diff --git a/SF-CIS-D/AVDZ/CBD_sf_cis_d_avdz.inp b/SF-CIS-D/AVDZ/CBD_sf_cis_d_avdz.inp new file mode 100644 index 0000000..455f532 --- /dev/null +++ b/SF-CIS-D/AVDZ/CBD_sf_cis_d_avdz.inp @@ -0,0 +1,30 @@ +$comment +SF-CIS(D) +$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 + +$rem +JOBTYPE = sp +METHOD = CIS(D) +BASIS = aug-cc-pVDZ +SCF_CONVERGENCE = 9 +THRESH = 12 +SPIN_FLIP = TRUE +CIS_N_ROOTS = 8 +UNRESTRICTED = TRUE +RPA = FALSE +MEM_TOTAL = 10000 +MEM_STATIC = 5000 +AO2MO_DISK = 4000 +$end diff --git a/SF-CIS-D/AVDZ/CBD_sf_cis_d_avdz.log b/SF-CIS-D/AVDZ/CBD_sf_cis_d_avdz.log new file mode 100644 index 0000000..f5a702b --- /dev/null +++ b/SF-CIS-D/AVDZ/CBD_sf_cis_d_avdz.log @@ -0,0 +1,574 @@ + +Running Job 1 of 1 CBD_sf_cis_d_avdz.inp +qchem CBD_sf_cis_d_avdz.inp_8938.0 /mnt/beegfs/tmpdir/qchem8938/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_cis_d_avdz.inp_8938.0 /mnt/beegfs/tmpdir/qchem8938/ + 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 Wed Mar 10 10:59:59 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem8938// + Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 +Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: + MEM_TOTAL 5000 +NAlpha2: 30 +NElect 28 +Mult 3 +Core orbitals will be frozen + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment +SF-CIS(D) +$end + +$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 = CIS(D) +BASIS = aug-cc-pVDZ +SCF_CONVERGENCE = 9 +THRESH = 12 +SPIN_FLIP = TRUE +CIS_N_ROOTS = 8 +UNRESTRICTED = TRUE +RPA = FALSE +MEM_TOTAL = 10000 +MEM_STATIC = 5000 +AO2MO_DISK = 4000 +$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 10000 MB + Mega-Array Size 4888 MB + MEM_STATIC part 5000 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 + ----------------------------------------------------------------------- + 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 -155.1272444610 2.75e-02 + 2 -153.5858978693 1.86e-03 + 3 -153.6286839888 4.87e-04 + 4 -153.6322968724 1.29e-04 + 5 -153.6324879933 4.28e-05 + 6 -153.6325264834 1.94e-05 + 7 -153.6325378078 6.36e-06 + 8 -153.6325391743 1.13e-06 + 9 -153.6325392135 2.55e-07 + 10 -153.6325392159 6.10e-08 + 11 -153.6325392172 1.46e-08 + 12 -153.6325392177 2.62e-09 + 13 -153.6325392135 6.22e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 6.29s wall 6.00s + = 2.017753802 + SCF energy in the final basis set = -153.6325392135 + Total energy in the final basis set = -153.6325392135 + + Spin-flip UCIS calculation will be performed + Using Frozen Core approximation: 4 lowest orbitals not used + CIS energy converged when residual is below 10e- 6 + --------------------------------------------------- + Iter Rts Conv Rts Left Ttl Dev Max Dev + --------------------------------------------------- + 1 0 8 0.009327 0.002437 + 2 0 8 0.004212 0.001147 + 3 0 8 0.005361 0.002975 + 4 0 8 0.003452 0.002060 + 5 0 8 0.000726 0.000433 + 6 0 8 0.000303 0.000140 + 7 2 6 0.000110 0.000072 + 8 6 2 0.000034 0.000025 + 9 6 2 0.000010 0.000005 + 10 7 1 0.000004 0.000001 + 11 8 0 0.000003 0.000001 Roots Converged + --------------------------------------------------- + + --------------------------------------------------- + SF-CIS Excitation Energies + (The first "excited" state might be the ground state) + --------------------------------------------------- + + Excited state 1: excitation energy (eV) = -1.3024 + Total energy for state 1: -153.68040148 au + : 0.0829 + S( 5) --> V( 4) amplitude = 0.2069 alpha + S( 5) --> V( 17) amplitude = -0.1854 alpha + S( 6) --> V( 2) amplitude = 0.8823 alpha + S( 6) --> V( 12) amplitude = 0.3157 alpha + + Excited state 2: excitation energy (eV) = 0.1849 + Total energy for state 2: -153.62574602 au + : 2.0497 + S( 5) --> V( 2) amplitude = 0.6433 alpha + S( 5) --> V( 12) amplitude = 0.2513 alpha + S( 6) --> V( 4) amplitude = 0.5745 alpha + S( 6) --> V( 17) amplitude = -0.4124 alpha + + Excited state 3: excitation energy (eV) = 2.4177 + Total energy for state 3: -153.54368987 au + : 0.0549 + S( 5) --> V( 2) amplitude = 0.6695 alpha + S( 5) --> V( 12) amplitude = 0.2194 alpha + S( 6) --> V( 4) amplitude = -0.6261 alpha + S( 6) --> V( 17) amplitude = 0.3128 alpha + + Excited state 4: excitation energy (eV) = 3.8601 + Total energy for state 4: -153.49068465 au + : 1.0224 + S( 6) --> S( 1) amplitude = 0.9323 alpha + S( 6) --> V( 15) amplitude = 0.3327 alpha + + Excited state 5: excitation energy (eV) = 4.0455 + Total energy for state 5: -153.48387152 au + : 0.0946 + S( 5) --> V( 4) amplitude = 0.7718 alpha + S( 5) --> V( 17) amplitude = -0.5041 alpha + S( 6) --> V( 2) amplitude = -0.3355 alpha + + Excited state 6: excitation energy (eV) = 4.2439 + Total energy for state 6: -153.47657790 au + : 1.0252 + S( 6) --> S( 2) amplitude = 0.8415 alpha + S( 6) --> V( 7) amplitude = 0.3823 alpha + S( 6) --> V( 13) amplitude = -0.1986 alpha + S( 6) --> V( 20) amplitude = -0.2327 alpha + + Excited state 7: excitation energy (eV) = 4.3409 + Total energy for state 7: -153.47301542 au + : 1.0242 + S( 6) --> V( 1) amplitude = 0.9057 alpha + S( 6) --> V( 8) amplitude = -0.3367 alpha + S( 6) --> V( 14) amplitude = -0.1929 alpha + + Excited state 8: excitation energy (eV) = 4.9649 + Total energy for state 8: -153.45008322 au + : 1.0215 + S( 6) --> V( 6) amplitude = 0.9800 alpha + + --------------------------------------------------- + Setting up for CIS(D) + SETman timing summary (seconds) + CPU time 25.28s + System time 0.00s + Wall time 25.98s + Algorithm is semi-direct + Memory given = 703 MB Disk given = 4000 MB + + MP2 correlation energy = -0.5204738217 au + Total ground state energy = -154.1530130352 au + + --------------------------------------------------- + CIS(D) Excitation Energies + --------------------------------------------------- + + CIS(D) excitation energy for state 1 = -1.2106 eV + Mixing theta caused by each excited state + 1 2 3 4 5 6 7 8 + 0.00 0.06 0.00 0.00 0.00 0.00 0.03 0.05 + Estimated CIS(D) corrected by each excited state + 1 2 3 4 5 6 7 8 + 0.0000 -2.0846 -1.2106 -1.2106 -1.2106 -2.3613 -1.2106 -1.2106 + 0.0000 -1.2106 2.0585 4.9507 36.2370 -1.2106 6.5142 3.6057 + by state number 2 -1.2106 + by state number 3 -1.2106 + by state number 4 -1.2106 + by state number 5 -1.2106 + by state number 6 -1.2106 + by state number 7 -1.2106 + by state number 8 -1.2106 + + CIS(D) excitation energy for state 2 = -2.1311 eV + Mixing theta caused by each excited state + 1 2 3 4 5 6 7 8 + 0.08 0.00 0.05 0.07 0.03 0.76 0.01 0.02 + Estimated CIS(D) corrected by each excited state + 1 2 3 4 5 6 7 8 + -2.1311 0.0000 -2.1311 -2.1312 -2.1311 -2.3627 -2.1311 -2.1311 + -1.2646 0.0000 2.0249 4.9187 36.1659 -2.1310 6.4505 3.5619 + by state number 1 -2.1311 + by state number 3 -2.1311 + by state number 4 -2.1312 + by state number 5 -2.1311 + by state number 6 -2.1310 + by state number 7 -2.1311 + by state number 8 -2.1311 + + CIS(D) excitation energy for state 3 = 1.9720 eV + Mixing theta caused by each excited state + 1 2 3 4 5 6 7 8 + 0.02 0.04 0.00 0.23 0.01 0.04 0.02 0.05 + Estimated CIS(D) corrected by each excited state + 1 2 3 4 5 6 7 8 + -1.3522 -2.2048 0.0000 1.9718 1.9720 -2.3644 1.9720 1.9727 + 1.9720 1.9720 0.0000 4.8686 36.0494 1.9720 6.3485 3.4918 + by state number 1 1.9720 + by state number 2 1.9720 + by state number 4 1.9718 + by state number 5 1.9720 + by state number 6 1.9720 + by state number 7 1.9720 + by state number 8 1.9727 + + CIS(D) excitation energy for state 4 = 4.8343 eV + Mixing theta caused by each excited state + 1 2 3 4 5 6 7 8 + 0.00 0.07 0.30 0.00 0.00 0.01 0.00 0.03 + Estimated CIS(D) corrected by each excited state + 1 2 3 4 5 6 7 8 + -1.4135 -2.2550 1.9360 0.0000 4.8343 -2.3658 4.8343 3.4448 + 4.8343 4.8343 4.8345 0.0000 35.9670 4.8343 6.2782 