Running Job 1 of 1 sp.inp qchem sp.inp_349440.0 /scratch/qchem/qchem349440/ 0 /mnt/software/qchem/exe/qcprog.exe_s sp.inp_349440.0 /scratch/qchem/qchem349440/ 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 11:49:02 2022 Host: 0 Scratch files written to /scratch/qchem/qchem349440// 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 0.9759273618 -5.2373394197 0.4459274064 H -3.2549674470 -2.5604067937 0.8661619028 H -1.2976626437 -6.2761693337 0.6186655340 H -3.3070550557 -4.9049790879 0.8167212272 H 3.9928333770 -1.2548891131 1.4803230563 H 6.1865441405 -0.1047565804 1.4251724611 H 6.3606791360 2.4285246113 0.9036109912 H 4.3706858584 3.7518493231 0.5479282278 H -0.7099795634 4.5129593567 0.5403475836 H -5.1139989744 2.0760779812 0.2195198401 H -4.9991650555 4.5821361807 0.5506350819 H -2.8455843563 5.7838749342 0.6665143765 H 2.9325397243 -4.0971464213 1.9152716235 H 2.5167168201 -1.3073838749 -1.3394537617 H 2.1124787776 4.6335258911 1.7625713290 H 0.6129040452 3.1119961899 -1.9113059488 H -5.1184556619 -0.1174245726 1.3161312790 H -2.2719642570 -1.0588760034 -1.7112804494 C 0.7688029514 -0.9360145681 0.6998351197 C -0.6363302348 -1.0000242888 0.6695322781 C 1.4946854440 0.2700768301 0.6280559320 C 0.8043829337 1.5202272637 0.5515251823 C -1.3032875504 0.2541392405 0.4835272973 C -0.6216072173 1.5414886799 0.4122500127 N 1.2605761291 -2.2756127159 0.7464420769 C 0.1574517409 -3.2117616600 0.7590835618 C -1.0721020940 -2.3999975599 0.7362494706 C 2.9269163156 0.5609627924 0.7933384299 N 1.7367189403 2.5302012419 0.4372573209 C 3.0552335716 2.0192647727 0.6158916508 C -1.6344741418 2.5627691817 0.4101114051 N -2.7064428206 0.5136959391 0.2852145758 C -2.9282917588 1.9009584340 0.3159134196 C 0.1302159036 -4.6264442208 0.6338541725 C -2.2945040604 -3.0685789490 0.8400792527 C -1.1657279074 -5.2492994949 0.7036471705 C -2.3400233555 -4.4506613208 0.8370262835 C 4.0655004511 -0.1884177987 1.1578076365 C 5.2801797024 0.4790570500 1.1369570837 C 5.3965695230 1.8529497893 0.8750959333 C 4.2716890508 2.6977938387 0.6788435164 C -1.6042697389 3.9621694931 0.5221603586 C -4.1458578269 2.5939168355 0.3314232059 C -4.0625591228 4.0223051767 0.4053338079 C -2.8376713952 4.6912862631 0.5214810382 C -3.6341723296 -0.4898867790 -0.1690122581 C 2.5171694261 -2.7683423053 0.2761340974 C 1.5071113194 3.8545724661 -0.0636648412 C 3.1697486246 -3.8324190437 0.9298402596 C 4.2998481656 -4.3717641132 0.3335298745 C 4.7775392955 -3.8874928596 -0.9080382617 C 4.2016895516 -2.7294254983 -1.4903515526 C 3.0330212701 -2.1995323481 -0.9073282137 C 1.7664967188 4.9614985127 0.7522709115 C 1.3886396303 6.2442042318 0.2759130037 C 0.7152501000 6.4353184284 -0.9934646631 C 0.5116973857 5.2903291165 -1.7997505811 C 0.8510363576 3.9976996731 -1.2901356741 C -4.8352718287 -0.7616614111 0.4219799262 C -5.6161251631 -1.8220824239 -0.0524060955 C -5.1693104669 -2.6484410378 -1.1194705481 C -3.9589551034 -2.4158983401 -1.7183026356 C -3.2072592796 -1.3196599965 -1.2401861892 H 4.6555488387 -2.3289919098 -2.4057390595 C 5.9192388481 -4.7127302373 -1.4213704570 C 6.4037343766 -5.6484614122 -0.4023806366 C 6.4978867679 -4.7237406967 -2.7052482887 C 7.6355387662 -5.5297498921 -2.9479884214 C 8.1055106638 -6.4015419872 -1.9080371218 C 7.4674402828 -6.5074267950 -0.6702418596 S 5.2955987065 -5.7212581976 0.9300997994 O 4.4288939434 -6.9321359250 0.8989879905 H 6.0857402678 -4.0763456806 -3.4479655982 H 8.1568561447 -5.5677300904 -3.8808324444 H 9.0616331198 -6.9230050014 -2.0222939036 H 7.8471149048 -7.2628462921 -0.0023748530 O 6.0076700422 -5.4225472225 2.2097245264 H -3.6639741303 -2.9638357616 -2.5886730814 C -6.1868558052 -3.7038251617 -1.3656995732 C -7.2727095319 -3.6798307980 -0.4668279016 C -6.1793385443 -4.6811566514 -2.3647701035 C -7.2462450781 -5.6104197100 -2.5003862585 C -8.3259434991 -5.5198151112 -1.6360469957 C -8.3846143118 -4.5343701736 -0.6100019138 H -5.3315332741 -4.7788924955 -3.0365883369 H -7.2718460084 -6.3113104540 -3.3124178156 H -9.1948208476 -6.1965524945 -1.6667014569 H -9.2052650086 -4.4817941192 0.1229381582 S -7.0853950042 -2.3870836136 0.7359376241 O -8.0639386209 -1.2479517011 0.5807596708 O -6.8064472348 -2.8977242793 2.0985269209 H -0.0860046326 5.4191199565 -2.7504484292 C 0.2883366146 7.8156585125 -1.1532898665 C 0.7042375208 8.6656564327 -0.1013045479 C -0.4640421566 8.4196139118 -2.1868993915 C -0.7973861628 9.7580779216 -2.1409703636 C -0.3844332525 10.5599218305 -1.0730148770 C 0.3715175896 10.0020013989 -0.0290144581 S 1.4532508561 7.7283107034 1.2146461310 H -0.8090471595 7.7874488457 -2.9727181251 H -1.3498946186 10.2877262783 -2.9305544809 H -0.6009563700 11.6453666164 -1.0984552978 H 0.6046967885 10.6519454605 0.7844224762 O 2.8162472001 8.2034119143 1.4982698261 O 0.5452089262 7.5054526553 2.3609739382 $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 0.9759273618 -5.2373394197 0.4459274064 2 H -3.2549674470 -2.5604067937 0.8661619028 3 H -1.2976626437 -6.2761693337 0.6186655340 4 H -3.3070550557 -4.9049790879 0.8167212272 5 H 3.9928333770 -1.2548891131 1.4803230563 6 H 6.1865441405 -0.1047565804 1.4251724611 7 H 6.3606791360 2.4285246113 0.9036109912 8 H 4.3706858584 3.7518493231 0.5479282278 9 H -0.7099795634 4.5129593567 0.5403475836 10 H -5.1139989744 2.0760779812 0.2195198401 11 H -4.9991650555 4.5821361807 0.5506350819 12 H -2.8455843563 5.7838749342 0.6665143765 13 H 2.9325397243 -4.0971464213 1.9152716235 14 H 2.5167168201 -1.3073838749 -1.3394537617 15 H 2.1124787776 4.6335258911 1.7625713290 16 H 0.6129040452 3.1119961899 -1.9113059488 17 H -5.1184556619 -0.1174245726 1.3161312790 18 H -2.2719642570 -1.0588760034 -1.7112804494 19 C 0.7688029514 -0.9360145681 0.6998351197 20 C -0.6363302348 -1.0000242888 0.6695322781 21 C 1.4946854440 0.2700768301 0.6280559320 22 C 0.8043829337 1.5202272637 0.5515251823 23 C -1.3032875504 0.2541392405 0.4835272973 24 C -0.6216072173 1.5414886799 0.4122500127 25 N 1.2605761291 -2.2756127159 0.7464420769 26 C 0.1574517409 -3.2117616600 0.7590835618 27 C -1.0721020940 -2.3999975599 0.7362494706 28 C 2.9269163156 0.5609627924 0.7933384299 29 N 1.7367189403 2.5302012419 0.4372573209 30 C 3.0552335716 2.0192647727 0.6158916508 31 C -1.6344741418 2.5627691817 0.4101114051 32 N -2.7064428206 0.5136959391 0.2852145758 33 C -2.9282917588 1.9009584340 0.3159134196 34 C 0.1302159036 -4.6264442208 0.6338541725 35 C -2.2945040604 -3.0685789490 0.8400792527 36 C -1.1657279074 -5.2492994949 0.7036471705 37 C -2.3400233555 -4.4506613208 0.8370262835 38 C 4.0655004511 -0.1884177987 1.1578076365 39 C 5.2801797024 0.4790570500 1.1369570837 40 C 5.3965695230 1.8529497893 0.8750959333 41 C 4.2716890508 2.6977938387 0.6788435164 42 C -1.6042697389 3.9621694931 0.5221603586 43 C -4.1458578269 2.5939168355 0.3314232059 44 C -4.0625591228 4.0223051767 0.4053338079 45 C -2.8376713952 4.6912862631 0.5214810382 46 C -3.6341723296 -0.4898867790 -0.1690122581 47 C 2.5171694261 -2.7683423053 0.2761340974 48 C 1.5071113194 3.8545724661 -0.0636648412 49 C 3.1697486246 -3.8324190437 0.9298402596 50 C 4.2998481656 -4.3717641132 0.3335298745 51 C 4.7775392955 -3.8874928596 -0.9080382617 52 C 4.2016895516 -2.7294254983 -1.4903515526 53 C 3.0330212701 -2.1995323481 -0.9073282137 54 C 1.7664967188 4.9614985127 0.7522709115 55 C 1.3886396303 6.2442042318 0.2759130037 56 C 0.7152501000 6.4353184284 -0.9934646631 57 C 0.5116973857 5.2903291165 -1.7997505811 58 C 0.8510363576 3.9976996731 -1.2901356741 59 C -4.8352718287 -0.7616614111 0.4219799262 60 C -5.6161251631 -1.8220824239 -0.0524060955 61 C -5.1693104669 -2.6484410378 -1.1194705481 62 C -3.9589551034 -2.4158983401 -1.7183026356 63 C -3.2072592796 -1.3196599965 -1.2401861892 64 H 4.6555488387 -2.3289919098 -2.4057390595 65 C 5.9192388481 -4.7127302373 -1.4213704570 66 C 6.4037343766 -5.6484614122 -0.4023806366 67 C 6.4978867679 -4.7237406967 -2.7052482887 68 C 7.6355387662 -5.5297498921 -2.9479884214 69 C 8.1055106638 -6.4015419872 -1.9080371218 70 C 7.4674402828 -6.5074267950 -0.6702418596 71 S 5.2955987065 -5.7212581976 0.9300997994 72 O 4.4288939434 -6.9321359250 0.8989879905 73 H 6.0857402678 -4.0763456806 -3.4479655982 74 H 8.1568561447 -5.5677300904 -3.8808324444 75 H 9.0616331198 -6.9230050014 -2.0222939036 76 H 7.8471149048 -7.2628462921 -0.0023748530 77 O 6.0076700422 -5.4225472225 2.2097245264 78 H -3.6639741303 -2.9638357616 -2.5886730814 79 C -6.1868558052 -3.7038251617 -1.3656995732 80 C -7.2727095319 -3.6798307980 -0.4668279016 81 C -6.1793385443 -4.6811566514 -2.3647701035 82 C -7.2462450781 -5.6104197100 -2.5003862585 83 C -8.3259434991 -5.5198151112 -1.6360469957 84 C -8.3846143118 -4.5343701736 -0.6100019138 85 H -5.3315332741 -4.7788924955 -3.0365883369 86 H -7.2718460084 -6.3113104540 -3.3124178156 87 H -9.1948208476 -6.1965524945 -1.6667014569 88 H -9.2052650086 -4.4817941192 0.1229381582 89 S -7.0853950042 -2.3870836136 0.7359376241 90 O -8.0639386209 -1.2479517011 0.5807596708 91 O -6.8064472348 -2.8977242793 2.0985269209 92 H -0.0860046326 5.4191199565 -2.7504484292 93 C 0.2883366146 7.8156585125 -1.1532898665 94 C 0.7042375208 8.6656564327 -0.1013045479 95 C -0.4640421566 8.4196139118 -2.1868993915 96 C -0.7973861628 9.7580779216 -2.1409703636 97 C -0.3844332525 10.5599218305 -1.0730148770 98 C 0.3715175896 10.0020013989 -0.0290144581 99 S 1.4532508561 7.7283107034 1.2146461310 100 H -0.8090471595 7.7874488457 -2.9727181251 101 H -1.3498946186 10.2877262783 -2.9305544809 102 H -0.6009563700 11.6453666164 -1.0984552978 103 H 0.6046967885 10.6519454605 0.7844224762 104 O 2.8162472001 8.2034119143 1.4982698261 105 O 0.5452089262 7.5054526553 2.3609739382 ---------------------------------------------------------------- Nuclear Repulsion Energy = 11273.55105257 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 6576 surface tesserae and discard 11022 interior tesserae Molecular Surface Area = 895.234 Angst**2 A cutoff of 1.0D-11 yielded 18098 shell pairs There are 206023 function pairs Smallest overlap matrix eigenvalue = 1.78E-04 Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000347 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 -4135.2333695677 2.41e-02 2 -4111.7692047225 2.48e-03 3 -4110.9038704248 3.71e-03 4 -4112.6710878894 3.73e-04 5 -4112.6898408051 1.68e-04 6 -4112.6942208944 5.31e-05 7 -4112.6946816122 1.33e-05 8 -4112.6947122702 4.63e-06 9 -4112.6947168752 1.84e-06 10 -4112.6947177788 7.38e-07 11 -4112.6947179419 3.71e-07 12 -4112.6947179823 1.23e-07 13 -4112.6947179926 4.17e-08 14 -4112.6947179909 2.41e-08 15 -4112.6947179869 8.08e-09 Convergence criterion met --------------------------------------- SCF time: CPU 4990.83s wall 411.00s ************** Final PCM Free Energy Summary ************** G_electrostatic = -0.06819501 hartree = -42.79301516 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 = -0.06819501 hartree = -42.79301516 kcal/mol -------------------------------------------------- SCF Energy (H0 + V/2) = -4112.69471799 Solute Internal Energy (H0) = -4112.62652298 Total Free Energy (H0 + V/2 + non-elec) = -4112.69471799 hartree = -2580754.88686846 kcal/mol *********************************************************** SCF energy in the final basis set = -4112.6947179869 Total energy in the final basis set = -4112.6947179869 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 0.006348 0.000166 2 0 80 0.002952 0.000085 3 0 80 0.002012 0.000060 4 0 80 0.001303 0.000046 5 0 80 0.000912 0.000057 6 0 