Running Job 1 of 1 6-31+G_d/CBD_sf_cis_6_31G_d.inp qchem 6-31+G_d/CBD_sf_cis_6_31G_d.inp_46129.0 /mnt/beegfs/tmpdir/qchem46129/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_cis_6_31G_d.inp_46129.0 /mnt/beegfs/tmpdir/qchem46129/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon Contributors to earlier versions of Q-Chem not listed above: R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, C. F. Williams, Q. Wu, X. Xu, W. Zhang Please cite Q-Chem as follows: Y. Shao et al., Mol. Phys. 113, 184-215 (2015) DOI: 10.1080/00268976.2014.952696 Q-Chem 5.2.1 for Intel X86 EM64T Linux Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ Q-Chem begins on Mon Jan 25 15:54:16 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem46129// Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: MEM_TOTAL 5000 NAlpha2: 30 NElect 28 Mult 3 Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment SF-CIS $end $molecule 0 3 C -0.78248546 -0.67208001 0.00000000 C 0.78248546 -0.67208001 0.00000000 C -0.78248546 0.67208001 0.00000000 C 0.78248546 0.67208001 0.00000000 H -1.54227765 -1.43404123 -0.00000000 H 1.54227765 -1.43404123 0.00000000 H -1.54227765 1.43404123 0.00000000 H 1.54227765 1.43404123 -0.00000000 $end $rem JOBTYPE = sp METHOD = HF BASIS = 6-31+G* SCF_CONVERGENCE = 9 THRESH = 12 PURECART = 1111 MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE CIS_N_ROOTS = 20 CIS_SINGLETS = TRUE CIS_TRIPLETS = TRUE RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 0.7824854600 0.6720800100 -0.0000000000 2 C -0.7824854600 0.6720800100 0.0000000000 3 C 0.7824854600 -0.6720800100 -0.0000000000 4 C -0.7824854600 -0.6720800100 0.0000000000 5 H 1.5422776500 1.4340412300 -0.0000000000 6 H -1.5422776500 1.4340412300 0.0000000000 7 H 1.5422776500 -1.4340412300 -0.0000000000 8 H -1.5422776500 -1.4340412300 0.0000000000 ---------------------------------------------------------------- Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 98.83857161 hartrees There are 15 alpha and 13 beta electrons Q-Chem warning in module forms1/BasisType.C, line 1983: You are not using the predefined 5D/6D in this basis set. Requested basis set is 6-31+G(d) There are 28 shells and 80 basis functions Total QAlloc Memory Limit 5000 MB Mega-Array Size 188 MB MEM_STATIC part 192 MB Distance Matrix (Angstroms) C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) C ( 2) 1.564971 C ( 3) 1.344160 2.062983 C ( 4) 2.062983 1.344160 1.564971 H ( 5) 1.076043 2.446448 2.238980 3.136920 H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 H ( 7) H ( 8) 3.084555 A cutoff of 1.0D-12 yielded 406 shell pairs There are 3352 function pairs ( 3702 Cartesian) Smallest overlap matrix eigenvalue = 2.41E-05 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000022 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 28.000000 electrons ----------------------------------------------------------------------- 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 unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -155.0598004125 4.24e-02 2 -153.5721137866 2.95e-03 3 -153.6143304812 7.64e-04 4 -153.6178219347 1.27e-04 5 -153.6179419896 6.30e-05 6 -153.6179732664 2.95e-05 7 -153.6179831397 9.71e-06 8 -153.6179843431 1.88e-06 9 -153.6179843879 4.04e-07 10 -153.6179843899 1.05e-07 11 -153.6179843903 2.38e-08 12 -153.6179843900 3.09e-09 13 -153.6179843903 5.70e-10 Convergence criterion met --------------------------------------- SCF time: CPU 0.88s wall 1.00s = 2.015991460 SCF energy in the final basis set = -153.6179843903 Total energy in the final basis set = -153.6179843903 Spin-flip UCIS calculation will be performed CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 20 0.027268 0.002932 2 0 20 0.013399 0.002469 3 0 20 0.005837 0.001243 4 0 20 0.006186 0.002194 5 0 20 0.003070 0.001269 6 5 15 0.002832 0.001187 7 9 11 0.000976 0.000485 8 12 8 0.000336 0.000188 9 18 2 0.000073 0.000046 10 18 2 0.000020 0.000009 11 19 1 0.000009 0.000001 12 20 0 0.000008 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -1.3467 Total energy for state 1: -153.66747429 au : 0.0812 S( 1) --> V( 3) amplitude = 0.2192 