4.8343 + by state number 1 4.8343 + by state number 2 4.8343 + by state number 3 4.8345 + by state number 5 4.8343 + by state number 6 4.8343 + by state number 7 4.8343 + by state number 8 4.8343 + + CIS(D) excitation energy for state 5 = 35.9559 eV + Mixing theta caused by each excited state + 1 2 3 4 5 6 7 8 + 0.00 0.03 0.01 0.12 0.00 0.07 0.00 0.00 + Estimated CIS(D) corrected by each excited state + 1 2 3 4 5 6 7 8 + -1.4216 -2.2615 1.9315 4.8298 0.0000 -2.3660 6.2688 3.4385 + 35.9559 35.9559 35.9559 35.9559 0.0000 35.9559 35.9559 35.9559 + by state number 1 35.9559 + by state number 2 35.9559 + by state number 3 35.9559 + by state number 4 35.9559 + by state number 6 35.9559 + by state number 7 35.9559 + by state number 8 35.9559 + + CIS(D) excitation energy for state 6 = -2.3662 eV + Mixing theta caused by each excited state + 1 2 3 4 5 6 7 8 + 0.00 2.07 0.02 0.00 0.01 0.00 0.00 0.21 + Estimated CIS(D) corrected by each excited state + 1 2 3 4 5 6 7 8 + -2.3662 -2.3666 -2.3662 -2.3662 -2.3662 0.0000 -2.3662 -2.3664 + -1.4305 -2.2682 1.9265 4.8250 35.9439 0.0000 6.2588 3.4320 + by state number 1 -2.3662 + by state number 2 -2.3666 + by state number 3 -2.3662 + by state number 4 -2.3662 + by state number 5 -2.3662 + by state number 7 -2.3662 + by state number 8 -2.3664 + + CIS(D) excitation energy for state 7 = 6.2539 eV + Mixing theta caused by each excited state + 1 2 3 4 5 6 7 8 + 0.05 0.00 0.04 0.00 0.00 0.00 0.00 0.03 + Estimated CIS(D) corrected by each excited state + 1 2 3 4 5 6 7 8 + -1.4348 -2.2722 1.9240 4.8226 6.2539 -2.3663 0.0000 3.4284 + 6.2539 6.2539 6.2539 6.2539 35.9381 6.2539 0.0000 6.2539 + by state number 1 6.2539 + by state number 2 6.2539 + by state number 3 6.2539 + by state number 4 6.2539 + by state number 5 6.2539 + by state number 6 6.2539 + by state number 8 6.2539 + + CIS(D) excitation energy for state 8 = 3.4067 eV + Mixing theta caused by each excited state + 1 2 3 4 5 6 7 8 + 0.05 0.06 6.59 0.07 0.02 0.18 0.02 0.00 + Estimated CIS(D) corrected by each excited state + 1 2 3 4 5 6 7 8 + -1.4632 -2.2949 1.9085 3.4067 3.4067 -2.3672 3.4067 0.0000 + 3.4068 3.4068 3.4061 4.8073 35.8994 3.4070 6.2217 0.0000 + by state number 1 3.4068 + by state number 2 3.4068 + by state number 3 3.4061 + by state number 4 3.4067 + by state number 5 3.4067 + by state number 6 3.4070 + by state number 7 3.4067 + + --------------------------------------------------- + ------------------------------------------------------------------------------ + CIS(D) : Timing summary (seconds) + ------------------------------------------------------------------------------ + job step cpu (% of tot) sys (% of tot) wall (% of tot) + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Grand Totals 0.6839E+02 0.3600E-03 0.7908E+02 + ------------------------------------------------------------------------------ + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g + -0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240 + 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132 + 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au + 0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177 + 5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag + 0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356 + 5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u + 0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454 + 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g + 0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603 + 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u + 0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691 + 9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u + 0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843 + 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g + 0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113 + 