Running Job 1 of 1 relaunch.inp qchem relaunch.inp_833958.0 /scratch/qchem/qchem833958/ 0 /mnt/software/qchem/exe/qcprog.exe_s relaunch.inp_833958.0 /scratch/qchem/qchem833958/ 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 Thu Sep 1 13:35:40 2022 Host: 0 Scratch files written to /scratch/qchem/qchem833958// Dec1321 |scratch|qcdevops|jenkins|workspace|build_RNUM 6546 Processing $rem in /mnt/software/qchem/config/preferences: Processing $rem in /home/julien/.qchemrc: Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $molecule 0 1 C 2.2072319820 -2.0893055806 0.7334864582 C 1.3975573154 -3.1075092747 1.2801365051 C 1.3380592345 -1.1660795690 0.0356143063 C 0.0137491747 -1.6877214927 0.1542078905 N 0.0709610374 -2.8653455522 0.9072386707 C -1.0414187441 -3.3791799886 1.6172370614 C -1.9315852717 -2.4877100792 2.2283075169 C -3.0260428437 -2.9880119484 2.9176899372 C -3.2013869256 -4.3736252311 3.0076069256 C -2.3253984180 -5.2694360779 2.4223235913 C -1.2411981574 -4.7615525808 1.7070392364 H -0.5567379965 -5.4360488817 1.1988089207 H -1.7531495176 -1.4183853901 2.1548143909 H -2.4859060683 -6.3419460581 2.4988665559 C -4.0787946755 -2.2245659481 3.6154579320 C -5.0300784305 -3.0464045630 4.2259601544 S -4.6594311092 -4.7753071025 3.9571043105 C -6.1119860111 -2.5454734757 4.9296674721 C -6.2413330721 -1.1592871773 5.0239704948 C -4.2213404769 -0.8418847041 3.7125268255 C -5.3041706911 -0.3200610255 4.4191443936 H -3.5061356486 -0.1704570093 3.2418982588 H -6.8348830234 -3.2125878374 5.3929435309 H -5.4157907481 0.7592154392 4.4969205368 H -7.0781636292 -0.7325519645 5.5718269239 O -4.2880523780 -5.4267684604 5.2133439212 O -5.6788350320 -5.3900844636 3.1063493378 C 1.9124385466 -4.0898277381 2.1212275645 C 3.5730271637 -2.0645450315 1.0485452256 C 3.2762110015 -4.0576667603 2.3976078878 C 4.0980993541 -3.0549450060 1.8698780727 H 1.2755953427 -4.8491160574 2.5652493484 H 3.7038459406 -4.8217041607 3.0427221652 H 4.2108982636 -1.2711139917 0.6706976706 H 5.1601738152 -3.0503230893 2.1049340334 C -2.1093137062 -2.2228565918 -1.1558861071 C -3.1702104303 -1.4473537381 -1.6659240628 C -1.1657819189 -1.3206141551 -0.5347877389 C -1.7208782718 -0.0086287465 -0.6509696748 N -2.9340859134 -0.1074267061 -1.3355684027 C -3.5859206610 0.9761664082 -1.9680101284 C -4.9817421812 1.0633054398 -1.9127831641 C -5.6248302636 2.1163485272 -2.5551766587 C -4.8577645650 3.0712807729 -3.2250332816 C -3.4744987755 3.0063424301 -3.2810624180 C -2.8366129004 1.9439216780 -2.6502200421 H -1.7546569422 1.8530538940 -2.6860632695 H -5.5439737579 0.3192083164 -1.3536382826 H -2.9003777845 3.7581448711 -3.8168244561 C -7.0744190991 2.3925842386 -2.6155133576 C -7.3753134339 3.5531175406 -3.3336992055 S -5.8902429526 4.3317471180 -3.9548355347 C -8.6696376314 4.0067973663 -3.5186521604 C -9.7066839532 3.2619444410 -2.9556767664 C -8.1189815299 1.6573118008 -2.0600609984 C -9.4299699648 2.0995416623 -2.2348565971 H -7.9207540159 0.7481876704 -1.4963523968 H -8.8683339317 4.9137860197 -4.0842889731 H -10.2483144259 1.5280377723 -1.8027763748 O -5.8426152591 4.2552912642 -5.4147749686 O -5.6715397891 5.6198603161 -3.2970036034 C -4.1852152855 -2.0041790614 -2.4390796808 C -2.0782118902 -3.5982875522 -1.4217516791 C -4.1428812787 -3.3759417051 -2.6710548388 C -3.1020260108 -4.1657352187 -2.1682543316 H -4.9762239904 -1.3953490804 -2.8668677685 H -4.9293288618 -3.8366442876 -3.2644014449 H -1.2517884668 -4.2077270233 -1.0673010044 H -3.0901356680 -5.2334163153 -2.3739401687 C -2.2072320746 2.0893054106 0.7334864769 C -1.3975574400 3.1075090670 1.2801366271 C -1.3380592934 1.1660794315 0.0356143207 C -0.0137492399 1.6877213575 0.1542079808 N -0.0709611446 2.8653453584 0.9072388346 C 1.0414186283 3.3791799215 1.6172371442 C 1.9315852699 2.4877100832 2.2283075441 C 3.0260428666 2.9880120472 2.9176898527 C 3.2013868610 4.3736253458 3.0076068027 C 2.3253982065 5.2694361192 2.4223235749 C 1.2411979126 4.7615525329 1.7070393311 H 0.5567376191 5.4360487744 1.1988091146 H 1.7531495815 1.4183853814 2.1548144624 H 2.4859057577 6.3419461137 2.4988665370 C 4.0787948108 2.2245661282 3.6154577642 C 5.0300785712 3.0464048176 4.2259598808 S 4.6594310674 4.7753073303 3.9571041164 C 6.1119862224 2.5454738213 4.9296671545 C 6.2413333987 1.1592875359 5.0239701799 C 4.2213407211 0.8418848958 3.7125266757 C 5.3041710500 0.3200613098 4.4191441314 H 3.5061358941 0.1704571431 3.2418981889 H 6.8348832539 3.2125882479 5.3929430901 H 5.4157912132 -0.7592151460 4.4969202438 H 7.0781640641 0.7325523972 5.5718265007 O 4.2880523513 5.4267685950 5.2133437800 O 5.6788348904 5.3900848206 3.1063491172 C -1.9124386951 4.0898274702 2.1212277425 C -3.5730272762 2.0645448633 1.0485451717 C -3.2762111686 4.0576664972 2.3976079867 C -4.0980995038 3.0549447943 1.8698780482 H -1.2755955023 4.8491157441 2.5652496196 H -3.7038461347 4.8217038637 3.0427222863 H -4.2108983647 1.2711138511 0.6706975399 H -5.1601739831 3.0503228818 2.1049339298 C 2.1093136920 2.2228565227 -1.1558858990 C 3.1702104292 1.4473536943 -1.6659238784 C 1.1657818801 1.3206140526 -0.5347876190 C 1.7208782386 0.0086286512 -0.6509696144 N 2.9340858981 0.1074266428 -1.3355683113 C 3.5859206603 -0.9761664405 -1.9680100700 C 4.9817421817 -1.0633054753 -1.9127831015 C 5.6248302652 -2.1163485518 -2.5551766178 C 4.8577645756 -3.0712807573 -3.2250333108 C 3.4744987888 -3.0063423921 -3.2810624731 C 2.8366129087 -1.9439216841 -2.6502200330 H 1.7546569505 -1.8530539001 -2.6860632676 H 5.5439737513 -0.3192083806 -1.3536381751 H 2.9003777993 -3.7581447902 -3.8168245730 C 7.0744190955 -2.3925842913 -2.6155132653 C 7.3753134389 -3.5531175697 -3.3336991507 S 5.8902429837 -4.3317469719 -3.9548357641 C 8.6696376312 -4.0067974411 -3.5186520187 C 9.7066839467 -3.2619445844 -2.9556765152 C 8.1189815198 -1.6573119175 -2.0600608149 C 9.4299699509 -2.0995418161 -2.2348563335 H 7.9207540053 -0.7481877760 -1.4963522263 H 8.8683339376 -4.9137860688 -4.0842888704 H 10.2483143986 -1.5280379801 -1.8027760142 O 5.8426154027 -4.2552907121 -5.4147751823 O 5.6715397493 -5.6198603471 -3.2970042067 C 4.1852153257 2.0041790534 -2.4390794187 C 2.0782119076 3.5982875016 -1.4217513802 C 4.1428813238 3.3759417089 -2.6710545113 C 3.1020260504 4.1657351996 -2.1682539798 H 4.9762240364 1.3953490891 -2.8668675179 H 4.9293289289 3.8366443233 -3.2644010615 H 1.2517884506 4.2077269479 -1.0673007547 H 3.0901357257 5.2334163097 -2.3739397477 H -10.7357888940 3.5899599235 -3.0810720426 H 10.7357888816 -3.5899601134 -3.0810717168 $end $rem jobtype opt exchange LRC-wPBEh LRC_DFT True omega 133 basis 6-31g(d) cis_state_deriv 1 cis_n_roots 2 cis_triplets false cis_singlets true max_scf_cycles 600 max_cis_cycles 50 scf_algorithm diis mem_static 1000 mem_total 5000 symmetry false sym_ignore true unrestricted false SET_ITER 300 $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 2.2072319820 -2.0893055806 0.7334864582 2 C 1.3975573154 -3.1075092747 1.2801365051 3 C 1.3380592345 -1.1660795690 0.0356143063 4 C 0.0137491747 -1.6877214927 0.1542078905 5 N 0.0709610374 -2.8653455522 0.9072386707 6 C -1.0414187441 -3.3791799886 1.6172370614 7 C -1.9315852717 -2.4877100792 2.2283075169 8 C -3.0260428437 -2.9880119484 2.9176899372 9 C -3.2013869256 -4.3736252311 3.0076069256 10 C -2.3253984180 -5.2694360779 2.4223235913 11 C -1.2411981574 -4.7615525808 1.7070392364 12 H -0.5567379965 -5.4360488817 1.1988089207 13 H -1.7531495176 -1.4183853901 2.1548143909 14 H -2.4859060683 -6.3419460581 2.4988665559 15 C -4.0787946755 -2.2245659481 3.6154579320 16 C -5.0300784305 -3.0464045630 4.2259601544 17 S -4.6594311092 -4.7753071025 3.9571043105 18 C -6.1119860111 -2.5454734757 4.9296674721 19 C -6.2413330721 -1.1592871773 5.0239704948 20 C -4.2213404769 -0.8418847041 3.7125268255 21 C -5.3041706911 -0.3200610255 4.4191443936 22 H -3.5061356486 -0.1704570093 3.2418982588 23 H -6.8348830234 -3.2125878374 5.3929435309 24 H -5.4157907481 0.7592154392 4.4969205368 25 H -7.0781636292 -0.7325519645 5.5718269239 26 O -4.2880523780 -5.4267684604 5.2133439212 27 O -5.6788350320 -5.3900844636 3.1063493378 28 C 1.9124385466 -4.0898277381 2.1212275645 29 C 3.5730271637 -2.0645450315 1.0485452256 30 C 3.2762110015 -4.0576667603 2.3976078878 31 C 4.0980993541 -3.0549450060 1.8698780727 32 H 1.2755953427 -4.8491160574 2.5652493484 33 H 3.7038459406 -4.8217041607 3.0427221652 34 H 4.2108982636 -1.2711139917 0.6706976706 35 H 5.1601738152 -3.0503230893 2.1049340334 36 C -2.1093137062 -2.2228565918 -1.1558861071 37 C -3.1702104303 -1.4473537381 -1.6659240628 38 C -1.1657819189 -1.3206141551 -0.5347877389 39 C -1.7208782718 -0.0086287465 -0.6509696748 40 N -2.9340859134 -0.1074267061 -1.3355684027 41 C -3.5859206610 0.9761664082 -1.9680101284 42 C -4.9817421812 1.0633054398 -1.9127831641 43 C -5.6248302636 2.1163485272 -2.5551766587 44 C -4.8577645650 3.0712807729 -3.2250332816 45 C -3.4744987755 3.0063424301 -3.2810624180 46 C -2.8366129004 1.9439216780 -2.6502200421 47 H -1.7546569422 1.8530538940 -2.6860632695 48 H -5.5439737579 0.3192083164 -1.3536382826 49 H -2.9003777845 3.7581448711 -3.8168244561 50 C -7.0744190991 2.3925842386 -2.6155133576 51 C -7.3753134339 3.5531175406 -3.3336992055 52 S -5.8902429526 4.3317471180 -3.9548355347 53 C -8.6696376314 4.0067973663 -3.5186521604 54 C -9.7066839532 3.2619444410 -2.9556767664 55 C -8.1189815299 1.6573118008 -2.0600609984 56 C -9.4299699648 2.0995416623 -2.2348565971 57 H -7.9207540159 0.7481876704 -1.4963523968 58 H -8.8683339317 4.9137860197 -4.0842889731 59 H -10.2483144259 1.5280377723 -1.8027763748 60 O -5.8426152591 4.2552912642 -5.4147749686 61 O -5.6715397891 5.6198603161 -3.2970036034 62 C -4.1852152855 -2.0041790614 -2.4390796808 63 C -2.0782118902 -3.5982875522 -1.4217516791 64 C -4.1428812787 -3.3759417051 -2.6710548388 65 C -3.1020260108 -4.1657352187 -2.1682543316 66 H -4.9762239904 -1.3953490804 -2.8668677685 67 H -4.9293288618 -3.8366442876 -3.2644014449 68 H -1.2517884668 -4.2077270233 -1.0673010044 69 H -3.0901356680 -5.2334163153 -2.3739401687 70 C -2.2072320746 2.0893054106 0.7334864769 71 C -1.3975574400 3.1075090670 1.2801366271 72 C -1.3380592934 1.1660794315 0.0356143207 73 C -0.0137492399 1.6877213575 0.1542079808 74 N -0.0709611446 2.8653453584 0.9072388346 75 C 1.0414186283 3.3791799215 1.6172371442 76 C 1.9315852699 2.4877100832 2.2283075441 77 C 3.0260428666 2.9880120472 2.9176898527 78 C 3.2013868610 4.3736253458 3.0076068027 79 C 2.3253982065 5.2694361192 2.4223235749 80 C 1.2411979126 4.7615525329 1.7070393311 81 H 0.5567376191 5.4360487744 1.1988091146 82 H 1.7531495815 1.4183853814 2.1548144624 83 H 2.4859057577 6.3419461137 2.4988665370 84 C 4.0787948108 2.2245661282 3.6154577642 85 C 5.0300785712 3.0464048176 4.2259598808 86 S 4.6594310674 4.7753073303 3.9571041164 87 C 6.1119862224 2.5454738213 4.9296671545 88 C 6.2413333987 1.1592875359 5.0239701799 89 C 4.2213407211 0.8418848958 3.7125266757 90 C 5.3041710500 0.3200613098 4.4191441314 91 H 3.5061358941 0.1704571431 3.2418981889 92 H 6.8348832539 3.2125882479 5.3929430901 93 H 5.4157912132 -0.7592151460 4.4969202438 94 H 7.0781640641 0.7325523972 5.5718265007 95 O 4.2880523513 5.4267685950 5.2133437800 96 O 5.6788348904 5.3900848206 3.1063491172 97 C -1.9124386951 4.0898274702 2.1212277425 98 C -3.5730272762 2.0645448633 1.0485451717 99 C -3.2762111686 4.0576664972 2.3976079867 100 C -4.0980995038 3.0549447943 1.8698780482 101 H -1.2755955023 4.8491157441 2.5652496196 102 H -3.7038461347 4.8217038637 3.0427222863 103 H -4.2108983647 1.2711138511 0.6706975399 104 H -5.1601739831 3.0503228818 2.1049339298 105 C 2.1093136920 2.2228565227 -1.1558858990 106 C 3.1702104292 1.4473536943 -1.6659238784 107 C 1.1657818801 1.3206140526 -0.5347876190 108 C 1.7208782386 0.0086286512 -0.6509696144 109 N 2.9340858981 0.1074266428 -1.3355683113 110 C 3.5859206603 -0.9761664405 -1.9680100700 111 C 4.9817421817 -1.0633054753 -1.9127831015 112 C 5.6248302652 -2.1163485518 -2.5551766178 113 C 4.8577645756 -3.0712807573 -3.2250333108 114 C 3.4744987888 -3.0063423921 -3.2810624731 115 C 2.8366129087 -1.9439216841 -2.6502200330 116 H 1.7546569505 -1.8530539001 -2.6860632676 117 H 5.5439737513 -0.3192083806 -1.3536381751 118 H 2.9003777993 -3.7581447902 -3.8168245730 119 C 7.0744190955 -2.3925842913 -2.6155132653 120 C 7.3753134389 -3.5531175697 -3.3336991507 121 S 5.8902429837 -4.3317469719 -3.9548357641 122 C 8.6696376312 -4.0067974411 -3.5186520187 123 C 9.7066839467 -3.2619445844 -2.9556765152 124 C 8.1189815198 -1.6573119175 -2.0600608149 125 C 9.4299699509 -2.0995418161 -2.2348563335 126 H 7.9207540053 -0.7481877760 -1.4963522263 127 H 8.8683339376 -4.9137860688 -4.0842888704 128 H 10.2483143986 -1.5280379801 -1.8027760142 129 O 5.8426154027 -4.2552907121 -5.4147751823 130 O 5.6715397493 -5.6198603471 -3.2970042067 131 C 4.1852153257 2.0041790534 -2.4390794187 132 C 2.0782119076 3.5982875016 -1.4217513802 133 C 4.1428813238 3.3759417089 -2.6710545113 134 C 3.1020260504 4.1657351996 -2.1682539798 135 H 4.9762240364 1.3953490891 -2.8668675179 136 H 4.9293289289 3.8366443233 -3.2644010615 137 H 1.2517884506 4.2077269479 -1.0673007547 138 H 3.0901357257 5.2334163097 -2.3739397477 139 H -10.7357888940 3.5899599235 -3.0810720426 140 H 10.7357888816 -3.5899601134 -3.0810717168 ---------------------------------------------------------------- Nuclear Repulsion Energy = 18867.18410787 hartrees There are 340 alpha and 340 beta electrons Requested basis set is 6-31G(d) There are 476 shells and 1544 basis functions Total QAlloc Memory Limit 5000 MB Mega-Array Size 978 MB MEM_STATIC part 1000 MB A cutoff of 1.0D-11 yielded 28618 shell pairs There are 322278 function pairs Smallest overlap matrix eigenvalue = 1.66E-04 Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-02 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000442 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 680.000001 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 -5516.2277085631 2.15e-02 2 -5482.3508164556 2.21e-03 3 -5481.0727313551 3.35e-03 4 -5483.6033294531 3.83e-04 5 -5483.6404527507 1.61e-04 6 -5483.6471032279 6.33e-05 7 -5483.6482987650 1.33e-05 8 -5483.6483716970 6.43e-06 9 -5483.6483937017 2.90e-06 10 -5483.6484026576 1.52e-06 11 -5483.6484062143 7.50e-07 12 -5483.6484071356 3.70e-07 13 -5483.6484073071 1.47e-07 14 -5483.6484073279 9.18e-08 15 -5483.6484073256 2.90e-08 16 -5483.6484073246 1.03e-08 17 -5483.6484073307 4.80e-09 Convergence criterion met --------------------------------------- SCF time: CPU 5865.13s wall 447.00s SCF energy in the final basis set = -5483.6484073307 Total energy in the final basis set = -5483.6484073307 CIS/TDDFT memory preview: -------------------------- NOV = NOa*NVa + NOb*NVb = 818720 NRoots = 2, max iter = 300, max vectors = 600 Size of each subspace vector: 6.25 Mb Davidson algorithm may add up to 2 x NOV x NRoots (= 25.0 Mb) per iteration Max memory = 7495.6 Mb (worst case scenario) Currently available memory = 5000.0 Mb In case of problems: (a) increase memory (MEM_TOTAL = 7496 can hold 600 subspace vectors), or (b) request fewer states (CIS_N_ROOTS = 1 will fit in current MEM_TOTAL), or (c) reduce MAX_CIS_SUBSPACE (= 400 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 CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 2 0.000129 0.000089 2 0 2 0.000063 0.000034 3 0 2 0.000033 0.000019 4 0 2 0.000018 0.000012 5 0 2 0.000013 0.000009 6 0 2 0.000011 0.000010 7 1 1 0.000007 0.000006 8 1 1 0.000005 0.000005 9 1 1 0.000004 0.000004 10 1 1 0.000003 0.000003 11 1 1 0.000002 0.000002 12 1 1 0.000002 0.000001 13 1 1 0.000002 0.000001 14 1 1 0.000002 0.000002 15 1 1 0.000002 0.000002 16 1 1 0.000002 0.000001 17 1 1 0.000002 0.000001 18 2 0 0.000001 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 2.0900 Total energy for state 1: -5483.57160277 au Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y -0.0071 Z Strength : 0.0000025904 D( 340) --> V( 1) amplitude = 0.9567 Excited state 2: excitation energy (eV) = 3.3287 Total energy for state 2: -5483.52608011 au Multiplicity: Singlet Trans. Mom.: 0.3229 X -0.5346 Y 0.0000 Z Strength : 0.0318076450 D( 338) --> V( 1) amplitude = -0.3097 D( 340) --> V( 2) amplitude = 0.8266 D( 340) --> V( 4) amplitude = -0.3186 --------------------------------------------------- Calculating Relaxed Density --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 2 0.000099 0.000059 2 0 2 0.000040 0.000022 3 0 2 0.000018 0.000009 4 0 2 0.000008 0.000004 5 0 2 0.000004 0.000002 6 2 0 0.000000 0.000000 Roots Converged --------------------------------------------------- SETman timing summary (seconds) CPU time 29946.67s System time 0.01s Wall time 2583.84s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -89.1234 -89.1234 -89.1225 -89.1225 -19.1941 -19.1941 -19.1940 -19.1940 -19.1931 -19.1931 -19.1930 -19.1930 -14.4632 -14.4632 -14.4624 -14.4624 -10.3130 -10.3130 -10.3119 -10.3119 -10.3000 -10.3000 -10.2999 -10.2999 -10.2869 -10.2869 -10.2857 -10.2857 -10.2841 -10.2841 -10.2833 -10.2833 -10.2829 -10.2829 -10.2824 -10.2824 -10.2815 -10.2815 -10.2813 -10.2813 -10.2801 -10.2801 -10.2795 -10.2795 -10.2757 -10.2757 -10.2753 -10.2753 -10.2734 -10.2734 -10.2710 -10.2710 -10.2700 -10.2700 -10.2695 -10.2695 -10.2692 -10.2692 -10.2689 -10.2689 -10.2684 -10.2684 -10.2665 -10.2665 -10.2648 -10.2648 -10.2647 -10.2647 -10.2637 -10.2637 -10.2630 -10.2630 -10.2602 -10.2602 -10.2579 -10.2579 -10.2557 -10.2557 -10.2517 -10.2517 -10.2505 -10.2505 -10.2483 -10.2483 -10.2479 -10.2479 -10.2462 -10.2462 -10.2441 -10.2441 -10.2439 -10.2439 -10.2426 -10.2426 -10.2390 -10.2390 -8.1879 -8.1879 -8.1870 -8.1870 -6.1418 -6.1418 -6.1416 -6.1416 -6.1414 -6.1414 -6.1409 -6.1409 -6.1407 -6.1407 -6.1405 -6.1405 -1.1752 -1.1752 -1.1741 -1.1741 -1.0932 -1.0880 -1.0876 -1.0834 -1.0674 -1.0674 -1.0663 -1.0663 -0.9890 -0.9888 -0.9870 -0.9869 -0.9578 -0.9572 -0.9566 -0.9560 -0.9367 -0.9349 -0.9330 -0.9294 -0.9222 -0.9042 -0.9033 -0.8976 -0.8882 -0.8829 -0.8791 -0.8733 -0.8662 -0.8655 -0.8636 -0.8623 -0.8499 -0.8487 -0.8463 -0.8438 -0.8313 -0.8312 -0.8243 -0.8242 -0.8234 -0.8218 -0.8218 -0.8186 -0.8118 -0.8060 -0.8041 -0.7897 -0.7697 -0.7687 -0.7676 -0.7597 -0.7408 -0.7345 -0.7344 -0.7335 -0.7300 -0.7240 -0.7212 -0.7197 -0.6998 -0.6937 -0.6936 -0.6921 -0.6847 -0.6834 -0.6814 -0.6812 -0.6758 -0.6748 -0.6740 -0.6731 -0.6724 -0.6657 -0.6640 -0.6633 -0.6489 -0.6476 -0.6465 -0.6321 -0.6198 -0.6185 -0.6163 -0.6108 -0.6059 -0.6059 -0.6043 -0.6041 -0.5921 -0.5918 -0.5863 -0.5856 -0.5796 -0.5777 -0.5739 -0.5701 -0.5690 -0.5662 -0.5616 -0.5580 -0.5555 -0.5553 -0.5550 -0.5538 -0.5500 -0.5431 -0.5427 -0.5419 -0.5363 -0.5344 -0.5337 -0.5316 -0.5281 -0.5281 -0.5258 -0.5255 -0.5254 -0.5248 -0.5244 -0.5240 -0.5235 -0.5233 -0.5205 -0.5202 -0.5177 -0.5172 -0.5165 -0.5162 -0.5147 -0.5146 -0.5135 -0.5133 -0.5101 -0.5084 -0.5083 -0.5072 -0.5032 -0.4975 -0.4968 -0.4960 -0.4913 -0.4905 -0.4888 -0.4884 -0.4829 -0.4815 -0.4813 -0.4804 -0.4737 -0.4695 -0.4690 -0.4686 -0.4629 -0.4619 -0.4611 -0.4603 -0.4581 -0.4575 -0.4564 -0.4538 -0.4445 -0.4441 -0.4424 -0.4419 -0.4371 -0.4361 -0.4356 -0.4343 -0.4342 -0.4327 -0.4307 -0.4306 -0.4230 -0.4182 -0.4163 -0.4159 -0.4147 -0.4128 -0.4125 -0.4098 -0.3928 -0.3912 -0.3901 -0.3892 -0.3892 -0.3885 -0.3883 -0.3882 -0.3872 -0.3866 -0.3849 -0.3822 -0.3732 -0.3731 -0.3719 -0.3718 -0.3668 -0.3643 -0.3617 -0.3537 -0.3537 -0.3526 -0.3525 -0.3501 -0.3391 -0.3363 -0.3357 -0.3346 -0.3338 -0.3337 -0.3319 -0.3312 -0.3139 -0.3127 -0.3116 -0.3099 -0.3099 -0.3047 -0.3038 -0.3031 -0.2888 -0.2742 -0.2738 -0.2350 -- Virtual -- -0.0490 -0.0308 -0.0288 -0.0274 -0.0237 -0.0115 -0.0083 -0.0072 -0.0061 0.0120 0.0138 0.0190 0.0199 0.0200 0.0240 0.0241 0.0494 0.0499 0.0508 0.0509 0.0578 0.0580 0.0608 0.0611 0.0648 0.0963 0.0970 0.1026 0.1044 0.1044 0.1059 0.1105 0.1123 0.1130 0.1144 0.1168 0.1174 0.1211 0.1225 0.1256 0.1371 0.1384 0.1405 0.1414 0.1423 0.1430 0.1441 0.1475 0.1514 0.1515 0.1524 0.1547 0.1649 0.1660 0.1665 0.1665 0.1755 0.1769 0.1809 0.1814 0.1841 0.1893 0.1923 0.1940 0.1953 0.1955 0.1990 0.1994 0.2017 0.2051 0.2062 0.2088 0.2113 0.2118 0.2144 0.2154 0.2155 0.2163 0.2166 0.2202 0.2221 0.2237 0.2247 0.2255 0.2259 0.2269 0.2286 0.2316 0.2343 0.2355 0.2368 0.2404 0.2410 0.2412 0.2445 0.2462 0.2464 0.2471 0.2482 0.2484 0.2510 0.2516 0.2571 0.2601 0.2632 0.2657 0.2710 0.2717 0.2741 0.2796 0.2797 0.2826 0.2843 0.2864 0.2875 0.2887 0.2909 0.2944 0.2960 0.2987 0.2992 0.3022 0.3062 0.3109 0.3150 0.3169 0.3189 0.3230 0.3237 0.3300 0.3311 0.3319 0.3330 0.3348 0.3364 0.3371 0.3406 0.3407 0.3471 0.3495 0.3582 0.3595 0.3601 0.3626 0.3648 0.3671 0.3675 0.3711 0.3729 0.3731 0.3752 0.3786 0.3822 0.3862 0.3881 0.3904 0.3992 0.4020 0.4041 0.4065 0.4089 0.4125 0.4144 0.4157 0.4178 0.4210 0.4218 0.4249 0.4251 0.4262 0.4274 0.4298 0.4304 0.4337 0.4457 0.4459 0.4532 0.4603 0.4603 0.4610 0.4613 0.4632 0.4633 0.4679 0.4708 0.4753 0.4766 0.4784 0.4788 0.4831 0.4885 0.4903 0.4918 0.5011 0.5030 0.5064 0.5101 0.5104 0.5138 0.5208 0.5264 0.5436 0.5436 0.5456 0.5487 0.5510 0.5531 0.5550 0.5556 0.5614 0.5631 0.5641 0.5650 0.5654 0.5663 0.5684 0.5699 0.5701 0.5723 0.5743 0.5754 0.5783 0.5798 0.5803 0.5810 0.5821 0.5829 0.5835 0.5895 0.5898 0.5911 0.5915 0.5925 0.5936 0.5947 0.5952 0.5959 0.5979 0.5985 0.5993 0.5996 0.6005 0.6014 0.6027 0.6039 0.6044 0.6069 0.6087 0.6090 0.6099 0.6111 0.6161 0.6163 0.6184 0.6212 0.6214 0.6224 0.6233 0.6271 0.6277 0.6279 0.6285 0.6296 0.6315 0.6351 0.6360 0.6361 0.6393 0.6404 0.6409 0.6416 0.6417 0.6423 0.6448 0.6453 0.6461 0.6467 0.6474 0.6482 0.6487 0.6492 0.6505 0.6512 0.6513 0.6548 0.6588 0.6615 0.6620 0.6634 0.6640 0.6647 0.6655 0.6679 0.6681 0.6688 0.6700 0.6701 0.6711 0.6717 0.6750 0.6766 0.6786 0.6788 0.6796 0.6805 0.6819 0.6840 0.6871 0.6892 0.6913 0.6923 0.6941 0.6942 0.6984 0.6994 0.7017 0.7057 0.7059 0.7078 0.7141 0.7201 0.7227 0.7274 0.7278 0.7319 0.7404 0.7424 0.7442 0.7446 0.7473 0.7491 0.7511 0.7518 0.7674 0.7677 0.7744 0.7760 0.7761 0.7797 0.7823 0.7840 0.7919 0.7994 0.8032 0.8032 0.8076 0.8099 0.8135 0.8146 0.8184 0.8211 0.8215 0.8238 0.8256 0.8267 0.8276 0.8277 0.8322 0.8390 0.8437 0.8465 0.8515 0.8519 0.8521 0.8537 0.8565 0.8571 0.8583 0.8584 0.8598 0.8604 0.8615 0.8618 0.8638 0.8645 0.8660 0.8717 0.8734 0.8753 0.8775 0.8775 0.8801 0.8830 0.8860 0.8867 0.8869 0.8881 0.8906 0.8917 0.8941 0.8951 0.8967 0.8987 0.8994 0.9035 0.9037 0.9060 0.9087 0.9107 0.9119 0.9142 0.9156 0.9163 0.9172 0.9183 0.9191 0.9205 0.9233 0.9251 0.9261 0.9266 0.9282 0.9311 0.9312 0.9331 0.9353 0.9371 0.9390 0.9397 0.9410 0.9417 0.9436 0.9438 0.9449 0.9453 0.9473 0.9481 0.9525 0.9535 0.9553 0.9553 0.9577 0.9600 0.9656 0.9673 0.9717 0.9719 0.9756 0.9779 0.9805 0.9816 0.9829 0.9864 0.9890 0.9910 0.9921 0.9924 0.9946 0.9965 1.0011 1.0050 1.0103 1.0135 1.0165 1.0177 1.0188 1.0198 1.0228 1.0248 1.0290 1.0311 1.0349 1.0396 1.0423 1.0433 1.0440 1.0484 1.0487 1.0509 1.0531 1.0543 1.0560 1.0575 1.0600 1.0640 1.0668 1.0675 1.0708 1.0734 1.0765 1.0768 1.0781 1.0784 1.0820 1.0825 1.0845 1.0863 1.0873 1.0885 1.0916 1.0928 1.0990 1.1028 1.1028 1.1036 1.1045 1.1049 1.1061 1.1071 1.1105 1.1106 1.1166 1.1196 1.1221 1.1237 1.1257 1.1298 1.1336 1.1378 1.1392 1.1439 1.1498 1.1511 1.1619 1.1649 1.1669 1.1677 1.1694 1.1769 1.1792 1.1829 1.1861 1.1897 1.1914 1.1919 1.1938 1.1981 1.2006 1.2017 1.2038 1.2124 1.2141 1.2226 1.2254 1.2276 1.2314 1.2338 1.2374 1.2383 1.2389 1.2407 1.2433 1.2473 1.2475 1.2505 1.2528 1.2548 1.2597 1.2620 1.2643 1.2658 1.2671 1.2704 1.2721 1.2746 1.2749 1.2785 1.2835 1.2874 1.2893 1.2953 1.2961 1.2975 1.3006 1.3044 1.3059 1.3113 1.3173 1.3207 1.3211 1.3238 1.3260 1.3278 1.3288 1.3291 1.3293 1.3310 1.3312 1.3325 1.3330 1.3384 1.3416 1.3512 1.3543 1.3618 1.3704 1.3740 1.3764 1.3776 1.3798 1.3817 1.3917 1.4006 1.4016 1.4107 1.4149 1.4153 1.4217 1.4220 1.4227 1.4273 1.4278 1.4319 1.4322 1.4382 1.4394 1.4435 1.4450 1.4482 1.4537 1.4543 1.4577 1.4604 1.4606 1.4643 1.4655 1.4677 1.4688 1.4693 1.4751 1.4774 1.4790 1.4833 1.4855 1.4868 1.4875 1.4887 1.4923 1.4945 1.4947 1.4985 1.4989 1.4990 1.5001 1.5019 1.5032 1.5059 1.5066 1.5090 1.5093 1.5109 1.5136 1.5154 1.5157 1.5165 1.5179 1.5193 1.5196 1.5219 1.5234 1.5268 1.5289 1.5304 1.5371 1.5388 1.5393 1.5425 1.5441 1.5456 1.5485 1.5487 1.5514 1.5524 1.5532 1.5549 1.5584 1.5632 1.5676 1.5805 1.5894 1.5910 1.5945 1.5954 1.5980 1.6075 1.6091 1.6149 1.6261 1.6281 1.6320 1.6400 1.6456 1.6458 1.6519 1.6672 1.6717 1.6853 1.6943 1.6950 1.6990 1.6993 1.7108 1.7239 1.7348 1.7366 1.7396 1.7400 1.7403 1.7406 1.7460 1.7478 1.7563 1.7650 1.7712 1.7750 1.7762 1.7812 1.7857 1.7915 1.7945 1.7975 1.8006 1.8027 1.8035 1.8043 1.8054 1.8088 1.8091 1.8190 1.8269 1.8287 1.8304 1.8339 1.8348 1.8401 1.8406 1.8417 1.8452 1.8459 1.8505 1.8511 1.8569 1.8581 1.8581 1.8590 1.8590 1.8615 1.8648 1.8670 1.8677 1.8684 1.8692 1.8694 1.8711 1.8721 1.8727 1.8733 1.8797 1.8819 1.8820 1.8847 1.8865 1.8883 1.8889 1.8902 1.8980 1.8991 1.9014 1.9032 1.9049 1.9063 1.9067 1.9085 1.9100 1.9119 1.9210 1.9231 1.9271 1.9302 1.9306 1.9323 1.9347 1.9356 1.9429 1.9454 1.9587 1.9606 1.9626 1.9650 1.9652 1.9656 1.9709 1.9729 1.9743 1.9751 1.9755 1.9780 1.9781 1.9878 1.9890 1.9895 1.9915 1.9940 1.9947 1.9982 2.0031 2.0031 2.0058 2.0061 2.0077 2.0089 2.0097 2.0114 2.0132 2.0161 2.0221 2.0249 2.0257 2.0290 2.0304 2.0346 2.0438 2.0519 2.0576 2.0632 2.0776 2.0870 2.0892 2.0903 2.0922 2.0927 2.0941 2.0952 2.0954 2.0978 2.1048 2.1069 2.1089 2.1128 2.1137 2.1165 2.1168 2.1196 2.1220 2.1268 2.1282 2.1317 2.1331 2.1352 2.1369 2.1407 2.1429 2.1456 2.1471 2.1501 2.1513 2.1523 2.1579 2.1596 2.1668 2.1674 2.1703 2.1766 2.1770 2.1791 2.1797 2.1818 2.1867 2.1869 2.1885 2.1911 2.1928 2.1962 2.1971 2.1977 2.1994 2.2011 2.2065 2.2085 2.2162 2.2172 2.2189 2.2196 2.2206 2.2232 2.2274 2.2304 2.2329 2.2350 2.2372 2.2400 2.2430 2.2443 2.2464 2.2505 2.2562 2.2572 2.2580 2.2589 2.2640 2.2652 2.2682 2.2685 2.2694 2.2708 2.2790 2.2810 2.2887 2.2897 2.2924 2.2965 2.2974 2.2990 2.3028 2.3091 2.3130 2.3139 2.3145 2.3171 2.3207 2.3218 2.3240 2.3321 2.3324 2.3361 2.3387 2.3407 2.3418 2.3443 2.3482 2.3524 2.3530 2.3531 2.3533 2.3551 2.3584 2.3597 2.3607 2.3625 2.3643 2.3723 2.3761 2.3812 2.3941 2.4022 2.4037 2.4083 2.4138 2.4217 2.4283 2.4305 2.4425 2.4475 2.4640 2.4705 2.4783 2.4873 2.4928 2.4939 2.5014 2.5073 2.5133 2.5141 2.5204 2.5260 2.5278 2.5312 2.5436 2.5475 2.5545 2.5617 2.5673 2.5718 2.5737 2.5820 2.5824 2.5877 2.5893 2.5905 2.6000 2.6033 2.6053 2.6129 2.6163 2.6241 2.6303 2.6346 2.6356 2.6364 2.6374 2.6411 2.6452 2.6509 2.6515 2.6653 2.6736 2.6755 2.6775 2.6840 2.6861 2.6876 2.6908 2.6946 2.6980 2.7016 2.7034 2.7058 2.7069 2.7095 2.7107 2.7138 2.7152 2.7194 2.7198 2.7257 2.7296 2.7317 2.7376 2.7384 2.7421 2.7461 2.7467 2.7535 2.7607 2.7625 2.7636 2.7656 2.7671 2.7756 2.7764 2.7793 2.7810 2.7919 2.7961 2.8010 2.8030 2.8061 2.8103 2.8117 2.8119 2.8161 2.8208 2.8252 2.8259 2.8293 2.8356 2.8388 2.8396 2.8400 2.8438 2.8533 2.8540 2.8574 2.8657 2.8723 2.8773 2.8782 2.8810 2.8816 2.8819 2.8820 2.8821 2.8914 2.8965 2.9015 2.9021 2.9188 2.9235 2.9291 2.9335 2.9418 2.9493 2.9573 2.9597 2.9600 2.9785 2.9803 2.9836 2.9937 3.0172 3.0178 3.0249 3.0462 3.0485 3.0487 3.0506 3.0641 3.0756 3.0839 3.1029 3.1199 3.1878 3.1932 3.1981 3.2161 3.2169 3.2264 3.2915 3.2919 3.2991 3.3004 3.3253 3.3369 3.3554 3.3606 3.3816 3.3900 3.3976 3.4031 3.4590 3.5021 3.5035 3.5053 3.5117 3.5130 3.5196 3.5229 3.5908 3.9723 3.9725 3.9737 3.9737 3.9958 3.9961 3.9966 3.9970 4.0513 4.0513 4.0523 4.0524 4.1305 4.1309 4.1328 4.1331 4.1383 4.1388 4.1402 4.1407 4.1514 4.1536 4.1550 4.1550 4.1554 4.1565 4.1596 4.1599 4.1628 4.1664 4.1709 4.1738 4.1977 4.1992 4.2002 4.2104 4.2145 4.2161 4.2213 4.2231 4.2255 4.2441 4.2492 4.2568 4.2602 4.2891 4.2919 4.2971 4.3024 4.3124 4.3129 4.3199 4.3472 4.3525 4.3573 4.3624 4.3730 4.3795 4.3904 4.3952 4.3963 4.4021 4.4154 4.4190 4.4406 4.4608 4.4678 4.4714 4.4784 4.4831 4.4849 4.4862 4.4887 4.5022 4.5079 4.5085 4.5476 4.5568 4.5584 4.5672 4.6643 4.6935 4.7033 4.7168 4.7254 4.7279 4.7366 4.7778 4.8491 4.8494 4.8546 4.8547 4.8838 4.8892 4.8938 4.9803 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.068396 2 C 0.294886 3 C -0.073386 4 C 0.245796 5 N -0.726985 6 C 0.241419 7 C -0.178167 8 C 0.085328 9 C -0.256670 10 C -0.204056 11 C -0.183015 12 H 0.200123 13 H 0.208193 14 H 0.214348 15 C 0.101873 16 C -0.265961 17 S 1.204498 18 C -0.192229 19 C -0.152269 20 C -0.184650 21 C -0.179732 22 H 0.199395 23 H 0.210276 24 H 0.186261 25 H 0.186110 26 O -0.497249 27 O -0.497835 28 C -0.186957 29 C -0.214646 30 C -0.184996 31 C -0.183519 32 H 0.184467 33 H 0.174366 34 H 0.172389 35 H 0.167704 36 C 0.063591 37 C 0.300539 38 C -0.069592 39 C 0.261552 40 N -0.740471 41 C 0.247977 42 C -0.225235 43 C 0.094722 44 C -0.259175 45 C -0.204271 46 C -0.147334 47 H 0.209723 48 H 0.200124 49 H 0.216065 50 C 0.103869 51 C -0.265493 52 S 1.205544 53 C -0.190575 54 C -0.151885 55 C -0.180977 56 C -0.174337 57 H 0.183095 58 H 0.212006 59 H 0.186859 60 O -0.495834 61 O -0.496842 62 C -0.188736 63 C -0.205851 64 C -0.183871 65 C -0.176835 66 H 0.181976 67 H 0.173846 68 H 0.172100 69 H 0.171734 70 C 0.068396 71 C 0.294886 72 C -0.073386 73 C 0.245796 74 N -0.726985 75 C 0.241419 76 C -0.178167 77 C 0.085328 78 C -0.256670 79 C -0.204056 80 C -0.183015 81 H 0.200123 82 H 0.208193 83 H 0.214348 84 C 0.101873 85 C -0.265961 86 S 1.204498 87 C -0.192229 88 C -0.152269 89 C -0.184650 90 C -0.179732 91 H 0.199395 92 H 0.210276 93 H 0.186261 94 H 0.186110 95 O -0.497249 96 O -0.497835 97 C -0.186957 98 C -0.214646 99 C -0.184996 100 C -0.183519 101 H 0.184467 102 H 0.174366 103 H 0.172389 104 H 0.167704 105 C 0.063591 106 C 0.300539 107 C -0.069592 108 C 0.261552 109 N -0.740471 110 C 0.247977 111 C -0.225235 112 C 0.094722 113 C -0.259175 114 C -0.204271 115 C -0.147334 116 H 0.209723 117 H 0.200124 118 H 0.216065 119 C 0.103869 120 C -0.265493 121 S 1.205544 122 C -0.190575 123 C -0.151885 124 C -0.180977 125 C -0.174337 126 H 0.183095 127 H 0.212006 128 H 0.186859 129 O -0.495834 130 O -0.496842 131 C -0.188736 132 C -0.205851 133 C -0.183871 134 C -0.176835 135 H 0.181976 136 H 0.173846 137 H 0.172100 138 H 0.171734 139 H 0.188489 140 H 0.188489 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0000 Z 2.4976 Tot 2.4976 Quadrupole Moments (Debye-Ang) XX -475.5337 XY -33.0844 YY -642.6499 XZ 0.0000 YZ 0.0000 ZZ -624.9234 Octopole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0000 XYY 0.0000 YYY -0.0001 XXZ -40.9625 XYZ -452.0917 YYZ -123.9848 XZZ -0.0001 YZZ 0.0000 ZZZ 36.2653 Hexadecapole Moments (Debye-Ang^3) XXXX -60800.2088 XXXY -915.5501 XXYY -21369.8131 XYYY 2882.5628 YYYY -39156.8843 XXXZ 0.0008 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0002 XXZZ -17527.6454 XYZZ 1063.9333 YYZZ -13464.0609 XZZZ 0.0002 YZZZ -0.0002 ZZZZ -32675.1858 ----------------------------------------------------------------- Calculating analytic gradient of the CIS energy CIS relaxed dipole moment 1 1 -0.0000000 2 -0.0000002 3 0.8744093 Magnitude: 0.874 au 2.223 Debye CIS 1 State Energy is -5483.5716027693 Gradient of the state energy (including CIS Excitation Energy) 1 2 3 4 5 6 1 -0.0000098 -0.0000131 -0.0000131 0.0000603 -0.0000257 0.0000190 2 0.0000258 0.0000297 -0.0000493 0.0000791 -0.0000565 0.0000508 3 0.0000452 0.0000428 -0.0000041 -0.0000477 -0.0000023 -0.0000010 7 8 9 10 11 12 1 0.0000202 0.0000000 -0.0000040 0.0000196 0.0000040 -0.0000106 2 0.0000087 -0.0000180 0.0000219 0.0000102 0.0000047 0.0000153 3 -0.0000186 -0.0000141 -0.0000052 -0.0000090 -0.0000011 -0.0000099 13 14 15 16 17 18 1 0.0000017 0.0000019 0.0000125 0.0000016 0.0000155 0.0000093 2 0.0000047 0.0000107 0.0000035 0.0000119 0.0000161 0.0000050 3 -0.0000044 -0.0000074 0.0000005 0.0000037 -0.0000153 -0.0000193 19 20 21 22 23 24 1 0.0000133 0.0000081 0.0000036 0.0000029 0.0000106 0.0000088 2 0.0000031 -0.0000041 -0.0000028 0.0000027 0.0000034 -0.0000064 3 -0.0000211 -0.0000064 -0.0000008 -0.0000043 -0.0000088 -0.0000136 25 26 27 28 29 30 1 0.0000097 0.0000112 0.0000043 0.0000086 -0.0000164 -0.0000035 2 -0.0000010 0.0000027 0.0000025 0.0000125 -0.0000027 0.0000150 3 -0.0000088 -0.0000014 -0.0000068 -0.0000194 -0.0000334 -0.0000120 31 32 33 34 35 36 1 -0.0000190 0.0000056 -0.0000036 -0.0000170 -0.0000098 0.0000292 2 0.0000030 0.0000215 0.0000124 0.0000014 0.0000086 0.0000012 3 0.0000028 -0.0000009 -0.0000063 0.0000035 -0.0000034 -0.0000256 37 38 39 40 41 42 1 0.0000184 -0.0000256 0.0000041 -0.0000166 0.0000369 0.0000049 2 -0.0000105 0.0000408 -0.0000360 0.0000294 -0.0000282 -0.0000033 3 -0.0000209 0.0000545 -0.0000030 0.0000024 0.0000108 0.0000024 43 44 45 46 47 48 1 0.0000218 -0.0000011 0.0000059 -0.0000032 -0.0000029 0.0000097 2 -0.0000071 0.0000079 -0.0000151 -0.0000013 -0.0000048 0.0000064 3 0.0000026 0.0000020 0.0000087 0.0000125 0.0000021 0.0000052 49 50 51 52 53 54 1 0.0000041 0.0000036 0.0000101 0.0000214 0.0000116 0.0000096 2 -0.0000087 -0.0000083 -0.0000100 -0.0000200 -0.0000016 -0.0000079 3 0.0000077 0.0000080 0.0000053 0.0000110 0.0000033 0.0000049 55 56 57 58 59 60 1 -0.0000016 0.0000104 0.0000037 0.0000042 0.0000100 -0.0000007 2 -0.0000002 -0.0000021 -0.0000019 -0.0000051 -0.0000012 -0.0000075 3 0.0000018 0.0000059 0.0000003 0.0000043 0.0000013 0.0000105 61 62 63 64 65 66 1 -0.0000060 0.0000062 -0.0000090 0.0000066 0.0000031 0.0000133 2 -0.0000048 0.0000093 0.0000120 0.0000069 0.0000228 -0.0000016 3 0.0000038 0.0000141 0.0000149 0.0000094 0.0000125 0.0000098 67 68 69 70 71 72 1 0.0000085 -0.0000024 0.0000069 0.0000098 0.0000131 0.0000131 2 0.0000066 0.0000159 0.0000125 -0.0000258 -0.0000297 0.0000493 3 0.0000067 0.0000121 0.0000049 0.0000452 0.0000428 -0.0000041 73 74 75 76 77 78 1 -0.0000603 0.0000257 -0.0000190 -0.0000202 -0.0000000 0.0000040 2 -0.0000791 0.0000565 -0.0000508 -0.0000087 0.0000180 -0.0000219 3 -0.0000477 -0.0000023 -0.0000010 -0.0000186 -0.0000141 -0.0000052 79 80 81 82 83 84 1 -0.0000196 -0.0000040 0.0000106 -0.0000017 -0.0000019 -0.0000125 2 -0.0000102 -0.0000047 -0.0000153 -0.0000047 -0.0000107 -0.0000035 3 -0.0000090 -0.0000011 -0.0000099 -0.0000044 -0.0000074 0.0000005 85 86 87 88 89 90 1 -0.0000016 -0.0000155 -0.0000093 -0.0000133 -0.0000081 -0.0000036 2 -0.0000119 -0.0000161 -0.0000050 -0.0000031 0.0000041 0.0000028 3 0.0000036 -0.0000153 -0.0000193 -0.0000211 -0.0000064 -0.0000008 91 92 93 94 95 96 1 -0.0000029 -0.0000106 -0.0000088 -0.0000097 -0.0000112 -0.0000043 2 -0.0000027 -0.0000034 0.0000064 0.0000010 -0.0000027 -0.0000025 3 -0.0000043 -0.0000088 -0.0000136 -0.0000088 -0.0000014 -0.0000068 97 98 99 100 101 102 1 -0.0000086 0.0000164 0.0000035 0.0000190 -0.0000056 0.0000036 2 -0.0000125 0.0000027 -0.0000150 -0.0000030 -0.0000215 -0.0000124 3 -0.0000194 -0.0000334 -0.0000120 0.0000028 -0.0000009 -0.0000063 103 104 105 106 107 108 1 0.0000170 0.0000098 -0.0000292 -0.0000184 0.0000256 -0.0000041 2 -0.0000014 -0.0000086 -0.0000012 0.0000105 -0.0000408 0.0000360 3 0.0000035 -0.0000034 -0.0000256 -0.0000209 0.0000545 -0.0000030 109 110 111 112 113 114 1 0.0000166 -0.0000369 -0.0000049 -0.0000218 0.0000011 -0.0000059 2 -0.0000294 0.0000282 0.0000033 0.0000071 -0.0000079 0.0000151 3 0.0000024 0.0000108 0.0000024 0.0000026 0.0000020 0.0000087 115 116 117 118 119 120 1 0.0000032 0.0000029 -0.0000097 -0.0000041 -0.0000036 -0.0000101 2 0.0000013 0.0000048 -0.0000064 0.0000087 0.0000083 0.0000100 3 0.0000125 0.0000021 0.0000052 0.0000077 0.0000080 0.0000053 121 122 123 124 125 126 1 -0.0000214 -0.0000116 -0.0000096 0.0000016 -0.0000104 -0.0000037 2 0.0000200 0.0000016 0.0000079 0.0000002 0.0000021 0.0000019 3 0.0000110 0.0000033 0.0000049 0.0000018 0.0000059 0.0000003 127 128 129 130 131 132 1 -0.0000042 -0.0000100 0.0000007 0.0000060 -0.0000062 0.0000090 2 0.0000051 0.0000012 0.0000075 0.0000048 -0.0000093 -0.0000120 3 0.0000043 0.0000013 0.0000105 0.0000038 0.0000141 0.0000149 133 134 135 136 137 138 1 -0.0000066 -0.0000031 -0.0000133 -0.0000085 0.0000024 -0.0000069 2 -0.0000069 -0.0000228 0.0000016 -0.0000066 -0.0000159 -0.0000125 3 0.0000094 0.0000125 0.0000098 0.0000067 0.0000121 0.0000049 139 140 1 0.0000061 -0.0000061 2 -0.0000037 0.0000037 3 0.0000021 0.0000021 Gradient time: CPU 10995.63 s wall 975.49 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 140 1164 0 0 0 0 0 0 ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 1 Coordinates (Angstroms) ATOM X Y Z 1 C 2.2072319820 -2.0893055806 0.7334864582 2 C 1.3975573154 -3.1075092747 1.2801365051 3 C 1.3380592345 -1.1660795690 0.0356143063 4 C 0.0137491747 -1.6877214927 0.1542078905 5 N 0.0709610374 -2.8653455522 0.9072386707 6 C -1.0414187441 -3.3791799886 1.6172370614 7 C -1.9315852717 -2.4877100792 2.2283075169 8 C -3.0260428437 -2.9880119484 2.9176899372 9 C -3.2013869256 -4.3736252311 3.0076069256 10 C -2.3253984180 -5.2694360779 2.4223235913 11 C -1.2411981574 -4.7615525808 1.7070392364 12 H -0.5567379965 -5.4360488817 1.1988089207 13 H -1.7531495176 -1.4183853901 2.1548143909 14 H -2.4859060683 -6.3419460581 2.4988665559 15 C -4.0787946755 -2.2245659481 3.6154579320 16 C -5.0300784305 -3.0464045630 4.2259601544 17 S -4.6594311092 -4.7753071025 3.9571043105 18 C -6.1119860111 -2.5454734757 4.9296674721 19 C -6.2413330721 -1.1592871773 5.0239704948 20 C -4.2213404769 -0.8418847041 3.7125268255 21 C -5.3041706911 -0.3200610255 4.4191443936 22 H -3.5061356486 -0.1704570093 3.2418982588 23 H -6.8348830234 -3.2125878374 5.3929435309 24 H -5.4157907481 0.7592154392 4.4969205368 25 H -7.0781636292 -0.7325519645 5.5718269239 26 O -4.2880523780 -5.4267684604 5.2133439212 27 O -5.6788350320 -5.3900844636 3.1063493378 28 C 1.9124385466 -4.0898277381 2.1212275645 29 C 3.5730271637 -2.0645450315 1.0485452256 30 C 3.2762110015 -4.0576667603 2.3976078878 31 C 4.0980993541 -3.0549450060 1.8698780727 32 H 1.2755953427 -4.8491160574 2.5652493484 33 H 3.7038459406 -4.8217041607 3.0427221652 34 H 4.2108982636 -1.2711139917 0.6706976706 35 H 5.1601738152 -3.0503230893 2.1049340334 36 C -2.1093137062 -2.2228565918 -1.1558861071 37 C -3.1702104303 -1.4473537381 -1.6659240628 38 C -1.1657819189 -1.3206141551 -0.5347877389 39 C -1.7208782718 -0.0086287465 -0.6509696748 40 N -2.9340859134 -0.1074267061 -1.3355684027 41 C -3.5859206610 0.9761664082 -1.9680101284 42 C -4.9817421812 1.0633054398 -1.9127831641 43 C -5.6248302636 2.1163485272 -2.5551766587 44 C -4.8577645650 3.0712807729 -3.2250332816 45 C -3.4744987755 3.0063424301 -3.2810624180 46 C -2.8366129004 1.9439216780 -2.6502200421 47 H -1.7546569422 1.8530538940 -2.6860632695 48 H -5.5439737579 0.3192083164 -1.3536382826 49 H -2.9003777845 3.7581448711 -3.8168244561 50 C -7.0744190991 2.3925842386 -2.6155133576 51 C -7.3753134339 3.5531175406 -3.3336992055 52 S -5.8902429526 4.3317471180 -3.9548355347 53 C -8.6696376314 4.0067973663 -3.5186521604 54 C -9.7066839532 3.2619444410 -2.9556767664 55 C -8.1189815299 1.6573118008 -2.0600609984 56 C -9.4299699648 2.0995416623 -2.2348565971 57 H -7.9207540159 0.7481876704 -1.4963523968 58 H -8.8683339317 4.9137860197 -4.0842889731 59 H -10.2483144259 1.5280377723 -1.8027763748 60 O -5.8426152591 4.2552912642 -5.4147749686 61 O -5.6715397891 5.6198603161 -3.2970036034 62 C -4.1852152855 -2.0041790614 -2.4390796808 63 C -2.0782118902 -3.5982875522 -1.4217516791 64 C -4.1428812787 -3.3759417051 -2.6710548388 65 C -3.1020260108 -4.1657352187 -2.1682543316 66 H -4.9762239904 -1.3953490804 -2.8668677685 67 H -4.9293288618 -3.8366442876 -3.2644014449 68 H -1.2517884668 -4.2077270233 -1.0673010044 69 H -3.0901356680 -5.2334163153 -2.3739401687 70 C -2.2072320746 2.0893054106 0.7334864769 71 C -1.3975574400 3.1075090670 1.2801366271 72 C -1.3380592934 1.1660794315 0.0356143207 73 C -0.0137492399 1.6877213575 0.1542079808 74 N -0.0709611446 2.8653453584 0.9072388346 75 C 1.0414186283 3.3791799215 1.6172371442 76 C 1.9315852699 2.4877100832 2.2283075441 77 C 3.0260428666 2.9880120472 2.9176898527 78 C 3.2013868610 4.3736253458 3.0076068027 79 C 2.3253982065 5.2694361192 2.4223235749 80 C 1.2411979126 4.7615525329 1.7070393311 81 H 0.5567376191 5.4360487744 1.1988091146 82 H 1.7531495815 1.4183853814 2.1548144624 83 H 2.4859057577 6.3419461137 2.4988665370 84 C 4.0787948108 2.2245661282 3.6154577642 85 C 5.0300785712 3.0464048176 4.2259598808 86 S 4.6594310674 4.7753073303 3.9571041164 87 C 6.1119862224 2.5454738213 4.9296671545 88 C 6.2413333987 1.1592875359 5.0239701799 89 C 4.2213407211 0.8418848958 3.7125266757 90 C 5.3041710500 0.3200613098 4.4191441314 91 H 3.5061358941 0.1704571431 3.2418981889 92 H 6.8348832539 3.2125882479 5.3929430901 93 H 5.4157912132 -0.7592151460 4.4969202438 94 H 7.0781640641 0.7325523972 5.5718265007 95 O 4.2880523513 5.4267685950 5.2133437800 96 O 5.6788348904 5.3900848206 3.1063491172 97 C -1.9124386951 4.0898274702 2.1212277425 98 C -3.5730272762 2.0645448633 1.0485451717 99 C -3.2762111686 4.0576664972 2.3976079867 100 C -4.0980995038 3.0549447943 1.8698780482 101 H -1.2755955023 4.8491157441 2.5652496196 102 H -3.7038461347 4.8217038637 3.0427222863 103 H -4.2108983647 1.2711138511 0.6706975399 104 H -5.1601739831 3.0503228818 2.1049339298 105 C 2.1093136920 2.2228565227 -1.1558858990 106 C 3.1702104292 1.4473536943 -1.6659238784 107 C 1.1657818801 1.3206140526 -0.5347876190 108 C 1.7208782386 0.0086286512 -0.6509696144 109 N 2.9340858981 0.1074266428 -1.3355683113 110 C 3.5859206603 -0.9761664405 -1.9680100700 111 C 4.9817421817 -1.0633054753 -1.9127831015 112 C 5.6248302652 -2.1163485518 -2.5551766178 113 C 4.8577645756 -3.0712807573 -3.2250333108 114 C 3.4744987888 -3.0063423921 -3.2810624731 115 C 2.8366129087 -1.9439216841 -2.6502200330 116 H 1.7546569505 -1.8530539001 -2.6860632676 117 H 5.5439737513 -0.3192083806 -1.3536381751 118 H 2.9003777993 -3.7581447902 -3.8168245730 119 C 7.0744190955 -2.3925842913 -2.6155132653 120 C 7.3753134389 -3.5531175697 -3.3336991507 121 S 5.8902429837 -4.3317469719 -3.9548357641 122 C 8.6696376312 -4.0067974411 -3.5186520187 123 C 9.7066839467 -3.2619445844 -2.9556765152 124 C 8.1189815198 -1.6573119175 -2.0600608149 125 C 9.4299699509 -2.0995418161 -2.2348563335 126 H 7.9207540053 -0.7481877760 -1.4963522263 127 H 8.8683339376 -4.9137860688 -4.0842888704 128 H 10.2483143986 -1.5280379801 -1.8027760142 129 O 5.8426154027 -4.2552907121 -5.4147751823 130 O 5.6715397493 -5.6198603471 -3.2970042067 131 C 4.1852153257 2.0041790534 -2.4390794187 132 C 2.0782119076 3.5982875016 -1.4217513802 133 C 4.1428813238 3.3759417089 -2.6710545113 134 C 3.1020260504 4.1657351996 -2.1682539798 135 H 4.9762240364 1.3953490891 -2.8668675179 136 H 4.9293289289 3.8366443233 -3.2644010615 137 H 1.2517884506 4.2077269479 -1.0673007547 138 H 3.0901357257 5.2334163097 -2.3739397477 139 H -10.7357888940 3.5899599235 -3.0810720426 140 H 10.7357888816 -3.5899601134 -3.0810717168 Point Group: c1 Number of degrees of freedom: 414 Energy is -5483.571602769 Attempting to generate delocalized