alpha S( 1) --> V( 13) amplitude = 0.1821 alpha S( 2) --> S( 1) amplitude = 0.8847 alpha S( 2) --> V( 11) amplitude = -0.3147 alpha Excited state 2: excitation energy (eV) = 0.1678 Total energy for state 2: -153.61181764 au : 2.0446 S( 1) --> S( 1) amplitude = 0.6465 alpha S( 1) --> V( 11) amplitude = -0.2537 alpha S( 2) --> V( 3) amplitude = 0.5972 alpha S( 2) --> V( 13) amplitude = 0.3853 alpha Excited state 3: excitation energy (eV) = 2.5077 Total energy for state 3: -153.52582761 au : 0.0449 S( 1) --> S( 1) amplitude = 0.6729 alpha S( 1) --> V( 11) amplitude = -0.2168 alpha S( 2) --> V( 3) amplitude = -0.6496 alpha S( 2) --> V( 13) amplitude = -0.2724 alpha Excited state 4: excitation energy (eV) = 4.0323 Total energy for state 4: -153.46979973 au : 0.0915 S( 1) --> V( 3) amplitude = 0.8012 alpha S( 1) --> V( 13) amplitude = 0.4640 alpha S( 2) --> S( 1) amplitude = -0.3382 alpha Excited state 5: excitation energy (eV) = 4.4527 Total energy for state 5: -153.45435078 au : 1.0238 S( 2) --> V( 2) amplitude = 0.9396 alpha S( 2) --> V( 10) amplitude = -0.2804 alpha Excited state 6: excitation energy (eV) = 4.4566 Total energy for state 6: -153.45420871 au : 1.0272 D( 13) --> S( 1) amplitude = 0.2064 S( 2) --> S( 2) amplitude = 0.8721 alpha S( 2) --> V( 7) amplitude = -0.2030 alpha S( 2) --> V( 14) amplitude = -0.1637 alpha S( 2) --> V( 17) amplitude = 0.3222 alpha Excited state 7: excitation energy (eV) = 4.6776 Total energy for state 7: -153.44608687 au : 1.0249 S( 2) --> V( 1) amplitude = 0.9626 alpha S( 2) --> V( 15) amplitude = -0.1813 alpha Excited state 8: excitation energy (eV) = 4.8750 Total energy for state 8: -153.43882998 au : 1.0240 D( 11) --> S( 1) amplitude = 0.5784 D( 11) --> V( 11) amplitude = -0.2431 S( 1) --> V( 5) amplitude = 0.1653 alpha S( 2) --> V( 9) amplitude = 0.4791 alpha S( 2) --> V( 19) amplitude = -0.5689 alpha Excited state 9: excitation energy (eV) = 5.1448 Total energy for state 9: -153.42891797 au : 1.0193 S( 2) --> V( 5) amplitude = 0.9730 alpha Excited state 10: excitation energy (eV) = 5.1797 Total energy for state 10: -153.42763246 au : 1.0429 D( 13) --> S( 1) amplitude = 0.8696 D( 13) --> V( 11) amplitude = -0.3017 S( 2) --> S( 2) amplitude = -0.2941 alpha Excited state 11: excitation energy (eV) = 5.4655 Total energy for state 11: -153.41713087 au : 1.0278 S( 1) --> V( 2) amplitude = 0.1697 alpha S( 2) --> V( 4) amplitude = 0.9390 alpha S( 2) --> V( 16) amplitude = 0.1961 alpha S( 2) --> V( 20) amplitude = -0.1600 alpha Excited state 12: excitation energy (eV) = 5.4926 Total energy for state 12: -153.41613479 au : 1.0217 S( 2) --> V( 2) amplitude = 0.2635 alpha S( 2) --> V( 10) amplitude = 0.9368 alpha Excited state 13: excitation energy (eV) = 5.8971 Total energy for state 13: -153.40126999 au : 1.0212 S( 2) --> V( 6) amplitude = 0.9843 alpha Excited state 14: excitation energy (eV) = 6.2785 Total energy for state 14: -153.38725375 au : 1.0262 D( 13) --> S( 1) amplitude = 0.2120 S( 2) --> S( 2) amplitude = 0.2897 alpha S( 2) --> V( 7) amplitude = 0.7769 alpha S( 2) --> V( 17) amplitude = -0.4323 alpha S( 2) --> V( 22) amplitude = 0.1843 alpha Excited state 15: excitation energy (eV) = 6.6956 Total energy for state 15: -153.37192564 au : 0.9976 S( 1) --> V( 3) amplitude = 0.1762 alpha S( 2) --> S( 1) amplitude = 0.3031 alpha S( 2) --> V( 11) amplitude = 0.9315 alpha Excited state 16: excitation energy (eV) = 6.7680 Total energy for state 16: -153.36926393 au : 1.0689 D( 12) --> S( 1) amplitude = 0.8981 D( 12) --> V( 11) amplitude = -0.3365 D( 13) --> V( 19) amplitude = -0.1762 Excited state 17: excitation energy (eV) = 6.9243 Total energy for state 17: -153.36351962 au : 1.0132 S( 2) --> V( 3) amplitude = -0.4656 alpha S( 2) --> V( 13) amplitude = 0.8590 alpha Excited state 18: excitation energy (eV) = 6.9438 Total energy for state 18: -153.36280288 au : 1.0326 S( 1) --> S( 2) amplitude = 0.6688 alpha S( 1) --> V( 7) amplitude = -0.1562 alpha S( 1) --> V( 17) amplitude = 0.1843 alpha S( 2) --> V( 8) amplitude = -0.6587 alpha Excited state 19: excitation energy (eV) = 7.0145 Total energy for state 19: -153.36020695 