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u + 1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419 + 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u + 1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676 + 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g + 1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905 + 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g + 1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239 + 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g + 2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726 + 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u + 2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653 + 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u + 4.434 + 23 B1g + + Beta MOs, Unrestricted + -- Occupied -- +-11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695 + 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag + -0.693 -0.556 -0.534 -0.453 -0.382 + 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u + -- Virtual -- + 0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124 + 5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u + 0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169 + 5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u + 0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330 + 8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au + 0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434 + 6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g + 0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580 + 3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u + 0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703 + 10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u + 0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851 + 5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g + 0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090 + 5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g + 1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365 + 6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag + 1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629 + 6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag + 1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863 + 17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g + 1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191 + 18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag + 2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639 + 20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g + 2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465 + 9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g + 3.601 3.663 4.444 + 23 B3u 23 B2u 23 B1g + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C 0.205349 0.579517 + 2 C 0.205349 0.579517 + 3 C 0.205349 0.579517 + 4 C 0.205349 0.579517 + 5 H -0.205349 -0.079517 + 6 H -0.205349 -0.079517 + 7 H -0.205349 -0.079517 + 8 H -0.205349 -0.079517 + -------------------------------------------------------- + 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 -20.7234 XY 0.0000 YY -22.7866 + XZ 0.0000 YZ 0.0000 ZZ -28.1376 + 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 -134.1328 XXXY 0.0000 XXYY -32.2292 + XYYY 0.0000 YYYY -117.2622 XXXZ -0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -33.1365 XYZZ 0.0000 YYZZ -30.7357 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -37.8925 + ----------------------------------------------------------------- +Archival summary: +1\1\lcpq-curie.ups-tlse.fr\SP\MP2\BasisUnspecified\44(3)\emonino\WedMar1011:01:512021WedMar1011:01:512021\0\\#,MP2,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\\HF=-153.632539\MP2=0\\@ + + Total job time: 112.07s(wall), 100.12s(cpu) + Wed Mar 10 11:01:51 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + +