsp; GVB_RESTART&nbsp; =3D&nbsp; 0<br>
&nbsp;&nbsp; METHOD&nbsp; =3D&nbsp; HF<br>
&nbsp;&nbsp; SCF_GUESS&nbsp; =3D&nbsp; read<br>
&nbsp;&nbsp; SYMMETRY&nbsp; =3D&nbsp; off<br>
&nbsp;&nbsp; SYM_IGNORE&nbsp; =3D&nbsp; true<br>
&nbsp;&nbsp; UNRESTRICTED&nbsp; =3D&nbsp; 0<br>
$end<br>
<br>
<br>
::::::<br>
<br>
$molecule<br>
read<br>
$end<br>
<br>
$rem<br>
&nbsp;&nbsp; AUX_BASIS&nbsp; =3D&nbsp; RIMP2-VDZ<br><= br> &nbsp;&nbsp; BASIS&nbsp; =3D&nbsp; 6-31G*<br>
&nbsp;&nbsp; CORRELATION&nbsp; =3D&nbsp; IFCI<br>
&nbsp;&nbsp; EXCHANGE&nbsp; =3D&nbsp; HF<br>
&nbsp;&nbsp; HBCI_EPS1&nbsp; =3D&nbsp; 1000<br>
&nbsp;&nbsp; IFCI_READ&nbsp; =3D&nbsp; 0<br>
&nbsp;&nbsp; IFCI_REF_ITER&nbsp; =3D&nbsp; 0<br>
&nbsp;&nbsp; IFCI_TRIPLETS&nbsp; =3D&nbsp; 1<br>
&nbsp;&nbsp; IFCI_TUPLES&nbsp; =3D&nbsp; 2<br>
&nbsp;&nbsp; IFCI_ZETA&nbsp; =3D&nbsp; 55<br>
&nbsp;&nbsp; METHOD&nbsp; =3D&nbsp; HF<br>
$end<br>
<br>
<br>
<br>
**Q-Chem output log**<br>
<br>
Running Job 1 of 3 Fe2_CO2.inp<br>
qchem Fe2_CO2.inp_19026.0 /home/phung/Downloads/Quantum/chemistry/qchem_scr= atch/qchem19026/ 0<br>
/home/phung/Downloads/Quantum/chemistry/qchem/exe/qcprog.exe_s Fe2_CO2.inp_= 19026.0 /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026/&l= t;br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&= nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;= &nbsp;&nbsp; Welcome to Q-Chem<br>
&nbsp;&nbsp;&nbsp;&nbsp; A Quantum Leap Into The Future Of = Chemistry<br>
<br>
<br>
&nbsp;Q-Chem 6.0, Q-Chem, Inc., Pleasanton, CA (2022)<br>
<br>
&nbsp;E. Epifanovsky,&nbsp; A. T. B. Gilbert,&nbsp; Xintian Fen= g,&nbsp; Joonho Lee,&nbsp; Yuezhi Mao,&nbsp; <br>
&nbsp;N. Mardirossian,&nbsp; P. Pokhilko,&nbsp; A. White,&n= bsp; M. Wormit,&nbsp; M. P. Coons,&nbsp; <br>
&nbsp;A. L. Dempwolff,&nbsp; Zhengting Gan,&nbsp; D. Hait,&= nbsp; P. R. Horn,&nbsp; L. D. Jacobson,&nbsp; <br>
&nbsp;I. Kaliman,&nbsp; J. Kussmann,&nbsp; A. W. Lange,&nbs= p; Ka Un Lao,&nbsp; D. S. Levine,&nbsp; Jie Liu,&nbsp; <br&g= t;
&nbsp;S. C. McKenzie,&nbsp; A. F. Morrison,&nbsp; K. Nanda,&= ;nbsp; F. Plasser,&nbsp; D. R. Rehn,&nbsp; <br>
&nbsp;M. L. Vidal,&nbsp; Zhi-Qiang You,&nbsp; Ying Zhu,&nbs= p; B. Alam,&nbsp; B. Albrecht,&nbsp; <br>
&nbsp;A. Aldossary,&nbsp; E. Alguire,&nbsp; J. H. Andersen,&= ;nbsp; V. Athavale,&nbsp; D. Barton,&nbsp; <br>
&nbsp;K. Begam,&nbsp; A. Behn,&nbsp; N. Bellonzi,&nbsp; Y. = A. Bernard,&nbsp; E. J. Berquist,&nbsp; <br>
&nbsp;H. Burton,&nbsp; A. Carreras,&nbsp; K. Carter-Fenk,&n= bsp; Romit Chakraborty,&nbsp; <br>
&nbsp;Chandrima Chakravarty,&nbsp; Junhan Chen,&nbsp; A. D. Chi= en,&nbsp; K. D. Closser,&nbsp; <br>
&nbsp;V. Cofer-Shabica,&nbsp; L. Cunha,&nbsp; S. Dasgupta,&= nbsp; Jia Deng,&nbsp; M. de Wergifosse,&nbsp; <br>
&nbsp;M. Diedenhofen,&nbsp; Hainam Do,&nbsp; S. Ehlert,&nbs= p; Po-Tung Fang,&nbsp; S. Fatehi,&nbsp; <br>
&nbsp;Qingguo Feng,&nbsp; T. Friedhoff,&nbsp; B. Ganoe,&nbs= p; J. Gayvert,&nbsp; Qinghui Ge,&nbsp; <br>
&nbsp;G. Gidofalvi,&nbsp; M. Goldey,&nbsp; J. Gomes,&nbsp; = C. Gonzalez-Espinoza,&nbsp; S. Gulania,&nbsp; <br>
&nbsp;A. Gunina,&nbsp; J. A. Gyamfi,&nbsp; M. W. D. Hanson-Hein= e,&nbsp; P. H. P. Harbach,&nbsp; <br>
&nbsp;A. W. Hauser,&nbsp; M. F. Herbst,&nbsp; M. Hernandez Vera= ,&nbsp; M. Hodecker,&nbsp; <br>
&nbsp;Z. C. Holden,&nbsp; S. Houck,&nbsp; Xunkun Huang,&nbs= p; Kerwin Hui,&nbsp; B. C. Huynh,&nbsp; <br>
&nbsp;K. Ikeda,&nbsp; M. Ivanov,&nbsp; Hyunjun Ji,&nbsp; Zu= xin Jin,&nbsp; Hanjie Jiang,&nbsp; B. Kaduk,&nbsp; <br> &nbsp;S. Kaehler,&nbsp; R. Kang,&nbsp; K. Khistyaev,&nbsp; = Jaehoon Kim,&nbsp; Yongbin Kim,&nbsp; <br>
&nbsp;P. Klunzinger,&nbsp; Z. Koczor-Benda,&nbsp; Joong Hoon Ko= h,&nbsp; D. Kosenkov,&nbsp; <br>
&nbsp;Saikiran Kotaru,&nbsp; L. Koulias,&nbsp; T. Kowalczyk,&am= p;nbsp; C. M. Krauter,&nbsp; K. Kue,&nbsp; <br>
&nbsp;A. Kunitsa,&nbsp; T. Kus,&nbsp; A. Landau,&nbsp; K. V= . Lawler,&nbsp; D. Lefrancois,&nbsp; S. Lehtola,&nbsp; <br&g= t;
&nbsp;Rain Li,&nbsp; Shaozhi Li,&nbsp; Yi-Pei Li,&nbsp; Jia= shu Liang,&nbsp; M. Liebenthal,&nbsp; <br>
&nbsp;Hung-Hsuan Lin,&nbsp; You-Sheng Lin,&nbsp; Fenglai Liu,&a= mp;nbsp; Kuan-Yu Liu,&nbsp; <br>
&nbsp;M. Loipersberger,&nbsp; A. Luenser,&nbsp; C. Malbon,&= nbsp; A. Manjanath,&nbsp; P. Manohar,&nbsp; <br>
&nbsp;E. Mansoor,&nbsp; S. F. Manzer,&nbsp; Shan-Ping Mao,&= nbsp; A. V. Marenich,&nbsp; T. Markovich,&nbsp; <br>
&nbsp;S. Mason,&nbsp; F. Matz,&nbsp; S. A. Maurer,&nbsp; P.= F. McLaughlin,&nbsp; M. F. S. J. Menger,&nbsp; <br>
&nbsp;J.-M. Mewes,&nbsp; S. A. Mewes,&nbsp; P. Morgante,&nb= sp; Mohammad Mostafanejad,&nbsp; <br>
&nbsp;J. W. Mullinax,&nbsp; K. J. Oosterbaan,&nbsp; G. Paran,&a= mp;nbsp; V. Parravicini,&nbsp; <br>
&nbsp;Alexander C. Paul,&nbsp; Suranjan K. Paul,&nbsp; F. Pavos= evic,&nbsp; Zheng Pei,&nbsp; S. Prager,&nbsp; <br>
&nbsp;E. I. Proynov,&nbsp; E. Ramos,&nbsp; B. Rana,&nbsp; A= . E. Rask,&nbsp; A. Rettig,&nbsp; R. M. Richard,&nbsp; <br&g= t;
&nbsp;F. Rob,&nbsp; E. Rossomme,&nbsp; T. Scheele,&nbsp; M.= Scheurer,&nbsp; M. Schneider,&nbsp; <br>
&nbsp;P. E. Schneider,&nbsp; N. Sergueev,&nbsp; S. M. Sharada,&= amp;nbsp; Hengyuan Shen,&nbsp; <br>
&nbsp;W. Skomorowski,&nbsp; D. W. Small,&nbsp; C. J. Stein,&= ;nbsp; Yingli Su,&nbsp; Yu-Chuan Su,&nbsp; <br>
&nbsp;E. J. Sundstrom,&nbsp; Zhen Tao,&nbsp; J. Thirman,&nb= sp; Hung-Yi Tsai,&nbsp; T. Tsuchimochi,&nbsp; <br>