au : 1.0331 D( 10) --> S( 1) amplitude = -0.4670 D( 10) --> V( 11) amplitude = 0.1713 D( 13) --> V( 3) amplitude = 0.6932 D( 13) --> V( 13) amplitude = 0.4192 S( 1) --> S( 2) amplitude = 0.1552 alpha S( 2) --> V( 8) amplitude = 0.1589 alpha Excited state 20: excitation energy (eV) = 7.1625 Total energy for state 20: -153.35476624 au : 1.0325 S( 1) --> V( 2) amplitude = 0.9061 alpha S( 1) --> V( 10) amplitude = -0.2891 alpha S( 2) --> V( 4) amplitude = -0.2015 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 5.80s System time 0.00s Wall time 11.08s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -11.257 -11.257 -11.256 -11.255 -1.193 -0.951 -0.856 -0.721 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g -0.709 -0.568 -0.565 -0.552 -0.467 -0.343 -0.241 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g -- Virtual -- 0.082 0.084 0.086 0.101 0.128 0.137 0.139 0.157 4 B3u 4 B2u 5 Ag 3 B1g 2 B1u 1 Au 6 Ag 2 B2g 0.165 0.168 0.172 0.173 0.219 0.243 0.247 0.249 5 B3u 2 B3g 5 B2u 7 Ag 4 B1g 2 Au 6 B3u 6 B2u 0.288 0.318 0.346 0.385 0.405 0.423 0.494 0.516 5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g 0.767 0.783 0.887 0.889 0.892 0.893 0.925 0.966 9 Ag 8 B1g 3 B1u 10 Ag 3 B2g 9 B3u 3 B3g 3 Au 1.009 1.045 1.084 1.095 1.158 1.180 1.223 1.247 9 B2u 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u 11 B3u 12 Ag 1.285 1.430 1.492 1.526 1.535 1.601 1.765 1.830 11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g 1.878 1.900 2.033 2.194 2.313 2.321 2.380 2.562 12 B1g 13 Ag 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au 2.611 2.711 2.753 2.816 2.886 2.967 3.079 3.300 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g 3.393 15 B1g Beta MOs, Unrestricted -- Occupied -- -11.246 -11.245 -11.245 -11.244 -1.144 -0.894 -0.807 -0.696 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.694 -0.558 -0.535 -0.455 -0.378 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u -- Virtual -- 0.047 0.083 0.086 0.088 0.095 0.103 0.139 0.141 1 B2g 4 B3u 4 B2u 5 Ag 1 B3g 3 B1g 2 B1u 6 Ag 0.167 0.173 0.173 0.181 0.187 0.219 0.225 0.254 5 B3u 5 B2u 1 Au 7 Ag 2 B2g 4 B1g 2 B3g 6 B3u 0.259 0.293 0.347 0.351 0.376 0.403 0.425 0.429 6 B2u 5 B1g 7 B3u 8 Ag 2 Au 6 B1g 7 B2u 8 B3u 0.506 0.527 0.774 0.819 0.895 0.904 0.945 0.955 8 B2u 7 B1g 9 Ag 8 B1g 10 Ag 9 B3u 3 B1u 3 B2g 0.995 1.027 1.032 1.063 1.103 1.103 1.172 1.190 3 B3g 9 B2u 3 Au 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u 1.238 1.255 1.304 1.444 1.500 1.546 1.582 1.670 11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u 1.825 1.884 1.894 1.913 2.050 2.230 2.342 2.360 4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g 2.416 2.605 2.655 2.729 2.794 2.825 2.905 3.000 15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 3.096 3.308 3.402 15 B2u 14 B1g 15 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.243205 0.550599 2 C -0.243205 0.550599 3 C -0.243205 0.550599 4 C -0.243205 0.550599 5 H 0.243205 -0.050599 6 H 0.243205 -0.050599 7 H 0.243205 -0.050599 8 H 0.243205 -0.050599 -------------------------------------------------------- Sum of atomic charges = 0.000000 Sum of spin charges = 2.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) -0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0000 Z -0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -20.8207 XY 0.0000 YY -22.8336 XZ -0.0000 YZ 0.0000 ZZ -28.2679 Octopole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0000 XYY 0.0000 YYY -0.0000 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ -0.0000 YZZ 0.0000 ZZZ -0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -134.3734 XXXY 0.0000 XXYY -32.7026 XYYY 0.0000 YYYY -117.5540 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -33.7125 XYZZ -0.0000 YYZZ -31.4025 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -38.9819 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\HF\6-31+G*\44(3)\emonino\MonJan2515:54:282021MonJan2515:54:282021\0\\#,HF,6-31+G*,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.617984\\@ Total job time: 12.36s(wall), 6.78s(cpu) Mon Jan 25 15:54:28 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************