Running Job 1 of 1 AVDZ/CBD_sf_td_wB97X_V_avdz.inp qchem AVDZ/CBD_sf_td_wB97X_V_avdz.inp_19109.0 /mnt/beegfs/tmpdir/qchem19109/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_td_wB97X_V_avdz.inp_19109.0 /mnt/beegfs/tmpdir/qchem19109/ 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 Feb 1 12:58:50 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem19109// 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-wB97X-V $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 = wB97X-V 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: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF Correlation: 1.0000 wB97X-V Using SG-2 standard quadrature grid Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 Grid used for NLC: SG-1 standard quadrature ------------------------------------------------------- OpenMP BLAS3 based DFT computing Module Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh ------------------------------------------------------- ------------------------------------------------------- OpenMP BLAS3 based DFT computing Module Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh ------------------------------------------------------- ------------------------------------------------------- OpenMP BLAS3 based DFT computing Module Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh ------------------------------------------------------- A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -155.7946273041 2.55e-02 2 -154.5741417413 1.55e-03 3 -154.5919522000 8.94e-04 4 -154.5988446096 1.40e-04 5 -154.5990909406 1.54e-05 6 -154.5990963555 5.00e-06 7 -154.5990970151 1.29e-06 8 -154.5990970597 2.42e-07 9 -154.5990970615 4.52e-08 10 -154.5990970598 1.10e-08 11 -154.5990970604 1.84e-09 12 -154.5990970624 6.40e-10 Convergence criterion met --------------------------------------- SCF time: CPU 67.68s wall 67.00s = 2.004888144 SCF energy in the final basis set = -154.5990970624 Total energy in the final basis set = -154.5990970624 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 0.012990 0.000964 2 0 20 0.005054 0.000916 3 0 20 0.002480 0.000971 4 1 19 0.005761 0.003436 5 5 15 0.001079 0.000627 6 7 13 0.003877 0.002026 7 10 10 0.000760 0.000356 8 13 7 0.000184 0.000073 9 16 4 0.000039 0.000017 10 18 2 0.000011 0.000003 11 20 0 0.000007 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -1.0580 Total energy for state 1: -154.63797921 au : 0.0142 S( 2) --> S( 1) amplitude = 0.9885 alpha Excited state 2: excitation energy (eV) = 0.7418 Total energy for state 2: -154.57183770 au : 1.9868 S( 1) --> S( 1) amplitude = 0.6265 alpha S( 2) --> S( 2) amplitude = 0.7558 alpha S( 2) --> V( 13) amplitude = 0.1674 alpha Excited state 3: excitation energy (eV) = 1.2979 Total energy for state 3: -154.55139948 au : 0.0328 S( 1) --> S( 1) amplitude = 0.7693 alpha S( 2) --> S( 2) amplitude = -0.6200 alpha Excited state 4: excitation energy (eV) = 3.1586 Total energy for state 4: -154.48302111 au : 0.0234 S( 1) --> S( 2) amplitude = 0.9685 alpha S( 1) --> V( 13) amplitude = 0.2134 alpha Excited state 5: excitation energy (eV) = 3.8794 Total energy for state 5: -154.45652992 au : 1.0081 S( 2) --> V( 1) amplitude = 0.9471 alpha S( 2) --> V( 16) amplitude = 0.2958 alpha Excited state 6: excitation energy (eV) = 4.0433 Total energy for state 6: -154.45050766 au : 1.0121 D( 13) --> S( 1) amplitude = 0.9776 Excited state 7: excitation energy (eV) = 4.2180 Total energy for state 7: -154.44408739 au : 1.0071 S( 2) --> V( 2) amplitude = 0.8553 alpha S( 2) --> V( 7) amplitude = -0.4260 alpha S( 2) --> V( 18) amplitude = -0.1729 alpha Excited state 8: excitation energy (eV) = 4.3494 Total energy for state 8: -154.43925934 au : 1.0101 S( 2) --> V( 3) amplitude = 0.9142 alpha S( 2) --> V( 8) amplitude = -0.3496 alpha S( 2) --> V( 15) amplitude = -0.1553 alpha Excited state 9: excitation energy (eV) = 4.9818 Total energy for state 9: -154.41601852 au : 1.0055 D( 10) --> S( 1) amplitude = -0.5317 S( 2) --> V( 11) amplitude = 0.6511 alpha S( 2) --> V( 19) amplitude = 0.5314 alpha Excited state 10: excitation energy (eV) = 5.0250 Total energy for state 10: -154.41442994 au : 1.0077 S( 2) --> V( 5) amplitude = 0.9961 alpha Excited state 11: excitation energy (eV) = 5.1042 Total energy for state 11: -154.41152243 au : 1.0088 S( 2) --> V( 4) amplitude = 0.9131 alpha S( 2) --> V( 12) amplitude = 0.3712 alpha Excited state 12: excitation energy (eV) = 5.2132 Total energy for state 12: -154.40751569 au : 1.0075 S( 2) --> V( 6) amplitude = -0.1639 alpha S( 2) --> V( 9) amplitude = 0.9363 alpha S( 2) --> V( 16) amplitude = 0.1852 alpha S( 2) --> V( 22) amplitude = -0.1642 alpha Excited state 13: excitation energy (eV) = 5.5497 Total energy for state 13: -154.39514793 au : 1.0077 S( 2) --> V( 2) amplitude = 0.4468 alpha S( 2) --> V( 7) amplitude = 0.7079 alpha S( 2) --> V( 18) amplitude = 0.3485 alpha S( 2) --> V( 20) amplitude = 0.3776 alpha Excited state 14: excitation energy (eV) = 5.6718 Total energy for state 14: -154.39066400 au : 1.0099 S( 2) --> V( 6) amplitude = 0.9750 alpha S( 2) --> V( 9) amplitude = 0.1750 alpha Excited state 15: excitation energy (eV) = 5.9257 Total energy for state 15: -154.38133115 au : 1.0176 D( 12) --> S( 1) amplitude = 0.9850 Excited state 16: excitation energy (eV) = 5.9681 Total energy for state 16: -154.37977245 au : 1.0144 D( 11) --> S( 1) amplitude = -0.4178 D( 13) --> S( 2) amplitude = -0.8805 D( 13) --> V( 13) amplitude = -0.1935 Excited state 17: excitation energy (eV) = 6.1537 Total energy for state 17: -154.37295260 au : 1.0122 S( 1) --> V( 1) amplitude = 0.9313 alpha S( 1) --> V( 16) amplitude = 0.2995 alpha Excited state 18: excitation energy (eV) = 6.3208 Total energy for state 18: -154.36681075 au : 1.0052 S( 2) --> V( 10) amplitude = 0.9886 alpha Excited state 19: excitation energy (eV) = 6.3278 Total energy for state 19: -154.36655522 au : 1.0130 S( 1) --> V( 2) amplitude = -0.5254 alpha S( 1) --> V( 7) amplitude = 0.2995 alpha S( 2) --> V( 3) amplitude = 0.2435 alpha S( 2) --> V( 8) amplitude = 0.7002 alpha Excited state 20: excitation energy (eV) = 6.3991 Total energy for state 20: -154.36393592 au : 1.0043 D( 10) --> S( 1) amplitude = -0.8145 S( 2) --> V( 11) amplitude = -0.5307 alpha S( 2) --> V( 19) amplitude = -0.1826 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 70.25s System time 0.00s Wall time 72.75s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.305 -10.305 -10.304 -10.304 -1.024 -0.821 -0.747 -0.641 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.640 -0.509 -0.509 -0.506 -0.426 -0.322 -0.237 2 B1g 1 B1u 3 B3u 4 Ag 3 B2u 1 B2g 1 B3g -- Virtual -- 0.037 0.044 0.045 0.060 0.108 0.113 0.120 0.124 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 1 Au 6 Ag 5 B3u 0.129 0.131 0.136 0.143 0.152 0.162 0.164 0.167 5 B2u 7 Ag 2 B2g 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag 0.191 0.193 0.230 0.238 0.257 0.277 0.310 0.319 2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u 0.333 0.356 0.369 0.381 0.391 0.391 0.424 0.431 7 B1g 3 B1u 9 B3u 8 B1g 9 B2u 10 Ag 3 B2g 3 B3g 0.433 0.437 0.468 0.485 0.497 0.540 0.543 0.546 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 9 B1g 10 B2u 11 B3u 0.563 0.576 0.577 0.584 0.597 0.621 