80 0.000430 0.000034 7 0 80 0.000165 0.000014 8 9 71 0.000055 0.000004 9 26 54 0.000018 0.000001 10 36 44 0.000005 0.000000 11 46 34 0.000001 0.000000 12 62 18 0.000000 0.000000 13 80 0 0.000000 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 3.3572 Total energy for state 1: -4112.57134358 au Multiplicity: Singlet Trans. Mom.: -0.1439 X -1.4675 Y 0.2746 Z Strength : 0.1850380960 D( 253) --> V( 1) amplitude = 0.2600 D( 254) --> V( 1) amplitude = -0.4263 D( 255) --> V( 1) amplitude = 0.7972 Excited state 2: excitation energy (eV) = 3.4521 Total energy for state 2: -4112.56785450 au Multiplicity: Singlet Trans. Mom.: -1.0448 X -1.0800 Y -0.4208 Z Strength : 0.2059568566 D( 253) --> V( 3) amplitude = 0.2222 D( 254) --> V( 3) amplitude = 0.8431 Excited state 3: excitation energy (eV) = 3.4712 Total energy for state 3: -4112.56715190 au Multiplicity: Singlet Trans. Mom.: -1.8184 X 1.2691 Y 0.2716 Z Strength : 0.4244478170 D( 253) --> V( 2) amplitude = -0.3159 D( 254) --> V( 2) amplitude = 0.2363 D( 254) --> V( 3) amplitude = 0.2368 D( 255) --> V( 2) amplitude = 0.7851 Excited state 4: excitation energy (eV) = 3.5433 Total energy for state 4: -4112.56450564 au Multiplicity: Singlet Trans. Mom.: -0.2913 X 0.3017 Y -0.2655 Z Strength : 0.0213833642 D( 254) --> V( 1) amplitude = 0.7766 D( 255) --> V( 1) amplitude = 0.3856 Excited state 5: excitation energy (eV) = 3.6292 Total energy for state 5: -4112.56134589 au Multiplicity: Singlet Trans. Mom.: 0.3972 X -0.9150 Y -0.1337 Z Strength : 0.0900539738 D( 254) --> V( 1) amplitude = -0.2838 D( 254) --> V( 2) amplitude = 0.3469 D( 255) --> V( 1) amplitude = -0.2239 D( 255) --> V( 3) amplitude = 0.7078 D( 255) --> V( 7) amplitude = 0.2178 Excited state 6: excitation energy (eV) = 3.6967 Total energy for state 6: -4112.55886579 au Multiplicity: Singlet Trans. Mom.: 0.9991 X 0.4007 Y -0.0419 Z Strength : 0.1051053436 D( 254) --> V( 2) amplitude = 0.6422 D( 254) --> V( 5) amplitude = -0.2176 D( 255) --> V( 2) amplitude = -0.2283 D( 255) --> V( 3) amplitude = -0.5605 Excited state 7: excitation energy (eV) = 3.8309 Total energy for state 7: -4112.55393481 au Multiplicity: Singlet Trans. Mom.: -0.1132 X -0.4261 Y -0.0626 Z Strength : 0.0186135775 D( 254) --> V( 2) amplitude = -0.3918 D( 254) --> V( 4) amplitude = -0.2560 D( 254) --> V( 5) amplitude = -0.3353 D( 254) --> V( 8) amplitude = -0.2581 D( 255) --> V( 4) amplitude = 0.4776 D( 255) --> V( 7) amplitude = 0.3046 Excited state 8: excitation energy (eV) = 3.9247 Total energy for state 8: -4112.55048684 au Multiplicity: Singlet Trans. Mom.: 0.6037 X 0.6131 Y 0.0070 Z Strength : 0.0711969655 D( 254) --> V( 2) amplitude = -0.2818 D( 254) --> V( 4) amplitude = 0.4818 D( 254) --> V( 5) amplitude = -0.3241 D( 254) --> V( 8) amplitude = -0.2651 D( 255) --> V( 4) amplitude = -0.4580 D( 255) --> V( 7) amplitude = 0.2594 Excited state 9: excitation energy (eV) = 3.9534 Total energy for state 9: -4112.54943163 au Multiplicity: Singlet Trans. Mom.: -0.4079 X -1.1795 Y -0.0681 Z Strength : 0.1513129155 D( 255) --> V( 4) amplitude = 0.3045 D( 255) --> V( 5) amplitude = 0.6653 D( 255) --> V( 6) amplitude = 0.2323 Excited state 10: excitation energy (eV) = 4.0459 Total energy for state 10: -4112.54603222 au Multiplicity: Singlet Trans. Mom.: -1.6345 X 0.6974 Y -0.1402 Z Strength : 0.3149577861 D( 253) --> V( 5) amplitude = 0.2342 D( 254) --> V( 4) amplitude = 0.4566 D( 254) --> V( 5) amplitude = 0.2886 D( 254) --> V( 6) amplitude = -0.3527 D( 255) --> V( 4) amplitude = 0.2916 D( 255) --> V( 6) amplitude = -0.3265 Excited state 11: excitation energy (eV) = 4.0921 Total energy for state 11: -4112.54433487 au Multiplicity: Singlet Trans. Mom.: 0.4135 X -1.3862 Y 0.1541 Z Strength : 0.2121666914 D( 248) --> V( 1) amplitude = -0.3378 D( 250) --> V( 1) amplitude = -0.2489 D( 251) --> V( 1) amplitude = 0.4440 D( 252) --> V( 1) amplitude = -0.2310 D( 253) --> V( 1) amplitude = 0.4933 D( 255) --> V( 1) amplitude = -0.2122 Excited state 12: excitation energy (eV) = 4.1151 Total energy for state 12: -4112.54349060 au Multiplicity: Singlet Trans. Mom.: -0.0777 X -0.4492 Y -0.3281 Z Strength : 0.0318065768 D( 250) --> V( 2) amplitude = -0.3170 D( 252) --> V( 2) amplitude = 0.4798 D( 253) --> V( 2) amplitude = 0.4040 D( 254) --> V( 5) amplitude = 0.2521 D( 255) --> V( 2) amplitude = 0.2851 Excited state 13: excitation energy (eV) = 4.1465 Total energy for state 13: -4112.54233803 au Multiplicity: Singlet Trans. Mom.: -0.6417 X -0.5759 Y -0.1463 Z Strength : 0.0776952565 D( 247) --> V( 3) amplitude = 0.2548 D( 251) --> V( 3) amplitude = -0.2679 D( 253) --> V( 3) amplitude = 0.5758 D( 255) --> V( 8) amplitude = -0.2180 Excited state 14: excitation energy (eV) = 4.1689 Total energy for state 14: -4112.54151331 au Multiplicity: Singlet Trans. Mom.: 0.6634 X 0.9424 Y -0.1058 Z Strength : 0.1367928023 D( 254) --> V( 4) amplitude = 0.5478 D( 254) --> V( 6) amplitude = 0.3299 D( 255) --> V( 4) amplitude = 0.3526 D( 255) --> V( 6) amplitude = 0.2960 D( 255) --> V( 7) amplitude = -0.2553 Excited state 15: excitation energy (eV) = 4.2165 Total energy for state 15: -4112.53976306 au Multiplicity: Singlet Trans. Mom.: 0.3355 X -0.2436 Y 0.0388 Z Strength : 0.0179114324 D( 253) --> V( 3) amplitude = 0.2859 D( 254) --> V( 6) amplitude = 0.2487 D( 254) --> V( 7) amplitude = 0.4246 D( 255) --> V( 6) amplitude = -0.2850 D( 255) --> V( 8) amplitude = 0.4518 Excited state 16: excitation energy (eV) = 4.2895 Total energy for state 16: -4112.53708204 au Multiplicity: Singlet Trans. Mom.: -0.9391 X 1.1157 Y 0.1266 Z Strength : 0.2251867859 D( 254) --> V( 5) amplitude = 0.4799 D( 254) --> V( 6) amplitude = 0.6164 D( 255) --> V( 7) amplitude = 0.2719 Excited state 17: excitation energy (eV) = 4.3411 Total energy for state 17: -4112.53518620 au Multiplicity: Singlet Trans. Mom.: 0.9474 X 0.6282 Y 0.0275 Z Strength : 0.1375129977 D( 254) --> V( 7) amplitude = 0.3162 D( 254) --> V( 8) amplitude = -0.2239 D( 255) --> V( 5) amplitude = -0.3823 D( 255) --> V( 6) amplitude = 0.5912 D( 255) --> V( 8) amplitude = 0.2564 D( 255) --> V( 9) amplitude = 0.2630 Excited state 18: excitation energy (eV) = 4.4052 Total energy for state 18: -4112.53283074 au Multiplicity: Singlet Trans. Mom.: 0.0941 X -0.0115 Y -0.0390 Z Strength : 0.0011337042 D( 248) --> V( 1) amplitude = 0.5708 D( 252) --> V( 1) amplitude = -0.2526 D( 253) --> V( 1) amplitude = 0.5629 Excited state 19: excitation energy (eV) = 4.4431 Total energy for state 19: -4112.53143608 au Multiplicity: Singlet Trans. Mom.: -1.6660 X 1.3068 Y -0.0054 Z Strength : 0.4879994703 D( 247) --> V( 3) amplitude = -0.2838 D( 254) --> V( 7) amplitude = 0.2605 D( 254) --> V( 8) amplitude = 0.4436 D( 255) --> V( 7) amplitude = 0.3520 Excited state 20: excitation energy (eV) = 4.4836 Total energy for state 20: -4112.52994932 au Multiplicity: Singlet Trans. Mom.: -1.3630 X -2.4619 Y 0.1111 Z Strength : 0.8711691897 D( 254) --> V( 7) amplitude = -0.5074 D( 255) --> V( 7) amplitude = 0.2703 D( 255) --> V( 8) amplitude = 0.5403 Excited state 21: excitation energy (eV) = 4.5081 Total energy for state 21: -4112.52904805 au Multiplicity: Singlet Trans. Mom.: -1.0723 X 0.1005 Y -0.1210 Z Strength : 0.1297214609 D( 250) --> V( 2) amplitude = 0.4112 D( 253) --> V( 2) amplitude = 0.4260 D( 254) --> V( 8) amplitude = 0.2507 D( 255) --> V( 7) amplitude = 0.2291 Excited state 22: excitation energy (eV) = 4.5178 Total energy for state 22: -4112.52869120 au Multiplicity: Singlet Trans. Mom.: -1.0592 X 0.5850 Y -0.0476 Z Strength : 0.1623137410 D( 247) --> V( 3) amplitude = 0.5245 D( 253) --> V( 3) amplitude = -0.4056 D( 254) --> V( 8) amplitude = 0.2671 Excited state 23: excitation energy (eV) = 4.5470 Total energy for state 23: -4112.52761866 au Multiplicity: Singlet Trans. Mom.: -0.4766 X 0.3727 Y -0.2274 Z Strength : 0.0465323325 D( 242) --> V( 1) amplitude = -0.2742 D( 244) --> V( 1) amplitude = 0.4028 D( 248) --> V( 4) amplitude = 0.2845 D( 251) --> V( 1) amplitude = -0.2474 D( 251) --> V( 4) amplitude = -0.3102 D( 253) --> V( 4) amplitude = -0.2546 Excited state 24: excitation energy (eV) = 4.6145 Total energy for state 24: -4112.52513923 au Multiplicity: Singlet Trans. Mom.: -0.6172 X 0.8047 Y -0.0677 Z Strength : 0.1167940222 D( 244) --> V( 2) amplitude = -0.2304 D( 250) --> V( 2) amplitude = 0.2580 D( 252) --> V( 6) amplitude = 0.2509 D( 253) --> V( 5) amplitude = 0.2876 D( 255) --> V( 12) amplitude = -0.2159 Excited state 25: excitation energy (eV) = 4.6314 Total energy for state 25: -4112.52451791 au Multiplicity: Singlet Trans. Mom.: -0.2961 X 0.7808 Y 0.1564 Z Strength : 0.0819076642 D( 246) --> V( 3) amplitude = -0.3029 D( 249) --> V( 3) amplitude = -0.2494 D( 250) --> V( 3) amplitude = 0.3317 D( 252) --> V( 3) amplitude = 0.2642 D( 252) --> V( 5) amplitude = 0.2308 D( 253) --> V( 6) amplitude = 0.2725 D( 255) --> V( 8) amplitude = -0.2225 Excited state 26: excitation energy (eV) = 4.6690 Total energy for state 26: -4112.52313473 au Multiplicity: Singlet Trans. Mom.: 0.2140 X -1.1041 Y 0.0036 Z Strength : 0.1446819954 D( 252) --> V( 1) amplitude = -0.2359 D( 253) --> V( 7) amplitude = -0.2475 D( 255) --> V( 12) amplitude = 0.4592 Excited state 27: excitation energy (eV) = 4.7135 Total energy for state 27: -4112.52149865 au Multiplicity: Singlet Trans. Mom.: 1.6493 X 0.6142 Y 0.0894 Z Strength : 0.3586139955 D( 250) --> V( 2) amplitude = 0.2339 D( 253) --> V( 8) amplitude = 0.2852 D( 254) --> V( 12) amplitude = 0.4814 D( 255) --> V( 12) amplitude = 0.2444 Excited state 28: excitation energy (eV) = 4.7209 Total energy for state 28: -4112.52122978 au Multiplicity: Singlet Trans. Mom.: 0.7750 X -0.4821 Y 0.0585 Z Strength : 0.0967499665 D( 249) --> V( 1) amplitude = 0.4516 D( 251) --> V( 1) amplitude = 0.4355 D( 252) --> V( 1) amplitude = 0.3439 D( 254) --> V( 12) amplitude = -0.2195 Excited state 29: excitation energy (eV) = 4.7692 Total energy for state 29: -4112.51945416 au Multiplicity: Singlet Trans. Mom.: -0.3188 X -0.0321 Y 0.2155 Z Strength : 0.0174182297 D( 243) --> V( 2) amplitude = 0.3667 D( 245) --> V( 2) amplitude = 0.4142 D( 246) --> V( 2) amplitude = -0.2144 D( 250) --> V( 10) amplitude = 0.2485 D( 252) --> V( 10) amplitude = -0.3041 D( 253) --> V( 10) amplitude = -0.2319 Excited state 30: excitation energy (eV) = 4.7961 Total energy for state 30: -4112.51846276 au Multiplicity: Singlet Trans. Mom.: -0.9327 X 0.0869 Y -0.0158 Z Strength : 0.1031370377 D( 247) --> V( 3) amplitude = 0.2550 D( 250) --> V( 3) amplitude = 0.3201 D( 252) --> V( 3) amplitude = 0.3844 D( 253) --> V( 5) amplitude = 0.2597 D( 253) --> V( 6) amplitude = -0.2342 D( 255) --> V( 12) amplitude = 0.3543 Excited state 31: excitation energy (eV) = 4.8251 Total energy for state 31: -4112.51739858 au Multiplicity: Singlet Trans. Mom.: 0.0824 X -0.4281 Y 0.3137 Z Strength : 0.0341020438 D( 241) --> V( 1) amplitude = 0.6719 D( 242) --> V( 1) amplitude = -0.2806 D( 248) --> V( 11) amplitude = -0.2503 D( 251) --> V( 11) amplitude = 0.2339 D( 253) --> V( 4) amplitude = 0.2263 Excited state 32: excitation energy (eV) = 4.8604 Total energy for state 32: -4112.51610006 au Multiplicity: Singlet Trans. Mom.: 0.4364 X -0.1459 Y 0.1960 Z Strength : 0.0297836574 D( 245) --> V( 3) amplitude = 0.3281 D( 246) --> V( 3) amplitude = 0.2815 D( 253) --> V( 5) amplitude = -0.2518 D( 253) --> V( 8) amplitude = -0.2198 D( 254) --> V( 12) amplitude = 0.3918 Excited state 33: excitation energy (eV) = 4.8811 Total energy for state 33: -4112.51534186 au Multiplicity: Singlet Trans. Mom.: -0.3282 X -1.0285 Y -0.2326 Z Strength : 0.1458454002 D( 241) --> V( 1) amplitude = -0.2769 D( 253) --> V( 4) amplitude = 0.3444 D( 253) --> V( 7) amplitude = 0.3609 D( 254) --> V( 12) amplitude = 0.3134 D( 255) --> V( 12) amplitude = 0.2966 Excited state 34: excitation energy (eV) = 4.9305 Total energy for state 34: -4112.51352581 au Multiplicity: Singlet Trans. Mom.: -0.0145 X 0.8042 Y 0.2018 Z Strength : 0.0830786865 D( 243) --> V( 3) amplitude = -0.2239 D( 253) --> V( 6) amplitude = 0.2858 D( 253) --> V( 7) amplitude = 0.2274 D( 253) --> V( 8) amplitude = 0.2167 D( 255) --> V( 12) amplitude = 0.2263 Excited state 35: excitation energy (eV) = 4.9780 Total energy for state 35: -4112.51178068 au Multiplicity: Singlet Trans. Mom.: 0.0826 X -0.3301 Y -0.1091 Z Strength : 0.0155714976 D( 248) --> V( 4) amplitude = 0.2755 D( 252) --> V( 4) amplitude = -0.2895 D( 253) --> V( 4) amplitude = 0.4974 D( 253) --> V( 7) amplitude = -0.4063 Excited state 36: excitation energy (eV) = 5.0140 Total energy for state 36: -4112.51045870 au Multiplicity: Singlet Trans. Mom.: 0.2151 X -0.7341 Y -0.0740 Z Strength : 0.0725485868 D( 247) --> V( 2) amplitude = 0.2415 D( 248) --> V( 2) amplitude = 0.2893 D( 251) --> V( 2) amplitude = 0.3573 D( 253) --> V( 8) amplitude = 0.3345 D( 254) --> V( 12) amplitude = -0.2856 Excited state 37: excitation energy (eV) = 5.0757 Total energy for state 37: -4112.50818977 au Multiplicity: Singlet Trans. Mom.: -0.5102 X 0.2691 Y 0.0555 Z Strength : 0.0417609875 D( 248) --> V( 2) amplitude = 0.2855 D( 250) --> V( 5) amplitude = 0.2426 D( 251) --> V( 2) amplitude = 0.3878 Excited state 38: excitation energy (eV) = 5.0900 Total energy for state 38: -4112.50766420 au Multiplicity: Singlet Trans. Mom.: 1.2641 X 0.7708 Y 0.0059 Z Strength : 0.2733698464 D( 246) --> V( 3) amplitude = 0.2821 D( 252) --> V( 3) amplitude = 0.2405 D( 253) --> V( 5) amplitude = -0.3581 D( 253) --> V( 8) amplitude = 0.3624 Excited state 39: excitation energy (eV) = 5.1404 Total energy for state 39: -4112.50581300 au Multiplicity: Singlet Trans. Mom.: -0.0758 X 0.5036 Y 0.0784 Z Strength : 0.0334318115 D( 253) --> V( 6) amplitude = 0.4461 D( 253) --> V( 12) amplitude = 0.2191 Excited state 40: excitation energy (eV) = 5.1560 Total energy for state 40: -4112.50523866 au Multiplicity: Singlet Trans. Mom.: -0.0626 X 0.4009 Y 0.0007 Z Strength : 0.0207980393 D( 235) --> V( 1) amplitude = -0.3969 D( 236) --> V( 1) amplitude = 0.5796 D( 237) --> V( 1) amplitude = 0.4548 D( 238) --> V( 1) amplitude = -0.2938 Excited state 41: excitation energy (eV) = 5.1814 Total energy for state 41: -4112.50430547 au Multiplicity: Singlet Trans. Mom.: -0.1416 X -0.3118 Y 0.1191 Z Strength : 0.0166876753 D( 254) --> V( 9) amplitude = 0.4575 D( 254) --> V( 13) amplitude = -0.2254 D( 255) --> V( 10) amplitude = -0.2955 Excited state 42: excitation energy (eV) = 5.1888 Total energy for state 42: -4112.50403427 au Multiplicity: Singlet Trans. Mom.: -0.1931 X -0.7655 Y -0.0513 Z Strength : 0.0795591202 D( 251) --> V( 4) amplitude = 0.2798 D( 252) --> V( 1) amplitude = 0.5312 D( 253) --> V( 1) amplitude = 0.3308 Excited state 43: excitation energy (eV) = 5.2086 Total energy for state 43: -4112.50330487 au Multiplicity: Singlet Trans. Mom.: 0.4242 X -0.0174 Y -0.6075 Z Strength : 0.0701075590 D( 235) --> V( 2) amplitude = 0.2513 D( 245) --> V( 2) amplitude = -0.2150 D( 254) --> V( 9) amplitude = 0.3814 D( 255) --> V( 10) amplitude = 0.4731 Excited state 44: excitation energy (eV) = 5.2292 Total energy for state 44: -4112.50254866 au Multiplicity: Singlet Trans. Mom.: 0.0451 X 0.0973 Y 0.0285 Z Strength : 0.0015780894 D( 249) --> V( 4) amplitude = 0.4135 D( 251) --> V( 4) amplitude = 0.4297 D( 252) --> V( 4) amplitude = 0.3702 Excited state 45: excitation energy (eV) = 5.2581 Total energy for state 45: -4112.50148758 au Multiplicity: Singlet Trans. Mom.: -0.0421 X -0.0161 Y 0.0623 Z Strength : 0.0007608178 D( 235) --> V( 2) amplitude = -0.6154 D( 236) --> V( 2) amplitude = -0.3192 D( 239) --> V( 2) amplitude = -0.2489 Excited state 46: excitation energy (eV) = 5.2700 Total energy for state 46: -4112.50104997 au Multiplicity: Singlet Trans. Mom.: -0.1402 X 0.2357 Y 0.1218 Z Strength : 0.0116242241 D( 249) --> V( 1) amplitude = -0.2791 D( 249) --> V( 2) amplitude = -0.2647 D( 250) --> V( 2) amplitude = 0.2219 D( 252) --> V( 2) amplitude = 0.3196 D( 254) --> V( 9) amplitude = -0.2734 Excited state 47: excitation energy (eV) = 5.2950 Total energy for state 47: -4112.50013126 au Multiplicity: Singlet Trans. Mom.: 0.1808 X -0.8637 Y -0.4121 Z Strength : 0.1230465003 D( 254) --> V( 12) amplitude = -0.2281 D( 255) --> V( 9) amplitude = 0.4974 D( 255) --> V( 11) amplitude = 0.2263 Excited state 48: excitation energy (eV) = 5.3064 Total energy for state 48: -4112.49971069 au Multiplicity: Singlet Trans. Mom.: -0.3826 X -0.2089 Y 0.0520 Z Strength : 0.0250530234 D( 236) --> V( 3) amplitude = 0.2165 D( 237) --> V( 3) amplitude = -0.3127 D( 249) --> V( 2) amplitude = -0.3026 D( 249) --> V( 3) amplitude = 0.4394 D( 255) --> V( 9) amplitude = 0.3658 Excited state 49: excitation energy (eV) = 5.3079 Total energy for state 49: -4112.49965607 au Multiplicity: Singlet Trans. Mom.: -0.4116 X -0.0862 Y -0.2525 Z Strength : 0.0312872189 D( 237) --> V( 3) amplitude = -0.2598 D( 249) --> V( 2) amplitude = 0.3509 D( 251) --> V( 2) amplitude = 0.3181 D( 252) --> V( 2) amplitude = 0.2787 D( 253) --> V( 2) amplitude = -0.2272 D( 254) --> V( 10) amplitude = 0.2937 Excited state 50: excitation energy (eV) = 5.3267 Total energy for state 50: -4112.49896657 au Multiplicity: Singlet Trans. Mom.: -0.1934 X 0.2934 Y 0.0198 Z Strength : 0.0161705439 D( 236) --> V( 3) amplitude = -0.4191 D( 237) --> V( 3) amplitude = 0.6135 Excited state 51: excitation energy (eV) = 5.3290 Total energy for state 51: -4112.49888076 au Multiplicity: Singlet Trans. Mom.: -0.8823 X -0.3266 Y 0.2550 Z Strength : 0.1240427885 D( 249) --> V( 3) amplitude = -0.2359 D( 250) --> V( 5) amplitude = -0.2257 D( 253) --> V( 8) amplitude = 0.2493 D( 254) --> V( 10) amplitude = 0.3053 D( 255) --> V( 10) amplitude = -0.2137 D( 255) --> V( 11) amplitude = -0.2304 Excited state 52: excitation energy (eV) = 5.3387 Total energy for state 52: -4112.49852381 au Multiplicity: Singlet Trans. Mom.: -0.6741 X 1.1301 Y -0.2931 Z Strength : 0.2377042256 D( 248) --> V( 4) amplitude = 0.2322 D( 249) --> V( 1) amplitude = 0.3275 D( 255) --> V( 11) amplitude = 0.4354 Excited state 53: excitation energy (eV) = 5.3518 Total energy for state 53: -4112.49804274 au Multiplicity: Singlet Trans. Mom.: -0.4560 X 1.1474 Y 0.0256 Z Strength : 0.1999560532 D( 247) --> V( 1) amplitude = 0.2274 D( 248) --> V( 1) amplitude = 0.2290 D( 249) --> V( 1) amplitude = -0.3572 D( 254) --> V( 10) amplitude = 0.3794 Excited state 54: excitation energy (eV) = 5.3830 Total energy for state 54: -4112.49689721 au Multiplicity: Singlet Trans. Mom.: -1.0403 X 1.4113 Y 0.1936 Z Strength : 0.4103585085 D( 249) --> V( 3) amplitude = -0.2241 D( 250) --> V( 6) amplitude = -0.3086 D( 252) --> V( 5) amplitude = 0.3577 D( 255) --> V( 9) amplitude = 0.3076 D( 255) --> V( 10) amplitude = 0.2479 Excited state 55: excitation energy (eV) = 5.4047 Total energy for state 55: -4112.49609929 au Multiplicity: Singlet Trans. Mom.: -0.8238 X 0.9855 Y 0.2178 Z Strength : 0.2247517267 D( 249) --> V( 2) amplitude = 0.3694 D( 249) --> V( 3) amplitude = 0.2267 D( 250) --> V( 5) amplitude = -0.3454 D( 252) --> V( 6) amplitude = 0.2702 Excited state 56: excitation energy (eV) = 5.4249 Total energy for state 56: -4112.49535730 au Multiplicity: Singlet Trans. Mom.: -0.0813 X -0.3895 Y 0.5412 Z Strength : 0.0599735352 D( 254) --> V( 10) amplitude = 0.3214 D( 254) --> V( 11) amplitude = 0.3418 Excited state 57: excitation energy (eV) = 5.4447 Total energy for state 57: -4112.49462871 au Multiplicity: Singlet Trans. Mom.: -1.2716 X -0.6912 Y 0.2230 Z Strength : 0.2860595905 D( 250) --> V( 5) amplitude = -0.2382 D( 251) --> V( 5) amplitude = -0.2273 D( 254) --> V( 10) amplitude = -0.2446 D( 255) --> V( 11) amplitude = 0.3612 Excited state 58: excitation energy (eV) = 5.4653 Total energy for state 58: -4112.49387127 au Multiplicity: Singlet Trans. Mom.: -0.5112 X 1.5930 Y 0.1829 Z Strength : 0.3792622162 D( 244) --> V( 1) amplitude = -0.2794 D( 248) --> V( 4) amplitude = 0.3261 D( 251) --> V( 3) amplitude = -0.2815 D( 255) --> V( 11) amplitude = -0.3260 Excited state 59: excitation energy (eV) = 5.4817 Total energy for state 59: -4112.49327003 au Multiplicity: Singlet Trans. Mom.: -0.7949 X 0.2387 Y -0.1769 Z Strength : 0.0967078210 D( 251) --> V( 3) amplitude = 0.5426 D( 254) --> V( 11) amplitude = -0.3315 Excited state 60: excitation energy (eV) = 5.5088 Total energy for state 60: -4112.49227260 au Multiplicity: Singlet Trans. Mom.: -0.3513 X 0.1622 Y 0.4783 Z Strength : 0.0510833503 D( 247) --> V( 6) amplitude = 0.2414 D( 248) --> V( 5) amplitude = 0.3695 D( 248) --> V( 6) amplitude = 0.2169 D( 249) --> V( 5) amplitude = -0.3152 D( 251) --> V( 5) amplitude = 0.3190 Excited state 61: excitation energy (eV) = 5.5234 Total energy for state 61: -4112.49173728 au Multiplicity: Singlet Trans. Mom.: -0.8206 X -0.1993 Y -0.1479 Z Strength : 0.0994593425 D( 247) --> V( 5) amplitude = 0.2358 D( 254) --> V( 11) amplitude = 0.5410 D( 254) --> V( 14) amplitude = 0.2122 D( 255) --> V( 11) amplitude = 0.2169 Excited state 62: excitation energy (eV) = 5.5490 Total energy for state 62: -4112.49079637 au Multiplicity: Singlet Trans. Mom.: -0.7880 X -1.1454 Y -0.2060 Z Strength : 0.2685463517 D( 246) --> V( 3) amplitude = -0.2458 D( 247) --> V( 5) amplitude = 0.2551 D( 247) --> V( 6) amplitude = -0.2411 D( 249) --> V( 3) amplitude = 0.2220 D( 250) --> V( 3) amplitude = 0.4135 D( 252) --> V( 3) amplitude = -0.2783 D( 254) --> V( 11) amplitude = -0.2971 Excited state 63: excitation energy (eV) = 5.5671 Total energy for state 63: -4112.49012906 au Multiplicity: Singlet Trans. Mom.: 0.1885 X 0.7663 Y 0.0113 Z Strength : 0.0849559795 D( 251) --> V( 3) amplitude = 0.2544 D( 252) --> V( 7) amplitude = -0.3805 Excited state 64: excitation energy (eV) = 5.5950 Total energy for state 64: -4112.48910580 au Multiplicity: Singlet Trans. Mom.: 0.6285 X -0.0259 Y 0.4876 Z Strength : 0.0868216219 D( 252) --> V( 7) amplitude = -0.2304 D( 255) --> V( 13) amplitude = 0.2295 D( 255) --> V( 14) amplitude = 0.2927 D( 255) --> V( 16) amplitude = -0.2828 Excited state 65: excitation energy (eV) = 5.6141 Total energy for state 65: -4112.48840368 au Multiplicity: Singlet Trans. Mom.: 0.3088 X 0.7959 Y 0.7908 Z Strength : 0.1862502230 D( 245) --> V( 3) amplitude = 0.2129 D( 250) --> V( 3) amplitude = 0.2454 D( 252) --> V( 3) amplitude = -0.2412 D( 252) --> V( 8) amplitude = 0.2200 Excited state 66: excitation energy (eV) = 5.6330 Total energy for state 66: -4112.48770897 au Multiplicity: Singlet Trans. Mom.: 0.3668 X 0.6746 Y -0.5791 Z Strength : 0.1276657332 D( 234) --> V( 2) amplitude = -0.2547 D( 235) --> V( 2) amplitude = -0.2262 D( 253) --> V( 12) amplitude = 0.2276 D( 254) --> V( 13) amplitude = 0.2391 Excited state 67: excitation energy (eV) = 5.6410 Total energy for state 67: -4112.48741531 au Multiplicity: Singlet Trans. Mom.: 0.3146 X -0.1682 Y 0.0128 Z Strength : 0.0176097157 D( 252) --> V( 7) amplitude = -0.2696 D( 254) --> V( 13) amplitude = -0.3087 D( 254) --> V( 15) amplitude = 0.2691 D( 255) --> V( 14) amplitude = 0.3221 Excited state 68: excitation energy (eV) = 5.6631 Total energy for state 68: -4112.48660453 au Multiplicity: Singlet Trans. Mom.: -0.1857 X 0.0540 Y -0.3541 Z Strength : 0.0225878871 D( 233) --> V( 1) amplitude = 0.2517 D( 241) --> V( 1) amplitude = -0.2639 D( 241) --> V( 4) amplitude = 0.3677 D( 254) --> V( 14) amplitude = 0.2237 Excited state 69: excitation energy (eV) = 5.6697 Total energy for state 69: -4112.48636001 au Multiplicity: Singlet Trans. Mom.: 0.2111 X 0.0906 Y 0.5209 Z Strength : 0.0450252055 D( 233) --> V( 1) amplitude = -0.2235 D( 241) --> V( 4) amplitude = -0.3101 D( 251) --> V( 8) amplitude = 0.2407 Excited state 70: excitation energy (eV) = 5.6948 Total energy for state 70: -4112.48543950 au Multiplicity: Singlet Trans. Mom.: -0.3251 X 1.0050 Y 0.4529 Z Strength : 0.1842723979 D( 252) --> V( 8) amplitude = -0.2877 D( 255) --> V( 13) amplitude = 0.2833 Excited state 71: excitation energy (eV) = 5.7162 Total energy for state 71: -4112.48465266 au Multiplicity: Singlet Trans. Mom.: 0.1331 X -1.0890 Y 0.0371 Z Strength : 0.1687490844 D( 247) --> V( 1) amplitude = 0.3478 D( 253) --> V( 12) amplitude = 0.3010 D( 255) --> V( 13) amplitude = -0.2674 Excited state 72: excitation energy (eV) = 5.7398 Total energy for state 72: -4112.48378561 au Multiplicity: Singlet Trans. Mom.: 0.2603 X 0.1366 Y -0.0502 Z Strength : 0.0125052173 D( 247) --> V( 1) amplitude = 0.3413 D( 251) --> V( 8) amplitude = -0.2216 D( 255) --> V( 13) amplitude = 0.2196 D( 255) --> V( 15) amplitude = 0.3256 Excited state 73: excitation energy (eV) = 5.7697 Total energy for state 73: -4112.48268645 au Multiplicity: Singlet Trans. Mom.: -0.4721 X 0.0472 Y -0.2412 Z Strength : 0.0400434368 D( 247) --> V( 1) amplitude = 0.3954 D( 254) --> V( 15) amplitude = 0.3340 Excited state 74: excitation energy (eV) = 5.7840 Total energy for state 74: -4112.48215952 au Multiplicity: Singlet Trans. Mom.: -1.0762 X 0.1956 Y -0.0205 Z Strength : 0.1695978758 D( 249) --> V( 5) amplitude = 0.3133 D( 254) --> V( 13) amplitude = 0.2564 D( 254) --> V( 14) amplitude = -0.3618 Excited state 75: excitation energy (eV) = 5.7945 Total energy for state 75: -4112.48177386 au Multiplicity: Singlet Trans. Mom.: 0.0997 X -0.0188 Y 0.1021 Z Strength : 0.0029418391 D( 240) --> V( 2) amplitude = -0.2337 D( 248) --> V( 2) amplitude = -0.2234 D( 249) --> V( 5) amplitude = 0.2606 D( 249) --> V( 8) amplitude = 0.2844 D( 250) --> V( 1) amplitude = 0.3208 D( 251) --> V( 8) amplitude = -0.2401 D( 255) --> V( 15) amplitude = -0.2389 Excited state 76: excitation energy (eV) = 5.8150 Total energy for state 76: -4112.48102221 au Multiplicity: Singlet Trans. Mom.: 0.1084 X -0.0920 Y 0.0237 Z Strength : 0.0029589737 D( 249) --> V( 4) amplitude = -0.2991 D( 249) --> V( 7) amplitude = -0.3147 D( 250) --> V( 1) amplitude = 0.3500 D( 254) --> V( 13) amplitude = 0.2569 Excited state 77: excitation energy (eV) = 5.8248 Total energy for state 77: -4112.48065939 au Multiplicity: Singlet Trans. Mom.: 0.1690 X 0.1066 Y -0.3374 Z Strength : 0.0219433155 D( 240) --> V( 2) amplitude = 0.2643 D( 250) --> V( 1) amplitude = 0.5103 D( 252) --> V( 10) amplitude = -0.2508 D( 253) --> V( 10) amplitude = -0.3070 Excited state 78: excitation energy (eV) = 5.8428 Total energy for state 78: -4112.47999780 au Multiplicity: Singlet Trans. Mom.: -0.5344 X -0.7242 Y 0.3590 Z Strength : 0.1343950166 D( 249) --> V( 4) amplitude = 0.3356 D( 249) --> V( 7) amplitude = 0.3382 D( 250) --> V( 1) amplitude = 0.3099 Excited state 79: excitation energy (eV) = 5.8552 Total energy for state 79: -4112.47954214 au Multiplicity: Singlet Trans. Mom.: 0.0476 X -0.0564 Y -0.0863 Z Strength : 0.0018500722 D( 248) --> V( 2) amplitude = 0.2678 D( 251) --> V( 4) amplitude = -0.2157 D( 252) --> V( 4) amplitude = 0.3218 D( 252) --> V( 7) amplitude = -0.2915 D( 253) --> V( 4) amplitude = 0.2487 Excited state 80: excitation energy (eV) = 5.8874 Total energy for state 80: -4112.47835884 au Multiplicity: Singlet Trans. Mom.: 0.0849 X 0.3490 Y 0.1389 Z Strength : 0.0213907975 D( 252) --> V( 4) amplitude = 0.2490 D( 252) --> V( 6) amplitude = 0.2846 D( 252) --> V( 7) amplitude = -0.2935 D( 255) --> V( 15) amplitude = 0.2263 --------------------------------------------------- SETman timing summary (seconds) CPU time 59325.37s System time 0.09s Wall time 7896.97s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -89.1336 -89.1328 -89.1318 -19.2099 -19.2061 -19.2022 -19.2019 -19.2014 -19.2008 -14.4500 -14.4496 -14.4491 -10.3039 -10.3030 -10.3007 -10.2986 -10.2955 -10.2932 -10.2927 -10.2901 -10.2894 -10.2869 -10.2850 -10.2846 -10.2843 -10.2841 -10.2830 -10.2824 -10.2820 -10.2820 -10.2811 -10.2801 -10.2797 -10.2795 -10.2745 -10.2724 -10.2706 -10.2700 -10.2670 -10.2661 -10.2652 -10.2649 -10.2625 -10.2621 -10.2613 -10.2605 -10.2601 -10.2597 -10.2578 -10.2571 -10.2568 -10.2568 -10.2559 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0.9955 0.9961 0.9997 1.0021 1.0065 1.0071 1.0089 1.0116 1.0168 1.0241 1.0287 1.0309 1.0320 1.0348 1.0359 1.0401 1.0409 1.0423 1.0434 1.0463 1.0502 1.0540 1.0570 1.0591 1.0610 1.0646 1.0685 1.0717 1.0746 1.0770 1.0798 1.0822 1.0850 1.0852 1.0871 1.0887 1.0943 1.0989 1.1021 1.1076 1.1145 1.1190 1.1292 1.1329 1.1382 1.1447 1.1476 1.1490 1.1526 1.1595 1.1616 1.1633 1.1690 1.1732 1.1762 1.1782 1.1835 1.1874 1.1921 1.1954 1.1965 1.2016 1.2053 1.2062 1.2093 1.2130 1.2174 1.2211 1.2239 1.2302 1.2312 1.2373 1.2374 1.2413 1.2443 1.2505 1.2543 1.2597 1.2652 1.2664 1.2717 1.2751 1.2791 1.2804 1.2867 1.2913 1.2932 1.2967 1.2982 1.3019 1.3041 1.3048 1.3091 1.3095 1.3107 1.3153 1.3206 1.3254 1.3328 1.3339 1.3346 1.3391 1.3475 1.3568 1.3578 1.3606 1.3669 1.3726 1.3760 1.3780 1.3813 1.3852 1.3912 1.3948 1.3984 1.4016 1.4044 1.4048 1.4109 1.4143 1.4189 1.4236 1.4309 1.4324 1.4362 1.4417 1.4433 1.4448 1.4482 1.4522 1.4586 1.4643 1.4693 1.4757 1.4769 1.4851 1.4872 1.4947 1.4968 1.4988 1.5031 1.5036 1.5087 1.5114 1.5153 1.5190 1.5201 1.5226 1.5249 1.5289 1.5321 1.5341 1.5394 1.5422 1.5452 1.5457 1.5503 1.5507 1.5614 1.5649 1.5702 1.5719 1.5785 1.5812 1.5881 1.5924 1.6034 1.6043 1.6116 1.6179 1.6192 1.6273 1.6309 1.6379 1.6438 1.6486 1.6538 1.6605 1.6618 1.6664 1.6769 1.6864 1.7038 1.7126 1.7157 1.7184 1.7248 1.7277 1.7344 1.7350 1.7457 1.7483 1.7524 1.7613 1.7674 1.7741 1.7755 1.7800 1.7831 1.7867 1.7886 1.7906 1.7936 1.7948 1.7978 1.8038 1.8090 1.8157 1.8221 1.8236 1.8269 1.8292 1.8311 1.8351 1.8407 1.8430 1.8441 1.8480 1.8487 1.8519 1.8543 1.8573 1.8584 1.8615 1.8658 1.8676 1.8685 1.8730 1.8743 1.8757 1.8781 1.8814 1.8815 1.8845 1.8875 1.8917 1.8977 1.8993 1.9054 1.9116 1.9130 1.9149 1.9209 1.9231 1.9294 1.9327 1.9417 1.9431 1.9463 1.9478 1.9516 1.9560 1.9579 1.9591 1.9612 1.9636 1.9655 1.9686 1.9721 1.9750 1.9784 1.9869 1.9886 1.9929 2.0005 2.0015 2.0055 2.0085 2.0086 2.0140 2.0202 2.0246 2.0296 2.0339 2.0395 2.0483 2.0566 2.0570 2.0623 2.0655 2.0708 2.0731 2.0760 2.0780 2.0804 2.0870 2.0952 2.0959 2.0991 2.1024 2.1083 2.1112 2.1163 2.1184 2.1205 2.1242 2.1270 2.1307 2.1360 2.1384 2.1401 2.1430 2.1484 2.1533 2.1571 2.1608 2.1652 2.1664 2.1717 2.1761 2.1768 2.1797 2.1800 2.1828 2.1846 2.1884 2.1929 2.1941 2.2015 2.2050 2.2058 2.2088 2.2145 2.2163 2.2219 2.2246 2.2311 2.2346 2.2377 2.2385 2.2424 2.2451 2.2568 2.2610 2.2636 2.2671 2.2700 2.2742 2.2753 2.2776 2.2808 2.2864 2.2922 2.2946 2.2982 2.3007 2.3054 2.3067 2.3097 2.3109 2.3155 2.3184 2.3211 2.3275 2.3299 2.3336 2.3417 2.3457 2.3498 2.3531 2.3547 2.3593 2.3698 2.3769 2.3819 2.3838 2.3874 2.3940 2.3986 2.4050 2.4080 2.4175 2.4315 2.4472 2.4548 2.4647 2.4756 2.4777 2.4808 2.4885 2.5013 2.5081 2.5103 2.5180 2.5239 2.5336 2.5421 2.5491 2.5556 2.5612 2.5674 2.5741 2.5848 2.5927 2.6033 2.6073 2.6080 2.6135 2.6193 2.6215 2.6264 2.6274 2.6299 2.6391 2.6455 2.6475 2.6611 2.6617 2.6684 2.6745 2.6763 2.6795 2.6850 2.6853 2.6880 2.6947 2.7026 2.7031 2.7063 2.7074 2.7191 2.7238 2.7261 2.7280 2.7302 2.7357 2.7415 2.7439 2.7460 2.7557 2.7573 2.7631 2.7645 2.7711 2.7720 2.7759 2.7777 2.7865 2.7929 2.7951 2.8007 2.8027 2.8122 2.8159 2.8202 2.8310 2.8327 2.8389 2.8419 2.8431 2.8510 2.8564 2.8579 2.8631 2.8651 2.8685 2.8729 2.8796 2.8875 2.8961 2.9130 2.9286 2.9321 2.9361 2.9525 2.9550 2.9841 2.9898 2.9977 3.0153 3.0184 3.0308 3.0490 3.0590 3.0826 3.1019 3.1064 3.1261 3.1664 3.1801 3.1983 3.2393 3.2739 3.2764 3.2922 3.2976 3.3142 3.3433 3.3501 3.3715 3.4255 3.4345 3.4417 3.4597 3.4799 3.4876 3.5896 3.9508 3.9550 3.9552 3.9788 3.9810 3.9932 4.0459 4.0507 4.0532 4.1241 4.1289 4.1302 4.1353 4.1387 4.1435 4.1520 4.1533 4.1540 4.1595 4.1646 4.1701 4.1809 4.1899 4.1914 4.1993 4.2166 4.2184 4.2205 4.2230 4.2309 4.2511 4.2548 4.2608 4.2681 4.2937 4.2987 4.3112 4.3199 4.3278 4.3609 4.3691 4.3709 4.3751 4.3866 4.3931 4.3970 4.4154 4.4265 4.4457 4.4745 4.4793 4.4838 4.4922 4.4989 4.5094 4.5192 4.5275 4.5431 4.5733 4.5791 4.6349 4.6464 4.7153 4.7263 4.7360 4.7740 4.8215 4.8274 4.8380 4.8519 4.8724 5.0148 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 H 0.212469 2 H 0.189746 3 H 0.195846 4 H 0.186204 5 H 0.213314 6 H 0.188997 7 H 0.192456 8 H 0.211983 9 H 0.181181 10 H 0.208278 11 H 0.190959 12 H 0.191320 13 H 0.243341 14 H 0.233229 15 H 0.256159 16 H 0.234768 17 H 0.247592 18 H 0.225294 19 C 0.280249 20 C 0.001011 21 C -0.035991 22 C 0.294778 23 C 0.184564 24 C -0.001889 25 N -0.762367 26 C 0.272672 27 C 0.034437 28 C 0.014496 29 N -0.755693 30 C 0.298376 31 C 0.007266 32 N -0.770848 33 C 0.333973 34 C -0.221350 35 C -0.193305 36 C -0.197577 37 C -0.207680 38 C -0.204487 39 C -0.217050 40 C -0.207881 41 C -0.206380 42 C -0.200273 43 C -0.228732 44 C -0.207209 45 C -0.213972 46 C 0.283634 47 C 0.219094 48 C 0.239021 49 C -0.212239 50 C -0.278773 51 C 0.101446 52 C -0.193592 53 C -0.178464 54 C -0.199286 55 C -0.307152 56 C 0.112472 57 C -0.187933 58 C -0.207797 59 C -0.230643 60 C -0.301324 61 C 0.128916 62 C -0.173744 63 C -0.213302 64 H 0.229213 65 C 0.060229 66 C -0.263891 67 C -0.187912 68 C -0.179850 69 C -0.178064 70 C -0.181918 71 S 1.194851 72 O -0.546326 73 H 0.219697 74 H 0.221906 75 H 0.214056 76 H 0.236190 77 O -0.550515 78 H 0.228546 79 C 0.094353 80 C -0.272633 81 C -0.215815 82 C -0.166791 83 C -0.175555 84 C -0.195125 85 H 0.219309 86 H 0.221533 87 H 0.215901 88 H 0.237972 89 S 1.204074 90 O -0.568983 91 O -0.526712 92 H 0.231594 93 C 0.082147 94 C -0.271155 95 C -0.183856 96 C -0.178509 97 C -0.168660 98 C -0.200808 99 S 1.198923 100 H 0.215527 101 H 0.218379 102 H 0.217443 103 H 0.233480 104 O -0.531983 105 O -0.542869 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) -0.0000 Dipole Moment (Debye) X 1.0094 Y 0.2479 Z -20.9162 Tot 20.9420 Quadrupole Moments (Debye-Ang) XX -406.6715 XY 0.0260 YY -376.4838 XZ -6.8129 YZ 7.5303 ZZ -420.1784 Octopole Moments (Debye-Ang^2) XXX 449.0300 XXY -550.4805 XYY -537.5184 YYY 602.0008 XXZ -527.6267 XYZ 58.7009 YYZ -714.2689 XZZ 21.0109 YZZ -50.3835 ZZZ -152.0071 Hexadecapole Moments (Debye-Ang^3) XXXX -44086.7965 XXXY 691.2451 XXYY -14527.1827 XYYY -269.8755 YYYY -50210.2135 XXXZ -855.6647 XXYZ 2390.2362 XYYZ -508.5098 YYYZ -2497.0859 XXZZ -8367.4606 XYZZ 106.9738 YYZZ -10334.2025 XZZZ -492.7950 YZZZ -593.6135 ZZZZ -4018.8108 ----------------------------------------------------------------- Total job time: 8309.41s(wall), 64332.01s(cpu) Tue Jun 21 14:07:32 2022 ************************************************************* * * * Thank you very much for using Q-Chem. 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