Running Job 1 of 1 AVDZ/CBD_sf_td_b3lyp_avdz.inp qchem AVDZ/CBD_sf_td_b3lyp_avdz.inp_36011.0 /mnt/beegfs/tmpdir/qchem36011/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_td_b3lyp_avdz.inp_36011.0 /mnt/beegfs/tmpdir/qchem36011/ 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 08:26:08 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem36011// 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-B3LYP $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 = B3LYP BASIS = aug-cc-pVDZ SCF_CONVERGENCE = 9 THRESH = 12 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 Requested basis set is aug-cc-pVDZ There are 56 shells and 128 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 1596 shell pairs There are 8396 function pairs ( 9496 Cartesian) Smallest overlap matrix eigenvalue = 1.04E-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 ----------------------------------------------------------------------- Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 Correlation: 0.1900 VWN1RPA + 0.8100 LYP Using SG-1 standard quadrature grid A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -155.4958418308 2.57e-02 2 -154.5773246359 2.78e-03 3 -154.5482253257 3.34e-03 4 -154.6526762345 1.50e-04 5 -154.6528620142 3.45e-05 6 -154.6528747264 6.00e-06 7 -154.6528754164 1.86e-06 8 -154.6528754737 3.67e-07 9 -154.6528754766 5.35e-08 10 -154.6528754776 5.83e-09 11 -154.6528754779 5.77e-10 Convergence criterion met --------------------------------------- SCF time: CPU 10.11s wall 10.00s = 2.004831537 SCF energy in the final basis set = -154.6528754779 Total energy in the final basis set = -154.6528754779 Spin-flip DFT 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 0.005381 0.000442 2 0 20 0.000597 0.000184 3 6 14 0.000595 0.000487 4 16 4 0.000057 0.000029 5 17 3 0.000021 0.000009 6 20 0 0.000009 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.7383 Total energy for state 1: -154.68000617 au : 0.0102 S( 2) --> S( 1) amplitude = 0.9962 alpha Excited state 2: excitation energy (eV) = 0.9673 Total energy for state 2: -154.61732627 au : 1.9896 S( 1) --> S( 1) amplitude = 0.6397 alpha S( 2) --> S( 2) amplitude = 0.7647 alpha Excited state 3: excitation energy (eV) = 1.4655 Total energy for state 3: -154.59901762 au : 0.0281 S( 1) --> S( 1) amplitude = 0.7667 alpha S( 2) --> S( 2) amplitude = -0.6403 alpha Excited state 4: excitation energy (eV) = 3.2542 Total energy for state 4: -154.53328657 au : 0.0162 S( 1) --> S( 2) amplitude = 0.9931 alpha Excited state 5: excitation energy (eV) = 3.3498 Total energy for state 5: -154.52977238 au : 1.0051 S( 2) --> V( 1) amplitude = 0.9967 alpha Excited state 6: excitation energy (eV) = 3.6320 Total energy for state 6: -154.51940245 au : 1.0051 S( 2) --> V( 2) amplitude = 0.9867 alpha Excited state 7: excitation energy (eV) = 3.7521 Total energy for state 7: -154.51498843 au : 1.0052 S( 2) --> V( 3) amplitude = 0.9940 alpha Excited state 8: excitation energy (eV) = 4.0568 Total energy for state 8: -154.50379210 au : 1.0091 D( 13) --> S( 1) amplitude = 0.9964 Excited state 9: excitation energy (eV) = 4.3280 Total energy for state 9: -154.49382328 au : 1.0051 S( 2) --> V( 4) amplitude = 0.9917 alpha Excited state 10: excitation energy (eV) = 4.7760 Total energy for state 10: -154.47736073 au : 1.0043 S( 2) --> V( 5) amplitude = 0.9993 alpha Excited state 11: excitation energy (eV) = 4.8917 Total energy for state 11: -154.47310980 au : 1.0050 D( 12) --> S( 1) amplitude = 0.3904 S( 2) --> V( 9) amplitude = 0.8911 alpha S( 2) --> V( 18) amplitude = 0.2252 alpha Excited state 12: excitation energy (eV) = 5.0213 Total energy for state 12: -154.46834716 au : 1.0050 S( 2) --> V( 6) amplitude = -0.6944 alpha S( 2) --> V( 7) amplitude = 0.7133 alpha Excited state 13: excitation energy (eV) = 5.1521 Total energy for state 13: -154.46354091 au : 1.0053 S( 2) --> V( 8) amplitude = 0.9658 alpha S( 2) --> V( 19) amplitude = -0.1989 alpha Excited state 14: excitation energy (eV) = 5.2108 Total energy for state 14: -154.46138160 au : 1.0052 S( 2) --> V( 6) amplitude = 0.7168 alpha S( 2) --> V( 7) amplitude = 0.6960 alpha Excited state 15: excitation energy (eV) = 5.4463 Total energy for state 15: -154.45272676 au : 1.0056 S( 1) --> V( 1) amplitude = 0.9943 alpha Excited state 16: excitation energy (eV) = 5.7137 Total energy for state 16: -154.44290068 au : 1.0059 S( 1) --> V( 2) amplitude = 0.9840 alpha S( 1) --> V( 8) amplitude = 0.1534 alpha Excited state 17: excitation energy (eV) = 5.7795 Total energy for state 17: -154.44048457 au : 1.0052 S( 2) --> V( 10) amplitude = 0.9914 alpha Excited state 18: excitation energy (eV) = 5.8359 Total energy for state 18: -154.43841079 au : 1.0051 D( 12) --> S( 1) amplitude = 0.9066 S( 2) --> V( 9) amplitude = -0.4110 alpha Excited state 19: excitation energy (eV) = 5.8480 Total energy for state 19: -154.43796594 au : 1.0026 S( 2) --> V( 11) amplitude = 0.9982 alpha Excited state 20: excitation energy (eV) = 5.8637 Total energy for state 20: -154.43738704 au : 1.0053 S( 1) --> V( 3) amplitude = 0.9916 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 16.41s System time 0.00s Wall time 17.80s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.211 -10.211 -10.210 -10.210 -0.891 -0.696 -0.623 -0.529 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.527 -0.408 -0.403 -0.397 -0.330 -0.232 -0.154 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g -- Virtual -- -0.002 0.007 0.010 0.030 0.033 0.053 0.067 0.069 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 5 B3u 0.071 0.086 0.087 0.093 0.101 0.111 0.114 0.114 7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 6 B3u 8 Ag 6 B2u 0.137 0.152 0.155 0.179 0.196 0.202 0.235 0.241 2 Au 7 B3u 5 B1g 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u 0.273 0.273 0.291 0.292 0.311 0.313 0.342 0.347 3 B1u 7 B1g 9 B3u 8 B1g 9 B2u 10 Ag 3 B2g 4 B1u 0.347 0.351 0.383 0.399 0.422 0.450 0.455 0.465 3 B3g 11 Ag 10 B3u 3 Au 12 Ag 9 B1g 10 B2u 11 B3u 0.480 0.480 0.480 0.498 0.510 0.526 0.550 0.553 4 B3g 4 B2g 11 B2u 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u 0.599 0.601 0.607 0.611 0.614 0.677 0.696 0.708 14 Ag 11 B1g 6 B1u 13 B3u 13 B2u 5 B2g 4 Au 12 B1g 0.712 0.728 0.789 0.798 0.837 0.850 0.862 0.900 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u 0.908 0.962 0.968 1.073 1.110 1.134 1.168 1.198 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u 1.249 1.277 1.287 1.341 1.363 1.374 1.409 1.442 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g 1.465 1.481 1.519 1.557 1.562 1.575 1.593 1.634 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u 18 B2u 8 B3g 1.662 1.703 1.764 1.855 1.861 1.896 1.921 1.949 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g 1.959 1.982 2.068 2.089 2.187 2.327 2.400 2.419 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u 2.424 2.430 2.438 2.584 2.689 3.153 3.248 3.314 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u 4.088 23 B1g Beta MOs, Unrestricted -- Occupied -- -10.204 -10.203 -10.203 -10.203 -0.869 -0.670 -0.601 -0.521 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.512 -0.400 -0.392 -0.328 -0.321 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u -- Virtual -- -0.115 -0.048 -0.002 0.008 0.011 0.030 0.057 0.068 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 0.072 0.073 0.081 0.086 0.093 0.103 0.104 0.112 7 Ag 5 B3u 1 Au 5 B2u 2 B2g 4 B1g 2 B3g 6 B3u 0.115 0.116 0.154 0.160 0.162 0.182 0.201 0.203 6 B2u 8 Ag 5 B1g 2 Au 7 B3u 8 B3u 7 B2u 9 Ag 0.245 0.249 0.276 0.278 0.294 0.297 0.313 0.313 6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u 0.347 0.353 0.358 0.365 0.386 0.411 0.425 0.456 3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 9 B1g 0.462 0.469 0.486 0.494 0.498 0.499 0.518 0.540 10 B2u 11 B3u 11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 10 B1g 0.559 0.563 0.600 0.605 0.614 0.618 0.636 0.696 12 B2u 5 B1u 14 Ag 11 B1g 13 B3u 13 B2u 6 B1u 5 B2g 0.706 0.714 0.729 0.745 0.791 0.806 0.863 0.866 4 Au 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 0.872 0.905 0.918 0.968 0.977 1.079 1.113 1.145 6 B2g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 1.190 1.224 1.268 1.282 1.290 1.351 1.377 1.378 6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 1.422 1.446 1.488 1.498 1.540 1.566 1.589 1.599 17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u 1.618 1.658 1.678 1.705 1.774 1.861 1.867 1.906 18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 1.927 1.973 1.995 1.999 2.073 2.109 2.200 2.330 20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 2.424 2.424 2.428 2.432 2.453 2.595 2.694 3.167 9 Au 21 B3u 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g 3.265 3.327 4.102 23 B3u 23 B2u 23 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C 0.473735 0.557018 2 C 0.473735 0.557018 3 C 0.473735 0.557018 4 C 0.473735 0.557018 5 H -0.473735 -0.057018 6 H -0.473735 -0.057018 7 H -0.473735 -0.057018 8 H -0.473735 -0.057018 -------------------------------------------------------- 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 -21.2349 XY -0.0000 YY -23.0634 XZ 0.0000 YZ 0.0000 ZZ -27.3132 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 -138.6869 XXXY -0.0000 XXYY -34.3102 XYYY 0.0000 YYYY -120.8648 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -33.1406 XYZZ -0.0000 YYZZ -30.5455 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -36.0998 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonJan2508:26:372021MonJan2508:26:372021\0\\#,ProcedureUnspecified,BasisUnspecified,\\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\\\@ Total job time: 28.27s(wall), 26.65s(cpu) Mon Jan 25 08:26:37 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************