Running Job 1 of 1 sp.inp qchem sp.inp_306126.0 /scratch/qchem/qchem306126/ 0 /mnt/software/qchem/exe/qcprog.exe_s sp.inp_306126.0 /scratch/qchem/qchem306126/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Q-Chem 5.4, Q-Chem, Inc., Pleasanton, CA (2021) 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, D. Barton, K. Begam, A. Behn, Y. A. Bernard, E. J. Berquist, H. Burton, A. Carreras, K. Carter-Fenk, Romit Chakraborty, A. D. Chien, K. D. Closser, V. Cofer-Shabica, S. Dasgupta, Jia Deng, M. de Wergifosse, M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, Qingguo Feng, T. Friedhoff, J. Gayvert, Qinghui Ge, G. Gidofalvi, M. Goldey, J. Gomes, C. Gonzalez-Espinoza, S. Gulania, A. Gunina, 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, M. Ivanov, Hyunjun Ji, Hanjie Jiang, B. Kaduk, S. Kaehler, K. Khistyaev, Jaehoon Kim, P. Klunzinger, Z. Koczor-Benda, Joong Hoon Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola, Rain Li, Yi-Pei Li, Jiashu Liang, M. Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, M. Loipersberger, A. Luenser, A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, A. V. Marenich, T. Markovich, S. Mason, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, P. Morgante, J. W. Mullinax, K. J. Oosterbaan, G. Paran, 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, N. Sergueev, S. M. Sharada, W. Skomorowski, D. W. Small, C. J. Stein, Yu-Chuan Su, E. J. Sundstrom, Zhen Tao, J. Thirman, T. Tsuchimochi, N. M. Tubman, S. P. Veccham, O. Vydrov, J. Wenzel, J. Witte, A. Yamada, Kun Yao, S. Yeganeh, S. R. Yost, A. Zech, 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, 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, WanZhen Liang, N. J. Mayhall, C. W. McCurdy, J. B. Neaton, T. Neudecker, C. Ochsenfeld, J. A. Parkhill, R. Peverati, V. A. Rassolov, Yihan Shao, L. V. Slipchenko, R. P. Steele, J. E. Subotnik, A. J. W. Thom, A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, 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 Additional authors since Version 5.4.0: Chandrima Chakravarty, L. Cunha, R. Kang, Yongbin Kim, S. Kotaru, Shaozhi Li, Xiangyuan Li, F. Matz, A. Molle, V. Parravicini, Haisheng Ren, Hengyuan Shen, Yingli Su, Hung-Yi Tsai, C. Utku, Fang Wang, Jeff Yang, F. Zeller 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 5.4.2 for Intel X86 EM64T Linux Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). http://arma.sourceforge.net/ Q-Chem begins on Tue Jun 21 04:54:03 2022 Host: 0 Scratch files written to /scratch/qchem/qchem306126// Dec1321 |scratch|qcdevops|jenkins|workspace|build_RNUM 6546 Processing $rem in /mnt/software/qchem/config/preferences: Processing $rem in /home/julien/.qchemrc: Symmetry turned off for PCM/SM12/SMD calculation Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $molecule 0 1 H 1.2367669140 -5.0874684403 1.2512694889 H -3.1283193621 -2.5203867501 1.2082198823 H -0.8850295187 -6.2381082227 1.5608171137 H -3.1551776937 -4.8674026341 1.6045094501 H 4.1440343593 -1.2702538469 0.8853460977 H 6.1914427936 -0.0758114655 1.3269732346 H 6.3528296876 2.4601789746 1.0108434818 H 4.2858352338 3.7582324757 0.5943993245 H -0.8249839849 4.3700211186 0.4798503579 H -5.1289454477 1.7949161197 -0.1923980669 H -5.0316792584 4.2782558022 -0.3399683719 H -2.9430637955 5.5220030729 0.2111414858 H 3.2987617378 -3.7203853244 1.9890025688 H 2.3439484555 -1.8633519757 -1.7423883336 H 1.7595033078 4.5892665236 1.9852245652 H 0.8482041305 3.2340173823 -1.9425875032 H -4.8997543313 -0.2161530773 1.3523751725 H -2.3917361135 -1.4547566060 -1.9423609982 C 0.8595655733 -0.9994741287 0.4374417462 C -0.5573685232 -1.0307108132 0.4583613610 C 1.6086446888 0.1775694424 0.3933059876 C 0.8150224771 1.3998887896 0.3247443852 C -1.2166300104 0.1321888756 0.2292228642 C -0.5677043029 1.4051703483 0.2722839534 N 1.3848727807 -2.2791554268 0.6497560059 C 0.2863129137 -3.1588002467 0.8174011031 C -0.9310797189 -2.4187009175 0.8044768760 C 2.9869270545 0.5094342181 0.4890325682 N 1.7331727770 2.4496865891 0.3916293805 C 3.0244634395 1.9286513376 0.5045820525 C -1.6826606635 2.3986765860 0.2098445094 N -2.6289714567 0.2508088512 0.0857229548 C -2.9413566109 1.7012355203 0.0499521790 C 0.2659552721 -4.5329099620 1.0974645842 C -2.1602435925 -2.9972911990 1.1336159176 C -0.9404937359 -5.1699567229 1.3790176270 C -2.1447830289 -4.4135054755 1.4076876554 C 4.1644278873 -0.2134727718 0.7501276323 C 5.3654461626 0.5168807593 0.9365453678 C 5.4148971174 1.9318129689 0.8107487729 C 4.2500311266 2.6655166809 0.5807012952 C -1.7391262549 3.8098502540 0.3337941324 C -4.1867361509 2.3223275143 -0.1227910167 C -4.1611454774 3.7362556746 -0.0531742616 C -2.9724355515 4.4443569275 0.2122626786 C -3.5995718693 -0.7278830112 -0.3156217371 C 2.5895819186 -2.8543575478 0.0806823950 C 1.4284406323 3.8065248441 -0.0051953456 C 3.4023080732 -3.7191657011 0.9320850313 C 4.5102529491 -4.2782366616 0.3388595811 C 4.9293904947 -3.9483885850 -0.9981554122 C 4.1977512945 -3.0290579849 -1.7374583336 C 2.9918687785 -2.5512424575 -1.2316578343 C 1.5187381462 4.8716879311 0.9616479523 C 1.2826939424 6.1480463097 0.5025175444 C 0.9353017160 6.3885804333 -0.8404491748 C 0.8204871394 5.3648475608 -1.7781898154 C 0.9856763004 4.0554589150 -1.3066689275 C -4.7832827887 -0.8180659124 0.4633123927 C -5.7447121399 -1.7182609762 -0.0122548023 C -5.5558897441 -2.5265764076 -1.1568794343 C -4.3328693475 -2.4338448444 -1.8807362616 C -3.3717249180 -1.5648231236 -1.4208307752 H 4.4854409989 -2.7120608936 -2.7244747856 C 6.1444683699 -4.6638843408 -1.4432811086 C 6.5953087243 -5.5151973680 -0.4182101520 C 6.7115342483 -4.6325461607 -2.7113729256 C 7.8960355215 -5.3671614625 -2.8629103713 C 8.3499713645 -6.2582388197 -1.9106301654 C 7.7275159087 -6.3609199162 -0.6918057251 S 5.5894700898 -5.4954171051 1.0175506261 O 4.8468998055 -6.7963294784 1.0984775330 H 6.3435331676 -3.9488002900 -3.4986605747 H 8.3359037651 -5.3323024898 -3.8678104788 H 9.2445083589 -6.8004285421 -2.0527813406 H 8.0973843677 -7.0190574135 0.1114164039 O 6.2714479821 -5.0108083699 2.2712935039 H -4.0959396543 -3.1450805806 -2.6579436062 C -6.5950814891 -3.5749704010 -1.3407887770 C -7.5533147187 -3.5472355543 -0.2956279807 C -6.6443982928 -4.6416747059 -2.2849714102 C -7.6630033371 -5.6070465662 -2.1683949475 C -8.6601678584 -5.5360986810 -1.1345326726 C -8.5420961955 -4.4845776478 -0.2120051571 H -5.9682115275 -4.6610819678 -3.1274626264 H -7.7000243287 -6.3840839951 -2.9572817155 H -9.4102199866 -6.3480215471 -1.0461186997 H -9.2585657762 -4.4608447490 0.5919310136 S -7.2610689193 -2.2053594480 0.8306273651 O -8.3463751778 -1.1620078276 0.6130954035 O -6.9816036524 -2.7004093329 2.2083715429 H 0.6314845443 5.5813435929 -2.8392029159 C 0.5330727138 7.8418206739 -1.1187952933 C 0.6257000703 8.6678416692 -0.0159888587 C -0.0939798685 8.3323017144 -2.2726600276 C -0.5340918532 9.6740229663 -2.3447445817 C -0.3772548108 10.5246373966 -1.2508685962 C 0.2368139344 10.0380713134 -0.0611271747 S 1.1668405225 7.7374638110 1.4147325129 H -0.2511504392 7.7006364565 -3.1342196148 H -1.0495116109 9.8976901722 -3.2217296662 H -0.7031413664 11.5795324317 -1.2788328579 H 0.5635333464 10.6247627056 0.8277840621 O 2.4459347276 8.2752535782 1.9552629617 O 0.0022268677 7.5273663764 2.3237300240 $end $rem jobtype sp exchange LRC-wPBEh LRC_DFT True basis 6-31g(d) omega 131 cis_n_roots 80 cis_convergence 8 max_scf_cycles 600 max_cis_cycles 50 scf_algorithm diis mem_static 4000 mem_total 30000 symmetry false sym_ignore true unrestricted false cis_singlets true cis_triplets false SET_ITER 300 solvent_method PCM $end $pcm theory COSMO Solver Inversion Radii Bondi $end $solvent dielectric 8.93 $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 H 1.2367669140 -5.0874684403 1.2512694889 2 H -3.1283193621 -2.5203867501 1.2082198823 3 H -0.8850295187 -6.2381082227 1.5608171137 4 H -3.1551776937 -4.8674026341 1.6045094501 5 H 4.1440343593 -1.2702538469 0.8853460977 6 H 6.1914427936 -0.0758114655 1.3269732346 7 H 6.3528296876 2.4601789746 1.0108434818 8 H 4.2858352338 3.7582324757 0.5943993245 9 H -0.8249839849 4.3700211186 0.4798503579 10 H -5.1289454477 1.7949161197 -0.1923980669 11 H -5.0316792584 4.2782558022 -0.3399683719 12 H -2.9430637955 5.5220030729 0.2111414858 13 H 3.2987617378 -3.7203853244 1.9890025688 14 H 2.3439484555 -1.8633519757 -1.7423883336 15 H 1.7595033078 4.5892665236 1.9852245652 16 H 0.8482041305 3.2340173823 -1.9425875032 17 H -4.8997543313 -0.2161530773 1.3523751725 18 H -2.3917361135 -1.4547566060 -1.9423609982 19 C 0.8595655733 -0.9994741287 0.4374417462 20 C -0.5573685232 -1.0307108132 0.4583613610 21 C 1.6086446888 0.1775694424 0.3933059876 22 C 0.8150224771 1.3998887896 0.3247443852 23 C -1.2166300104 0.1321888756 0.2292228642 24 C -0.5677043029 1.4051703483 0.2722839534 25 N 1.3848727807 -2.2791554268 0.6497560059 26 C 0.2863129137 -3.1588002467 0.8174011031 27 C -0.9310797189 -2.4187009175 0.8044768760 28 C 2.9869270545 0.5094342181 0.4890325682 29 N 1.7331727770 2.4496865891 0.3916293805 30 C 3.0244634395 1.9286513376 0.5045820525 31 C -1.6826606635 2.3986765860 0.2098445094 32 N -2.6289714567 0.2508088512 0.0857229548 33 C -2.9413566109 1.7012355203 0.0499521790 34 C 0.2659552721 -4.5329099620 1.0974645842 35 C -2.1602435925 -2.9972911990 1.1336159176 36 C -0.9404937359 -5.1699567229 1.3790176270 37 C -2.1447830289 -4.4135054755 1.4076876554 38 C 4.1644278873 -0.2134727718 0.7501276323 39 C 5.3654461626 0.5168807593 0.9365453678 40 C 5.4148971174 1.9318129689 0.8107487729 41 C 4.2500311266 2.6655166809 0.5807012952 42 C -1.7391262549 3.8098502540 0.3337941324 43 C -4.1867361509 2.3223275143 -0.1227910167 44 C -4.1611454774 3.7362556746 -0.0531742616 45 C -2.9724355515 4.4443569275 0.2122626786 46 C -3.5995718693 -0.7278830112 -0.3156217371 47 C 2.5895819186 -2.8543575478 0.0806823950 48 C 1.4284406323 3.8065248441 -0.0051953456 49 C 3.4023080732 -3.7191657011 0.9320850313 50 C 4.5102529491 -4.2782366616 0.3388595811 51 C 4.9293904947 -3.9483885850 -0.9981554122 52 C 4.1977512945 -3.0290579849 -1.7374583336 53 C 2.9918687785 -2.5512424575 -1.2316578343 54 C 1.5187381462 4.8716879311 0.9616479523 55 C 1.2826939424 6.1480463097 0.5025175444 56 C 0.9353017160 6.3885804333 -0.8404491748 57 C 0.8204871394 5.3648475608 -1.7781898154 58 C 0.9856763004 4.0554589150 -1.3066689275 59 C -4.7832827887 -0.8180659124 0.4633123927 60 C -5.7447121399 -1.7182609762 -0.0122548023 61 C -5.5558897441 -2.5265764076 -1.1568794343 62 C -4.3328693475 -2.4338448444 -1.8807362616 63 C -3.3717249180 -1.5648231236 -1.4208307752 64 H 4.4854409989 -2.7120608936 -2.7244747856 65 C 6.1444683699 -4.6638843408 -1.4432811086 66 C 6.5953087243 -5.5151973680 -0.4182101520 67 C 6.7115342483 -4.6325461607 -2.7113729256 68 C 7.8960355215 -5.3671614625 -2.8629103713 69 C 8.3499713645 -6.2582388197 -1.9106301654 70 C 7.7275159087 -6.3609199162 -0.6918057251 71 S 5.5894700898 -5.4954171051 1.0175506261 72 O 4.8468998055 -6.7963294784 1.0984775330 73 H 6.3435331676 -3.9488002900 -3.4986605747 74 H 8.3359037651 -5.3323024898 -3.8678104788 75 H 9.2445083589 -6.8004285421 -2.0527813406 76 H 8.0973843677 -7.0190574135 0.1114164039 77 O 6.2714479821 -5.0108083699 2.2712935039 78 H -4.0959396543 -3.1450805806 -2.6579436062 79 C -6.5950814891 -3.5749704010 -1.3407887770 80 C -7.5533147187 -3.5472355543 -0.2956279807 81 C -6.6443982928 -4.6416747059 -2.2849714102 82 C -7.6630033371 -5.6070465662 -2.1683949475 83 C -8.6601678584 -5.5360986810 -1.1345326726 84 C -8.5420961955 -4.4845776478 -0.2120051571 85 H -5.9682115275 -4.6610819678 -3.1274626264 86 H -7.7000243287 -6.3840839951 -2.9572817155 87 H -9.4102199866 -6.3480215471 -1.0461186997 88 H -9.2585657762 -4.4608447490 0.5919310136 89 S -7.2610689193 -2.2053594480 0.8306273651 90 O -8.3463751778 -1.1620078276 0.6130954035 91 O -6.9816036524 -2.7004093329 2.2083715429 92 H 0.6314845443 5.5813435929 -2.8392029159 93 C 0.5330727138 7.8418206739 -1.1187952933 94 C 0.6257000703 8.6678416692 -0.0159888587 95 C -0.0939798685 8.3323017144 -2.2726600276 96 C -0.5340918532 9.6740229663 -2.3447445817 97 C -0.3772548108 10.5246373966 -1.2508685962 98 C 0.2368139344 10.0380713134 -0.0611271747 99 S 1.1668405225 7.7374638110 1.4147325129 100 H -0.2511504392 7.7006364565 -3.1342196148 101 H -1.0495116109 9.8976901722 -3.2217296662 102 H -0.7031413664 11.5795324317 -1.2788328579 103 H 0.5635333464 10.6247627056 0.8277840621 104 O 2.4459347276 8.2752535782 1.9552629617 105 O 0.0022268677 7.5273663764 2.3237300240 ---------------------------------------------------------------- Nuclear Repulsion Energy = 11205.12790489 hartrees There are 255 alpha and 255 beta electrons Requested basis set is 6-31G(d) There are 357 shells and 1158 basis functions Total QAlloc Memory Limit 30000 MB Mega-Array Size 3911 MB MEM_STATIC part 4000 MB Discretize the solute cavity surface with Lebedev spheres Using 110 Lebedev grid points for each H atom Using 194 Lebedev grid points for other atoms Atomic van der Waals radii will be scaled by 1.20 Remove points where switching function is < 1.0e-08 Keep 6625 surface tesserae and discard 10973 interior tesserae Molecular Surface Area = 904.646 Angst**2 A cutoff of 1.0D-11 yielded 17939 shell pairs There are 204446 function pairs Smallest overlap matrix eigenvalue = 1.32E-04 Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000298 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 510.000001 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 + 0.8000 wPBE + LR-HF Correlation: 1.0000 PBE Using SG-1 standard quadrature grid using 16 threads for integral computing ------------------------------------------------------- OpenMP Integral computing Module Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh ------------------------------------------------------- A restricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-08 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -4135.2998449765 2.41e-02 2 -4111.7570938449 2.50e-03 3 -4110.8505241861 3.77e-03 4 -4112.6718668144 3.83e-04 5 -4112.6916257589 1.69e-04 6 -4112.6959319491 5.60e-05 7 -4112.6964368795 1.36e-05 8 -4112.6964682503 4.74e-06 9 -4112.6964726925 2.03e-06 10 -4112.6964736243 8.09e-07 11 -4112.6964737980 3.64e-07 12 -4112.6964738378 1.10e-07 13 -4112.6964738466 4.19e-08 14 -4112.6964738468 2.42e-08 15 -4112.6964738435 8.68e-09 Convergence criterion met --------------------------------------- SCF time: CPU 5031.54s wall 413.00s ************** Final PCM Free Energy Summary ************** G_electrostatic = -0.06874175 hartree = -43.13610219 kcal/mol G_cavitation = 0.00000000 hartree = 0.00000000 kcal/mol G_dispersion = 0.00000000 hartree = 0.00000000 kcal/mol G_repulsion = 0.00000000 hartree = 0.00000000 kcal/mol -------------------------------------------------- Non-electrostatic Free Energy = 0.00000000 hartree = 0.00000000 kcal/mol Total = -0.06874175 hartree = -43.13610219 kcal/mol -------------------------------------------------- SCF Energy (H0 + V/2) = -4112.69647384 Solute Internal Energy (H0) = -4112.62773209 Total Free Energy (H0 + V/2 + non-elec) = -4112.69647384 hartree = -2580755.98868511 kcal/mol *********************************************************** SCF energy in the final basis set = -4112.6964738435 Total energy in the final basis set = -4112.6964738435 CIS/TDDFT memory preview: -------------------------- NOV = NOa*NVa + NOb*NVb = 460530 NRoots = 80, max iter = 300, max vectors = 24000 Size of each subspace vector: 3.51 Mb Davidson algorithm may add up to 2 x NOV x NRoots (= 562.2 Mb) per iteration Max memory = 168651.1 Mb (worst case scenario) Currently available memory = 30000.0 Mb In case of problems: (a) increase memory (MEM_TOTAL = 168652 can hold 24000 subspace vectors), or (b) request fewer states (CIS_N_ROOTS = 14 will fit in current MEM_TOTAL), or (c) reduce MAX_CIS_SUBSPACE (= 4269 will fit in current MEM_TOTAL). Reducing MAX_CIS_SUBSPACE may hamper convergence. Direct TDDFT/TDA calculation will be performed Exchange: 0.2000 Hartree-Fock + 0.8000 wPBE + LR-HF Correlation: 1.0000 PBE Using SG-1 standard quadrature grid Singlet excitation energies requested Adding PCM contribution to the XC response (LR-PCM) CIS energy converged when residual is below 10e- 8 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 80 0.006137 0.000148 2 0 80 0.002842 0.000098 3 0 80 0.002124 0.000068 4 0 80 0.001416 0.000065 5 0 80 0.001028 0.000064 6 0 80 0.000520 0.000028 7 0 80 0.000218 0.000014 8 10 70 0.000088 0.000008 9 21 59 0.000029 0.000003 10 31 49 0.000009 0.000001 11 40 40 0.000003 0.000000 12 60 20 0.000001 0.000000 13 73 7 0.000000 0.000000 14 80 0 0.000000 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 3.4407 Total energy for state 1: -4112.57002897 au Multiplicity: Singlet Trans. Mom.: -1.6117 X -1.2316 Y -0.4623 Z Strength : 0.3648593178 D( 253) --> V( 2) amplitude = -0.2128 D( 254) --> V( 1) amplitude = 0.4823 D( 254) --> V( 2) amplitude = -0.4256 D( 255) --> V( 1) amplitude = 0.5621 D( 255) --> V( 2) amplitude = -0.2593 Excited state 2: excitation energy (eV) = 3.4540 Total energy for state 2: -4112.56954111 au Multiplicity: Singlet Trans. Mom.: 1.5800 X -0.8516 Y -0.2500 Z Strength : 0.2779146787 D( 253) --> V( 1) amplitude = -0.2420 D( 255) --> V( 1) amplitude = 0.4893 D( 255) --> V( 2) amplitude = 0.7292 Excited state 3: excitation energy (eV) = 3.6305 Total energy for state 3: -4112.56305653 au Multiplicity: Singlet Trans. Mom.: 0.0695 X 1.1681 Y 0.0129 Z Strength : 0.1218115348 D( 254) --> V( 1) amplitude = 0.4698 D( 254) --> V( 3) amplitude = -0.3864 D( 254) --> V( 7) amplitude = -0.2629 D( 255) --> V( 1) amplitude = -0.3219 D( 255) --> V( 2) amplitude = 0.2595 D( 255) --> V( 3) amplitude = 0.3895 D( 255) --> V( 8) amplitude = 0.2688 Excited state 4: excitation energy (eV) = 3.6671 Total energy for state 4: -4112.56171050 au Multiplicity: Singlet Trans. Mom.: -0.2330 X -0.4961 Y 0.1927 Z Strength : 0.0303204294 D( 254) --> V( 1) amplitude = 0.3965 D( 254) --> V( 3) amplitude = 0.6001 D( 255) --> V( 1) amplitude = -0.2776 D( 255) --> V( 2) amplitude = 0.2766 D( 255) --> V( 3) amplitude = -0.3869 Excited state 5: excitation energy (eV) = 3.7402 Total energy for state 5: -4112.55902323 au Multiplicity: Singlet Trans. Mom.: -0.6598 X -0.4096 Y 0.1100 Z Strength : 0.0563673871 D( 254) --> V( 1) amplitude = 0.2796 D( 254) --> V( 2) amplitude = 0.8165 D( 255) --> V( 1) amplitude = 0.3013 D( 255) --> V( 2) amplitude = -0.2217 Excited state 6: excitation energy (eV) = 3.8397 Total energy for state 6: -4112.55536800 au Multiplicity: Singlet Trans. Mom.: -0.3574 X 0.5589 Y -0.0563 Z Strength : 0.0416974352 D( 255) --> V( 4) amplitude = 0.7152 D( 255) --> V( 7) amplitude = 0.2277 D( 255) --> V( 9) amplitude = 0.2145 Excited state 7: excitation energy (eV) = 3.8560 Total energy for state 7: -4112.55476786 au Multiplicity: Singlet Trans. Mom.: 0.4840 X -0.8726 Y 0.1548 Z Strength : 0.0963309721 D( 254) --> V( 3) amplitude = 0.5535 D( 255) --> V( 3) amplitude = 0.6709 Excited state 8: excitation energy (eV) = 3.9142 Total energy for state 8: -4112.55262870 au Multiplicity: Singlet Trans. Mom.: 0.8396 X -0.3524 Y 0.0039 Z Strength : 0.0795106637 D( 253) --> V( 6) amplitude = 0.2404 D( 254) --> V( 6) amplitude = 0.5487 D( 255) --> V( 4) amplitude = -0.2255 D( 255) --> V( 6) amplitude = 0.5631 Excited state 9: excitation energy (eV) = 3.9391 Total energy for state 9: -4112.55171524 au Multiplicity: Singlet Trans. Mom.: 0.1108 X 0.6462 Y 0.1058 Z Strength : 0.0425639557 D( 254) --> V( 1) amplitude = -0.2796 D( 254) --> V( 5) amplitude = -0.2274 D( 254) --> V( 7) amplitude = -0.3309 D( 255) --> V( 3) amplitude = -0.2353 D( 255) --> V( 4) amplitude = 0.2578 D( 255) --> V( 5) amplitude = 0.4680 D( 255) --> V( 8) amplitude = 0.4265 Excited state 10: excitation energy (eV) = 3.9785 Total energy for state 10: -4112.55026610 au Multiplicity: Singlet Trans. Mom.: -0.5736 X -0.3520 Y -0.0402 Z Strength : 0.0443073859 D( 254) --> V( 4) amplitude = -0.4676 D( 254) --> V( 5) amplitude = 0.4856 D( 254) --> V( 6) amplitude = -0.2334 D( 254) --> V( 7) amplitude = -0.2521 D( 255) --> V( 5) amplitude = -0.3751 Excited state 11: excitation energy (eV) = 4.1628 Total energy for state 11: -4112.54349436 au Multiplicity: Singlet Trans. Mom.: -0.3140 X 0.7648 Y 0.2010 Z Strength : 0.0738279019 D( 250) --> V( 1) amplitude = 0.4295 D( 250) --> V( 2) amplitude = 0.4485 D( 252) --> V( 2) amplitude = 0.2201 D( 253) --> V( 1) amplitude = 0.2768 D( 253) --> V( 2) amplitude = 0.2795 D( 254) --> V( 4) amplitude = 0.2532 Excited state 12: excitation energy (eV) = 4.1835 Total energy for state 12: -4112.54273412 au Multiplicity: Singlet Trans. Mom.: -1.5384 X -0.7629 Y -0.1490 Z Strength : 0.3045072785 D( 252) --> V( 1) amplitude = -0.3843 D( 252) --> V( 2) amplitude = 0.4018 D( 253) --> V( 1) amplitude = 0.4376 D( 253) --> V( 2) amplitude = -0.3245 D( 254) --> V( 1) amplitude = -0.2136 Excited state 13: excitation energy (eV) = 4.2064 Total energy for state 13: -4112.54189282 au Multiplicity: Singlet Trans. Mom.: -0.5864 X -1.1254 Y 0.0451 Z Strength : 0.1661685841 D( 254) --> V( 5) amplitude = 0.5277 D( 255) --> V( 5) amplitude = 0.5137 D( 255) --> V( 6) amplitude = -0.4434 D( 255) --> V( 10) amplitude = 0.2237 Excited state 14: excitation energy (eV) = 4.2182 Total energy for state 14: -4112.54145902 au Multiplicity: Singlet Trans. Mom.: 0.6336 X -0.6385 Y -0.1426 Z Strength : 0.0857182293 D( 254) --> V( 4) amplitude = 0.3902 D( 254) --> V( 5) amplitude = 0.2736 D( 254) --> V( 6) amplitude = -0.3241 D( 254) --> V( 8) amplitude = -0.2682 D( 255) --> V( 6) amplitude = 0.2747 D( 255) --> V( 7) amplitude = -0.3869 Excited state 15: excitation energy (eV) = 4.2402 Total energy for state 15: -4112.54064769 au Multiplicity: Singlet Trans. Mom.: 1.0113 X -0.1625 Y -0.0011 Z Strength : 0.1089969711 D( 254) --> V( 4) amplitude = 0.2812 D( 254) --> V( 6) amplitude = -0.3965 D( 254) --> V( 8) amplitude = 0.4181 D( 255) --> V( 6) amplitude = 0.2488 D( 255) --> V( 7) amplitude = 0.5097 Excited state 16: excitation energy (eV) = 4.2872 Total energy for state 16: -4112.53892289 au Multiplicity: Singlet Trans. Mom.: 0.2319 X -0.4758 Y -0.0833 Z Strength : 0.0301530384 D( 254) --> V( 4) amplitude = 0.4430 D( 254) --> V( 6) amplitude = 0.3001 D( 254) --> V( 7) amplitude = -0.3122 D( 255) --> V( 5) amplitude = -0.3174 D( 255) --> V( 6) amplitude = -0.3377 D( 255) --> V( 8) amplitude = 0.3582 Excited state 17: excitation energy (eV) = 4.4434 Total energy for state 17: -4112.53318261 au Multiplicity: Singlet Trans. Mom.: -1.3385 X -1.6813 Y 0.1419 Z Strength : 0.5049734973 D( 247) --> V( 3) amplitude = -0.2818 D( 249) --> V( 3) amplitude = -0.2332 D( 253) --> V( 3) amplitude = -0.2390 D( 254) --> V( 8) amplitude = 0.4301 D( 255) --> V( 7) amplitude = -0.3332 Excited state 18: excitation energy (eV) = 4.5023 Total energy for state 18: -4112.53101893 au Multiplicity: Singlet Trans. Mom.: -0.3616 X 1.1117 Y -0.0395 Z Strength : 0.1509008838 D( 250) --> V( 1) amplitude = -0.2887 D( 250) --> V( 2) amplitude = -0.2998 D( 253) --> V( 1) amplitude = 0.3814 D( 253) --> V( 2) amplitude = 0.4249 D( 253) --> V( 4) amplitude = -0.2150 Excited state 19: excitation energy (eV) = 4.5119 Total energy for state 19: -4112.53066389 au Multiplicity: Singlet Trans. Mom.: 0.5521 X -0.8473 Y -0.0037 Z Strength : 0.1130486287 D( 247) --> V( 3) amplitude = 0.2615 D( 249) --> V( 3) amplitude = 0.2286 D( 253) --> V( 1) amplitude = 0.2976 D( 253) --> V( 2) amplitude = -0.2218 D( 254) --> V( 7) amplitude = 0.3016 D( 255) --> V( 8) amplitude = 0.2870 Excited state 20: excitation energy (eV) = 4.5524 Total energy for state 20: -4112.52917669 au Multiplicity: Singlet Trans. Mom.: 2.3723 X -0.9401 Y 0.2679 Z Strength : 0.7342484558 D( 247) --> V( 3) amplitude = -0.2253 D( 249) --> V( 3) amplitude = -0.2597 D( 253) --> V( 1) amplitude = 0.2247 D( 253) --> V( 3) amplitude = -0.2504 D( 254) --> V( 7) amplitude = 0.3892 D( 254) --> V( 8) amplitude = -0.2931 D( 255) --> V( 8) amplitude = 0.3231 Excited state 21: excitation energy (eV) = 4.5725 Total energy for state 21: -4112.52843762 au Multiplicity: Singlet Trans. Mom.: 0.4386 X -2.1543 Y 0.2602 Z Strength : 0.5490291820 D( 253) --> V( 2) amplitude = 0.3501 D( 254) --> V( 7) amplitude = 0.3579 D( 254) --> V( 8) amplitude = 0.3598 D( 255) --> V( 7) amplitude = -0.2555 D( 255) --> V( 8) amplitude = 0.3062 Excited state 22: excitation energy (eV) = 4.6465 Total energy for state 22: -4112.52571932 au Multiplicity: Singlet Trans. Mom.: -0.9336 X -0.3958 Y 0.0200 Z Strength : 0.1170951232 D( 244) --> V( 1) amplitude = 0.2979 D( 244) --> V( 2) amplitude = -0.2799 D( 252) --> V( 1) amplitude = -0.2429 D( 252) --> V( 2) amplitude = 0.2638 D( 252) --> V( 6) amplitude = 0.3740 D( 253) --> V( 6) amplitude = -0.2655 Excited state 23: excitation energy (eV) = 4.6638 Total energy for state 23: -4112.52508406 au Multiplicity: Singlet Trans. Mom.: 0.2219 X -0.4495 Y -0.0757 Z Strength : 0.0293745870 D( 245) --> V( 1) amplitude = -0.3527 D( 245) --> V( 2) amplitude = -0.3693 D( 250) --> V( 1) amplitude = -0.2232 D( 250) --> V( 4) amplitude = 0.4192 D( 253) --> V( 4) amplitude = 0.2625 Excited state 24: excitation energy (eV) = 4.6705 Total energy for state 24: -4112.52483664 au Multiplicity: Singlet Trans. Mom.: 0.4433 X -0.4999 Y 0.0467 Z Strength : 0.0513239545 D( 253) --> V( 3) amplitude = 0.4708 D( 253) --> V( 8) amplitude = 0.2252 D( 255) --> V( 12) amplitude = -0.3694 Excited state 25: excitation energy (eV) = 4.7284 Total energy for state 25: -4112.52270729 au Multiplicity: Singlet Trans. Mom.: -1.1654 X 0.1377 Y -0.0424 Z Strength : 0.1597254182 D( 251) --> V( 3) amplitude = 0.2334 D( 253) --> V( 3) amplitude = 0.4390 D( 255) --> V( 12) amplitude = 0.5104 Excited state 26: excitation energy (eV) = 4.7867 Total energy for state 26: -4112.52056533 au Multiplicity: Singlet Trans. Mom.: -0.6728 X -1.6320 Y 0.1052 Z Strength : 0.3667324120 D( 251) --> V( 1) amplitude = -0.2146 D( 253) --> V( 4) amplitude = 0.2451 D( 253) --> V( 7) amplitude = 0.3066 D( 254) --> V( 8) amplitude = 0.2316 D( 254) --> V( 12) amplitude = 0.4069 D( 255) --> V( 7) amplitude = -0.2221 Excited state 27: excitation energy (eV) = 4.8370 Total energy for state 27: -4112.51871884 au Multiplicity: Singlet Trans. Mom.: 0.7850 X 0.2413 Y -0.3405 Z Strength : 0.0936713550 D( 243) --> V( 1) amplitude = -0.2331 D( 245) --> V( 1) amplitude = 0.2889 D( 245) --> V( 2) amplitude = 0.3073 D( 250) --> V( 9) amplitude = 0.3503 D( 251) --> V( 1) amplitude = 0.2342 D( 253) --> V( 4) amplitude = 0.2270 D( 253) --> V( 9) amplitude = 0.2186 D( 254) --> V( 12) amplitude = -0.2504 Excited state 28: excitation energy (eV) = 4.8429 Total energy for state 28: -4112.51850088 au Multiplicity: Singlet Trans. Mom.: 0.3973 X 1.0173 Y 0.1470 Z Strength : 0.1440807745 D( 244) --> V( 1) amplitude = 0.3799 D( 244) --> V( 2) amplitude = -0.3553 D( 252) --> V( 11) amplitude = 0.2765 Excited state 29: excitation energy (eV) = 4.8781 Total energy for state 29: -4112.51720646 au Multiplicity: Singlet Trans. Mom.: -0.4201 X 0.4138 Y -0.0515 Z Strength : 0.0418783641 D( 247) --> V( 3) amplitude = 0.2490 D( 251) --> V( 1) amplitude = 0.3216 D( 251) --> V( 2) amplitude = 0.3596 D( 253) --> V( 4) amplitude = -0.2240 D( 254) --> V( 12) amplitude = 0.4318 Excited state 30: excitation energy (eV) = 4.8944 Total energy for state 30: -4112.51660745 au Multiplicity: Singlet Trans. Mom.: 0.5710 X -0.3319 Y 0.1788 Z Strength : 0.0561366410 D( 246) --> V( 3) amplitude = -0.2559 D( 247) --> V( 3) amplitude = -0.3175 D( 251) --> V( 1) amplitude = 0.4681 D( 251) --> V( 2) amplitude = 0.2847 D( 253) --> V( 5) amplitude = -0.2191 Excited state 31: excitation energy (eV) = 4.9225 Total energy for state 31: -4112.51557454 au Multiplicity: Singlet Trans. Mom.: 0.6873 X -0.4973 Y -0.0005 Z Strength : 0.0867926880 D( 248) --> V( 1) amplitude = 0.3773 D( 248) --> V( 2) amplitude = -0.3023 D( 249) --> V( 1) amplitude = 0.2908 D( 249) --> V( 2) amplitude = -0.2593 D( 251) --> V( 2) amplitude = -0.3408 D( 253) --> V( 6) amplitude = 0.2322 D( 255) --> V( 12) amplitude = 0.2705 Excited state 32: excitation energy (eV) = 4.9402 Total energy for state 32: -4112.51492487 au Multiplicity: Singlet Trans. Mom.: 0.3042 X -0.1474 Y -0.1407 Z Strength : 0.0162265062 D( 246) --> V( 3) amplitude = -0.5338 D( 253) --> V( 4) amplitude = -0.2163 D( 253) --> V( 5) amplitude = 0.2442 D( 253) --> V( 8) amplitude = 0.2359 Excited state 33: excitation energy (eV) = 4.9663 Total energy for state 33: -4112.51396424 au Multiplicity: Singlet Trans. Mom.: -0.1350 X -0.1583 Y -0.0624 Z Strength : 0.0057393230 D( 243) --> V( 2) amplitude = -0.2350 D( 250) --> V( 9) amplitude = 0.2125 D( 251) --> V( 2) amplitude = -0.3291 D( 253) --> V( 4) amplitude = -0.2798 D( 253) --> V( 5) amplitude = -0.2258 D( 253) --> V( 7) amplitude = -0.2461 D( 254) --> V( 12) amplitude = 0.3389 Excited state 34: excitation energy (eV) = 4.9946 Total energy for state 34: -4112.51292477 au Multiplicity: Singlet Trans. Mom.: 0.7454 X -0.3055 Y 0.1309 Z Strength : 0.0815083784 D( 241) --> V( 3) amplitude = 0.2254 D( 246) --> V( 3) amplitude = 0.2187 D( 253) --> V( 8) amplitude = 0.3818 D( 255) --> V( 12) amplitude = 0.3022 Excited state 35: excitation energy (eV) = 5.0403 Total energy for state 35: -4112.51124734 au Multiplicity: Singlet Trans. Mom.: -0.5043 X -0.0803 Y -0.1743 Z Strength : 0.0359540222 D( 253) --> V( 5) amplitude = -0.2506 D( 253) --> V( 6) amplitude = 0.2608 D( 253) --> V( 7) amplitude = 0.3428 D( 254) --> V( 12) amplitude = -0.2783 Excited state 36: excitation energy (eV) = 5.0912 Total energy for state 36: -4112.50937432 au Multiplicity: Singlet Trans. Mom.: -0.6041 X -0.4117 Y 0.1464 Z Strength : 0.0693360554 D( 253) --> V( 4) amplitude = -0.2426 D( 253) --> V( 6) amplitude = -0.2973 D( 253) --> V( 7) amplitude = 0.3279 D( 255) --> V( 14) amplitude = 0.2734 Excited state 37: excitation energy (eV) = 5.1273 Total energy for state 37: -4112.50805065 au Multiplicity: Singlet Trans. Mom.: -0.0788 X 0.5710 Y 0.0012 Z Strength : 0.0417365684 D( 253) --> V( 5) amplitude = 0.3729 D( 253) --> V( 8) amplitude = -0.3633 D( 253) --> V( 10) amplitude = 0.2233 Excited state 38: excitation energy (eV) = 5.1341 Total energy for state 38: -4112.50779736 au Multiplicity: Singlet Trans. Mom.: 0.3472 X 0.2739 Y -0.1118 Z Strength : 0.0261729635 D( 247) --> V( 3) amplitude = -0.3382 D( 249) --> V( 3) amplitude = 0.4919 D( 252) --> V( 3) amplitude = -0.4285 Excited state 39: excitation energy (eV) = 5.1823 Total energy for state 39: -4112.50602802 au Multiplicity: Singlet Trans. Mom.: 0.5587 X -0.4617 Y -0.2520 Z Strength : 0.0747552551 D( 253) --> V( 6) amplitude = -0.2978 D( 253) --> V( 12) amplitude = 0.2248 D( 254) --> V( 15) amplitude = -0.2549 D( 255) --> V( 9) amplitude = 0.3474 Excited state 40: excitation energy (eV) = 5.1925 Total energy for state 40: -4112.50565458 au Multiplicity: Singlet Trans. Mom.: 0.9554 X 0.1970 Y -0.6431 Z Strength : 0.1736779230 D( 245) --> V( 2) amplitude = 0.2230 D( 255) --> V( 9) amplitude = 0.6036 D( 255) --> V( 15) amplitude = -0.2139 Excited state 41: excitation energy (eV) = 5.2479 Total energy for state 41: -4112.50361714 au Multiplicity: Singlet Trans. Mom.: -0.5704 X -0.6630 Y -0.2646 Z Strength : 0.1073503182 D( 237) --> V( 1) amplitude = -0.4676 D( 237) --> V( 2) amplitude = 0.4465 D( 252) --> V( 6) amplitude = 0.2907 Excited state 42: excitation energy (eV) = 5.2687 Total energy for state 42: -4112.50285437 au Multiplicity: Singlet Trans. Mom.: 0.2246 X 0.1729 Y 0.2291 Z Strength : 0.0171399986 D( 254) --> V( 10) amplitude = -0.4951 D( 255) --> V( 10) amplitude = 0.5232 Excited state 43: excitation energy (eV) = 5.3102 Total energy for state 43: -4112.50132905 au Multiplicity: Singlet Trans. Mom.: 0.5570 X -0.2295 Y -0.0995 Z Strength : 0.0484985961 D( 251) --> V( 4) amplitude = 0.5771 D( 251) --> V( 5) amplitude = 0.2650 Excited state 44: excitation energy (eV) = 5.3374 Total energy for state 44: -4112.50032789 au Multiplicity: Singlet Trans. Mom.: -0.7499 X 0.7787 Y 0.2657 Z Strength : 0.1620544601 D( 237) --> V( 1) amplitude = -0.2238 D( 237) --> V( 2) amplitude = 0.2149 D( 251) --> V( 4) amplitude = -0.2255 D( 254) --> V( 9) amplitude = 0.2161 D( 254) --> V( 10) amplitude = 0.2932 D( 254) --> V( 13) amplitude = 0.2559 D( 255) --> V( 10) amplitude = 0.3110 Excited state 45: excitation energy (eV) = 5.3392 Total energy for state 45: -4112.50026171 au Multiplicity: Singlet Trans. Mom.: -0.7910 X 0.0873 Y 0.0498 Z Strength : 0.0831571821 D( 235) --> V( 1) amplitude = -0.2820 D( 235) --> V( 2) amplitude = -0.2945 D( 251) --> V( 4) amplitude = 0.3280 D( 252) --> V( 1) amplitude = -0.2148 D( 252) --> V( 2) amplitude = -0.2668 Excited state 46: excitation energy (eV) = 5.3539 Total energy for state 46: -4112.49972029 au Multiplicity: Singlet Trans. Mom.: -1.1246 X -0.6192 Y 0.0353 Z Strength : 0.2163345552 D( 235) --> V( 2) amplitude = 0.2197 D( 251) --> V( 6) amplitude = -0.2482 D( 252) --> V( 6) amplitude = 0.2436 D( 254) --> V( 9) amplitude = 0.3478 Excited state 47: excitation energy (eV) = 5.3648 Total energy for state 47: -4112.49932094 au Multiplicity: Singlet Trans. Mom.: -0.0911 X -0.4553 Y 0.1753 Z Strength : 0.0323778839 D( 235) --> V( 1) amplitude = -0.3082 D( 235) --> V( 2) amplitude = -0.3310 D( 248) --> V( 1) amplitude = -0.2463 D( 252) --> V( 1) amplitude = 0.2711 D( 252) --> V( 2) amplitude = 0.3949 Excited state 48: excitation energy (eV) = 5.3814 Total energy for state 48: -4112.49871181 au Multiplicity: Singlet Trans. Mom.: -0.9771 X -0.1099 Y 0.2014 Z Strength : 0.1328187848 D( 251) --> V( 6) amplitude = 0.2548 D( 254) --> V( 9) amplitude = 0.3270 D( 254) --> V( 10) amplitude = -0.2352 D( 255) --> V( 10) amplitude = -0.3244 Excited state 49: excitation energy (eV) = 5.3841 Total energy for state 49: -4112.49861193 au Multiplicity: Singlet Trans. Mom.: -1.1393 X 0.4738 Y -0.2064 Z Strength : 0.2064402566 D( 253) --> V( 8) amplitude = 0.2519 D( 254) --> V( 10) amplitude = 0.3650 Excited state 50: excitation energy (eV) = 5.4143 Total energy for state 50: -4112.49750062 au Multiplicity: Singlet Trans. Mom.: -0.4307 X 0.7408 Y 0.0276 Z Strength : 0.0975040766 D( 247) --> V( 1) amplitude = -0.2184 D( 248) --> V( 1) amplitude = -0.2163 D( 255) --> V( 9) amplitude = 0.2491 D( 255) --> V( 15) amplitude = 0.2525 Excited state 51: excitation energy (eV) = 5.4336 Total energy for state 51: -4112.49679257 au Multiplicity: Singlet Trans. Mom.: 0.4820 X -1.3478 Y -0.6079 Z Strength : 0.3219470129 D( 248) --> V( 6) amplitude = 0.3610 D( 249) --> V( 6) amplitude = 0.3063 D( 251) --> V( 6) amplitude = 0.2732 D( 254) --> V( 11) amplitude = -0.2406 D( 255) --> V( 11) amplitude = -0.2135 Excited state 52: excitation energy (eV) = 5.4382 Total energy for state 52: -4112.49662191 au Multiplicity: Singlet Trans. Mom.: -0.3382 X 0.0569 Y -0.1871 Z Strength : 0.0203331226 D( 247) --> V( 5) amplitude = -0.2438 D( 249) --> V( 5) amplitude = 0.2765 D( 252) --> V( 5) amplitude = -0.2131 D( 254) --> V( 9) amplitude = -0.2573 D( 255) --> V( 13) amplitude = 0.3276 Excited state 53: excitation energy (eV) = 5.4431 Total energy for state 53: -4112.49644296 au Multiplicity: Singlet Trans. Mom.: -0.2616 X -1.2478 Y 0.0995 Z Strength : 0.2180621471 D( 251) --> V( 1) amplitude = 0.2966 D( 251) --> V( 2) amplitude = -0.2490 D( 252) --> V( 1) amplitude = 0.2249 D( 254) --> V( 9) amplitude = -0.2743 D( 255) --> V( 14) amplitude = 0.2955 Excited state 54: excitation energy (eV) = 5.4544 Total energy for state 54: -4112.49602967 au Multiplicity: Singlet Trans. Mom.: 0.6477 X 0.2175 Y -0.3396 Z Strength : 0.0777891392 D( 249) --> V( 5) amplitude = 0.2936 D( 254) --> V( 9) amplitude = 0.3945 Excited state 55: excitation energy (eV) = 5.4639 Total energy for state 55: -4112.49567779 au Multiplicity: Singlet Trans. Mom.: 0.3937 X 0.4936 Y 0.2189 Z Strength : 0.0597660253 D( 248) --> V( 2) amplitude = 0.2567 D( 251) --> V( 1) amplitude = 0.3136 D( 251) --> V( 2) amplitude = -0.2592 D( 254) --> V( 9) amplitude = 0.2233 D( 255) --> V( 11) amplitude = 0.2762 Excited state 56: excitation energy (eV) = 5.4839 Total energy for state 56: -4112.49494385 au Multiplicity: Singlet Trans. Mom.: 0.8458 X -0.9119 Y 0.0436 Z Strength : 0.2080870392 D( 236) --> V( 3) amplitude = 0.5636 D( 238) --> V( 3) amplitude = -0.2247 D( 241) --> V( 3) amplitude = -0.2415 D( 254) --> V( 9) amplitude = 0.2760 Excited state 57: excitation energy (eV) = 5.5193 Total energy for state 57: -4112.49364289 au Multiplicity: Singlet Trans. Mom.: 0.7258 X 0.5368 Y -0.3579 Z Strength : 0.1275183743 D( 253) --> V( 7) amplitude = -0.2228 D( 255) --> V( 14) amplitude = 0.2243 D( 255) --> V( 15) amplitude = 0.4128 Excited state 58: excitation energy (eV) = 5.5300 Total energy for state 58: -4112.49325103 au Multiplicity: Singlet Trans. Mom.: -0.1079 X -0.5707 Y 0.2831 Z Strength : 0.0565554261 D( 247) --> V( 2) amplitude = 0.3558 D( 248) --> V( 1) amplitude = 0.2781 D( 248) --> V( 2) amplitude = 0.3867 D( 252) --> V( 2) amplitude = 0.2426 Excited state 59: excitation energy (eV) = 5.5606 Total energy for state 59: -4112.49212574 au Multiplicity: Singlet Trans. Mom.: -0.2401 X 0.8539 Y 0.3320 Z Strength : 0.1222050236 D( 236) --> V( 3) amplitude = 0.2327 D( 254) --> V( 14) amplitude = 0.3386 D( 254) --> V( 16) amplitude = 0.2778 Excited state 60: excitation energy (eV) = 5.5725 Total energy for state 60: -4112.49168978 au Multiplicity: Singlet Trans. Mom.: -1.3533 X 0.4551 Y -0.4314 Z Strength : 0.3037137519 D( 254) --> V( 11) amplitude = 0.2484 D( 254) --> V( 14) amplitude = 0.2140 D( 254) --> V( 16) amplitude = 0.2661 D( 255) --> V( 11) amplitude = 0.2497 Excited state 61: excitation energy (eV) = 5.5977 Total energy for state 61: -4112.49076100 au Multiplicity: Singlet Trans. Mom.: -0.0128 X -0.9904 Y 0.3347 Z Strength : 0.1499067918 D( 243) --> V( 1) amplitude = 0.2164 D( 255) --> V( 15) amplitude = 0.3459 Excited state 62: excitation energy (eV) = 5.6079 Total energy for state 62: -4112.49038658 au Multiplicity: Singlet Trans. Mom.: -0.3080 X -0.8093 Y 0.3908 Z Strength : 0.1240175954 D( 254) --> V( 13) amplitude = -0.3248 D( 255) --> V( 11) amplitude = 0.3744 D( 255) --> V( 13) amplitude = -0.2382 D( 255) --> V( 14) amplitude = 0.2490 Excited state 63: excitation energy (eV) = 5.6294 Total energy for state 63: -4112.48959831 au Multiplicity: Singlet Trans. Mom.: -0.3617 X 0.7234 Y -0.1200 Z Strength : 0.0922007148 D( 251) --> V( 3) amplitude = 0.6226 D( 253) --> V( 3) amplitude = -0.3129 Excited state 64: excitation energy (eV) = 5.6338 Total energy for state 64: -4112.48943457 au Multiplicity: Singlet Trans. Mom.: 0.1257 X -0.1286 Y 0.0223 Z Strength : 0.0045305108 D( 248) --> V( 3) amplitude = 0.4417 D( 252) --> V( 3) amplitude = -0.3629 D( 254) --> V( 13) amplitude = 0.2241 Excited state 65: excitation energy (eV) = 5.6647 Total energy for state 65: -4112.48830120 au Multiplicity: Singlet Trans. Mom.: -0.0586 X 0.5680 Y -0.2271 Z Strength : 0.0524015666 D( 254) --> V( 11) amplitude = 0.5140 D( 255) --> V( 11) amplitude = -0.4286 Excited state 66: excitation energy (eV) = 5.6899 Total energy for state 66: -4112.48737289 au Multiplicity: Singlet Trans. Mom.: -0.2566 X 0.4993 Y -0.5958 Z Strength : 0.0934191936 D( 246) --> V( 3) amplitude = -0.2435 D( 247) --> V( 3) amplitude = 0.2652 D( 248) --> V( 3) amplitude = 0.2527 D( 254) --> V( 11) amplitude = -0.2136 D( 254) --> V( 14) amplitude = -0.2172 D( 255) --> V( 11) amplitude = 0.2218 Excited state 67: excitation energy (eV) = 5.7013 Total energy for state 67: -4112.48695310 au Multiplicity: Singlet Trans. Mom.: 0.4469 X -0.4623 Y -0.1560 Z Strength : 0.0611449412 D( 248) --> V( 3) amplitude = -0.2429 D( 250) --> V( 1) amplitude = 0.2933 D( 250) --> V( 2) amplitude = -0.2910 Excited state 68: excitation energy (eV) = 5.7037 Total energy for state 68: -4112.48686671 au Multiplicity: Singlet Trans. Mom.: 0.2187 X 0.0855 Y -0.0237 Z Strength : 0.0077859998 D( 252) --> V( 4) amplitude = 0.2663 D( 252) --> V( 7) amplitude = 0.2830 D( 253) --> V( 12) amplitude = -0.3050 D( 254) --> V( 11) amplitude = 0.2142 D( 254) --> V( 13) amplitude = -0.2180 D( 254) --> V( 15) amplitude = -0.2628 D( 255) --> V( 11) amplitude = -0.2305 D( 255) --> V( 14) amplitude = -0.2189 Excited state 69: excitation energy (eV) = 5.7387 Total energy for state 69: -4112.48558128 au Multiplicity: Singlet Trans. Mom.: -0.3794 X 0.4316 Y 0.0429 Z Strength : 0.0466822983 D( 250) --> V( 1) amplitude = -0.2615 D( 250) --> V( 2) amplitude = 0.2251 D( 251) --> V( 7) amplitude = -0.2322 D( 252) --> V( 8) amplitude = -0.2646 D( 255) --> V( 13) amplitude = 0.3020 Excited state 70: excitation energy (eV) = 5.7702 Total energy for state 70: -4112.48442289 au Multiplicity: Singlet Trans. Mom.: -0.2223 X 0.4257 Y 0.3597 Z Strength : 0.0508985436 D( 244) --> V( 6) amplitude = 0.2321 D( 250) --> V( 1) amplitude = 0.3314 D( 250) --> V( 2) amplitude = -0.3287 Excited state 71: excitation energy (eV) = 5.7930 Total energy for state 71: -4112.48358381 au Multiplicity: Singlet Trans. Mom.: 0.8260 X 0.2091 Y -0.1324 Z Strength : 0.1055229007 D( 251) --> V( 7) amplitude = 0.2936 D( 251) --> V( 8) amplitude = -0.3022 D( 252) --> V( 7) amplitude = 0.2810 D( 254) --> V( 15) amplitude = 0.3270 Excited state 72: excitation energy (eV) = 5.8181 Total energy for state 72: -4112.48266189 au Multiplicity: Singlet Trans. Mom.: 0.3657 X -0.0261 Y 0.3605 Z Strength : 0.0376792232 D( 236) --> V( 3) amplitude = 0.2872 D( 241) --> V( 3) amplitude = 0.2957 D( 246) --> V( 4) amplitude = 0.2710 D( 246) --> V( 5) amplitude = -0.5468 D( 248) --> V( 3) amplitude = 0.2634 Excited state 73: excitation energy (eV) = 5.8620 Total energy for state 73: -4112.48104802 au Multiplicity: Singlet Trans. Mom.: 0.2458 X -0.2107 Y -0.0373 Z Strength : 0.0152545329 D( 248) --> V( 5) amplitude = -0.2153 D( 251) --> V( 7) amplitude = 0.3206 D( 251) --> V( 8) amplitude = 0.2589 D( 252) --> V( 4) amplitude = 0.3264 D( 253) --> V( 12) amplitude = 0.2584 Excited state 74: excitation energy (eV) = 5.8996 Total energy for state 74: -4112.47966630 au Multiplicity: Singlet Trans. Mom.: -0.1674 X -0.3837 Y 0.0965 Z Strength : 0.0266773327 D( 248) --> V( 5) amplitude = -0.2424 D( 251) --> V( 5) amplitude = -0.2518 D( 252) --> V( 5) amplitude = 0.2569 D( 252) --> V( 8) amplitude = 0.4108 Excited state 75: excitation energy (eV) = 5.9234 Total energy for state 75: -4112.47879310 au Multiplicity: Singlet Trans. Mom.: 0.1912 X -0.1245 Y 0.3332 Z Strength : 0.0236700354 D( 245) --> V( 4) amplitude = 0.3822 D( 250) --> V( 9) amplitude = 0.2554 D( 253) --> V( 9) amplitude = 0.3604 Excited state 76: excitation energy (eV) = 5.9268 Total energy for state 76: -4112.47866834 au Multiplicity: Singlet Trans. Mom.: 0.6386 X -0.9111 Y 0.0798 Z Strength : 0.1806765840 D( 245) --> V( 4) amplitude = 0.3155 D( 248) --> V( 4) amplitude = 0.2441 D( 248) --> V( 7) amplitude = 0.2610 D( 251) --> V( 7) amplitude = -0.2349 Excited state 77: excitation energy (eV) = 5.9378 Total energy for state 77: -4112.47826321 au Multiplicity: Singlet Trans. Mom.: -0.4287 X -0.6961 Y -0.0688 Z Strength : 0.0979005096 D( 247) --> V( 6) amplitude = -0.4207 D( 248) --> V( 4) amplitude = 0.2174 D( 248) --> V( 6) amplitude = -0.3050 D( 249) --> V( 6) amplitude = 0.2769 D( 252) --> V( 7) amplitude = 0.2202 Excited state 78: excitation energy (eV) = 5.9484 Total energy for state 78: -4112.47787596 au Multiplicity: Singlet Trans. Mom.: 0.3088 X 0.3341 Y 0.0485 Z Strength : 0.0305024284 D( 245) --> V( 4) amplitude = 0.2874 D( 247) --> V( 1) amplitude = 0.2743 D( 248) --> V( 1) amplitude = -0.2313 Excited state 79: excitation energy (eV) = 5.9657 Total energy for state 79: -4112.47723804 au Multiplicity: Singlet Trans. Mom.: 0.0387 X -0.1845 Y 0.0314 Z Strength : 0.0053360414 D( 245) --> V( 4) amplitude = 0.3347 D( 249) --> V( 1) amplitude = 0.2201 D( 251) --> V( 5) amplitude = 0.2937 Excited state 80: excitation energy (eV) = 5.9698 Total energy for state 80: -4112.47708931 au Multiplicity: Singlet Trans. Mom.: 0.0803 X -0.3343 Y -0.1880 Z Strength : 0.0224618938 D( 244) --> V( 6) amplitude = -0.3180 D( 255) --> V( 17) amplitude = -0.2678 --------------------------------------------------- SETman timing summary (seconds) CPU time 57489.75s System time 0.09s Wall time 7699.55s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -89.1365 -89.1354 -89.1346 -19.2123 -19.2104 -19.2069 -19.2019 -19.2016 -19.2016 -14.4471 -14.4440 -14.4435 -10.3094 -10.3066 -10.3055 -10.2929 -10.2919 -10.2893 -10.2875 -10.2869 -10.2869 -10.2850 -10.2847 -10.2839 -10.2830 -10.2830 -10.2819 -10.2808 -10.2802 -10.2788 -10.2782 -10.2777 -10.2772 -10.2771 -10.2738 -10.2736 -10.2736 -10.2682 -10.2664 -10.2634 -10.2624 -10.2621 -10.2615 -10.2612 -10.2609 -10.2608 -10.2607 -10.2599 -10.2598 -10.2590 -10.2572 -10.2569 -10.2561 -10.2541 -10.2533 -10.2503 -10.2472 -10.2458 -10.2445 -10.2431 -10.2426 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-0.5005 -0.4984 -0.4969 -0.4952 -0.4944 -0.4891 -0.4811 -0.4764 -0.4747 -0.4746 -0.4732 -0.4710 -0.4687 -0.4667 -0.4639 -0.4561 -0.4536 -0.4519 -0.4506 -0.4489 -0.4468 -0.4439 -0.4415 -0.4393 -0.4359 -0.4337 -0.4226 -0.4200 -0.4189 -0.4175 -0.4161 -0.4126 -0.4109 -0.4072 -0.4044 -0.4037 -0.4010 -0.3966 -0.3954 -0.3940 -0.3933 -0.3928 -0.3900 -0.3884 -0.3861 -0.3827 -0.3805 -0.3743 -0.3650 -0.3628 -0.3620 -0.3602 -0.3568 -0.3497 -0.3470 -0.3467 -0.3376 -0.3370 -0.3355 -0.3301 -0.3279 -0.3265 -0.3069 -0.3060 -0.3049 -0.3007 -0.2977 -0.2947 -0.2755 -0.2473 -0.2445 -- Virtual -- -0.0327 -0.0325 -0.0242 -0.0105 -0.0092 -0.0066 0.0101 0.0112 0.0177 0.0187 0.0255 0.0332 0.0475 0.0495 0.0500 0.0566 0.0608 0.0631 0.0822 0.0833 0.0857 0.0908 0.0967 0.1014 0.1043 0.1118 0.1146 0.1186 0.1273 0.1351 0.1363 0.1371 0.1538 0.1553 0.1593 0.1604 0.1617 0.1622 0.1710 0.1759 0.1784 0.1819 0.1868 0.1893 0.1928 0.1945 0.1954 0.1975 0.2016 0.2025 0.2046 0.2080 0.2102 0.2113 0.2123 0.2146 0.2162 0.2164 0.2184 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1.0310 1.0314 1.0367 1.0404 1.0407 1.0418 1.0451 1.0498 1.0515 1.0543 1.0549 1.0587 1.0606 1.0623 1.0628 1.0659 1.0689 1.0724 1.0744 1.0764 1.0778 1.0814 1.0835 1.0848 1.0878 1.0919 1.0961 1.1008 1.1120 1.1175 1.1219 1.1274 1.1300 1.1343 1.1373 1.1400 1.1455 1.1483 1.1495 1.1547 1.1592 1.1646 1.1685 1.1742 1.1768 1.1784 1.1814 1.1841 1.1892 1.1932 1.1963 1.1993 1.2005 1.2036 1.2056 1.2089 1.2118 1.2168 1.2199 1.2257 1.2277 1.2340 1.2386 1.2476 1.2513 1.2552 1.2606 1.2648 1.2672 1.2690 1.2718 1.2744 1.2765 1.2823 1.2854 1.2890 1.2903 1.2930 1.2967 1.3009 1.3033 1.3093 1.3113 1.3138 1.3161 1.3192 1.3224 1.3259 1.3300 1.3356 1.3400 1.3449 1.3508 1.3571 1.3636 1.3690 1.3730 1.3766 1.3786 1.3788 1.3816 1.3838 1.3923 1.3946 1.4076 1.4115 1.4164 1.4183 1.4252 1.4257 1.4307 1.4315 1.4374 1.4408 1.4457 1.4463 1.4491 1.4518 1.4531 1.4595 1.4626 1.4648 1.4673 1.4771 1.4797 1.4866 1.4877 1.4899 1.4961 1.4975 1.5032 1.5067 1.5099 1.5120 1.5134 1.5180 1.5197 1.5223 1.5242 1.5269 1.5310 1.5341 1.5407 1.5441 1.5465 1.5499 1.5539 1.5573 1.5583 1.5687 1.5741 1.5749 1.5798 1.5862 1.5904 1.5973 1.6040 1.6097 1.6112 1.6169 1.6194 1.6258 1.6296 1.6323 1.6381 1.6452 1.6522 1.6552 1.6628 1.6745 1.6883 1.7010 1.7049 1.7108 1.7218 1.7248 1.7310 1.7328 1.7332 1.7391 1.7411 1.7546 1.7603 1.7659 1.7707 1.7727 1.7769 1.7809 1.7838 1.7879 1.7930 1.7936 1.7974 1.8056 1.8084 1.8162 1.8175 1.8212 1.8236 1.8265 1.8315 1.8346 1.8364 1.8384 1.8399 1.8408 1.8438 1.8452 1.8460 1.8497 1.8541 1.8578 1.8595 1.8626 1.8644 1.8704 1.8719 1.8755 1.8760 1.8808 1.8829 1.8856 1.8866 1.8899 1.8929 1.8942 1.8993 1.9014 1.9051 1.9083 1.9095 1.9230 1.9288 1.9328 1.9352 1.9371 1.9415 1.9466 1.9477 1.9513 1.9535 1.9556 1.9600 1.9630 1.9646 1.9654 1.9708 1.9731 1.9791 1.9848 1.9893 1.9909 1.9967 2.0005 2.0048 2.0084 2.0107 2.0133 2.0156 2.0182 2.0208 2.0335 2.0420 2.0504 2.0531 2.0581 2.0627 2.0663 2.0684 2.0721 2.0759 2.0774 2.0796 2.0871 2.0884 2.0897 2.0913 2.0923 2.1026 2.1054 2.1099 2.1121 2.1162 2.1178 2.1226 2.1247 2.1277 2.1354 2.1392 2.1474 2.1479 2.1524 2.1587 2.1612 2.1659 2.1728 2.1763 2.1768 2.1802 2.1813 2.1865 2.1912 2.1928 2.1950 2.1964 2.2008 2.2011 2.2065 2.2075 2.2086 2.2117 2.2122 2.2189 2.2212 2.2244 2.2279 2.2311 2.2424 2.2433 2.2515 2.2551 2.2574 2.2595 2.2644 2.2672 2.2763 2.2803 2.2834 2.2858 2.2906 2.2917 2.2943 2.2973 2.2983 2.3023 2.3061 2.3089 2.3117 2.3126 2.3144 2.3181 2.3213 2.3243 2.3305 2.3373 2.3405 2.3446 2.3502 2.3545 2.3570 2.3611 2.3635 2.3684 2.3719 2.3750 2.3832 2.3848 2.3943 2.3995 2.4050 2.4327 2.4401 2.4460 2.4635 2.4719 2.4770 2.4842 2.4894 2.4930 2.5024 2.5079 2.5112 2.5193 2.5258 2.5432 2.5465 2.5507 2.5603 2.5693 2.5728 2.5789 2.5912 2.6020 2.6051 2.6085 2.6145 2.6178 2.6198 2.6241 2.6261 2.6306 2.6438 2.6552 2.6615 2.6632 2.6696 2.6728 2.6754 2.6798 2.6820 2.6875 2.6927 2.6946 2.6961 2.7011 2.7028 2.7034 2.7075 2.7119 2.7145 2.7221 2.7242 2.7253 2.7281 2.7330 2.7349 2.7410 2.7412 2.7431 2.7494 2.7581 2.7612 2.7643 2.7680 2.7754 2.7806 2.7862 2.7899 2.7965 2.8011 2.8066 2.8145 2.8206 2.8214 2.8218 2.8285 2.8299 2.8342 2.8410 2.8463 2.8486 2.8555 2.8688 2.8709 2.8766 2.8781 2.8815 2.8875 2.8991 2.9211 2.9410 2.9453 2.9507 2.9596 2.9718 2.9840 2.9903 3.0023 3.0098 3.0154 3.0342 3.0458 3.0567 3.0798 3.0863 3.1019 3.1319 3.1811 3.1949 3.2031 3.2340 3.2511 3.2644 3.3089 3.3121 3.3155 3.3389 3.3654 3.3909 3.4442 3.4471 3.4499 3.4602 3.4693 3.4908 3.6406 3.9325 3.9376 3.9453 3.9743 3.9746 3.9806 4.0270 4.0382 4.0441 4.1209 4.1270 4.1332 4.1392 4.1404 4.1458 4.1480 4.1497 4.1518 4.1627 4.1647 4.1673 4.1826 4.1858 4.1889 4.1954 4.2012 4.2062 4.2130 4.2133 4.2272 4.2407 4.2498 4.2571 4.2637 4.2893 4.2932 4.3049 4.3119 4.3322 4.3594 4.3694 4.3707 4.3828 4.3848 4.3876 4.4098 4.4210 4.4242 4.4443 4.4668 4.4756 4.4811 4.4839 4.4911 4.4939 4.5077 4.5239 4.5384 4.5765 4.5871 4.6497 4.6832 4.7112 4.7270 4.7337 4.7719 4.8152 4.8173 4.8285 4.8611 4.8838 5.0160 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.202827 2 H 0.210778 3 H 0.197497 4 H 0.186686 5 H 0.200322 6 H 0.188258 7 H 0.195811 8 H 0.205442 9 H 0.188216 10 H 0.214700 11 H 0.195000 12 H 0.188865 13 H 0.252372 14 H 0.224822 15 H 0.248965 16 H 0.225427 17 H 0.253378 18 H 0.228270 19 C 0.178963 20 C 0.042175 21 C -0.010721 22 C 0.226677 23 C 0.179380 24 C 0.087768 25 N -0.722024 26 C 0.311859 27 C 0.031547 28 C 0.063951 29 N -0.772904 30 C 0.286875 31 C 0.006811 32 N -0.768569 33 C 0.283992 34 C -0.243375 35 C -0.200666 36 C -0.185028 37 C -0.235174 38 C -0.194060 39 C -0.222231 40 C -0.201360 41 C -0.219352 42 C -0.185450 43 C -0.224259 44 C -0.206248 45 C -0.209471 46 C 0.228350 47 C 0.169406 48 C 0.202657 49 C -0.217847 50 C -0.249944 51 C 0.069950 52 C -0.207735 53 C -0.153841 54 C -0.230184 55 C -0.249379 56 C 0.083048 57 C -0.184400 58 C -0.169688 59 C -0.220675 60 C -0.273042 61 C 0.076795 62 C -0.191366 63 C -0.160618 64 H 0.229360 65 C 0.116774 66 C -0.297366 67 C -0.176648 68 C -0.192682 69 C -0.147930 70 C -0.188725 71 S 1.203541 72 O -0.555768 73 H 0.228100 74 H 0.210760 75 H 0.216182 76 H 0.231410 77 O -0.546722 78 H 0.229923 79 C 0.086233 80 C -0.254924 81 C -0.179013 82 C -0.197741 83 C -0.160409 84 C -0.216428 85 H 0.221621 86 H 0.213654 87 H 0.223637 88 H 0.226141 89 S 1.216713 90 O -0.566899 91 O -0.538355 92 H 0.237927 93 C 0.109222 94 C -0.291273 95 C -0.212239 96 C -0.159039 97 C -0.179951 98 C -0.188396 99 S 1.218101 100 H 0.217676 101 H 0.215506 102 H 0.220759 103 H 0.235323 104 O -0.528441 105 O -0.557848 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) -0.0000 Dipole Moment (Debye) X 2.9703 Y -0.0475 Z -21.1016 Tot 21.3097 Quadrupole Moments (Debye-Ang) XX -418.3696 XY 10.4498 YY -382.2374 XZ -9.8039 YZ -2.2765 ZZ -415.8072 Octopole Moments (Debye-Ang^2) XXX 575.3614 XXY -527.0539 XYY -458.5530 YYY 474.6598 XXZ -532.6633 XYZ 96.3564 YYZ -717.2439 XZZ 37.7508 YZZ -39.7243 ZZZ -165.2101 Hexadecapole Moments (Debye-Ang^3) XXXX -48334.4375 XXXY 887.8123 XXYY -14669.4319 XYYY 784.7112 YYYY -50685.8179 XXXZ -802.4759 XXYZ 2338.2155 XYYZ -526.3299 YYYZ -2839.3601 XXZZ -8940.6368 XYZZ 166.4052 YYZZ -10110.5700 XZZZ -328.8378 YZZZ -406.0258 ZZZZ -4175.9597 ----------------------------------------------------------------- Total job time: 8114.06s(wall), 62536.70s(cpu) Tue Jun 21 07:09:17 2022 ************************************************************* * * * Thank you very much for using Q-Chem. 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