&nbsp;N. M. Tubman,&nbsp; C. Utku,&nbsp; S. P. Veccham,&nbs= p; O. Vydrov,&nbsp; J. Wenzel,&nbsp; <br>
&nbsp;Jonathan Wong,&nbsp; J. Witte,&nbsp; A. Yamada,&nbsp;= Chou-Hsun Yang,&nbsp; Kun Yao,&nbsp; <br>
&nbsp;S. Yeganeh,&nbsp; S. R. Yost,&nbsp; A. Zech,&nbsp; F.= Zeller,&nbsp; Igor Ying Zhang,&nbsp; <br>
&nbsp;Xing Zhang,&nbsp; Yu Zhang,&nbsp; D. Zuev,&nbsp; A. A= spuru-Guzik,&nbsp; A. T. Bell,&nbsp; <br>
&nbsp;N. A. Besley,&nbsp; K. B. Bravaya,&nbsp; B. R. Brooks,&am= p;nbsp; D. Casanova,&nbsp; Jeng-Da Chai,&nbsp; <br>
&nbsp;Hsing-Ta Chen,&nbsp; S. Coriani,&nbsp; C. J. Cramer,&= nbsp; A. E. DePrince, III,&nbsp; <br>
&nbsp;R. A. DiStasio Jr.,&nbsp; A. Dreuw,&nbsp; B. D. Dunietz,&= amp;nbsp; T. R. Furlani,&nbsp; <br>
&nbsp;W. A. Goddard III,&nbsp; S. Grimme,&nbsp; S. Hammes-Schif= fer,&nbsp; T. Head-Gordon,&nbsp; <br>
&nbsp;W. J. Hehre,&nbsp; Chao-Ping Hsu,&nbsp; T.-C. Jagau,&= nbsp; Yousung Jung,&nbsp; A. Klamt,&nbsp; <br>
&nbsp;Jing Kong,&nbsp; D. S. Lambrecht,&nbsp; Xiangyuan Li,&= ;nbsp; WanZhen Liang,&nbsp; N. J. Mayhall,&nbsp; <br>
&nbsp;C. W. McCurdy,&nbsp; J. B. Neaton,&nbsp; T. Neudecker,&am= p;nbsp; C. Ochsenfeld,&nbsp; <br>
&nbsp;J. A. Parkhill,&nbsp; R. Peverati,&nbsp; V. A. Rassolov,&= amp;nbsp; Haisheng Ren,&nbsp; Yihan Shao,&nbsp; <br>
&nbsp;L. V. Slipchenko,&nbsp; R. P. Steele,&nbsp; J. E. Subotni= k,&nbsp; A. J. W. Thom,&nbsp; <br>
&nbsp;A. Tkatchenko,&nbsp; D. G. Truhlar,&nbsp; T. Van Voorhis,= &nbsp; Fan Wang,&nbsp; <br>
&nbsp;T. A. Wesolowski,&nbsp; K. B. Whaley,&nbsp; H. L. Woodcoc= k III,&nbsp; P. M. Zimmerman,&nbsp; <br>
&nbsp;S. Faraji,&nbsp; P. M. W. Gill,&nbsp; M. Head-Gordon,&= ;nbsp; J. M. Herbert,&nbsp; A. I. Krylov<br>
<br>
&nbsp;Contributors to earlier versions of Q-Chem not listed above: <= br>
&nbsp;R. D. Adamson,&nbsp; B. Austin,&nbsp; R. Baer,&nbsp; = J. Baker,&nbsp; G. J. O. Beran,&nbsp; <br>
&nbsp;K. Brandhorst,&nbsp; S. T. Brown,&nbsp; E. F. C. Byrd,&am= p;nbsp; Arup K. Chakraborty,&nbsp; <br>
&nbsp;G. K. L. Chan,&nbsp; Chun-Min Chang,&nbsp; Yunqing Chen,&= amp;nbsp; C.-L. Cheng,&nbsp; <br>
&nbsp;Siu Hung Chien,&nbsp; D. M. Chipman,&nbsp; D. L. Crittend= en,&nbsp; H. Dachsel,&nbsp; <br>
&nbsp;R. J. Doerksen,&nbsp; A. D. Dutoi,&nbsp; R. G. Edgar,&= ;nbsp; J. Fosso-Tande,&nbsp; <br>
&nbsp;L. Fusti-Molnar,&nbsp; D. Ghosh,&nbsp; A. Ghysels,&nb= sp; A. Golubeva-Zadorozhnaya,&nbsp; <br>
&nbsp;J. Gonthier,&nbsp; M. S. Gordon,&nbsp; S. R. Gwaltney,&am= p;nbsp; G. Hawkins,&nbsp; J. E. Herr,&nbsp; <br>
&nbsp;A. Heyden,&nbsp; S. Hirata,&nbsp; E. G. Hohenstein,&n= bsp; G. Kedziora,&nbsp; F. J. Keil,&nbsp; <br>
&nbsp;C. Kelley,&nbsp; Jihan Kim,&nbsp; R. A. King,&nbsp; R= . Z. Khaliullin,&nbsp; P. P. Korambath,&nbsp; <br>
&nbsp;W. Kurlancheek,&nbsp; A. Laurent,&nbsp; A. M. Lee,&nb= sp; M. S. Lee,&nbsp; S. V. Levchenko,&nbsp; <br>
&nbsp;Ching Yeh Lin,&nbsp; D. Liotard,&nbsp; E. Livshits,&n= bsp; R. C. Lochan,&nbsp; I. Lotan,&nbsp; <br>
&nbsp;L. A. Martinez-Martinez,&nbsp; P. E. Maslen,&nbsp; N. Nai= r,&nbsp; D. P. O'Neill,&nbsp; <br>
&nbsp;D. Neuhauser,&nbsp; E. Neuscamman,&nbsp; C. M. Oana,&= nbsp; R. Olivares-Amaya,&nbsp; R. Olson,&nbsp; <br>
&nbsp;T. M. Perrine,&nbsp; B. Peters,&nbsp; P. A. Pieniazek,&am= p;nbsp; A. Prociuk,&nbsp; Y. M. Rhee,&nbsp; <br>
&nbsp;J. Ritchie,&nbsp; M. A. Rohrdanz,&nbsp; E. Rosta,&nbs= p; N. J. Russ,&nbsp; H. F. Schaefer III,&nbsp; <br>
&nbsp;M. W. Schmidt,&nbsp; N. E. Schultz,&nbsp; S. Sharma,&= nbsp; N. Shenvi,&nbsp; C. D. Sherrill,&nbsp; <br>
&nbsp;A. C. Simmonett,&nbsp; A. Sodt,&nbsp; T. Stein,&nbsp;= D. Stuck,&nbsp; K. S. Thanthiriwatte,&nbsp; <br>
&nbsp;V. Vanovschi,&nbsp; L. Vogt,&nbsp; Tao Wang,&nbsp; A.= Warshel,&nbsp; M. A. Watson,&nbsp; <br>
&nbsp;C. F. Williams,&nbsp; Q. Wu,&nbsp; X. Xu,&nbsp; Jun Y= ang,&nbsp; W. Zhang,&nbsp; Yan Zhao<br>
<br>
&nbsp;&nbsp; Please cite Q-Chem as follows:<br>
&nbsp; &quot;Software for the frontiers of quantum chemistry:<br= >
&nbsp;&nbsp; An overview of developments in the Q-Chem 5 package&am= p;quot;<br>
&nbsp;&nbsp; J. Chem. Phys. 155, 084801 (2021)<br>
&nbsp;&nbsp; <a href=3D"https://doi.org/= 10.1063/5.0055522" data-auth=3D"NotApplicable">https://doi.org/10.1063/5.0055522</a> (open access)&= lt;br>
<br>
&nbsp;Q-Chem 6.0.2 for Intel X86 EM64T Linux<br>
<br>
&nbsp;Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour).&l= t;br>
&nbsp;<a href=3D"http://arma.sourceforge.net/" data-auth=3D"NotApplicable">http://arma= .sourceforge.net/</a><br>
<br>
&nbsp;Q-Chem begins on Sat Mar 11 22:08:11 2023&nbsp; <br> <br>
&nbsp;Host: <br>
0<br>
<br>
&nbsp;&nbsp;&nbsp;&nbsp; Scratch files written to /home/phu= ng/Downloads/Quantum/chemistry/qchem_scratch/qchem19026//<br>
&nbsp;Dec722 |scratch|qcdevops|jenkins|workspace|build_RNUM JKVT&nb= sp;&nbsp; <br>
&nbsp;Processing $rem in /home/phung/Downloads/Quantum/chemistry/qchem/= config/preferences:<br>
&nbsp;Processing $rem in /home/phung/.qchemrc:<br>
<br>
&nbsp;Checking the input file for inconsistencies...&nbsp;&nbsp= ; ...done.<br>
<br>
--------------------------------------------------------------<br> User input:<br>
--------------------------------------------------------------<br> $molecule<br>
0 1<br>
Fe&nbsp;&nbsp;&nbsp; 6.8450000&nbsp;&nbsp;&nbsp; 5.= 7730000&nbsp;&nbsp;&nbsp; 5.0000000<br>
O&nbsp;&nbsp;&nbsp; 8.2280000&nbsp;&nbsp;&nbsp; 6.3= 520000&nbsp;&nbsp;&nbsp; 5.0000000<br>
C&nbsp;&nbsp;&nbsp; 9.2930000&nbsp;&nbsp;&nbsp; 6.8= 220000&nbsp;&nbsp;&nbsp; 5.0000000<br>
O&nbsp;&nbsp; 10.3230000&nbsp;&nbsp;&nbsp; 7.2770000&am= p;nbsp;&nbsp;&nbsp; 5.0000000<br>
$end<br>
<br>
$rem<br>
BASIS&nbsp; =3D&nbsp; 6-31G*<br>
GUI&nbsp; =3D&nbsp; 0<br>
METHOD&nbsp; =3D&nbsp; hf<br>
SCF_ALGORITHM&nbsp; =3D&nbsp; RCA_DIIS<br>
SYMMETRY&nbsp; =3D&nbsp; off<br>
SYM_IGNORE&nbsp; =3D&nbsp; true<br>
$end<br>
<br>
<br>
--------------------------------------------------------------<br> &nbsp;----------------------------------------------------------------&= lt;br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&= nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Standard Nuclear Orientation = (Angstroms)<br>
&nbsp;&nbsp;&nbsp; I&nbsp;&nbsp;&nbsp;&nbsp; At= om&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&am= p;nbsp;&nbsp;&nbsp; X&nbsp;&nbsp;&nbsp;&nbsp;&n= bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&= amp;nbsp;&nbsp;&nbsp; Y&nbsp;&nbsp;&nbsp;&nbsp;&= ;nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp= ;&nbsp;&nbsp;&nbsp; Z<br>
&nbsp;----------------------------------------------------------------&= lt;br>
&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp;&nbsp;&am= p;nbsp; Fe&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 6.8450000000&a= mp;nbsp;&nbsp;&nbsp;&nbsp; 5.7730000000&nbsp;&nbsp;&= ;nbsp;&nbsp; 5.0000000000<br>
&nbsp;&nbsp;&nbsp; 2&nbsp;&nbsp;&nbsp;&nbsp;&am= p;nbsp; O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 8.228= 0000000&nbsp;&nbsp;&nbsp;&nbsp; 6.3520000000&nbsp;&= nbsp;&nbsp;&nbsp; 5.0000000000<br>
&nbsp;&nbsp;&nbsp; 3&nbsp;&nbsp;&nbsp;&nbsp;&am= p;nbsp; C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 9.293= 0000000&nbsp;&nbsp;&nbsp;&nbsp; 6.8220000000&nbsp;&= nbsp;&nbsp;&nbsp; 5.0000000000<br>
&nbsp;&nbsp;&nbsp; 4&nbsp;&nbsp;&nbsp;&nbsp;&am= p;nbsp; O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 10.3230000000&a= mp;nbsp;&nbsp;&nbsp;&nbsp; 7.2770000000&nbsp;&nbsp;&= ;nbsp;&nbsp; 5.0000000000<br>
&nbsp;----------------------------------------------------------------&= lt;br>
&nbsp;Nuclear Repulsion Energy =3D&nbsp;&nbsp;&nbsp;&nb= sp;&nbsp;&nbsp;&nbsp;&nbsp; 192.62282393 hartrees<br>=
&nbsp;There are&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n= bsp; 24 alpha and&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs= p; 24 beta electrons<br>
&nbsp;Requested basis set is 6-31G(d)<br>
&nbsp;There are 20 shells and 81 basis functions<br>
<br>
&nbsp;Total QAlloc Memory Limit&nbsp;&nbsp; 8000 MB<br> &nbsp;Mega-Array Size&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;= &nbsp; 188 MB<br>
&nbsp;MEM_STATIC part&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;= &nbsp; 192 MB<br>
<br>
<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&= nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;= &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Dist= ance Matrix (Angstroms)<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&= nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Fe(&nbsp; 1)&nbsp;&am= p;nbsp; O (&nbsp; 2)&nbsp;&nbsp; C (&nbsp; 3)<br>
&nbsp;&nbsp; O (&nbsp; 2)&nbsp; 1.499310<br>
&nbsp;&nbsp; C (&nbsp; 3)&nbsp; 2.663288&nbsp; 1.164098= <br>
&nbsp;&nbsp; O (&nbsp; 4)&nbsp; 3.789261&nbsp; 2.290120= &nbsp; 1.126022<br>
&nbsp;<br>
&nbsp;A cutoff of&nbsp; 1.0D-09 yielded&nbsp;&nbsp;&nbs= p; 191 shell pairs<br>
&nbsp;There are&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3294 = function pairs (&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3552 Car= tesian)<br>
&nbsp;Smallest overlap matrix eigenvalue =3D 1.75E-03<br>
<br>
&nbsp;Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-02<br>=
<br>
&nbsp;Standard Electronic Orientation quadrupole field applied<br>= ;
&nbsp;Nucleus-field energy&nbsp;&nbsp;&nbsp;&nbsp; =3D&= amp;nbsp;&nbsp;&nbsp;&nbsp; 0.0000000118 hartrees<br>
&nbsp;Guess from superposition of atomic densities<br>
&nbsp;Warning:&nbsp; Energy on first SCF cycle will be non-variatio= nal<br>
&nbsp;SAD guess density has 48.003892 electrons<br>
&nbsp;A restricted Hartree-Fock SCF calculation will be<br>
&nbsp;performed using Relaxed Constraint Minimization + Pulay DIIS<b= r>
&nbsp;SCF converges when DIIS error is below 1.0E-05<br>
&nbsp;---------------------------------------<br>
&nbsp; Cycle&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp= ; Energy&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb= sp;&nbsp; DIIS Error<br>
&nbsp;---------------------------------------<br>
&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp; -1449.5749591056&n= bsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.78E-01<br>
&nbsp;&nbsp;&nbsp; 2&nbsp;&nbsp; -1449.3713697120&n= bsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.41E-02<br>
&nbsp;&nbsp;&nbsp; 3&nbsp;&nbsp; -1449.4529970502&n= bsp;&nbsp;&nbsp;&nbsp;&nbsp; 7.33E-03<br>
&nbsp;&nbsp;&nbsp; 4&nbsp;&nbsp; -1449.5190522132&n= bsp;&nbsp;&nbsp;&nbsp;&nbsp; 6.62E-03<br>
&nbsp;&nbsp;&nbsp; 5&nbsp;&nbsp; -1449.5328377932&n= bsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.99E-03<br>
&nbsp;&nbsp;&nbsp; 6&nbsp;&nbsp; -1449.5500233617&n= bsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.29E-03<br>
&nbsp;&nbsp;&nbsp; 7&nbsp;&nbsp; -1449.5530641229&n= bsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.38E-03<br>
&nbsp;&nbsp;&nbsp; 8&nbsp;&nbsp; -1449.5549313665&n= bsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.02E-03<br>
&nbsp;&nbsp;&nbsp; 9&nbsp;&nbsp; -1449.5562125833&n= bsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.02E-03<br>
&nbsp;&nbsp; 10&nbsp;&nbsp; -1449.5572115152&nbsp;&= nbsp;&nbsp;&nbsp;&nbsp; 8.17E-04 Done RCA. Switching to DIIS<= ;br>
&nbsp;&nbsp; 11&nbsp;&nbsp; -1449.5580420041&nbsp;&= nbsp;&nbsp;&nbsp;&nbsp; 7.72E-04<br>
&nbsp;&nbsp; 12&nbsp;&nbsp; -1449.5637817188&nbsp;&= nbsp;&nbsp;&nbsp;&nbsp; 3.58E-04<br>
&nbsp;&nbsp; 13&nbsp;&nbsp; -1449.5646786660&nbsp;&= nbsp;&nbsp;&nbsp;&nbsp; 2.97E-04<br>
&nbsp;&nbsp; 14&nbsp;&nbsp; -1449.5676875620&nbsp;&= nbsp;&nbsp;&nbsp;&nbsp; 2.82E-04<br>
&nbsp;&nbsp; 15&nbsp;&nbsp; -1449.5686513518&nbsp;&= nbsp;&nbsp;&nbsp;&nbsp; 1.70E-04<br>
&nbsp;&nbsp; 16&nbsp;&nbsp; -1449.5696656571&nbsp;&= nbsp;&nbsp;&nbsp;&nbsp; 1.05E-04<br>
&nbsp;&nbsp; 17&nbsp;&nbsp; -1449.5697412112&nbsp;&= nbsp;&nbsp;&nbsp;&nbsp; 5.86E-05<br>
&nbsp;&nbsp; 18&nbsp;&nbsp; -1449.5697510767&nbsp;&= nbsp;&nbsp;&nbsp;&nbsp; 4.88E-05<br>
&nbsp;&nbsp; 19&nbsp;&nbsp; -1449.5697521915&nbsp;&= nbsp;&nbsp;&nbsp;&nbsp; 3.43E-05<br>
&nbsp;&nbsp; 20&nbsp;&nbsp; -1449.5697532831&nbsp;&= nbsp;&nbsp;&nbsp;&nbsp; 1.50E-05<br>
&nbsp;&nbsp; 21&nbsp;&nbsp; -1449.5697534963&nbsp;&= nbsp;&nbsp;&nbsp;&nbsp; 7.62E-06 Convergence criterion met<b= r>
&nbsp;---------------------------------------<br>
&nbsp;SCF time:&nbsp; CPU 2.69 s&nbsp; wall 2.70 s<br> &nbsp;SCF&nbsp;&nbsp; energy in the final basis set =3D -1449.5= 6975350<br>
&nbsp;Total energy in the final basis set =3D -1449.56975350<br><= br> &nbsp;<br>
&nbsp;--------------------------------------------------------------<= ;br>
&nbsp;<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&= nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;= &nbsp;&nbsp;&nbsp;&nbsp; Orbital Energies (a.u.)<br><= br> &nbsp;--------------------------------------------------------------<= ;br>
&nbsp;<br>
&nbsp;Alpha MOs<br>
&nbsp;-- Occupied --<br>
******** -31.8899 -27.3716 -27.3716 -27.3670 -20.7412 -20.7302 -11.5432<= br>
&nbsp;-4.1189&nbsp; -2.7182&nbsp; -2.6901&nbsp; -2.6901&= ;nbsp; -1.6251&nbsp; -1.5727&nbsp; -0.9597&nbsp; -0.8258<br&= gt;
&nbsp;-0.8155&nbsp; -0.8155&nbsp; -0.6601&nbsp; -0.6601&= ;nbsp; -0.5189&nbsp; -0.4709&nbsp; -0.4708&nbsp; -0.2090<br&= gt;
&nbsp;-- Virtual --<br>
&nbsp; 0.0632&nbsp;&nbsp; 0.0633&nbsp;&nbsp; 0.0647&= ;nbsp;&nbsp; 0.1549&nbsp;&nbsp; 0.1549&nbsp;&nbsp; 0.16= 91&nbsp;&nbsp; 0.2661&nbsp;&nbsp; 0.2776<br>
&nbsp; 0.3671&nbsp;&nbsp; 0.4887&nbsp;&nbsp; 0.5029&= ;nbsp;&nbsp; 0.5031&nbsp;&nbsp; 0.6284&nbsp;&nbsp; 0.62= 84&nbsp;&nbsp; 0.7651&nbsp;&nbsp; 0.8759<br>
&nbsp; 0.9346&nbsp;&nbsp; 1.1229&nbsp;&nbsp; 1.1229&= ;nbsp;&nbsp; 1.1962&nbsp;&nbsp; 1.3335&nbsp;&nbsp; 1.33= 36&nbsp;&nbsp; 1.3537&nbsp;&nbsp; 1.5480<br>
&nbsp; 1.5522&nbsp;&nbsp; 1.5639&nbsp;&nbsp; 1.5646&= ;nbsp;&nbsp; 1.6110&nbsp;&nbsp; 1.6500&nbsp;&nbsp; 1.76= 20&nbsp;&nbsp; 1.8336&nbsp;&nbsp; 1.9496<br>
&nbsp; 1.9998&nbsp;&nbsp; 2.0535&nbsp;&nbsp; 2.0627&= ;nbsp;&nbsp; 2.0628&nbsp;&nbsp; 2.2488&nbsp;&nbsp; 2.25= 27&nbsp;&nbsp; 2.2815&nbsp;&nbsp; 2.2816<br>
&nbsp; 2.3696&nbsp;&nbsp; 2.5570&nbsp;&nbsp; 2.5570&= ;nbsp;&nbsp; 2.6253&nbsp;&nbsp; 2.6389&nbsp;&nbsp; 2.86= 36&nbsp;&nbsp; 2.8640&nbsp;&nbsp; 2.9186<br>
&nbsp; 3.2209&nbsp;&nbsp; 3.3958&nbsp;&nbsp; 3.6670&= ;nbsp;&nbsp; 3.6688&nbsp;&nbsp; 3.7255&nbsp;&nbsp; 4.24= 59&nbsp;&nbsp; 4.8480&nbsp;&nbsp; 5.2516<br>
&nbsp;21.1703<br>
&nbsp;--------------------------------------------------------------<= ;br>
&nbsp;<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&= nbsp;&nbsp; Ground-State Mulliken Net Atomic Charges<br>
<br>
&nbsp;&nbsp;&nbsp;&nbsp; Atom&nbsp;&nbsp;&nbsp;= &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&= nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Charge (a.u.)<br= >
&nbsp; ----------------------------------------<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1 Fe&nbsp;&nbsp;= &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&= nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;= &nbsp; -0.222654<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2 O&nbsp;&nbsp;&= amp;nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n= bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&= amp;nbsp;&nbsp; -0.403284<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3 C&nbsp;&nbsp;&= amp;nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n= bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&= amp;nbsp;&nbsp;&nbsp; 0.984343<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4 O&nbsp;&nbsp;&= amp;nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n= bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&= amp;nbsp;&nbsp; -0.358406<br>
&nbsp; ----------------------------------------<br>
&nbsp; Sum of atomic charges =3D&nbsp;&nbsp;&nbsp;&nbsp= ; 0.000000<br>
<br>
&nbsp;-----------------------------------------------------------------= <br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&= nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;= &nbsp;&nbsp;&nbsp;&nbsp; Cartesian Multipole Moments<br&= gt;
&nbsp;-----------------------------------------------------------------= <br>
&nbsp;&nbsp;&nbsp; Charge (ESU x 10^10)<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&= nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;= &nbsp; 0.0000<br>
&nbsp;&nbsp;&nbsp; Dipole Moment (Debye)<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&= nbsp; X&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3.3989&= amp;nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Y&nbsp;&nbsp;&= ;nbsp;&nbsp;&nbsp;&nbsp; 1.4188&nbsp;&nbsp;&nbsp;&a= mp;nbsp;&nbsp; Z&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&= nbsp; 0.0000<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Tot&nbsp;&= amp;nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3.6832<br>
&nbsp;&nbsp;&nbsp; Quadrupole Moments (Debye-Ang)<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; XX&a= mp;nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 15.5988&nbsp;&nbsp= ;&nbsp;&nbsp; XY&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 31.0045&nbsp;&nbsp;&nbsp;&nbsp; YY&nbsp;&nbsp;&= nbsp;&nbsp; -17.8980<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; XZ&a= mp;nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 16.9945&nbsp;&nbsp= ;&nbsp;&nbsp; YZ&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&= amp;nbsp; 7.0942&nbsp;&nbsp;&nbsp;&nbsp; ZZ&nbsp;&n= bsp;&nbsp;&nbsp; -34.9689<br>
&nbsp;&nbsp;&nbsp; Octopole Moments (Debye-Ang^2)<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; XXX&nbsp;&= amp;nbsp;&nbsp; -267.0109&nbsp;&nbsp;&nbsp; XXY&nbsp;&a= mp;nbsp;&nbsp;&nbsp; 160.5685&nbsp;&nbsp;&nbsp; XYY&= ;nbsp;&nbsp;&nbsp;&nbsp; -25.1527<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; YYY&nbsp;&= amp;nbsp;&nbsp; -495.5337&nbsp;&nbsp;&nbsp; XXZ&nbsp;&a= mp;nbsp;&nbsp;&nbsp;&nbsp; 77.9939&nbsp;&nbsp;&nbsp= ; XYZ&nbsp;&nbsp;&nbsp;&nbsp; 155.0226<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; YYZ&nbsp;&= amp;nbsp;&nbsp;&nbsp; -89.4899&nbsp;&nbsp;&nbsp; XZZ&am= p;nbsp;&nbsp;&nbsp; -187.5355&nbsp;&nbsp;&nbsp; YZZ&= ;nbsp;&nbsp;&nbsp; -180.6618<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ZZZ&nbsp;&= amp;nbsp;&nbsp; -524.5329<br>
&nbsp;&nbsp;&nbsp; Hexadecapole Moments (Debye-Ang^3)<br>=
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; XXXX&nbsp;&nbsp;= -8056.3167&nbsp;&nbsp; XXXY&nbsp;&nbsp; -1397.9158&nbs= p;&nbsp; XXYY&nbsp;&nbsp;&nbsp; -905.4319<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; XYYY&nbsp;&nbsp;= -3309.1514&nbsp;&nbsp; YYYY&nbsp;&nbsp; -6949.2929&nbs= p;&nbsp; XXXZ&nbsp;&nbsp; -1335.0546<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; XXYZ&nbsp;&nbsp;= &nbsp;&nbsp; 802.8426&nbsp;&nbsp; XYYZ&nbsp;&nbsp;&= amp;nbsp; -125.7634&nbsp;&nbsp; YYYZ&nbsp;&nbsp; -2477.6684= <br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; XXZZ&nbsp;&nbsp;= -1819.3690&nbsp;&nbsp; XYZZ&nbsp;&nbsp;&nbsp; -935.948= 0&nbsp;&nbsp; YYZZ&nbsp;&nbsp; -1818.3408<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; XZZZ&nbsp;&nbsp;= -3662.7585&nbsp;&nbsp; YZZZ&nbsp;&nbsp; -3064.6358&nbs= p;&nbsp; ZZZZ&nbsp;&nbsp; -5315.2547<br>
&nbsp;-----------------------------------------------------------------= <br>
&nbsp;Total job time:&nbsp; 2.80s(wall), 2.75s(cpu) <br>
&nbsp;Sat Mar 11 22:08:14 2023<br>
<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ****= *********************************************************<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; *&am= p;nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs= p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&am= p;nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs= p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&am= p;nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs= p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&am= p;nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs= p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; *<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; *&am= p;nbsp; Thank you very much for using Q-Chem.&nbsp; Have a nice day.&am= p;nbsp; *<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; *&am= p;nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs= p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&am= p;nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs= p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&am= p;nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs= p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&am= p;nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs= p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; *<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ****= *********************************************************<br>
<br>
<br>
<br>
Running Job 2 of 3 Fe2_CO2.inp<br>
qchem Fe2_CO2.inp_19026.1 /home/phung/Downloads/Quantum/chemistry/qchem_scr= atch/qchem19026/ 0<br>
/home/phung/Downloads/Quantum/chemistry/qchem/exe/qcprog.exe_s Fe2_CO2.inp_= 19026.1 /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026/&l= t;br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&= nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;= &nbsp;&nbsp; Welcome to Q-Chem<br>
&nbsp;&nbsp;&nbsp;&nbsp; A Quantum Leap Into The Future Of = Chemistry<br>
<br>
<br>
&nbsp;Q-Chem 6.0, Q-Chem, Inc., Pleasanton, CA (2022)<br>
<br>
&nbsp;E. Epifanovsky,&nbsp; A. T. B. Gilbert,&nbsp; Xintian Fen= g,&nbsp; Joonho Lee,&nbsp; Yuezhi Mao,&nbsp; <br>
&nbsp;N. Mardirossian,&nbsp; P. Pokhilko,&nbsp; A. White,&n= bsp; M. Wormit,&nbsp; M. P. Coons,&nbsp; <br>
&nbsp;A. L. Dempwolff,&nbsp; Zhengting Gan,&nbsp; D. Hait,&= nbsp; P. R. Horn,&nbsp; L. D. Jacobson,&nbsp; <br>
&nbsp;I. Kaliman,&nbsp; J. Kussmann,&nbsp; A. W. Lange,&nbs= p; Ka Un Lao,&nbsp; D. S. Levine,&nbsp; Jie Liu,&nbsp; <br&g= t;
&nbsp;S. C. McKenzie,&nbsp; A. F. Morrison,&nbsp; K. Nanda,&= ;nbsp; F. Plasser,&nbsp; D. R. Rehn,&nbsp; <br>
&nbsp;M. L. Vidal,&nbsp; Zhi-Qiang You,&nbsp; Ying Zhu,&nbs= p; B. Alam,&nbsp; B. Albrecht,&nbsp; <br>
&nbsp;A. Aldossary,&nbsp; E. Alguire,&nbsp; J. H. Andersen,&= ;nbsp; V. Athavale,&nbsp; D. Barton,&nbsp; <br>
&nbsp;K. Begam,&nbsp; A. Behn,&nbsp; N. Bellonzi,&nbsp; Y. = A. Bernard,&nbsp; E. J. Berquist,&nbsp; <br>
&nbsp;H. Burton,&nbsp; A. Carreras,&nbsp; K. Carter-Fenk,&n= bsp; Romit Chakraborty,&nbsp; <br>
&nbsp;Chandrima Chakravarty,&nbsp; Junhan Chen,&nbsp; A. D. Chi= en,&nbsp; K. D. Closser,&nbsp; <br>
&nbsp;V. Cofer-Shabica,&nbsp; L. Cunha,&nbsp; S. Dasgupta,&= nbsp; Jia Deng,&nbsp; M. de Wergifosse,&nbsp; <br>
&nbsp;M. Diedenhofen,&nbsp; Hainam Do,&nbsp; S. Ehlert,&nbs= p; Po-Tung Fang,&nbsp; S. Fatehi,&nbsp; <br>
&nbsp;Qingguo Feng,&nbsp; T. Friedhoff,&nbsp; B. Ganoe,&nbs= p; J. Gayvert,&nbsp; Qinghui Ge,&nbsp; <br>
&nbsp;G. Gidofalvi,&nbsp; M. Goldey,&nbsp; J. Gomes,&nbsp; = C. Gonzalez-Espinoza,&nbsp; S. Gulania,&nbsp; <br>
&nbsp;A. Gunina,&nbsp; J. A. Gyamfi,&nbsp; M. W. D. Hanson-Hein= e,&nbsp; P. H. P. Harbach,&nbsp; <br>
&nbsp;A. W. Hauser,&nbsp; M. F. Herbst,&nbsp; M. Hernandez Vera= ,&nbsp; M. Hodecker,&nbsp; <br>
&nbsp;Z. C. Holden,&nbsp; S. Houck,&nbsp; Xunkun Huang,&nbs= p; Kerwin Hui,&nbsp; B. C. Huynh,&nbsp; <br>
&nbsp;K. Ikeda,&nbsp; M. Ivanov,&nbsp; Hyunjun Ji,&nbsp; Zu= xin Jin,&nbsp; Hanjie Jiang,&nbsp; B. Kaduk,&nbsp; <br> &nbsp;S. Kaehler,&nbsp; R. Kang,&nbsp; K. Khistyaev,&nbsp; = Jaehoon Kim,&nbsp; Yongbin Kim,&nbsp; <br>
&nbsp;P. Klunzinger,&nbsp; Z. Koczor-Benda,&nbsp; Joong Hoon Ko= h,&nbsp; D. Kosenkov,&nbsp; <br>
&nbsp;Saikiran Kotaru,&nbsp; L. Koulias,&nbsp; T. Kowalczyk,&am= p;nbsp; C. M. Krauter,&nbsp; K. Kue,&nbsp; <br>
&nbsp;A. Kunitsa,&nbsp; T. Kus,&nbsp; A. Landau,&nbsp; K. V= . Lawler,&nbsp; D. Lefrancois,&nbsp; S. Lehtola,&nbsp; <br&g= t;
&nbsp;Rain Li,&nbsp; Shaozhi Li,&nbsp; Yi-Pei Li,&nbsp; Jia= shu Liang,&nbsp; M. Liebenthal,&nbsp; <br>
&nbsp;Hung-Hsuan Lin,&nbsp; You-Sheng Lin,&nbsp; Fenglai Liu,&a= mp;nbsp; Kuan-Yu Liu,&nbsp; <br>
&nbsp;M. Loipersberger,&nbsp; A. Luenser,&nbsp; C. Malbon,&= nbsp; A. Manjanath,&nbsp; P. Manohar,&nbsp; <br>
&nbsp;E. Mansoor,&nbsp; S. F. Manzer,&nbsp; Shan-Ping Mao,&= nbsp; A. V. Marenich,&nbsp; T. Markovich,&nbsp; <br>
&nbsp;S. Mason,&nbsp; F. Matz,&nbsp; S. A. Maurer,&nbsp; P.= F. McLaughlin,&nbsp; M. F. S. J. Menger,&nbsp; <br>
&nbsp;J.-M. Mewes,&nbsp; S. A. Mewes,&nbsp; P. Morgante,&nb= sp; Mohammad Mostafanejad,&nbsp; <br>
&nbsp;J. W. Mullinax,&nbsp; K. J. Oosterbaan,&nbsp; G. Paran,&a= mp;nbsp; V. Parravicini,&nbsp; <br>
&nbsp;Alexander C. Paul,&nbsp; Suranjan K. Paul,&nbsp; F. Pavos= evic,&nbsp; Zheng Pei,&nbsp; S. Prager,&nbsp; <br>
&nbsp;E. I. Proynov,&nbsp; E. Ramos,&nbsp; B. Rana,&nbsp; A= . E. Rask,&nbsp; A. Rettig,&nbsp; R. M. Richard,&nbsp; <br&g= t;
&nbsp;F. Rob,&nbsp; E. Rossomme,&nbsp; T. Scheele,&nbsp; M.= Scheurer,&nbsp; M. Schneider,&nbsp; <br>
&nbsp;P. E. Schneider,&nbsp; N. Sergueev,&nbsp; S. M. Sharada,&= amp;nbsp; Hengyuan Shen,&nbsp; <br>
&nbsp;W. Skomorowski,&nbsp; D. W. Small,&nbsp; C. J. Stein,&= ;nbsp; Yingli Su,&nbsp; Yu-Chuan Su,&nbsp; <br>
&nbsp;E. J. Sundstrom,&nbsp; Zhen Tao,&nbsp; J. Thirman,&nb= sp; Hung-Yi Tsai,&nbsp; T. Tsuchimochi,&nbsp; <br>
&nbsp;N. M. Tubman,&nbsp; C. Utku,&nbsp; S. P. Veccham,&nbs= p; O. Vydrov,&nbsp; J. Wenzel,&nbsp; <br>
&nbsp;Jonathan Wong,&nbsp; J. Witte,&nbsp; A. Yamada,&nbsp;= Chou-Hsun Yang,&nbsp; Kun Yao,&nbsp; <br>
&nbsp;S. Yeganeh,&nbsp; S. R. Yost,&nbsp; A. Zech,&nbsp; F.= Zeller,&nbsp; Igor Ying Zhang,&nbsp; <br>
&nbsp;Xing Zhang,&nbsp; Yu Zhang,&nbsp; D. Zuev,&nbsp; A. A= spuru-Guzik,&nbsp; A. T. Bell,&nbsp; <br>
&nbsp;N. A. Besley,&nbsp; K. B. Bravaya,&nbsp; B. R. Brooks,&am= p;nbsp; D. Casanova,&nbsp; Jeng-Da Chai,&nbsp; <br>
&nbsp;Hsing-Ta Chen,&nbsp; S. Coriani,&nbsp; C. J. Cramer,&= nbsp; A. E. DePrince, III,&nbsp; <br>
&nbsp;R. A. DiStasio Jr.,&nbsp; A. Dreuw,&nbsp; B. D. Dunietz,&= amp;nbsp; T. R. Furlani,&nbsp; <br>
&nbsp;W. A. Goddard III,&nbsp; S. Grimme,&nbsp; S. Hammes-Schif= fer,&nbsp; T. Head-Gordon,&nbsp; <br>
&nbsp;W. J. Hehre,&nbsp; Chao-Ping Hsu,&nbsp; T.-C. Jagau,&= nbsp; Yousung Jung,&nbsp; A. Klamt,&nbsp; <br>
&nbsp;Jing Kong,&nbsp; D. S. Lambrecht,&nbsp; Xiangyuan Li,&= ;nbsp; WanZhen Liang,&nbsp; N. J. Mayhall,&nbsp; <br>
&nbsp;C. W. McCurdy,&nbsp; J. B. Neaton,&nbsp; T. Neudecker,&am= p;nbsp; C. Ochsenfeld,&nbsp; <br>
&nbsp;J. A. Parkhill,&nbsp; R. Peverati,&nbsp; V. A. Rassolov,&= amp;nbsp; Haisheng Ren,&nbsp; Yihan Shao,&nbsp; <br>
&nbsp;L. V. Slipchenko,&nbsp; R. P. Steele,&nbsp; J. E. Subotni= k,&nbsp; A. J. W. Thom,&nbsp; <br>
&nbsp;A. Tkatchenko,&nbsp; D. G. Truhlar,&nbsp; T. Van Voorhis,= &nbsp; Fan Wang,&nbsp; <br>
&nbsp;T. A. Wesolowski,&nbsp; K. B. Whaley,&nbsp; H. L. Woodcoc= k III,&nbsp; P. M. Zimmerman,&nbsp; <br>
&nbsp;S. Faraji,&nbsp; P. M. W. Gill,&nbsp; M. Head-Gordon,&= ;nbsp; J. M. Herbert,&nbsp; A. I. Krylov<br>
<br>
&nbsp;Contributors to earlier versions of Q-Chem not listed above: <= br>
&nbsp;R. D. Adamson,&nbsp; B. Austin,&nbsp; R. Baer,&nbsp; = J. Baker,&nbsp; G. J. O. Beran,&nbsp; <br>
&nbsp;K. Brandhorst,&nbsp; S. T. Brown,&nbsp; E. F. C. Byrd,&am= p;nbsp; Arup K. Chakraborty,&nbsp; <br>
&nbsp;G. K. L. Chan,&nbsp; Chun-Min Chang,&nbsp; Yunqing Chen,&= amp;nbsp; C.-L. Cheng,&nbsp; <br>
&nbsp;Siu Hung Chien,&nbsp; D. M. Chipman,&nbsp; D. L. Crittend= en,&nbsp; H. Dachsel,&nbsp; <br>
&nbsp;R. J. Doerksen,&nbsp; A. D. Dutoi,&nbsp; R. G. Edgar,&= ;nbsp; J. Fosso-Tande,&nbsp; <br>
&nbsp;L. Fusti-Molnar,&nbsp; D. Ghosh,&nbsp; A. Ghysels,&nb= sp; A. Golubeva-Zadorozhnaya,&nbsp; <br>
&nbsp;J. Gonthier,&nbsp; M. S. Gordon,&nbsp; S. R. Gwaltney,&am= p;nbsp; G. Hawkins,&nbsp; J. E. Herr,&nbsp; <br>
&nbsp;A. Heyden,&nbsp; S. Hirata,&nbsp; E. G. Hohenstein,&n= bsp; G. Kedziora,&nbsp; F. J. Keil,&nbsp; <br>
&nbsp;C. Kelley,&nbsp; Jihan Kim,&nbsp; R. A. King,&nbsp; R= . Z. Khaliullin,&nbsp; P. P. Korambath,&nbsp; <br>
&nbsp;W. Kurlancheek,&nbsp; A. Laurent,&nbsp; A. M. Lee,&nb= sp; M. S. Lee,&nbsp; S. V. Levchenko,&nbsp; <br>
&nbsp;Ching Yeh Lin,&nbsp; D. Liotard,&nbsp; E. Livshits,&n= bsp; R. C. Lochan,&nbsp; I. Lotan,&nbsp; <br>
&nbsp;L. A. Martinez-Martinez,&nbsp; P. E. Maslen,&nbsp; N. Nai= r,&nbsp; D. P. O'Neill,&nbsp; <br>
&nbsp;D. Neuhauser,&nbsp; E. Neuscamman,&nbsp; C. M. Oana,&= nbsp; R. Olivares-Amaya,&nbsp; R. Olson,&nbsp; <br>
&nbsp;T. M. Perrine,&nbsp; B. Peters,&nbsp; P. A. Pieniazek,&am= p;nbsp; A. Prociuk,&nbsp; Y. M. Rhee,&nbsp; <br>
&nbsp;J. Ritchie,&nbsp; M. A. Rohrdanz,&nbsp; E. Rosta,&nbs= p; N. J. Russ,&nbsp; H. F. Schaefer III,&nbsp; <br>
&nbsp;M. W. Schmidt,&nbsp; N. E. Schultz,&nbsp; S. Sharma,&= nbsp; N. Shenvi,&nbsp; C. D. Sherrill,&nbsp; <br>
&nbsp;A. C. Simmonett,&nbsp; A. Sodt,&nbsp; T. Stein,&nbsp;= D. Stuck,&nbsp; K. S. Thanthiriwatte,&nbsp; <br>
&nbsp;V. Vanovschi,&nbsp; L. Vogt,&nbsp; Tao Wang,&nbsp; A.= Warshel,&nbsp; M. A. Watson,&nbsp; <br>
&nbsp;C. F. Williams,&nbsp; Q. Wu,&nbsp; X. Xu,&nbsp; Jun Y= ang,&nbsp; W. Zhang,&nbsp; Yan Zhao<br>
<br>
&nbsp;&nbsp; Please cite Q-Chem as follows:<br>
&nbsp; &quot;Software for the frontiers of quantum chemistry:<br= >
&nbsp;&nbsp; An overview of developments in the Q-Chem 5 package&am= p;quot;<br>
&nbsp;&nbsp; J. Chem. Phys. 155, 084801 (2021)<br>
&nbsp;&nbsp; <a href=3D"https://doi.org/= 10.1063/5.0055522" data-auth=3D"NotApplicable">https://doi.org/10.1063/5.0055522</a> (open access)&= lt;br>
<br>
&nbsp;Q-Chem 6.0.2 for Intel X86 EM64T Linux<br>
<br>
&nbsp;Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour).&l= t;br>
&nbsp;<a href=3D"http://arma.sourceforge.net/" data-auth=3D"NotApplicable">http://arma= .sourceforge.net/</a><br>
<br>
&nbsp;Q-Chem begins on Sat Mar 11 22:08:14 2023&nbsp; <br> <br>
&nbsp;Host: <br>
0<br>
<br>
&nbsp;&nbsp;&nbsp;&nbsp; Scratch files written to /home/phu= ng/Downloads/Quantum/chemistry/qchem_scratch/qchem19026//<br>
&nbsp;Dec722 |scratch|qcdevops|jenkins|workspace|build_RNUM JKVT&nb= sp;&nbsp; <br>
&nbsp;Processing $rem in /home/phung/Downloads/Quantum/chemistry/qchem/= config/preferences:<br>
&nbsp;Processing $rem in /home/phung/.qchemrc:<br>
<br>
&nbsp;Checking the input file for inconsistencies...&nbsp;&nbsp= ; ...done.<br>
<br>
--------------------------------------------------------------<br> User input:<br>
--------------------------------------------------------------<br> <br>
$molecule<br>
read<br>
$end<br>
<br>
$rem<br>
BASIS&nbsp; =3D&nbsp; 6-31G*<br>
CCVB_METHOD&nbsp; =3D&nbsp; 4<br>
CORRELATION&nbsp; =3D&nbsp; CCVB<br>
EXCHANGE&nbsp; =3D&nbsp; HF<br>
GVB_ORB_CONV&nbsp; =3D&nbsp; 6<br>
GVB_RESTART&nbsp; =3D&nbsp; 0<br>
METHOD&nbsp; =3D&nbsp; HF<br>
SCF_GUESS&nbsp; =3D&nbsp; read<br>
SYMMETRY&nbsp; =3D&nbsp; off<br>
SYM_IGNORE&nbsp; =3D&nbsp; true<br>
UNRESTRICTED&nbsp; =3D&nbsp; 0<br>
$end<br>
<br>
<br>
--------------------------------------------------------------<br> &nbsp;----------------------------------------------------------------&= lt;br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&= nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Standard Nuclear Orientation = (Angstroms)<br>
&nbsp;&nbsp;&nbsp; I&nbsp;&nbsp;&nbsp;&nbsp; At= om&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&am= p;nbsp;&nbsp;&nbsp; X&nbsp;&nbsp;&nbsp;&nbsp;&n= bsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&= amp;nbsp;&nbsp;&nbsp; Y&nbsp;&nbsp;&nbsp;&nbsp;&= ;nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp= ;&nbsp;&nbsp;&nbsp; Z<br>
&nbsp;----------------------------------------------------------------&= lt;br>
&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp;&nbsp;&nbsp;&am= p;nbsp; Fe&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 6.8450000000&a= mp;nbsp;&nbsp;&nbsp;&nbsp; 5.7730000000&nbsp;&nbsp;&= ;nbsp;&nbsp; 5.0000000000<br>
&nbsp;&nbsp;&nbsp; 2&nbsp;&nbsp;&nbsp;&nbsp;&am= p;nbsp; O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 8.228= 0000000&nbsp;&nbsp;&nbsp;&nbsp; 6.3520000000&nbsp;&= nbsp;&nbsp;&nbsp; 5.0000000000<br>
&nbsp;&nbsp;&nbsp; 3&nbsp;&nbsp;&nbsp;&nbsp;&am= p;nbsp; C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 9.293= 0000000&nbsp;&nbsp;&nbsp;&nbsp; 6.8220000000&nbsp;&= nbsp;&nbsp;&nbsp; 5.0000000000<br>
&nbsp;&nbsp;&nbsp; 4&nbsp;&nbsp;&nbsp;&nbsp;&am= p;nbsp; O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 10.3230000000&a= mp;nbsp;&nbsp;&nbsp;&nbsp; 7.2770000000&nbsp;&nbsp;&= ;nbsp;&nbsp; 5.0000000000<br>
&nbsp;----------------------------------------------------------------&= lt;br>
&nbsp;Nuclear Repulsion Energy =3D&nbsp;&nbsp;&nbsp;&nb= sp;&nbsp;&nbsp;&nbsp;&nbsp; 192.62282393 hartrees<br>=
&nbsp;There are&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&n= bsp; 24 alpha and&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs= p; 24 beta electrons<br>
&nbsp;Requested basis set is 6-31G(d)<br>
&nbsp;There are 20 shells and 81 basis functions<br>
<br>
&nbsp;Total QAlloc Memory Limit&nbsp;&nbsp; 8000 MB<br> &nbsp;Mega-Array Size&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;= &nbsp; 188 MB<br>
&nbsp;MEM_STATIC part&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;= &nbsp; 192 MB<br>
<br>
<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&= nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;= &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Dist= ance Matrix (Angstroms)<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&= nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Fe(&nbsp; 1)&nbsp;&am= p;nbsp; O (&nbsp; 2)&nbsp;&nbsp; C (&nbsp; 3)<br>
&nbsp;&nbsp; O (&nbsp; 2)&nbsp; 1.499310<br>
&nbsp;&nbsp; C (&nbsp; 3)&nbsp; 2.663288&nbsp; 1.164098= <br>
&nbsp;&nbsp; O (&nbsp; 4)&nbsp; 3.789261&nbsp; 2.290120= &nbsp; 1.126022<br>
&nbsp;<br>
&nbsp;A cutoff of&nbsp; 1.0D-12 yielded&nbsp;&nbsp;&nbs= p; 196 shell pairs<br>
&nbsp;There are&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3372 = function pairs (&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3642 Car= tesian)<br>
&nbsp;Smallest overlap matrix eigenvalue =3D 1.75E-03<br>
<br>
&nbsp;Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-02<br>=
<br>
&nbsp;Standard Electronic Orientation quadrupole field applied<br>= ;
&nbsp;Nucleus-field energy&nbsp;&nbsp;&nbsp;&nbsp; =3D&= amp;nbsp;&nbsp;&nbsp;&nbsp; 0.0000000118 hartrees<br>
&nbsp;Guess MOs from SCF MO coefficient file<br>
<br>
&nbsp;-----------------------------------------------------------------= ------<br>
&nbsp; General SCF calculation program by<br>
&nbsp; Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec Whi= te,<br>
&nbsp; David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,&l= t;br>
&nbsp; Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,<= ;br>
&nbsp; Bang C. Huynh<br>
&nbsp;-----------------------------------------------------------------= ------<br>
&nbsp;Hartree-Fock<br>
&nbsp;A restricted SCF calculation will be<br>
&nbsp;performed using DIIS<br>
&nbsp;SCF converges when DIIS error is below 1.0e-08<br>
&nbsp;---------------------------------------<br>
&nbsp; Cycle&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp= ; Energy&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nb= sp;&nbsp; DIIS error<br>
&nbsp;---------------------------------------<br>
&nbsp;&nbsp;&nbsp; 1&nbsp;&nbsp; -1449.5697535852&n= bsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.63e-06&nbsp; <br><= br> &nbsp;&nbsp;&nbsp; 2&nbsp;&nbsp; -1449.5697535929&n= bsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.54e-06&nbsp; <br><= br> &nbsp;&nbsp;&nbsp; 3&nbsp;&nbsp; -1449.5697535955&n= bsp;&nbsp;&nbsp;&nbsp;&nbsp; 7.15e-07&nbsp; <br><= br> &nbsp;&nbsp;&nbsp; 4&nbsp;&nbsp; -1449.5697535974&n= bsp;&nbsp;&nbsp;&nbsp;&nbsp; 3.33e-07&nbsp; <br><= br> &nbsp;&nbsp;&nbsp; 5&nbsp;&nbsp; -1449.5697535982&n= bsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.74e-07&nbsp; <br><= br> &nbsp;&nbsp;&nbsp; 6&nbsp;&nbsp; -1449.5697535983&n= bsp;&nbsp;&nbsp;&nbsp;&nbsp; 8.55e-08&nbsp; <br><= br> &nbsp;&nbsp;&nbsp; 7&nbsp;&nbsp; -1449.5697535984&n= bsp;&nbsp;&nbsp;&nbsp;&nbsp; 5.48e-08&nbsp; <br><= br> &nbsp;&nbsp;&nbsp; 8&nbsp;&nbsp; -1449.5697535984&n= bsp;&nbsp;&nbsp;&nbsp;&nbsp; 4.41e-08&nbsp; <br><= br> &nbsp;&nbsp;&nbsp; 9&nbsp;&nbsp; -1449.5697535984&n= bsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.61e-08&nbsp; <br><= br> &nbsp;&nbsp; 10&nbsp;&nbsp; -1449.5697535984&nbsp;&= nbsp;&nbsp;&nbsp;&nbsp; 1.09e-08&nbsp; <br>
&nbsp;&nbsp; 11&nbsp;&nbsp; -1449.5697535984&nbsp;&= nbsp;&nbsp;&nbsp;&nbsp; 8.57e-09&nbsp; Convergence criterio= n met<br>
&nbsp;---------------------------------------<br>
&nbsp;SCF time:&nbsp;&nbsp; CPU 2.44s&nbsp; wall 3.00s <= br>
&nbsp;SCF&nbsp;&nbsp; energy in the final basis set =3D&nbs= p;&nbsp;&nbsp; -1449.5697535984<br>
&nbsp;Total energy in the final basis set =3D&nbsp;&nbsp;&n= bsp; -1449.5697535984<br>
<br>
&nbsp;Q-Chem fatal error occurred in module gvbman/ccvb/ccvb.C, line 34= :<br>
<br>
&nbsp;The number of frozen cores can't be negative<br>
<br>
<br>
&nbsp;Please submit a crash report at q-chem.com/reporter<br>
<br>
<br>
<br>
-=3D This is automatically added to each message by the mailing script =3D-= <br<br<br<br>
<br<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; <a href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message= " data-auth=3D"NotApplicable"</a><br>
<br<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; <a href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message= " data-auth=3D"NotApplicable"</a><br>
<br<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; <a href=3D"http://www.ccl.net/chemistry/sub_unsub.shtml&q= uot; data-auth=3D"NotApplicable"</a><br>
<br>
Before posting, check wait time at: <a href=3D"http://www.ccl.n= et" data-auth=3D"NotApplicable">
http://www.ccl.net</a><br>
<br>
Job: <a href=3D"http://www.ccl.net/jobs" data-aut= h=3D"NotApplicable">
--000000000000305a8605f6a8efc9--