0.639 0.643 11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u 0.681 0.688 0.702 0.705 0.718 0.776 0.794 0.798 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g 0.810 0.828 0.889 0.905 0.948 0.959 0.968 1.003 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u 1.020 1.065 1.073 1.181 1.212 1.243 1.279 1.302 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u 1.353 1.384 1.394 1.447 1.474 1.482 1.523 1.551 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g 1.573 1.588 1.625 1.668 1.673 1.685 1.703 1.747 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u 18 B2u 8 B3g 1.773 1.813 1.876 1.966 1.975 2.007 2.033 2.065 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g 2.071 2.096 2.178 2.202 2.300 2.445 2.515 2.535 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u 2.546 2.553 2.557 2.702 2.808 3.265 3.364 3.430 21 B2u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u 4.201 23 B1g Beta MOs, Unrestricted -- Occupied -- -10.299 -10.299 -10.299 -10.298 -1.001 -0.792 -0.722 -0.632 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.625 -0.500 -0.494 -0.420 -0.417 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u -- Virtual -- -0.027 0.038 0.040 0.046 0.047 0.061 0.114 0.122 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 0.126 0.131 0.134 0.147 0.151 0.155 0.162 0.164 5 B3u 5 B2u 7 Ag 2 B2g 1 Au 4 B1g 2 B3g 6 B3u 0.166 0.168 0.195 0.238 0.242 0.246 0.260 0.281 6 B2u 8 Ag 5 B1g 7 B3u 2 Au 8 B3u 7 B2u 9 Ag 0.318 0.327 0.338 0.362 0.374 0.386 0.393 0.394 6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u 0.430 0.436 0.438 0.451 0.474 0.498 0.499 0.547 3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 9 B1g 0.548 0.549 0.569 0.584 0.586 0.587 0.602 0.634 11 B3u 10 B2u 11 B2u 4 B2g 13 Ag 4 B3g 12 B3u 10 B1g 0.645 0.650 0.682 0.689 0.704 0.709 0.744 0.787 12 B2u 5 B1u 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 0.795 0.799 0.820 0.840 0.891 0.912 0.966 0.971 4 Au 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 0.975 1.008 1.030 1.069 1.080 1.183 1.213 1.250 6 B2g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 1.289 1.325 1.370 1.388 1.396 1.455 1.484 1.486 6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 1.532 1.553 1.590 1.603 1.640 1.671 1.696 1.704 17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u 1.722 1.766 1.785 1.815 1.886 1.969 1.980 2.017 18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 2.037 2.083 2.101 2.111 2.181 2.219 2.311 2.449 20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 2.535 2.541 2.551 2.561 2.565 2.712 2.813 3.276 9 Au 21 B3u 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g 3.377 3.440 4.212 23 B3u 23 B2u 23 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C 0.386445 0.548885 2 C 0.386445 0.548885 3 C 0.386445 0.548885 4 C 0.386445 0.548885 5 H -0.386445 -0.048885 6 H -0.386445 -0.048885 7 H -0.386445 -0.048885 8 H -0.386445 -0.048885 -------------------------------------------------------- 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 -20.8860 XY -0.0000 YY -22.7955 XZ 0.0000 YZ 0.0000 ZZ -27.4538 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 -136.2834 XXXY -0.0000 XXYY -32.8984 XYYY 0.0000 YYYY -118.7800 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -32.7531 XYZZ 0.0000 YYZZ -30.1040 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -35.7195 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonFeb113:01:112021MonFeb113:01:112021\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: 140.85s(wall), 138.07s(cpu) Mon Feb 1 13:01:11 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************