internal coordinates Initial Hessian constructed with Jon Baker's OPTIMIZE code 362 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.007468 0.007468 0.007499 0.007499 0.013116 0.013116 0.013127 0.013127 0.013508 0.013508 0.013810 0.013810 0.015576 0.015576 0.015599 0.015599 0.016553 0.016800 0.017920 0.017920 0.017931 0.017931 0.017988 0.018403 0.018552 0.018854 0.018854 0.018936 0.018936 0.019260 0.019470 0.019572 0.019749 0.019910 0.019910 0.019945 0.019945 0.019969 0.019977 0.020453 0.020563 0.020597 0.020607 0.020953 0.020953 0.020980 0.020980 0.022541 0.022541 0.022605 0.022605 0.022727 0.022775 0.022812 0.022812 0.022899 0.022919 0.022962 0.022962 0.022985 0.022985 0.023009 0.023009 0.023025 0.023062 0.023062 0.023069 0.023069 0.023072 0.023072 0.023086 0.023086 0.023094 0.023094 0.023098 0.023199 0.023222 0.023222 0.023240 0.023240 0.023260 0.023338 0.023338 0.023359 0.023444 0.023468 0.023468 0.023482 0.023482 0.023544 0.023544 0.023573 0.023573 0.023643 0.023643 0.023722 0.023722 0.023812 0.023812 0.023848 0.023848 0.023952 0.023952 0.023975 0.023975 0.047955 0.096466 0.096466 0.096605 0.096605 0.097465 0.097465 0.097587 0.097587 0.109764 0.109764 0.109901 0.109901 0.121582 0.121582 0.121692 0.121692 0.159951 0.159951 0.159952 0.159952 0.159963 0.159963 0.159966 0.159966 0.159969 0.159969 0.159970 0.159970 0.159975 0.159975 0.159980 0.159980 0.159988 0.159988 0.159993 0.159993 0.159993 0.159993 0.159997 0.159997 0.159998 0.159998 0.160000 0.160000 0.160000 0.160000 0.160000 0.160000 0.160000 0.160000 0.160000 0.160000 0.160000 0.160000 0.160000 0.160000 0.160000 0.160000 0.160000 0.160000 0.174588 0.219265 0.219816 0.219976 0.220000 0.220000 0.220000 0.220000 0.220020 0.224537 0.224537 0.224561 0.224561 0.225652 0.225681 0.226050 0.226050 0.226056 0.226056 0.229666 0.235186 0.235186 0.235195 0.235195 0.241833 0.242454 0.243809 0.244529 0.245167 0.245167 0.245183 0.245183 0.245461 0.246089 0.246271 0.246271 0.246278 0.246278 0.248095 0.248329 0.249963 0.249963 0.249967 0.249967 0.249990 0.249990 0.249991 0.249991 0.249999 0.249999 0.249999 0.249999 0.268293 0.268293 0.268553 0.268553 0.270393 0.270393 0.270680 0.270680 0.340995 0.340995 0.342147 0.342147 0.350405 0.350405 0.350542 0.350542 0.350661 0.350661 0.350699 0.350699 0.350848 0.350848 0.350951 0.350951 0.350956 0.350956 0.351097 0.351097 0.351154 0.351154 0.351174 0.351174 0.351183 0.351183 0.351252 0.351252 0.351356 0.351356 0.351439 0.351439 0.351458 0.351458 0.351530 0.351530 0.352087 0.352087 0.352371 0.352371 0.352448 0.352448 0.352803 0.352803 0.352873 0.352873 0.352907 0.352907 0.364455 0.366715 0.368844 0.371837 0.392821 0.392821 0.394139 0.394139 0.406917 0.407698 0.414218 0.414218 0.414880 0.414880 0.418347 0.423235 0.423940 0.426245 0.426245 0.426254 0.426254 0.426720 0.426720 0.426847 0.426847 0.430438 0.430438 0.433844 0.433961 0.433961 0.437103 0.437140 0.438415 0.442572 0.443389 0.448933 0.448933 0.449312 0.449312 0.452881 0.454871 0.457429 0.457429 0.457806 0.457806 0.458557 0.458557 0.459131 0.459131 0.459500 0.459500 0.461035 0.461035 0.464283 0.464283 0.464319 0.464319 0.466155 0.466155 0.466645 0.466645 0.466956 0.466957 0.466968 0.471774 0.471774 0.472055 0.472055 0.473123 0.473123 0.473448 0.473448 0.475334 0.475334 0.478023 0.478023 0.478703 0.478703 0.480077 0.480077 0.902838 0.902838 0.903482 0.903482 0.904402 0.904402 0.904786 0.904786 Minimum search - taking simple RFO step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00003475 Step Taken. Stepsize is 0.035168 Maximum Tolerance Cnvgd? Gradient 0.001215 0.000300 NO Displacement 0.013859 0.001200 NO Energy change ********* 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.933340 ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 2.2033039487 -2.0995817621 0.7327565179 2 C 1.3923800502 -3.1185285380 1.2760424561 3 C 1.3349050979 -1.1707933261 0.0411497602 4 C 0.0089891635 -1.6890741522 0.1612818627 5 N 0.0652653666 -2.8706086374 0.9087961822 6 C -1.0452942064 -3.3904348879 1.6179312389 7 C -1.9320035228 -2.5060944189 2.2446413621 8 C -3.0208964242 -3.0146687529 2.9372831505 9 C -3.1947013917 -4.4013868008 3.0134786781 10 C -2.3226457499 -5.2901629312 2.4120044444 11 C -1.2437518683 -4.7738319857 1.6948290567 12 H -0.5617714052 -5.4425957374 1.1757659330 13 H -1.7541450129 -1.4359692996 2.1823781522 14 H -2.4815689005 -6.3635847414 2.4786831311 15 C -4.0679297523 -2.2600582154 3.6534602321 16 C -5.0130446630 -3.0896035088 4.2633110064 17 S -4.6445612242 -4.8149633225 3.9703991766 18 C -6.0881483579 -2.5978298442 4.9837635626 19 C -6.2170420219 -1.2129883363 5.0963290236 20 C -4.2101693344 -0.8787141664 3.7688210781 21 C -5.2861940984 -0.3660644422 4.4924570651 22 H -3.4997130726 -0.2012097840 3.2997314095 23 H -6.8061271216 -3.2709020157 5.4461162968 24 H -5.3973479190 0.7121277665 4.5847421457 25 H -7.0484917701 -0.7933778711 5.6577486446 26 O -4.2624762377 -5.4814796267 5.2154812055 27 O -5.6711361216 -5.4196451658 3.1210327950 28 C 1.9069633012 -4.1073546839 2.1097474875 29 C 3.5701818707 -2.0806821180 1.0438683940 30 C 3.2716516501 -4.0808060018 2.3822296851 31 C 4.0948563759 -3.0773634344 1.8578903150 32 H 1.2692802566 -4.8675482507 2.5510731326 33 H 3.6990126982 -4.8499740758 3.0214365539 34 H 4.2094433989 -1.2872964496 0.6682356816 35 H 5.1577001400 -3.0773688460 2.0895647879 36 C -2.1147621512 -2.2170937600 -1.1504747358 37 C -3.1720018588 -1.4382571412 -1.6630306862 38 C -1.1697523825 -1.3178121492 -0.5271688624 39 C -1.7205780630 -0.0038087490 -0.6445184506 40 N -2.9323591275 -0.0988913795 -1.3327423597 41 C -3.5785757339 0.9858510733 -1.9695390666 42 C -4.9747334156 1.0752092985 -1.9236805813 43 C -5.6123448967 2.1272513980 -2.5733950985 44 C -4.8395694533 3.0795346385 -3.2404785311 45 C -3.4560247665 3.0127929396 -3.2868571515 46 C -2.8236504477 1.9509727621 -2.6493776635 47 H -1.7416386294 1.8583457540 -2.6785053478 48 H -5.5417669405 0.3327249032 -1.3672260394 49 H -2.8774544947 3.7623935026 -3.8209368728 50 C -7.0613321364 2.4044258024 -2.6457133474 51 C -7.3558811430 3.5630644557 -3.3696523441 52 S -5.8654881461 4.3390429026 -3.9812764329 53 C -8.6484469993 4.0168806366 -3.5664012811 54 C -9.6904421102 3.2741861878 -3.0097623412 55 C -8.1108373458 1.6713306795 -2.0966680010 56 C -9.4201657401 2.1137155767 -2.2834035485 57 H -7.9177443901 0.7636359602 -1.5288926299 58 H -8.8420868496 4.9222921462 -4.1363203941 59 H -10.2423301862 1.5438265323 -1.8564443931 60 O -5.8067516141 4.2589974710 -5.4406246182 61 O -5.6507681553 5.6286112229 -3.3249818470 62 C -4.1866203560 -1.9918958750 -2.4390963786 63 C -2.0868773811 -3.5925057906 -1.4172462847 64 C -4.1478153933 -3.3637077519 -2.6714992384 65 C -3.1104843351 -4.1567339255 -2.1665245775 66 H -4.9745999330 -1.3805754101 -2.8689706370 67 H -4.9340644547 -3.8218413526 -3.2671280743 68 H -1.2629497034 -4.2045274686 -1.0614032225 69 H -3.1011117825 -5.2243452140 -2.3728102112 70 C -2.2033040528 2.0995815443 0.7327565964 71 C -1.3923801647 3.1185282598 1.2760426605 72 C -1.3349051826 1.1707931311 0.0411498291 73 C -0.0089892506 1.6890739537 0.1612819818 74 N -0.0652654777 2.8706083700 0.9087964019 75 C 1.0452941089 3.3904347560 1.6179313290 76 C 1.9320035524 2.5060943836 2.2446414108 77 C 3.0208964755 3.0146688316 2.9372830794 78 C 3.1947013473 4.4013868965 3.0134785231 79 C 2.3226455754 5.2901629308 2.4120043370 80 C 1.2437516660 4.7738318717 1.6948290724 81 H 0.5617711009 5.4425955489 1.1757659869 82 H 1.7541451121 1.4359692491 2.1823782741 83 H 2.4815686470 6.3635847567 2.4786829586 84 C 4.0679299134 2.2600584040 3.6534601159 85 C 5.0130448211 3.0896037962 4.2633107588 86 S 4.6445612281 4.8149635694 3.9703988859 87 C 6.0881486043 2.5978302481 4.9837632632 88 C 6.2170423616 1.2129887560 5.0963288123 89 C 4.2101695930 0.8787143708 3.7688210439 90 C 5.2861944371 0.3660647634 4.4924569934 91 H 3.4997133297 0.2012099120 3.2997314865 92 H 6.8061273654 3.2709024980 5.4461158874 93 H 5.3973483250 -0.7121274320 4.5847421511 94 H 7.0484921760 0.7933783818 5.6577484033 95 O 4.2624762760 5.4814798878 5.2154809177 96 O 5.6711360062 5.4196454720 3.1210324021 97 C -1.9069634317 4.1073543814 2.1097477044 98 C -3.5701819817 2.0806818900 1.0438684468 99 C -3.2716518089 4.0808057544 2.3822297928 100 C -4.0948565157 3.0773632073 1.8578903525 101 H -1.2692803911 4.8675479140 2.5510734129 102 H -3.6990128834 4.8499738411 3.0214366285 103 H -4.2094435106 1.2872962535 0.6682356706 104 H -5.1577002959 3.0773686364 2.0895647514 105 C 2.1147620880 2.2170936526 -1.1504745270 106 C 3.1720018046 1.4382570751 -1.6630305220 107 C 1.1697523027 1.3178119943 -0.5271687529 108 C 1.7205779857 0.0038086029 -0.6445184431 109 N 2.9323590689 0.0988912875 -1.3327423020 110 C 3.5785757011 -0.9858511196 -1.9695390553 111 C 4.9747333794 -1.0752093619 -1.9236805004 112 C 5.6123448861 -2.1272514195 -2.5733950595 113 C 4.8395694719 -3.0795346088 -3.2404785992 114 C 3.4560247875 -3.0127928951 -3.2868572862 115 C 2.8236504434 -1.9509727586 -2.6493777569 116 H 1.7416386265 -1.8583457485 -2.6785054813 117 H 5.5417668814 -0.3327250115 -1.3672258759 118 H 2.8774545351 -3.7623934240 -3.8209370766 119 C 7.0613321277 -2.4044258252 -2.6457132532 120 C 7.3558811669 -3.5630644284 -3.3696523189 121 S 5.8654882000 -4.3390427986 -3.9812765789 122 C 8.6484470301 -4.0168806072 -3.5664012115 123 C 9.6904421162 -3.2741862128 -3.0097621514 124 C 8.1108373127 -1.6713307539 -2.0966677928 125 C 9.4201657142 -2.1137156500 -2.2834032935 126 H 7.9177443336 -0.7636360680 -1.5288923758 127 H 8.8420869048 -4.9222920852 -4.1363203667 128 H 10.2423301390 -1.5438266448 -1.8564440452 129 O 5.8067517492 -4.2589971599 -5.4406247576 130 O 5.6507681638 -5.6286112091 -3.3249821874 131 C 4.1866203439 1.9918958685 -2.4390961179 132 C 2.0868773849 3.5925057223 -1.4172458809 133 C 4.1478153820 3.3637077641 -2.6714988712 134 C 3.1104843497 4.1567339097 -2.1665241186 135 H 4.9745999262 1.3805754345 -2.8689704094 136 H 4.9340644644 3.8218414156 -3.2671276406 137 H 1.2629496778 4.2045273702 -1.0614028356 138 H 3.1011118407 5.2243452261 -2.3728096104 139 H -10.7183362151 3.6023217852 -3.1445185293 140 H 10.7183362240 -3.6023218199 -3.1445182918 ---------------------------------------------------------------- Nuclear Repulsion Energy = 18844.35824483 hartrees There are 340 alpha and 340 beta electrons Nucleus-field energy = 0.0000000435 hartrees Requested basis set is 6-31G(d) There are 476 shells and 1544 basis functions A cutoff of 1.0D-11 yielded 28520 shell pairs There are 321424 function pairs Smallest overlap matrix eigenvalue = 1.66E-04 Guess MOs from SCF MO coefficient file ----------------------------------------------------------------------- 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 A restricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-08 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -5483.6452324148 7.02e-05 2 -5483.6480136525 1.26e-05 3 -5483.6481402251 5.51e-06 4 -5483.6481470569 3.54e-06 5 -5483.6481508138 9.85e-07 6 -5483.6481510938 3.17e-07 7 -5483.6481511272 1.16e-07 8 -5483.6481511300 4.93e-08 9 -5483.6481511283 1.75e-08 10 -5483.6481511279 5.78e-09 Convergence criterion met --------------------------------------- SCF time: CPU 2707.19s wall 200.00s SCF energy in the final basis set = -5483.6481511279 Total energy in the final basis set = -5483.6481511279 CIS/TDDFT memory preview: -------------------------- NOV = NOa*NVa + NOb*NVb = 818720 NRoots = 2, max iter = 300, max vectors = 600 Size of each subspace vector: 6.25 Mb Davidson algorithm may add up to 2 x NOV x NRoots (= 25.0 Mb) per iteration Max memory = 7495.6 Mb (worst case scenario) Currently available memory = 5000.0 Mb In case of problems: (a) increase memory (MEM_TOTAL = 7496 can hold 600 subspace vectors), or (b) request fewer states (CIS_N_ROOTS = 1 will fit in current MEM_TOTAL), or (c) reduce MAX_CIS_SUBSPACE (= 400 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 CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 2 0.000129 0.000089 2 0 2 0.000063 0.000034 3 0 2 0.000033 0.000019 4 0 2 0.000018 0.000012 5 0 2 0.000013 0.000009 6 0 2 0.000011 0.000010 7 1 1 0.000007 0.000006 8 1 1 0.000005 0.000005 9 1 1 0.000004 0.000004 10 1 1 0.000003 0.000002 11 1 1 0.000002 0.000002 12 1 1 0.000002 0.000001 13 1 1 0.000002 0.000001 14 1 1 0.000002 0.000002 15 1 1 0.000002 0.000002 16 1 1 0.000002 0.000001 17 1 1 0.000001 0.000001 18 2 0 0.000001 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 2.0828 Total energy for state 1: -5483.57160962 au Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y -0.0056 Z Strength : 0.0000016213 D( 340) --> V( 1) amplitude = 0.9564 Excited state 2: excitation energy (eV) = 3.3229 Total energy for state 2: -5483.52603580 au Multiplicity: Singlet Trans. Mom.: 0.3340 X -0.5238 Y 0.0000 Z Strength : 0.0314159675 D( 338) --> V( 1) amplitude = -0.2881 D( 340) --> V( 2) amplitude = 0.8335 D( 340) --> V( 4) amplitude = -0.3108 --------------------------------------------------- Calculating Relaxed Density --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 2 0.000099 0.000059 2 0 2 0.000040 0.000022 3 0 2 0.000018 0.000009 4 0 2 0.000008 0.000004 5 0 2 0.000004 0.000002 6 2 0 0.000000 0.000000 Roots Converged --------------------------------------------------- SETman timing summary (seconds) CPU time 26246.04s System time 0.01s Wall time 2261.76s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -89.1233 -89.1233 -89.1226 -89.1226 -19.1940 -19.1940 -19.1939 -19.1939 -19.1932 -19.1932 -19.1931 -19.1931 -14.4631 -14.4631 -14.4623 -14.4623 -10.3129 -10.3129 -10.3120 -10.3120 -10.3000 -10.3000 -10.2998 -10.2998 -10.2868 -10.2868 -10.2854 -10.2854 -10.2843 -10.2843 -10.2832 -10.2832 -10.2828 -10.2828 -10.2822 -10.2822 -10.2816 -10.2816 -10.2812 -10.2812 -10.2803 -10.2803 -10.2796 -10.2796 -10.2757 -10.2757 -10.2751 -10.2751 -10.2733 -10.2733 -10.2709 -10.2709 -10.2700 -10.2700 -10.2698 -10.2698 -10.2693 -10.2693 -10.2688 -10.2688 -10.2683 -10.2683 -10.2664 -10.2664 -10.2649 -10.2649 -10.2647 -10.2647 -10.2638 -10.2638 -10.2631 -10.2631 -10.2600 -10.2600 -10.2579 -10.2579 -10.2554 -10.2554 -10.2516 -10.2516 -10.2502 -10.2502 -10.2480 -10.2480 -10.2478 -10.2478 -10.2459 -10.2459 -10.2438 -10.2438 -10.2437 -10.2437 -10.2425 -10.2425 -10.2389 -10.2389 -8.1878 -8.1878 -8.1871 -8.1871 -6.1417 -6.1417 -6.1415 -6.1415 -6.1413 -6.1413 -6.1410 -6.1410 -6.1408 -6.1408 -6.1406 -6.1406 -1.1751 -1.1751 -1.1742 -1.1742 -1.0929 -1.0877 -1.0874 -1.0831 -1.0673 -1.0673 -1.0664 -1.0664 -0.9888 -0.9887 -0.9870 -0.9870 -0.9577 -0.9570 -0.9565 -0.9560 -0.9366 -0.9347 -0.9329 -0.9292 -0.9220 -0.9040 -0.9032 -0.8975 -0.8881 -0.8827 -0.8791 -0.8732 -0.8661 -0.8654 -0.8635 -0.8623 -0.8498 -0.8486 -0.8462 -0.8438 -0.8312 -0.8311 -0.8243 -0.8240 -0.8233 -0.8217 -0.8216 -0.8184 -0.8117 -0.8058 -0.8040 -0.7896 -0.7696 -0.7686 -0.7676 -0.7596 -0.7407 -0.7344 -0.7343 -0.7336 -0.7301 -0.7238 -0.7211 -0.7196 -0.6996 -0.6935 -0.6934 -0.6919 -0.6847 -0.6834 -0.6814 -0.6810 -0.6757 -0.6747 -0.6739 -0.6732 -0.6725 -0.6655 -0.6639 -0.6632 -0.6487 -0.6474 -0.6464 -0.6320 -0.6196 -0.6183 -0.6162 -0.6107 -0.6058 -0.6058 -0.6044 -0.6042 -0.5920 -0.5917 -0.5862 -0.5855 -0.5794 -0.5776 -0.5738 -0.5700 -0.5690 -0.5660 -0.5614 -0.5579 -0.5555 -0.5553 -0.5549 -0.5538 -0.5499 -0.5429 -0.5426 -0.5417 -0.5362 -0.5343 -0.5336 -0.5315 -0.5280 -0.5279 -0.5258 -0.5255 -0.5254 -0.5249 -0.5244 -0.5240 -0.5235 -0.5232 -0.5206 -0.5204 -0.5176 -0.5171 -0.5163 -0.5161 -0.5146 -0.5145 -0.5134 -0.5132 -0.5100 -0.5083 -0.5082 -0.5071 -0.5030 -0.4974 -0.4966 -0.4958 -0.4912 -0.4904 -0.4887 -0.4883 -0.4828 -0.4814 -0.4812 -0.4805 -0.4736 -0.4693 -0.4688 -0.4684 -0.4628 -0.4618 -0.4611 -0.4604 -0.4580 -0.4573 -0.4564 -0.4538 -0.4444 -0.4440 -0.4425 -0.4420 -0.4369 -0.4360 -0.4355 -0.4342 -0.4340 -0.4327 -0.4306 -0.4304 -0.4229 -0.4179 -0.4162 -0.4157 -0.4144 -0.4126 -0.4124 -0.4097 -0.3926 -0.3911 -0.3901 -0.3891 -0.3891 -0.3884 -0.3884 -0.3883 -0.3871 -0.3866 -0.3850 -0.3822 -0.3730 -0.3730 -0.3719 -0.3719 -0.3668 -0.3643 -0.3615 -0.3536 -0.3535 -0.3527 -0.3526 -0.3499 -0.3390 -0.3362 -0.3356 -0.3344 -0.3339 -0.3338 -0.3320 -0.3312 -0.3138 -0.3126 -0.3116 -0.3099 -0.3098 -0.3046 -0.3037 -0.3029 -0.2887 -0.2740 -0.2737 -0.2347 -- Virtual -- -0.0489 -0.0307 -0.0287 -0.0275 -0.0239 -0.0115 -0.0082 -0.0073 -0.0060 0.0122 0.0139 0.0191 0.0200 0.0201 0.0240 0.0241 0.0496 0.0502 0.0510 0.0510 0.0579 0.0580 0.0609 0.0613 0.0649 0.0965 0.0971 0.1027 0.1043 0.1046 0.1058 0.1106 0.1123 0.1131 0.1144 0.1170 0.1174 0.1211 0.1226 0.1257 0.1372 0.1388 0.1407 0.1414 0.1422 0.1430 0.1444 0.1476 0.1515 0.1519 0.1525 0.1544 0.1650 0.1658 0.1666 0.1666 0.1760 0.1769 0.1808 0.1816 0.1843 0.1894 0.1925 0.1941 0.1955 0.1958 0.1989 0.1993 0.2018 0.2053 0.2064 0.2089 0.2114 0.2115 0.2143 0.2154 0.2155 0.2162 0.2167 0.2202 0.2223 0.2237 0.2247 0.2255 0.2260 0.2270 0.2286 0.2312 0.2343 0.2349 0.2367 0.2404 0.2408 0.2412 0.2445 0.2463 0.2464 0.2471 0.2482 0.2482 0.2512 0.2515 0.2570 0.2601 0.2632 0.2659 0.2707 0.2718 0.2740 0.2794 0.2797 0.2823 0.2841 0.2865 0.2876 0.2887 0.2910 0.2945 0.2958 0.2988 0.2992 0.3021 0.3062 0.3108 0.3149 0.3172 0.3189 0.3230 0.3238 0.3300 0.3311 0.3320 0.3331 0.3349 0.3364 0.3370 0.3406 0.3409 0.3470 0.3497 0.3582 0.3596 0.3603 0.3626 0.3648 0.3671 0.3676 0.3712 0.3728 0.3731 0.3752 0.3786 0.3824 0.3862 0.3882 0.3905 0.3992 0.4020 0.4043 0.4067 0.4088 0.4125 0.4144 0.4158 0.4178 0.4210 0.4218 0.4250 0.4251 0.4261 0.4273 0.4301 0.4305 0.4337 0.4455 0.4456 0.4532 0.4604 0.4604 0.4610 0.4613 0.4632 0.4636 0.4680 0.4709 0.4754 0.4769 0.4784 0.4788 0.4831 0.4887 0.4906 0.4919 0.5010 0.5030 0.5068 0.5102 0.5106 0.5138 0.5209 0.5266 0.5434 0.5437 0.5457 0.5489 0.5513 0.5530 0.5552 0.5557 0.5617 0.5634 0.5641 0.5651 0.5655 0.5664 0.5685 0.5699 0.5704 0.5719 0.5746 0.5757 0.5783 0.5801 0.5805 0.5813 0.5823 0.5831 0.5835 0.5897 0.5900 0.5912 0.5916 0.5925 0.5936 0.5947 0.5950 0.5958 0.5979 0.5986 0.5992 0.5996 0.6004 0.6015 0.6028 0.6039 0.6045 0.6069 0.6085 0.6090 0.6097 0.6114 0.6162 0.6163 0.6184 0.6213 0.6213 0.6223 0.6235 0.6270 0.6279 0.6279 0.6285 0.6302 0.6316 0.6351 0.6363 0.6363 0.6392 0.6406 0.6410 0.6412 0.6418 0.6422 0.6449 0.6453 0.6462 0.6468 0.6475 0.6483 0.6486 0.6493 0.6506 0.6511 0.6513 0.6546 0.6589 0.6616 0.6620 0.6635 0.6640 0.6646 0.6656 0.6677 0.6684 0.6688 0.6700 0.6701 0.6709 0.6711 0.6749 0.6767 0.6785 0.6787 0.6794 0.6805 0.6816 0.6837 0.6870 0.6891 0.6913 0.6923 0.6933 0.6941 0.6982 0.6993 0.7014 0.7040 0.7057 0.7071 0.7098 0.7202 0.7226 0.7265 0.7277 0.7295 0.7403 0.7423 0.7436 0.7443 0.7477 0.7490 0.7515 0.7516 0.7673 0.7676 0.7745 0.7757 0.7762 0.7794 0.7821 0.7838 0.7918 0.7996 0.8023 0.8027 0.8075 0.8099 0.8134 0.8147 0.8185 0.8211 0.8215 0.8237 0.8258 0.8266 0.8275 0.8275 0.8321 0.8387 0.8438 0.8462 0.8518 0.8520 0.8521 0.8538 0.8566 0.8572 0.8584 0.8584 0.8599 0.8604 0.8614 0.8619 0.8637 0.8645 0.8657 0.8720 0.8732 0.8755 0.8776 0.8776 0.8806 0.8834 0.8861 0.8867 0.8871 0.8882 0.8908 0.8913 0.8938 0.8951 0.8968 0.8986 0.8994 0.9028 0.9036 0.9057 0.9085 0.9105 0.9116 0.9138 0.9154 0.9159 0.9173 0.9181 0.9189 0.9202 0.9232 0.9251 0.9260 0.9267 0.9281 0.9311 0.9313 0.9335 0.9350 0.9370 0.9389 0.9396 0.9413 0.9417 0.9433 0.9438 0.9449 0.9454 0.9473 0.9478 0.9521 0.9534 0.9535 0.9540 0.9580 0.9597 0.9656 0.9672 0.9702 0.9709 0.9754 0.9778 0.9793 0.9820 0.9831 0.9859 0.9890 0.9909 0.9919 0.9923 0.9945 0.9960 1.0001 1.0049 1.0102 1.0130 1.0163 1.0182 1.0189 1.0202 1.0230 1.0246 1.0290 1.0311 1.0345 1.0391 1.0424 1.0435 1.0436 1.0474 1.0486 1.0508 1.0534 1.0538 1.0559 1.0571 1.0597 1.0630 1.0662 1.0673 1.0687 1.0733 1.0758 1.0765 1.0772 1.0784 1.0817 1.0818 1.0846 1.0864 1.0873 1.0883 1.0914 1.0931 1.0992 1.1023 1.1028 1.1036 1.1046 1.1049 1.1052 1.1060 1.1092 1.1101 1.1161 1.1191 1.1213 1.1234 1.1256 1.1292 1.1334 1.1380 1.1389 1.1431 1.1489 1.1503 1.1619 1.1637 1.1663 1.1676 1.1690 1.1762 1.1791 1.1829 1.1863 1.1894 1.1911 1.1915 1.1937 1.1979 1.2006 1.2018 1.2034 1.2125 1.2143 1.2223 1.2251 1.2270 1.2315 1.2341 1.2363 1.2371 1.2380 1.2404 1.2430 1.2470 1.2475 1.2503 1.2525 1.2547 1.2592 1.2614 1.2638 1.2648 1.2668 1.2706 1.2723 1.2745 1.2749 1.2782 1.2833 1.2871 1.2887 1.2955 1.2957 1.2975 1.3001 1.3035 1.3057 1.3113 1.3171 1.3204 1.3210 1.3239 1.3259 1.3278 1.3288 1.3293 1.3294 1.3303 1.3308 1.3324 1.3327 1.3377 1.3415 1.3508 1.3543 1.3617 1.3704 1.3738 1.3763 1.3776 1.3797 1.3812 1.3917 1.4001 1.4017 1.4108 1.4145 1.4154 1.4217 1.4220 1.4231 1.4272 1.4278 1.4318 1.4322 1.4381 1.4390 1.4435 1.4449 1.4481 1.4534 1.4543 1.4575 1.4604 1.4608 1.4643 1.4656 1.4674 1.4688 1.4693 1.4752 1.4775 1.4792 1.4833 1.4852 1.4863 1.4873 1.4888 1.4922 1.4945 1.4949 1.4985 1.4989 1.4992 1.5001 1.5017 1.5032 1.5060 1.5068 1.5090 1.5094 1.5108 1.5135 1.5155 1.5159 1.5165 1.5180 1.5193 1.5196 1.5220 1.5235 1.5272 1.5290 1.5305 1.5373 1.5387 1.5393 1.5425 1.5442 1.5458 1.5483 1.5484 1.5516 1.5525 1.5533 1.5549 1.5582 1.5636 1.5681 1.5808 1.5895 1.5911 1.5935 1.5949 1.5980 1.6073 1.6092 1.6152 1.6256 1.6274 1.6321 1.6398 1.6453 1.6458 1.6518 1.6671 1.6717 1.6855 1.6944 1.6948 1.6985 1.6989 1.7105 1.7240 1.7344 1.7364 1.7396 1.7401 1.7402 1.7405 1.7459 1.7475 1.7562 1.7650 1.7718 1.7743 1.7760 1.7807 1.7853 1.7915 1.7946 1.7974 1.8003 1.8026 1.8034 1.8041 1.8049 1.8084 1.8094 1.8183 1.8263 1.8281 1.8305 1.8338 1.8350 1.8400 1.8405 1.8416 1.8448 1.8460 1.8505 1.8509 1.8568 1.8582 1.8582 1.8589 1.8589 1.8613 1.8648 1.8669 1.8675 1.8683 1.8693 1.8695 1.8707 1.8718 1.8726 1.8733 1.8797 1.8816 1.8821 1.8847 1.8864 1.8880 1.8888 1.8903 1.8979 1.8989 1.9010 1.9031 1.9047 1.9061 1.9065 1.9083 1.9099 1.9119 1.9210 1.9229 1.9271 1.9301 1.9304 1.9324 1.9347 1.9356 1.9428 1.9452 1.9584 1.9605 1.9626 1.9648 1.9653 1.9655 1.9708 1.9729 1.9743 1.9751 1.9756 1.9777 1.9780 1.9880 1.9891 1.9897 1.9912 1.9941 1.9946 1.9981 2.0030 2.0031 2.0059 2.0062 2.0077 2.0085 2.0092 2.0115 2.0132 2.0161 2.0223 2.0248 2.0253 2.0288 2.0301 2.0340 2.0436 2.0516 2.0576 2.0630 2.0775 2.0870 2.0890 2.0902 2.0922 2.0926 2.0939 2.0951 2.0951 2.0977 2.1047 2.1067 2.1088 2.1127 2.1138 2.1164 2.1166 2.1196 2.1219 2.1270 2.1281 2.1317 2.1333 2.1350 2.1370 2.1405 2.1430 2.1457 2.1467 2.1500 2.1514 2.1523 2.1577 2.1591 2.1668 2.1674 2.1705 2.1765 2.1770 2.1790 2.1794 2.1813 2.1867 2.1870 2.1882 2.1911 2.1927 2.1959 2.1969 2.1977 2.1994 2.2008 2.2065 2.2084 2.2162 2.2171 2.2188 2.2194 2.2203 2.2231 2.2272 2.2305 2.2328 2.2346 2.2370 2.2397 2.2429 2.2441 2.2462 2.2501 2.2559 2.2571 2.2579 2.2589 2.2640 2.2650 2.2678 2.2684 2.2692 2.2706 2.2791 2.2812 2.2888 2.2900 2.2926 2.2964 2.2972 2.2987 2.3027 2.3091 2.3132 2.3138 2.3145 2.3170 2.3206 2.3218 2.3239 2.3319 2.3320 2.3359 2.3386 2.3406 2.3417 2.3443 2.3482 2.3522 2.3529 2.3532 2.3534 2.3550 2.3584 2.3597 2.3604 2.3624 2.3641 2.3721 2.3761 2.3811 2.3937 2.4021 2.4035 2.4081 2.4137 2.4210 2.4279 2.4306 2.4420 2.4468 2.4640 2.4707 2.4781 2.4875 2.4923 2.4926 2.5013 2.5071 2.5130 2.5135 2.5202 2.5256 2.5273 2.5310 2.5435 2.5476 2.5538 2.5614 2.5672 2.5717 2.5732 2.5814 2.5824 2.5874 2.5891 2.5903 2.5994 2.6032 2.6050 2.6126 2.6160 2.6236 2.6301 2.6346 2.6356 2.6363 2.6373 2.6410 2.6451 2.6506 2.6513 2.6650 2.6736 2.6753 2.6774 2.6840 2.6860 2.6873 2.6909 2.6945 2.6978 2.7016 2.7035 2.7058 2.7068 2.7095 2.7108 2.7138 2.7149 2.7194 2.7195 2.7258 2.7295 2.7317 2.7375 2.7384 2.7419 2.7458 2.7464 2.7534 2.7604 2.7624 2.7634 2.7656 2.7671 2.7751 2.7762 2.7791 2.7809 2.7920 2.7961 2.8010 2.8028 2.8060 2.8101 2.8116 2.8118 2.8159 2.8207 2.8252 2.8260 2.8293 2.8353 2.8388 2.8397 2.8400 2.8437 2.8532 2.8538 2.8567 2.8646 2.8720 2.8772 2.8782 2.8811 2.8817 2.8819 2.8820 2.8820 2.8913 2.8966 2.9011 2.9018 2.9186 2.9230 2.9286 2.9335 2.9421 2.9489 2.9571 2.9599 2.9599 2.9782 2.9799 2.9832 2.9936 3.0172 3.0179 3.0245 3.0459 3.0480 3.0488 3.0500 3.0637 3.0754 3.0838 3.1024 3.1199 3.1877 3.1929 3.1978 3.2160 3.2167 3.2260 3.2914 3.2918 3.2984 3.3001 3.3252 3.3367 3.3552 3.3604 3.3815 3.3899 3.3974 3.4027 3.4587 3.5021 3.5035 3.5051 3.5117 3.5126 3.5196 3.5228 3.5907 3.9722 3.9724 3.9738 3.9738 3.9959 3.9962 3.9965 3.9969 4.0514 4.0514 4.0523 4.0523 4.1304 4.1309 4.1329 4.1331 4.1378 4.1389 4.1399 4.1402 4.1513 4.1536 4.1550 4.1550 4.1555 4.1566 4.1595 4.1599 4.1626 4.1663 4.1704 4.1734 4.1977 4.1992 4.2000 4.2099 4.2144 4.2153 4.2213 4.2225 4.2244 4.2437 4.2486 4.2557 4.2591 4.2884 4.2914 4.2970 4.3025 4.3119 4.3121 4.3186 4.3471 4.3521 4.3568 4.3616 4.3724 4.3794 4.3904 4.3951 4.3963 4.4018 4.4148 4.4184 4.4402 4.4603 4.4675 4.4712 4.4786 4.4833 4.4846 4.4856 4.4882 4.5019 4.5074 4.5080 4.5476 4.5570 4.5584 4.5669 4.6632 4.6933 4.7027 4.7167 4.7254 4.7276 4.7364 4.7774 4.8488 4.8493 4.8542 4.8543 4.8838 4.8891 4.8938 4.9799 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.068119 2 C 0.294889 3 C -0.073294 4 C 0.246369 5 N -0.727716 6 C 0.241464 7 C -0.177930 8 C 0.085665 9 C -0.256877 10 C -0.203804 11 C -0.183379 12 H 0.200353 13 H 0.207724 14 H 0.214421 15 C 0.101842 16 C -0.265912 17 S 1.204554 18 C -0.192108 19 C -0.152254 20 C -0.184446 21 C -0.178925 22 H 0.198536 23 H 0.210364 24 H 0.186352 25 H 0.186255 26 O -0.497321 27 O -0.497694 28 C -0.187114 29 C -0.213835 30 C -0.185059 31 C -0.183258 32 H 0.184436 33 H 0.174236 34 H 0.172080 35 H 0.167697 36 C 0.063204 37 C 0.300290 38 C -0.069187 39 C 0.261490 40 N -0.740710 41 C 0.248302 42 C -0.225336 43 C 0.094687 44 C -0.259221 45 C -0.204285 46 C -0.147284 47 H 0.209754 48 H 0.200022 49 H 0.216022 50 C 0.103850 51 C -0.265489 52 S 1.205515 53 C -0.190554 54 C -0.151887 55 C -0.180991 56 C -0.174313 57 H 0.183003 58 H 0.211985 59 H 0.186818 60 O -0.495897 61 O -0.496833 62 C -0.188717 63 C -0.205695 64 C -0.183950 65 C -0.176914 66 H 0.181977 67 H 0.173780 68 H 0.172010 69 H 0.171670 70 C 0.068119 71 C 0.294889 72 C -0.073294 73 C 0.246369 74 N -0.727716 75 C 0.241464 76 C -0.177930 77 C 0.085665 78 C -0.256877 79 C -0.203804 80 C -0.183379 81 H 0.200353 82 H 0.207724 83 H 0.214421 84 C 0.101842 85 C -0.265912 86 S 1.204554 87 C -0.192108 88 C -0.152254 89 C -0.184446 90 C -0.178925 91 H 0.198536 92 H 0.210364 93 H 0.186352 94 H 0.186255 95 O -0.497321 96 O -0.497694 97 C -0.187114 98 C -0.213835 99 C -0.185059 100 C -0.183258 101 H 0.184436 102 H 0.174236 103 H 0.172080 104 H 0.167697 105 C 0.063204 106 C 0.300290 107 C -0.069187 108 C 0.261490 109 N -0.740710 110 C 0.248302 111 C -0.225336 112 C 0.094687 113 C -0.259221 114 C -0.204285 115 C -0.147284 116 H 0.209754 117 H 0.200022 118 H 0.216022 119 C 0.103850 120 C -0.265489 121 S 1.205515 122 C -0.190554 123 C -0.151887 124 C -0.180991 125 C -0.174313 126 H 0.183003 127 H 0.211985 128 H 0.186818 129 O -0.495897 130 O -0.496833 131 C -0.188717 132 C -0.205695 133 C -0.183950 134 C -0.176914 135 H 0.181977 136 H 0.173780 137 H 0.172010 138 H 0.171670 139 H 0.188460 140 H 0.188460 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0000 Z 2.6149 Tot 2.6149 Quadrupole Moments (Debye-Ang) XX -475.1317 XY -33.1428 YY -643.8114 XZ 0.0000 YZ 0.0000 ZZ -623.8791 Octopole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY -0.0000 YYY -0.0001 XXZ -46.2718 XYZ -447.9485 YYZ -129.0445 XZZ -0.0000 YZZ 0.0000 ZZZ 50.1552 Hexadecapole Moments (Debye-Ang^3) XXXX -60524.6399 XXXY -970.5882 XXYY -21356.5508 XYYY 2786.5397 YYYY -39566.7075 XXXZ 0.0007 XXYZ 0.0000 XYYZ 0.0001 YYYZ -0.0002 XXZZ -17422.4893 XYZZ 1050.8482 YYZZ -13628.0820 XZZZ 0.0002 YZZZ -0.0001 ZZZZ -33034.2752 ----------------------------------------------------------------- Calculating analytic gradient of the CIS energy CIS relaxed dipole moment 1 1 0.0000001 2 -0.0000001 3 0.9241710 Magnitude: 0.924 au 2.349 Debye CIS 1 State Energy is -5483.5716096246 Gradient of the state energy (including CIS Excitation Energy) 1 2 3 4 5 6 1 -0.0000089 -0.0000410 -0.0000584 0.0001094 0.0001075 -0.0000718 2 0.0000588 0.0000164 -0.0001114 0.0001886 -0.0001603 -0.0000859 3 0.0000678 -0.0000385 0.0000002 -0.0000155 0.0000616 -0.0000582 7 8 9 10 11 12 1 -0.0001187 0.0000168 -0.0000153 -0.0000196 0.0000421 -0.0000157 2 0.0000377 0.0000117 -0.0000705 0.0000341 0.0000472 -0.0000053 3 0.0001336 0.0000269 0.0000221 -0.0000088 -0.0000077 -0.0000124 13 14 15 16 17 18 1 -0.0000027 0.0000088 -0.0000102 -0.0000007 0.0000515 -0.0000168 2 -0.0000293 0.0000027 -0.0000259 -0.0000075 -0.0000030 0.0000126 3 0.0000741 0.0000074 0.0000246 0.0000192 -0.0000321 0.0000024 19 20 21 22 23 24 1 -0.0000016 0.0000510 -0.0000266 -0.0000136 -0.0000043 0.0000482 2 -0.0000046 -0.0000084 -0.0000161 -0.0000143 -0.0000003 0.0000130 3 0.0000029 -0.0000409 0.0000068 0.0000740 0.0000018 -0.0000181 25 26 27 28 29 30 1 -0.0000035 -0.0000113 -0.0000299 -0.0000217 -0.0000010 0.0000214 2 -0.0000065 -0.0000028 -0.0000147 -0.0000163 0.0000336 -0.0000162 3 0.0000061 0.0000161 -0.0000092 -0.0000587 -0.0000853 0.0000347 31 32 33 34 35 36 1 -0.0000089 -0.0000025 -0.0000003 -0.0000028 0.0000323 0.0000163 2 -0.0000512 0.0000084 0.0000052 -0.0000253 -0.0000311 0.0000565 3 0.0000700 -0.0000025 0.0000013 0.0000040 -0.0000360 -0.0000152 37 38 39 40 41 42 1 0.0000247 0.0000565 -0.0001465 0.0000546 0.0000018 -0.0000160 2 -0.0000114 -0.0000232 -0.0000444 -0.0001026 0.0000705 -0.0000133 3 0.0000442 -0.0002418 -0.0000321 -0.0000897 0.0000691 0.0000046 43 44 45 46 47 48 1 -0.0000019 0.0000042 0.0000046 -0.0000030 0.0000102 0.0000018 2 0.0000063 -0.0000025 0.0000297 -0.0000282 -0.0000105 -0.0000505 3 -0.0000254 -0.0000192 0.0000006 -0.0000238 0.0000033 -0.0000322 49 50 51 52 53 54 1 -0.0000030 -0.0000050 0.0000022 -0.0000164 -0.0000009 0.0000003 2 -0.0000020 0.0000070 -0.0000093 0.0000059 0.0000016 -0.0000073 3 -0.0000025 -0.0000054 -0.0000260 0.0000090 0.0000102 -0.0000013 55 56 57 58 59 60 1 0.0000025 -0.0000087 -0.0000013 -0.0000076 -0.0000007 0.0000050 2 -0.0000067 0.0000083 -0.0000025 0.0000019 -0.0000013 -0.0000051 3 0.0000068 0.0000123 -0.0000090 0.0000017 -0.0000007 0.0000079 61 62 63 64 65 66 1 0.0000029 -0.0000044 0.0000050 -0.0000044 0.0000115 -0.0000156 2 -0.0000100 0.0000415 -0.0000110 0.0000074 0.0000001 0.0000435 3 -0.0000021 0.0000024 0.0000324 0.0000034 0.0000172 0.0000121 67 68 69 70 71 72 1 0.0000038 0.0000303 0.0000000 0.0000089 0.0000410 0.0000584 2 -0.0000025 -0.0000265 0.0000005 -0.0000588 -0.0000164 0.0001114 3 -0.0000000 0.0000566 -0.0000009 0.0000678 -0.0000385 0.0000002 73 74 75 76 77 78 1 -0.0001094 -0.0001075 0.0000718 0.0001187 -0.0000168 0.0000153 2 -0.0001886 0.0001603 0.0000859 -0.0000377 -0.0000117 0.0000705 3 -0.0000155 0.0000616 -0.0000582 0.0001336 0.0000269 0.0000221 79 80 81 82 83 84 1 0.0000196 -0.0000421 0.0000157 0.0000027 -0.0000088 0.0000102 2 -0.0000341 -0.0000472 0.0000053 0.0000293 -0.0000027 0.0000259 3 -0.0000088 -0.0000077 -0.0000124 0.0000741 0.0000074 0.0000246 85 86 87 88 89 90 1 0.0000007 -0.0000515 0.0000168 0.0000016 -0.0000510 0.0000266 2 0.0000074 0.0000030 -0.0000126 0.0000046 0.0000084 0.0000161 3 0.0000192 -0.0000321 0.0000024 0.0000029 -0.0000409 0.0000068 91 92 93 94 95 96 1 0.0000136 0.0000043 -0.0000482 0.0000035 0.0000113 0.0000299 2 0.0000143 0.0000003 -0.0000130 0.0000065 0.0000028 0.0000147 3 0.0000740 0.0000018 -0.0000181 0.0000061 0.0000161 -0.0000092 97 98 99 100 101 102 1 0.0000217 0.0000010 -0.0000214 0.0000089 0.0000025 0.0000003 2 0.0000163 -0.0000336 0.0000162 0.0000512 -0.0000084 -0.0000052 3 -0.0000587 -0.0000853 0.0000347 0.0000700 -0.0000025 0.0000013 103 104 105 106 107 108 1 0.0000028 -0.0000323 -0.0000163 -0.0000247 -0.0000565 0.0001465 2 0.0000253 0.0000311 -0.0000565 0.0000114 0.0000232 0.0000444 3 0.0000040 -0.0000360 -0.0000152 0.0000442 -0.0002418 -0.0000321 109 110 111 112 113 114 1 -0.0000546 -0.0000018 0.0000160 0.0000019 -0.0000042 -0.0000046 2 0.0001026 -0.0000705 0.0000133 -0.0000063 0.0000025 -0.0000297 3 -0.0000897 0.0000691 0.0000046 -0.0000254 -0.0000192 0.0000006 115 116 117 118 119 120 1 0.0000030 -0.0000102 -0.0000018 0.0000030 0.0000050 -0.0000022 2 0.0000282 0.0000105 0.0000505 0.0000020 -0.0000070 0.0000093 3 -0.0000238 0.0000033 -0.0000322 -0.0000024 -0.0000054 -0.0000260 121 122 123 124 125 126 1 0.0000164 0.0000009 -0.0000003 -0.0000025 0.0000087 0.0000013 2 -0.0000059 -0.0000016 0.0000073 0.0000067 -0.0000083 0.0000025 3 0.0000090 0.0000102 -0.0000013 0.0000068 0.0000123 -0.0000090 127 128 129 130 131 132 1 0.0000076 0.0000007 -0.0000050 -0.0000029 0.0000044 -0.0000050 2 -0.0000019 0.0000013 0.0000051 0.0000100 -0.0000415 0.0000110 3 0.0000017 -0.0000007 0.0000079 -0.0000021 0.0000024 0.0000324 133 134 135 136 137 138 1 0.0000044 -0.0000115 0.0000156 -0.0000038 -0.0000303 -0.0000000 2 -0.0000074 -0.0000001 -0.0000435 0.0000025 0.0000265 -0.0000005 3 0.0000034 0.0000172 0.0000121 -0.0000000 0.0000566 -0.0000009 139 140 1 -0.0000009 0.0000009 2 -0.0000017 0.0000017 3 -0.0000003 -0.0000003 Gradient time: CPU 9650.19 s wall 865.23 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 140 1164 0 0 0 0 0 0 Cartesian Hessian Update Hessian updated using BFGS update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 2 Coordinates (Angstroms) ATOM X Y Z 1 C 2.2033039487 -2.0995817621 0.7327565179 2 C 1.3923800502 -3.1185285380 1.2760424561 3 C 1.3349050979 -1.1707933261 0.0411497602 4 C 0.0089891635 -1.6890741522 0.1612818627 5 N 0.0652653666 -2.8706086374 0.9087961822 6 C -1.0452942064 -3.3904348879 1.6179312389 7 C -1.9320035228 -2.5060944189 2.2446413621 8 C -3.0208964242 -3.0146687529 2.9372831505 9 C -3.1947013917 -4.4013868008 3.0134786781 10 C -2.3226457499 -5.2901629312 2.4120044444 11 C -1.2437518683 -4.7738319857 1.6948290567 12 H -0.5617714052 -5.4425957374 1.1757659330 13 H -1.7541450129 -1.4359692996 2.1823781522 14 H -2.4815689005 -6.3635847414 2.4786831311 15 C -4.0679297523 -2.2600582154 3.6534602321 16 C -5.0130446630 -3.0896035088 4.2633110064 17 S -4.6445612242 -4.8149633225 3.9703991766 18 C -6.0881483579 -2.5978298442 4.9837635626 19 C -6.2170420219 -1.2129883363 5.0963290236 20 C -4.2101693344 -0.8787141664 3.7688210781 21 C -5.2861940984 -0.3660644422 4.4924570651 22 H -3.4997130726 -0.2012097840 3.2997314095 23 H -6.8061271216 -3.2709020157 5.4461162968 24 H -5.3973479190 0.7121277665 4.5847421457 25 H -7.0484917701 -0.7933778711 5.6577486446 26 O -4.2624762377 -5.4814796267 5.2154812055 27 O -5.6711361216 -5.4196451658 3.1210327950 28 C 1.9069633012 -4.1073546839 2.1097474875 29 C 3.5701818707 -2.0806821180 1.0438683940 30 C 3.2716516501 -4.0808060018 2.3822296851 31 C 4.0948563759 -3.0773634344 1.8578903150 32 H 1.2692802566 -4.8675482507 2.5510731326 33 H 3.6990126982 -4.8499740758 3.0214365539 34 H 4.2094433989 -1.2872964496 0.6682356816 35 H 5.1577001400 -3.0773688460 2.0895647879 36 C -2.1147621512 -2.2170937600 -1.1504747358 37 C -3.1720018588 -1.4382571412 -1.6630306862 38 C -1.1697523825 -1.3178121492 -0.5271688624 39 C -1.7205780630 -0.0038087490 -0.6445184506 40 N -2.9323591275 -0.0988913795 -1.3327423597 41 C -3.5785757339 0.9858510733 -1.9695390666 42 C -4.9747334156 1.0752092985 -1.9236805813 43 C -5.6123448967 2.1272513980 -2.5733950985 44 C -4.8395694533 3.0795346385 -3.2404785311 45 C -3.4560247665 3.0127929396 -3.2868571515 46 C -2.8236504477 1.9509727621 -2.6493776635 47 H -1.7416386294 1.8583457540 -2.6785053478 48 H -5.5417669405 0.3327249032 -1.3672260394 49 H -2.8774544947 3.7623935026 -3.8209368728 50 C -7.0613321364 2.4044258024 -2.6457133474 51 C -7.3558811430 3.5630644557 -3.3696523441 52 S -5.8654881461 4.3390429026 -3.9812764329 53 C -8.6484469993 4.0168806366 -3.5664012811 54 C -9.6904421102 3.2741861878 -3.0097623412 55 C -8.1108373458 1.6713306795 -2.0966680010 56 C -9.4201657401 2.1137155767 -2.2834035485 57 H -7.9177443901 0.7636359602 -1.5288926299 58 H -8.8420868496 4.9222921462 -4.1363203941 59 H -10.2423301862 1.5438265323 -1.8564443931 60 O -5.8067516141 4.2589974710 -5.4406246182 61 O -5.6507681553 5.6286112229 -3.3249818470 62 C -4.1866203560 -1.9918958750 -2.4390963786 63 C -2.0868773811 -3.5925057906 -1.4172462847 64 C -4.1478153933 -3.3637077519 -2.6714992384 65 C -3.1104843351 -4.1567339255 -2.1665245775 66 H -4.9745999330 -1.3805754101 -2.8689706370 67 H -4.9340644547 -3.8218413526 -3.2671280743 68 H -1.2629497034 -4.2045274686 -1.0614032225 69 H -3.1011117825 -5.2243452140 -2.3728102112 70 C -2.2033040528 2.0995815443 0.7327565964 71 C -1.3923801647 3.1185282598 1.2760426605 72 C -1.3349051826 1.1707931311 0.0411498291 73 C -0.0089892506 1.6890739537 0.1612819818 74 N -0.0652654777 2.8706083700 0.9087964019 75 C 1.0452941089 3.3904347560 1.6179313290 76 C 1.9320035524 2.5060943836 2.2446414108 77 C 3.0208964755 3.0146688316 2.9372830794 78 C 3.1947013473 4.4013868965 3.0134785231 79 C 2.3226455754 5.2901629308 2.4120043370 80 C 1.2437516660 4.7738318717 1.6948290724 81 H 0.5617711009 5.4425955489 1.1757659869 82 H 1.7541451121 1.4359692491 2.1823782741 83 H 2.4815686470 6.3635847567 2.4786829586 84 C 4.0679299134 2.2600584040 3.6534601159 85 C 5.0130448211 3.0896037962 4.2633107588 86 S 4.6445612281 4.8149635694 3.9703988859 87 C 6.0881486043 2.5978302481 4.9837632632 88 C 6.2170423616 1.2129887560 5.0963288123 89 C 4.2101695930 0.8787143708 3.7688210439 90 C 5.2861944371 0.3660647634 4.4924569934 91 H 3.4997133297 0.2012099120 3.2997314865 92 H 6.8061273654 3.2709024980 5.4461158874 93 H 5.3973483250 -0.7121274320 4.5847421511 94 H 7.0484921760 0.7933783818 5.6577484033 95 O 4.2624762760 5.4814798878 5.2154809177 96 O 5.6711360062 5.4196454720 3.1210324021 97 C -1.9069634317 4.1073543814 2.1097477044 98 C -3.5701819817 2.0806818900 1.0438684468 99 C -3.2716518089 4.0808057544 2.3822297928 100 C -4.0948565157 3.0773632073 1.8578903525 101 H -1.2692803911 4.8675479140 2.5510734129 102 H -3.6990128834 4.8499738411 3.0214366285 103 H -4.2094435106 1.2872962535 0.6682356706 104 H -5.1577002959 3.0773686364 2.0895647514 105 C 2.1147620880 2.2170936526 -1.1504745270 106 C 3.1720018046 1.4382570751 -1.6630305220 107 C 1.1697523027 1.3178119943 -0.5271687529 108 C 1.7205779857 0.0038086029 -0.6445184431 109 N 2.9323590689 0.0988912875 -1.3327423020 110 C 3.5785757011 -0.9858511196 -1.9695390553 111 C 4.9747333794 -1.0752093619 -1.9236805004 112 C 5.6123448861 -2.1272514195 -2.5733950595 113 C 4.8395694719 -3.0795346088 -3.2404785992 114 C 3.4560247875 -3.0127928951 -3.2868572862 115 C 2.8236504434 -1.9509727586 -2.6493777569 116 H 1.7416386265 -1.8583457485 -2.6785054813 117 H 5.5417668814 -0.3327250115 -1.3672258759 118 H 2.8774545351 -3.7623934240 -3.8209370766 119 C 7.0613321277 -2.4044258252 -2.6457132532 120 C 7.3558811669 -3.5630644284 -3.3696523189 121 S 5.8654882000 -4.3390427986 -3.9812765789 122 C 8.6484470301 -4.0168806072 -3.5664012115 123 C 9.6904421162 -3.2741862128 -3.0097621514 124 C 8.1108373127 -1.6713307539 -2.0966677928 125 C 9.4201657142 -2.1137156500 -2.2834032935 126 H 7.9177443336 -0.7636360680 -1.5288923758 127 H 8.8420869048 -4.9222920852 -4.1363203667 128 H 10.2423301390 -1.5438266448 -1.8564440452 129 O 5.8067517492 -4.2589971599 -5.4406247576 130 O 5.6507681638 -5.6286112091 -3.3249821874 131 C 4.1866203439 1.9918958685 -2.4390961179 132 C 2.0868773849 3.5925057223 -1.4172458809 133 C 4.1478153820 3.3637077641 -2.6714988712 134 C 3.1104843497 4.1567339097 -2.1665241186 135 H 4.9745999262 1.3805754345 -2.8689704094 136 H 4.9340644644 3.8218414156 -3.2671276406 137 H 1.2629496778 4.2045273702 -1.0614028356 138 H 3.1011118407 5.2243452261 -2.3728096104 139 H -10.7183362151 3.6023217852 -3.1445185293 140 H 10.7183362240 -3.6023218199 -3.1445182918 Point Group: c1 Number of degrees of freedom: 414 Energy is -5483.571609625 Hessian updated using BFGS update 208 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.007438 0.007499 0.013030 0.013124 0.013216 0.014290 0.015561 0.015611 0.016157 0.016731 0.017634 0.017933 0.017966 0.018513 0.018791 0.018853 0.018925 0.019411 0.019514 0.019611 0.019733 0.019925 0.019946 0.020245 0.020411 0.020569 0.020599 0.020942 0.020971 0.022284 0.022559 0.022701 0.022767 0.022786 0.022898 0.022915 0.022955 0.022985 0.023009 0.023021 0.023046 0.023067 0.023069 0.023072 0.023085 0.023098 0.023182 0.023197 0.023240 0.023253 0.023267 0.023355 0.023444 0.023467 0.023478 0.023529 0.023568 0.023580 0.023649 0.023812 0.023848 0.023952 0.023975 0.036485 0.051110 0.096550 0.096593 0.097468 0.097628 0.109762 0.109932 0.121583 0.121691 0.159621 0.159952 0.159958 0.159965 0.159969 0.159972 0.159976 0.159977 0.159988 0.159989 0.159993 0.159994 0.159997 0.159998 0.160000 0.160000 0.160000 0.160070 0.173688 0.219923 0.219976 0.219988 0.220000 0.224301 0.224505 0.224645 0.225649 0.226033 0.226053 0.228066 0.232188 0.234782 0.235441 0.242028 0.242365 0.243706 0.244307 0.244709 0.245180 0.246033 0.246095 0.246275 0.246525 0.248054 0.248195 0.249304 0.249966 0.249968 0.249991 0.249999 0.268147 0.268552 0.270386 0.270660 0.300841 0.340466 0.341510 0.350491 0.350542 0.350544 0.350663 0.350743 0.350846 0.350938 0.350953 0.351095 0.351166 0.351172 0.351182 0.351250 0.351356 0.351432 0.351457 0.351525 0.352125 0.352373 0.352587 0.352852 0.352869 0.352972 0.364575 0.366624 0.370178 0.373067 0.392861 0.394051 0.406053 0.407204 0.414079 0.414877 0.418300 0.422974 0.423885 0.425452 0.426387 0.426838 0.427444 0.431940 0.432421 0.434791 0.436524 0.442261 0.443133 0.443717 0.448955 0.449300 0.454360 0.457240 0.457788 0.457977 0.458701 0.459081 0.460968 0.463865 0.464301 0.464720 0.466231 0.466645 0.466646 0.466959 0.467804 0.471659 0.472686 0.473069 0.474590 0.475424 0.478042 0.478712 0.479989 0.902873 0.903486 0.904402 0.904403 0.904781 0.904786 Minimum search - taking simple RFO step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00003534 Step Taken. Stepsize is 0.026567 Maximum Tolerance Cnvgd? Gradient 0.001388 0.000300 NO Displacement 0.010853 0.001200 NO Energy change -0.000007 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.533136 ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 2.2031271079 -2.0952851495 0.7409399403 2 C 1.3921545405 -3.1136921810 1.2852128342 3 C 1.3351613733 -1.1693287988 0.0450237291 4 C 0.0095700626 -1.6890065270 0.1634930146 5 N 0.0656715246 -2.8689104356 0.9133773105 6 C -1.0463427242 -3.3876422948 1.6208961346 7 C -1.9402537978 -2.5015521355 2.2346456871 8 C -3.0315344401 -3.0084946762 2.9247574515 9 C -3.1999737136 -4.3952260956 3.0121528890 10 C -2.3209207173 -5.2856450628 2.4233814018 11 C -1.2400918924 -4.7711347285 1.7078121872 12 H -0.5524594529 -5.4415261309 1.1983837729 13 H -1.7665408727 -1.4312742738 2.1635877690 14 H -2.4759913966 -6.3590893317 2.4983609663 15 C -4.0865902561 -2.2520450567 3.6272166783 16 C -5.0315234224 -3.0802997270 4.2391384142 17 S -4.6534792448 -4.8065669062 3.9644999845 18 C -6.1132317939 -2.5869522588 4.9485295412 19 C -6.2494391183 -1.2017588779 5.0471667636 20 C -4.2363139591 -0.8703496846 3.7283878058 21 C -5.3191597131 -0.3560942215 4.4406701287 22 H -3.5265223272 -0.1939043316 3.2567020398 23 H -6.8307776418 -3.2590965622 5.4129059344 24 H -5.4363434731 0.7223474768 4.5218945126 25 H -7.0862794580 -0.7808740765 5.5995541625 26 O -4.2755742449 -5.4597382243 5.2178989245 27 O -5.6722837894 -5.4238596368 3.1148633052 28 C 1.9059049342 -4.0991359005 2.1234610177 29 C 3.5689950079 -2.0730404221 1.0562670276 30 C 3.2697597907 -4.0695499308 2.3997788423 31 C 4.0928660751 -3.0662891908 1.8749199652 32 H 1.2681874280 -4.8590213365 2.5652910434 33 H 3.6964714472 -4.8360124804 3.0426706652 34 H 4.2079674320 -1.2794636776 0.6804938114 35 H 5.1548952827 -3.0634946829 2.1102323619 36 C -2.1134510300 -2.2178285524 -1.1498324793 37 C -3.1718532315 -1.4392702829 -1.6605400424 38 C -1.1691217491 -1.3184803726 -0.5254388127 39 C -1.7207959511 -0.0047383561 -0.6415252466 40 N -2.9334510121 -0.1000891208 -1.3282975863 41 C -3.5813516708 0.9848448893 -1.9631677794 42 C -4.9775127938 1.0734351445 -1.9151119897 43 C -5.6167546938 2.1255403855 -2.5631596122 44 C -4.8455315663 3.0788213527 -3.2306111074 45 C -3.4620104290 3.0130559604 -3.2788735205 46 C -2.8280340753 1.9511598302 -2.6431170218 47 H -1.7460056536 1.8593262881 -2.6738587122 48 H -5.5433172634 0.3303411133 -1.3582357142 49 H -2.8846803510 3.7634744516 -3.8131533796 50 C -7.0660559850 2.4016790755 -2.6335892382 51 C -7.3623455089 3.5605323706 -3.3564955084 52 S -5.8732677024 4.3381302869 -3.9692644157 53 C -8.6555010934 4.0133101613 -3.5517720073 54 C -9.6963157134 3.2693468494 -2.9946257603 55 C -8.1144056745 1.6673389177 -2.0839915821 56 C -9.4243091672 2.1086606676 -2.2692529197 57 H -7.9199881162 0.7594480993 -1.5169784864 58 H -8.8504685408 4.9188660836 -4.1210092631 59 H -10.2455712540 1.5377633197 -1.8418971370 60 O -5.8162073668 4.2592650827 -5.4287466659 61 O -5.6587855895 5.6273713521 -3.3122440796 62 C -4.1862053373 -1.9928448310 -2.4370780916 63 C -2.0840332049 -3.5926998906 -1.4193423773 64 C -4.1459059136 -3.3641772843 -2.6720178062 65 C -3.1073140948 -4.1568392761 -2.1691380868 66 H -4.9750818907 -1.3817927481 -2.8656484802 67 H -4.9318923764 -3.8221449765 -3.2681308217 68 H -1.2590259069 -4.2043462043 -1.0654615520 69 H -3.0966555918 -5.2240361752 -2.3775237930 70 C -2.2031271634 2.0952849741 0.7409399404 71 C -1.3921546017 3.1136919558 1.2852129355 72 C -1.3351614046 1.1693286219 0.0450237575 73 C -0.0095700993 1.6890063453 0.1634930816 74 N -0.0656715819 2.8689101950 0.9133774612 75 C 1.0463426681 3.3876421686 1.6208961853 76 C 1.9402538201 2.5015520933 2.2346457537 77 C 3.0315344517 3.0084947272 2.9247574407 78 C 3.1999736631 4.3952261607 3.0121527818 79 C 2.3209205889 5.2856450465 2.4233812804 80 C 1.2400917679 4.7711346169 1.7078121438 81 H 0.5524592733 5.4415259544 1.1983837193 82 H 1.7665409424 1.4312742174 2.1635879130 83 H 2.4759912192 6.3590893274 2.4983607641 84 C 4.0865903204 2.2520452032 3.6272166896 85 C 5.0315234744 3.0802999603 4.2391383324 86 S 4.6534792073 4.8065671036 3.9644998040 87 C 6.1132318848 2.5869525912 4.9485294692 88 C 6.2494392547 1.2017592217 5.0471668164 89 C 4.2363140748 0.8703498444 3.7283879312 90 C 5.3191598631 0.3560944792 4.4406702769 91 H 3.5265224499 0.1939044258 3.2567022488 92 H 6.8307777130 3.2590969601 5.4129057975 93 H 5.4363436589 -0.7223472070 4.5218947612 94 H 7.0862796377 0.7808744959 5.5995542094 95 O 4.2755742050 5.4597384729 5.2178987175 96 O 5.6722836938 5.4238598397 3.1148630586 97 C -1.9059050261 4.0991357171 2.1234610449 98 C -3.5689950761 2.0730402636 1.0562669792 99 C -3.2697599190 4.0695498324 2.3997787285 100 C -4.0928661773 3.0662890880 1.8749198305 101 H -1.2681875339 4.8590211387 2.5652910909 102 H -3.6964716148 4.8360124456 3.0426704499 103 H -4.2079675075 1.2794635465 0.6804937142 104 H -5.1548954075 3.0634946228 2.1102321317 105 C 2.1134509971 2.2178284180 -1.1498323649 106 C 3.1718532120 1.4392701764 -1.6605399427 107 C 1.1691217172 1.3184802111 -0.5254387438 108 C 1.7207959239 0.0047382072 -0.6415252346 109 N 2.9334509915 0.1000889983 -1.3282975407 110 C 3.5813516641 -0.9848449794 -1.9631677727 111 C 4.9775127874 -1.0734352344 -1.9151119564 112 C 5.6167547042 -2.1255404286 -2.5631596289 113 C 4.8455315969 -3.0788213605 -3.2306111916 114 C 3.4620104635 -3.0130559718 -3.2788736345 115 C 2.8280340895 -1.9511598770 -2.6431170928 116 H 1.7460056667 -1.8593263403 -2.6738587991 117 H 5.5433172440 -0.3303412290 -1.3582356347 118 H 2.8846803982 -3.7634744555 -3.8131535184 119 C 7.0660560007 -2.4016790840 -2.6335892724 120 C 7.3623455501 -3.5605323153 -3.3564956281 121 S 5.8732677575 -4.3381302495 -3.9692645430 122 C 8.6555011453 -4.0133100487 -3.5517721833 123 C 9.6963157500 -3.2693467392 -2.9946259062 124 C 8.1144056757 -1.6673389344 -2.0839915763 125 C 9.4243091786 -2.1086606259 -2.2692529734 126 H 7.9199880979 -0.7594481659 -1.5169784080 127 H 8.8504686107 -4.9188659269 -4.1210094873 128 H 10.2455712516 -1.5377632986 -1.8418971377 129 O 5.8162074038 -4.2592649292 -5.4287467876 130 O 5.6587856822 -5.6273713719 -3.3122443091 131 C 4.1862053529 1.9928447593 -2.4370779216 132 C 2.0840332293 3.5926997856 -1.4193421223 133 C 4.1459059463 3.3641772296 -2.6720175426 134 C 3.1073141411 4.1568392053 -2.1691377752 135 H 4.9750819119 1.3817926954 -2.8656483237 136 H 4.9318924368 3.8221449583 -3.2681304925 137 H 1.2590259143 4.2043460798 -1.0654613236 138 H 3.0966556802 5.2240361276 -2.3775233725 139 H -10.7246328468 3.5966293249 -3.1282435013 140 H 10.7246328961 -3.5966291417 -3.1282437376 ---------------------------------------------------------------- Nuclear Repulsion Energy = 18851.31639592 hartrees There are 340 alpha and 340 beta electrons Nucleus-field energy = 0.0000000440 hartrees Requested basis set is 6-31G(d) There are 476 shells and 1544 basis functions A cutoff of 1.0D-11 yielded 28551 shell pairs There are 321881 function pairs Smallest overlap matrix eigenvalue = 1.66E-04 Guess MOs from SCF MO coefficient file ----------------------------------------------------------------------- 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 A restricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-08 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -5483.6469225237 4.78e-05 2 -5483.6483051387 9.21e-06 3 -5483.6483749440 5.03e-06 4 -5483.6483805753 2.64e-06 5 -5483.6483826079 6.30e-07 6 -5483.6483827279 2.42e-07 7 -5483.6483827449 7.72e-08 8 -5483.6483827488 3.99e-08 9 -5483.6483827510 1.23e-08 10 -5483.6483827508 4.28e-09 Convergence criterion met --------------------------------------- SCF time: CPU 2489.12s wall 183.00s SCF energy in the final basis set = -5483.6483827508 Total energy in the final basis set = -5483.6483827508 CIS/TDDFT memory preview: -------------------------- NOV = NOa*NVa + NOb*NVb = 818720 NRoots = 2, max iter = 300, max vectors = 600 Size of each subspace vector: 6.25 Mb Davidson algorithm may add up to 2 x NOV x NRoots (= 25.0 Mb) per iteration Max memory = 7495.6 Mb (worst case scenario) Currently available memory = 5000.0 Mb In case of problems: (a) increase memory (MEM_TOTAL = 7496 can hold 600 subspace vectors), or (b) request fewer states (CIS_N_ROOTS = 1 will fit in current MEM_TOTAL), or (c) reduce MAX_CIS_SUBSPACE (= 400 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 CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 2 0.000129 0.000089 2 0 2 0.000063 0.000034 3 0 2 0.000033 0.000019 4 0 2 0.000018 0.000012 5 0 2 0.000013 0.000009 6 0 2 0.000011 0.000010 7 1 1 0.000007 0.000006 8 1 1 0.000005 0.000005 9 1 1 0.000004 0.000004 10 1 1 0.000003 0.000002 11 1 1 0.000002 0.000002 12 1 1 0.000002 0.000001 13 1 1 0.000002 0.000001 14 1 1 0.000002 0.000002 15 1 1 0.000002 0.000002 16 1 1 0.000002 0.000001 17 1 1 0.000002 0.000001 18 2 0 0.000001 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 2.0888 Total energy for state 1: -5483.57161922 au Multiplicity: Singlet Trans. Mom.: -0.0000 X 0.0000 Y -0.0065 Z Strength : 0.0000021367 D( 340) --> V( 1) amplitude = 0.9566 Excited state 2: excitation energy (eV) = 3.3280 Total energy for state 2: -5483.52608130 au Multiplicity: Singlet Trans. Mom.: -0.3206 X 0.5303 Y -0.0000 Z Strength : 0.0313092260 D( 338) --> V( 1) amplitude = -0.3036 D( 340) --> V( 2) amplitude = 0.8307 D( 340) --> V( 4) amplitude = -0.3056 --------------------------------------------------- Calculating Relaxed Density --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 2 0.000099 0.000059 2 0 2 0.000040 0.000022 3 0 2 0.000018 0.000009 4 0 2 0.000008 0.000004 5 0 2 0.000004 0.000002 6 2 0 0.000000 0.000000 Roots Converged --------------------------------------------------- SETman timing summary (seconds) CPU time 22670.00s System time 0.01s Wall time 2000.91s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -89.1234 -89.1234 -89.1225 -89.1225 -19.1940 -19.1940 -19.1939 -19.1939 -19.1931 -19.1931 -19.1931 -19.1931 -14.4633 -14.4633 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0.7424 0.7437 0.7444 0.7475 0.7490 0.7513 0.7515 0.7673 0.7674 0.7745 0.7758 0.7759 0.7794 0.7822 0.7838 0.7918 0.7994 0.8026 0.8029 0.8074 0.8097 0.8133 0.8144 0.8184 0.8211 0.8215 0.8238 0.8256 0.8267 0.8274 0.8275 0.8321 0.8389 0.8437 0.8463 0.8517 0.8520 0.8522 0.8537 0.8565 0.8571 0.8584 0.8584 0.8599 0.8604 0.8615 0.8619 0.8638 0.8646 0.8655 0.8718 0.8733 0.8754 0.8775 0.8775 0.8801 0.8830 0.8860 0.8867 0.8869 0.8882 0.8907 0.8913 0.8940 0.8953 0.8968 0.8987 0.8994 0.9031 0.9038 0.9059 0.9086 0.9107 0.9119 0.9142 0.9156 0.9164 0.9174 0.9182 0.9191 0.9203 0.9233 0.9251 0.9260 0.9267 0.9281 0.9311 0.9311 0.9333 0.9353 0.9371 0.9388 0.9397 0.9412 0.9418 0.9435 0.9437 0.9449 0.9453 0.9472 0.9480 0.9525 0.9536 0.9548 0.9550 0.9580 0.9601 0.9655 0.9672 0.9711 0.9713 0.9753 0.9780 0.9799 0.9817 0.9830 0.9864 0.9890 0.9909 0.9921 0.9921 0.9945 0.9962 1.0007 1.0050 1.0102 1.0133 1.0162 1.0177 1.0188 1.0200 1.0227 1.0245 1.0291 1.0311 1.0346 1.0394 1.0422 1.0432 1.0437 1.0482 1.0485 1.0509 1.0533 1.0539 1.0559 1.0576 1.0597 1.0635 1.0665 1.0673 1.0703 1.0733 1.0766 1.0767 1.0776 1.0784 1.0818 1.0830 1.0844 1.0863 1.0873 1.0883 1.0914 1.0929 1.0990 1.1027 1.1027 1.1036 1.1045 1.1048 1.1055 1.1068 1.1099 1.1104 1.1164 1.1194 1.1223 1.1232 1.1257 1.1294 1.1337 1.1381 1.1392 1.1435 1.1493 1.1507 1.1620 1.1641 1.1670 1.1675 1.1694 1.1765 1.1792 1.1827 1.1861 1.1893 1.1909 1.1917 1.1936 1.1979 1.2007 1.2017 1.2036 1.2125 1.2139 1.2224 1.2250 1.2269 1.2312 1.2338 1.2371 1.2380 1.2384 1.2403 1.2433 1.2471 1.2475 1.2505 1.2526 1.2546 1.2597 1.2619 1.2641 1.2651 1.2670 1.2705 1.2722 1.2746 1.2748 1.2784 1.2835 1.2875 1.2889 1.2951 1.2957 1.2971 1.3004 1.3040 1.3056 1.3111 1.3171 1.3204 1.3210 1.3239 1.3259 1.3278 1.3288 1.3292 1.3293 1.3309 1.3310 1.3325 1.3329 1.3382 1.3412 1.3507 1.3542 1.3616 1.3703 1.3739 1.3762 1.3776 1.3797 1.3816 1.3915 1.4005 1.4016 1.4108 1.4146 1.4151 1.4215 1.4219 1.4230 1.4272 1.4278 1.4318 1.4322 1.4382 1.4390 1.4436 1.4449 1.4481 1.4533 1.4540 1.4575 1.4602 1.4606 1.4643 1.4655 1.4674 1.4686 1.4693 1.4754 1.4775 1.4790 1.4833 1.4854 1.4863 1.4874 1.4888 1.4922 1.4946 1.4948 1.4985 1.4989 1.4991 1.5000 1.5018 1.5032 1.5060 1.5067 1.5090 1.5093 1.5108 1.5136 1.5154 1.5156 1.5164 1.5178 1.5192 1.5196 1.5219 1.5235 1.5270 1.5289 1.5304 1.5371 1.5385 1.5393 1.5425 1.5442 1.5457 1.5485 1.5485 1.5515 1.5526 1.5532 1.5549 1.5581 1.5634 1.5677 1.5804 1.5895 1.5907 1.5942 1.5951 1.5979 1.6078 1.6095 1.6150 1.6260 1.6279 1.6321 1.6399 1.6455 1.6458 1.6518 1.6671 1.6716 1.6856 1.6943 1.6949 1.6987 1.6991 1.7105 1.7239 1.7339 1.7366 1.7395 1.7400 1.7403 1.7405 1.7458 1.7474 1.7561 1.7654 1.7716 1.7743 1.7758 1.7808 1.7853 1.7915 1.7945 1.7974 1.8004 1.8026 1.8033 1.8041 1.8050 1.8085 1.8090 1.8185 1.8267 1.8280 1.8304 1.8338 1.8349 1.8402 1.8405 1.8415 1.8449 1.8461 1.8505 1.8508 1.8568 1.8581 1.8581 1.8589 1.8590 1.8612 1.8647 1.8669 1.8675 1.8683 1.8692 1.8694 1.8709 1.8719 1.8725 1.8733 1.8797 1.8817 1.8820 1.8845 1.8864 1.8882 1.8886 1.8902 1.8978 1.8989 1.9012 1.9030 1.9048 1.9061 1.9065 1.9083 1.9099 1.9117 1.9207 1.9230 1.9269 1.9300 1.9303 1.9323 1.9345 1.9355 1.9428 1.9452 1.9585 1.9605 1.9625 1.9648 1.9652 1.9654 1.9709 1.9729 1.9743 1.9750 1.9754 1.9779 1.9780 1.9878 1.9890 1.9895 1.9913 1.9941 1.9946 1.9981 2.0029 2.0031 2.0057 2.0061 2.0076 2.0086 2.0095 2.0114 2.0131 2.0160 2.0221 2.0248 2.0255 2.0287 2.0301 2.0342 2.0436 2.0516 2.0576 2.0629 2.0774 2.0869 2.0891 2.0902 2.0922 2.0926 2.0940 2.0951 2.0952 2.0977 2.1047 2.1067 2.1087 2.1127 2.1137 2.1164 2.1166 2.1195 2.1220 2.1268 2.1281 2.1316 2.1331 2.1351 2.1369 2.1406 2.1428 2.1456 2.1468 2.1499 2.1513 2.1522 2.1577 2.1593 2.1667 2.1673 2.1703 2.1765 2.1769 2.1789 2.1795 2.1815 2.1865 2.1869 2.1882 2.1911 2.1927 2.1961 2.1969 2.1976 2.1993 2.2009 2.2064 2.2083 2.2162 2.2172 2.2188 2.2195 2.2204 2.2230 2.2272 2.2303 2.2328 2.2347 2.2370 2.2398 2.2428 2.2441 2.2462 2.2502 2.2559 2.2571 2.2579 2.2588 2.2640 2.2649 2.2680 2.2685 2.2692 2.2706 2.2789 2.2809 2.2885 2.2898 2.2925 2.2965 2.2972 2.2988 2.3026 2.3090 2.3131 2.3137 2.3144 2.3171 2.3205 2.3217 2.3239 2.3319 2.3320 2.3360 2.3386 2.3406 2.3417 2.3441 2.3481 2.3523 2.3529 2.3531 2.3533 2.3550 2.3583 2.3595 2.3605 2.3624 2.3642 2.3719 2.3759 2.3808 2.3936 2.4021 2.4033 2.4081 2.4136 2.4216 2.4281 2.4305 2.4423 2.4472 2.4640 2.4706 2.4781 2.4873 2.4927 2.4931 2.5013 2.5071 2.5130 2.5139 2.5202 2.5256 2.5276 2.5310 2.5433 2.5475 2.5541 2.5614 2.5671 2.5716 2.5732 2.5817 2.5824 2.5875 2.5893 2.5902 2.5995 2.6031 2.6051 2.6125 2.6162 2.6236 2.6301 2.6345 2.6355 2.6363 2.6373 2.6411 2.6451 2.6507 2.6512 2.6651 2.6735 2.6754 2.6774 2.6839 2.6860 2.6874 2.6908 2.6945 2.6979 2.7015 2.7034 2.7057 2.7068 2.7094 2.7106 2.7137 2.7149 2.7194 2.7195 2.7258 2.7294 2.7316 2.7375 2.7383 2.7420 2.7459 2.7465 2.7533 2.7607 2.7623 2.7634 2.7655 2.7671 2.7753 2.7762 2.7792 2.7807 2.7919 2.7961 2.8010 2.8029 2.8061 2.8102 2.8117 2.8117 2.8158 2.8208 2.8251 2.8258 2.8292 2.8354 2.8387 2.8396 2.8399 2.8436 2.8530 2.8539 2.8571 2.8653 2.8721 2.8773 2.8781 2.8809 2.8816 2.8818 2.8820 2.8821 2.8912 2.8965 2.9010 2.9019 2.9186 2.9231 2.9287 2.9334 2.9419 2.9489 2.9570 2.9597 2.9599 2.9782 2.9799 2.9835 2.9935 3.0172 3.0177 3.0247 3.0459 3.0483 3.0487 3.0503 3.0635 3.0753 3.0836 3.1027 3.1198 3.1877 3.1927 3.1979 3.2158 3.2163 3.2260 3.2912 3.2917 3.2984 3.3000 3.3253 3.3366 3.3552 3.3604 3.3814 3.3899 3.3972 3.4028 3.4586 3.5019 3.5034 3.5051 3.5116 3.5128 3.5194 3.5227 3.5905 3.9723 3.9725 3.9737 3.9737 3.9958 3.9962 3.9966 3.9970 4.0513 4.0514 4.0524 4.0524 4.1305 4.1309 4.1328 4.1331 4.1381 4.1389 4.1401 4.1405 4.1514 4.1536 4.1549 4.1550 4.1554 4.1566 4.1595 4.1599 4.1627 4.1664 4.1706 4.1736 4.1977 4.1992 4.2000 4.2101 4.2142 4.2157 4.2211 4.2230 4.2248 4.2437 4.2486 4.2562 4.2597 4.2890 4.2916 4.2970 4.3023 4.3122 4.3124 4.3193 4.3471 4.3522 4.3570 4.3620 4.3727 4.3793 4.3902 4.3951 4.3961 4.4019 4.4152 4.4188 4.4404 4.4606 4.4675 4.4712 4.4785 4.4829 4.4847 4.4858 4.4886 4.5017 4.5072 4.5080 4.5476 4.5569 4.5583 4.5667 4.6638 4.6932 4.7029 4.7167 4.7253 4.7277 4.7363 4.7775 4.8487 4.8492 4.8542 4.8543 4.8840 4.8893 4.8936 4.9799 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.068532 2 C 0.294698 3 C -0.073772 4 C 0.246947 5 N -0.727776 6 C 0.242253 7 C -0.178205 8 C 0.085531 9 C -0.256898 10 C -0.203939 11 C -0.183596 12 H 0.200326 13 H 0.208152 14 H 0.214400 15 C 0.101827 16 C -0.265912 17 S 1.204497 18 C -0.192122 19 C -0.152233 20 C -0.184725 21 C -0.179403 22 H 0.199052 23 H 0.210342 24 H 0.186163 25 H 0.186184 26 O -0.497300 27 O -0.497766 28 C -0.186855 29 C -0.214631 30 C -0.184998 31 C -0.183203 32 H 0.184564 33 H 0.174355 34 H 0.172198 35 H 0.167641 36 C 0.063824 37 C 0.300082 38 C -0.070265 39 C 0.261608 40 N -0.740531 41 C 0.248353 42 C -0.225183 43 C 0.094659 44 C -0.259229 45 C -0.204309 46 C -0.147328 47 H 0.209743 48 H 0.199996 49 H 0.216043 50 C 0.103832 51 C -0.265482 52 S 1.205531 53 C -0.190544 54 C -0.151882 55 C -0.181008 56 C -0.174312 57 H 0.183018 58 H 0.212009 59 H 0.186832 60 O -0.495883 61 O -0.496812 62 C -0.188739 63 C -0.205922 64 C -0.183884 65 C -0.176787 66 H 0.181998 67 H 0.173840 68 H 0.172129 69 H 0.171787 70 C 0.068532 71 C 0.294698 72 C -0.073772 73 C 0.246947 74 N -0.727776 75 C 0.242253 76 C -0.178205 77 C 0.085531 78 C -0.256898 79 C -0.203939 80 C -0.183596 81 H 0.200326 82 H 0.208152 83 H 0.214400 84 C 0.101827 85 C -0.265912 86 S 1.204497 87 C -0.192122 88 C -0.152233 89 C -0.184725 90 C -0.179403 91 H 0.199052 92 H 0.210342 93 H 0.186163 94 H 0.186184 95 O -0.497300 96 O -0.497766 97 C -0.186855 98 C -0.214631 99 C -0.184998 100 C -0.183203 101 H 0.184564 102 H 0.174355 103 H 0.172198 104 H 0.167641 105 C 0.063824 106 C 0.300082 107 C -0.070265 108 C 0.261608 109 N -0.740531 110 C 0.248353 111 C -0.225183 112 C 0.094659 113 C -0.259229 114 C -0.204309 115 C -0.147328 116 H 0.209743 117 H 0.199996 118 H 0.216043 119 C 0.103832 120 C -0.265482 121 S 1.205531 122 C -0.190544 123 C -0.151882 124 C -0.181008 125 C -0.174312 126 H 0.183018 127 H 0.212009 128 H 0.186832 129 O -0.495883 130 O -0.496812 131 C -0.188739 132 C -0.205922 133 C -0.183884 134 C -0.176787 135 H 0.181998 136 H 0.173840 137 H 0.172129 138 H 0.171787 139 H 0.188488 140 H 0.188488 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 2.5178 Tot 2.5178 Quadrupole Moments (Debye-Ang) XX -474.7753 XY -33.2480 YY -643.5884 XZ 0.0000 YZ 0.0000 ZZ -624.6138 Octopole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY -0.0000 YYY -0.0000 XXZ -45.5392 XYZ -449.0586 YYZ -127.2052 XZZ 0.0000 YZZ 0.0000 ZZZ 39.7700 Hexadecapole Moments (Debye-Ang^3) XXXX -60659.5422 XXXY -965.8965 XXYY -21393.3910 XYYY 2789.5637 YYYY -39467.8976 XXXZ 0.0003 XXYZ 0.0001 XYYZ 0.0001 YYYZ -0.0003 XXZZ -17459.0684 XYZZ 1043.5556 YYZZ -13558.5204 XZZZ 0.0004 YZZZ -0.0001 ZZZZ -32861.8757 ----------------------------------------------------------------- Calculating analytic gradient of the CIS energy CIS relaxed dipole moment 1 1 0.0000001 2 0.0000000 3 0.8848884 Magnitude: 0.885 au 2.249 Debye CIS 1 State Energy is -5483.5716192213 Gradient of the state energy (including CIS Excitation Energy) 1 2 3 4 5 6 1 0.0000334 -0.0000134 0.0000236 -0.0000097 0.0001401 -0.0000750 2 0.0000227 0.0000662 -0.0000339 0.0000801 -0.0001417 -0.0000442 3 0.0000278 0.0000590 -0.0000532 0.0000266 -0.0000828 0.0000305 7 8 9 10 11 12 1 0.0000215 -0.0000319 0.0000299 -0.0000169 0.0000008 0.0000545 2 0.0000137 0.0000171 -0.0000489 0.0000067 0.0000413 -0.0000061 3 0.0000175 0.0000336 -0.0000012 0.0000014 0.0000029 0.0000396 13 14 15 16 17 18 1 0.0000149 0.0000047 -0.0000021 -0.0000104 -0.0000082 -0.0000027 2 0.0000044 -0.0000060 -0.0000030 -0.0000091 -0.0000087 0.0000097 3 -0.0000060 0.0000092 -0.0000040 0.0000109 0.0000104 0.0000090 19 20 21 22 23 24 1 0.0000024 0.0000201 -0.0000223 -0.0000203 -0.0000058 0.0000032 2 -0.0000099 0.0000033 0.0000116 -0.0000121 -0.0000004 -0.0000023 3 0.0000024 -0.0000143 0.0000168 0.0000023 0.0000020 -0.0000121 25 26 27 28 29 30 1 -0.0000054 -0.0000052 0.0000064 -0.0000497 0.0000064 0.0000169 2 -0.0000028 0.0000041 0.0000012 0.0000004 0.0000086 -0.0000083 3 0.0000011 -0.0000052 -0.0000008 -0.0000264 -0.0000001 -0.0000022 31 32 33 34 35 36 1 0.0000003 -0.0000539 0.0000043 -0.0000195 0.0000038 0.0000403 2 -0.0000159 -0.0000245 -0.0000048 -0.0000237 -0.0000013 0.0000019 3 0.0000192 -0.0000151 0.0000023 0.0000551 -0.0000057 -0.0000088 37 38 39 40 41 42 1 -0.0000003 -0.0000316 -0.0000541 0.0000205 0.0000092 -0.0000320 2 0.0000082 -0.0000181 0.0000166 -0.0000576 0.0000053 0.0000030 3 0.0000275 0.0000607 -0.0000382 -0.0000495 0.0000218 -0.0000200 43 44 45 46 47 48 1 -0.0000045 -0.0000012 -0.0000016 0.0000006 0.0000031 0.0000008 2 0.0000009 -0.0000023 0.0000190 -0.0000136 -0.0000072 -0.0000224 3 -0.0000162 -0.0000181 0.0000044 -0.0000091 0.0000009 -0.0000202 49 50 51 52 53 54 1 -0.0000038 -0.0000028 -0.0000045 0.0000021 -0.0000081 -0.0000017 2 -0.0000006 0.0000047 0.0000002 -0.0000027 0.0000007 -0.0000011 3 -0.0000043 -0.0000067 -0.0000195 0.0000129 0.0000080 -0.0000021 55 56 57 58 59 60 1 0.0000031 -0.0000083 -0.0000015 -0.0000065 -0.0000031 -0.0000009 2 -0.0000035 0.0000025 -0.0000025 0.0000008 -0.0000011 0.0000012 3 0.0000080 0.0000034 -0.0000060 -0.0000002 -0.0000004 -0.0000026 61 62 63 64 65 66 1 -0.0000038 -0.0000087 0.0000078 -0.0000010 -0.0000169 -0.0000028 2 -0.0000004 0.0000141 -0.0000225 -0.0000200 0.0000062 0.0000153 3 -0.0000038 -0.0000031 -0.0000158 0.0000011 -0.0000092 0.0000020 67 68 69 70 71 72 1 0.0000014 -0.0000076 -0.0000059 -0.0000334 0.0000134 -0.0000236 2 -0.0000073 0.0000203 -0.0000064 -0.0000227 -0.0000662 0.0000339 3 -0.0000034 -0.0000380 -0.0000057 0.0000278 0.0000590 -0.0000532 73 74 75 76 77 78 1 0.0000097 -0.0001401 0.0000750 -0.0000215 0.0000319 -0.0000299 2 -0.0000801 0.0001417 0.0000442 -0.0000137 -0.0000171 0.0000489 3 0.0000266 -0.0000828 0.0000305 0.0000175 0.0000336 -0.0000012 79 80 81 82 83 84 1 0.0000169 -0.0000008 -0.0000545 -0.0000149 -0.0000047 0.0000021 2 -0.0000067 -0.0000413 0.0000061 -0.0000044 0.0000060 0.0000030 3 0.0000014 0.0000029 0.0000396 -0.0000060 0.0000092 -0.0000040 85 86 87 88 89 90 1 0.0000104 0.0000082 0.0000027 -0.0000024 -0.0000201 0.0000223 2 0.0000091 0.0000087 -0.0000097 0.0000099 -0.0000033 -0.0000116 3 0.0000109 0.0000104 0.0000090 0.0000024 -0.0000143 0.0000168 91 92 93 94 95 96 1 0.0000203 0.0000058 -0.0000032 0.0000054 0.0000052 -0.0000064 2 0.0000121 0.0000004 0.0000023 0.0000028 -0.0000041 -0.0000012 3 0.0000023 0.0000020 -0.0000121 0.0000011 -0.0000052 -0.0000008 97 98 99 100 101 102 1 0.0000498 -0.0000064 -0.0000169 -0.0000003 0.0000539 -0.0000043 2 -0.0000004 -0.0000086 0.0000083 0.0000159 0.0000245 0.0000048 3 -0.0000264 -0.0000001 -0.0000022 0.0000192 -0.0000151 0.0000023 103 104 105 106 107 108 1 0.0000195 -0.0000038 -0.0000403 0.0000003 0.0000316 0.0000541 2 0.0000237 0.0000013 -0.0000019 -0.0000082 0.0000181 -0.0000166 3 0.0000551 -0.0000057 -0.0000088 0.0000275 0.0000607 -0.0000382 109 110 111 112 113 114 1 -0.0000205 -0.0000092 0.0000320 0.0000045 0.0000012 0.0000016 2 0.0000576 -0.0000053 -0.0000030 -0.0000009 0.0000023 -0.0000190 3 -0.0000495 0.0000218 -0.0000200 -0.0000162 -0.0000181 0.0000044 115 116 117 118 119 120 1 -0.0000006 -0.0000031 -0.0000008 0.0000038 0.0000028 0.0000045 2 0.0000136 0.0000072 0.0000224 0.0000006 -0.0000047 -0.0000002 3 -0.0000091 0.0000009 -0.0000202 -0.0000043 -0.0000067 -0.0000195 121 122 123 124 125 126 1 -0.0000021 0.0000081 0.0000017 -0.0000031 0.0000083 0.0000015 2 0.0000026 -0.0000007 0.0000011 0.0000035 -0.0000025 0.0000025 3 0.0000129 0.0000080 -0.0000021 0.0000080 0.0000034 -0.0000060 127 128 129 130 131 132 1 0.0000065 0.0000031 0.0000009 0.0000038 0.0000087 -0.0000078 2 -0.0000008 0.0000011 -0.0000012 0.0000004 -0.0000141 0.0000225 3 -0.0000002 -0.0000004 -0.0000026 -0.0000038 -0.0000031 -0.0000157 133 134 135 136 137 138 1 0.0000010 0.0000169 0.0000028 -0.0000014 0.0000076 0.0000059 2 0.0000200 -0.0000062 -0.0000153 0.0000073 -0.0000203 0.0000064 3 0.0000011 -0.0000092 0.0000020 -0.0000034 -0.0000380 -0.0000057 139 140 1 -0.0000028 0.0000028 2 -0.0000007 0.0000007 3 -0.0000004 -0.0000004 Gradient time: CPU 8556.03 s wall 786.20 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 140 1164 0 0 0 0 0 0 Cartesian Hessian Update Hessian updated using BFGS update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 3 Coordinates (Angstroms) ATOM X Y Z 1 C 2.2031271079 -2.0952851495 0.7409399403 2 C 1.3921545405 -3.1136921810 1.2852128342 3 C 1.3351613733 -1.1693287988 0.0450237291 4 C 0.0095700626 -1.6890065270 0.1634930146 5 N 0.0656715246 -2.8689104356 0.9133773105 6 C -1.0463427242 -3.3876422948 1.6208961346 7 C -1.9402537978 -2.5015521355 2.2346456871 8 C -3.0315344401 -3.0084946762 2.9247574515 9 C -3.1999737136 -4.3952260956 3.0121528890 10 C -2.3209207173 -5.2856450628 2.4233814018 11 C -1.2400918924 -4.7711347285 1.7078121872 12 H -0.5524594529 -5.4415261309 1.1983837729 13 H -1.7665408727 -1.4312742738 2.1635877690 14 H -2.4759913966 -6.3590893317 2.4983609663 15 C -4.0865902561 -2.2520450567 3.6272166783 16 C -5.0315234224 -3.0802997270 4.2391384142 17 S -4.6534792448 -4.8065669062 3.9644999845 18 C -6.1132317939 -2.5869522588 4.9485295412 19 C -6.2494391183 -1.2017588779 5.0471667636 20 C -4.2363139591 -0.8703496846 3.7283878058 21 C -5.3191597131 -0.3560942215 4.4406701287 22 H -3.5265223272 -0.1939043316 3.2567020398 23 H -6.8307776418 -3.2590965622 5.4129059344 24 H -5.4363434731 0.7223474768 4.5218945126 25 H -7.0862794580 -0.7808740765 5.5995541625 26 O -4.2755742449 -5.4597382243 5.2178989245 27 O -5.6722837894 -5.4238596368 3.1148633052 28 C 1.9059049342 -4.0991359005 2.1234610177 29 C 3.5689950079 -2.0730404221 1.0562670276 30 C 3.2697597907 -4.0695499308 2.3997788423 31 C 4.0928660751 -3.0662891908 1.8749199652 32 H 1.2681874280 -4.8590213365 2.5652910434 33 H 3.6964714472 -4.8360124804 3.0426706652 34 H 4.2079674320 -1.2794636776 0.6804938114 35 H 5.1548952827 -3.0634946829 2.1102323619 36 C -2.1134510300 -2.2178285524 -1.1498324793 37 C -3.1718532315 -1.4392702829 -1.6605400424 38 C -1.1691217491 -1.3184803726 -0.5254388127 39 C -1.7207959511 -0.0047383561 -0.6415252466 40 N -2.9334510121 -0.1000891208 -1.3282975863 41 C -3.5813516708 0.9848448893 -1.9631677794 42 C -4.9775127938 1.0734351445 -1.9151119897 43 C -5.6167546938 2.1255403855 -2.5631596122 44 C -4.8455315663 3.0788213527 -3.2306111074 45 C -3.4620104290 3.0130559604 -3.2788735205 46 C -2.8280340753 1.9511598302 -2.6431170218 47 H -1.7460056536 1.8593262881 -2.6738587122 48 H -5.5433172634 0.3303411133 -1.3582357142 49 H -2.8846803510 3.7634744516 -3.8131533796 50 C -7.0660559850 2.4016790755 -2.6335892382 51 C -7.3623455089 3.5605323706 -3.3564955084 52 S -5.8732677024 4.3381302869 -3.9692644157 53 C -8.6555010934 4.0133101613 -3.5517720073 54 C -9.6963157134 3.2693468494 -2.9946257603 55 C -8.1144056745 1.6673389177 -2.0839915821 56 C -9.4243091672 2.1086606676 -2.2692529197 57 H -7.9199881162 0.7594480993 -1.5169784864 58 H -8.8504685408 4.9188660836 -4.1210092631 59 H -10.2455712540 1.5377633197 -1.8418971370 60 O -5.8162073668 4.2592650827 -5.4287466659 61 O -5.6587855895 5.6273713521 -3.3122440796 62 C -4.1862053373 -1.9928448310 -2.4370780916 63 C -2.0840332049 -3.5926998906 -1.4193423773 64 C -4.1459059136 -3.3641772843 -2.6720178062 65 C -3.1073140948 -4.1568392761 -2.1691380868 66 H -4.9750818907 -1.3817927481 -2.8656484802 67 H -4.9318923764 -3.8221449765 -3.2681308217 68 H -1.2590259069 -4.2043462043 -1.0654615520 69 H -3.0966555918 -5.2240361752 -2.3775237930 70 C -2.2031271634 2.0952849741 0.7409399404 71 C -1.3921546017 3.1136919558 1.2852129355 72 C -1.3351614046 1.1693286219 0.0450237575 73 C -0.0095700993 1.6890063453 0.1634930816 74 N -0.0656715819 2.8689101950 0.9133774612 75 C 1.0463426681 3.3876421686 1.6208961853 76 C 1.9402538201 2.5015520933 2.2346457537 77 C 3.0315344517 3.0084947272 2.9247574407 78 C 3.1999736631 4.3952261607 3.0121527818 79 C 2.3209205889 5.2856450465 2.4233812804 80 C 1.2400917679 4.7711346169 1.7078121438 81 H 0.5524592733 5.4415259544 1.1983837193 82 H 1.7665409424 1.4312742174 2.1635879130 83 H 2.4759912192 6.3590893274 2.4983607641 84 C 4.0865903204 2.2520452032 3.6272166896 85 C 5.0315234744 3.0802999603 4.2391383324 86 S 4.6534792073 4.8065671036 3.9644998040 87 C 6.1132318848 2.5869525912 4.9485294692 88 C 6.2494392547 1.2017592217 5.0471668164 89 C 4.2363140748 0.8703498444 3.7283879312 90 C 5.3191598631 0.3560944792 4.4406702769 91 H 3.5265224499 0.1939044258 3.2567022488 92 H 6.8307777130 3.2590969601 5.4129057975 93 H 5.4363436589 -0.7223472070 4.5218947612 94 H 7.0862796377 0.7808744959 5.5995542094 95 O 4.2755742050 5.4597384729 5.2178987175 96 O 5.6722836938 5.4238598397 3.1148630586 97 C -1.9059050261 4.0991357171 2.1234610449 98 C -3.5689950761 2.0730402636 1.0562669792 99 C -3.2697599190 4.0695498324 2.3997787285 100 C -4.0928661773 3.0662890880 1.8749198305 101 H -1.2681875339 4.8590211387 2.5652910909 102 H -3.6964716148 4.8360124456 3.0426704499 103 H -4.2079675075 1.2794635465 0.6804937142 104 H -5.1548954075 3.0634946228 2.1102321317 105 C 2.1134509971 2.2178284180 -1.1498323649 106 C 3.1718532120 1.4392701764 -1.6605399427 107 C 1.1691217172 1.3184802111 -0.5254387438 108 C 1.7207959239 0.0047382072 -0.6415252346 109 N 2.9334509915 0.1000889983 -1.3282975407 110 C 3.5813516641 -0.9848449794 -1.9631677727 111 C 4.9775127874 -1.0734352344 -1.9151119564 112 C 5.6167547042 -2.1255404286 -2.5631596289 113 C 4.8455315969 -3.0788213605 -3.2306111916 114 C 3.4620104635 -3.0130559718 -3.2788736345 115 C 2.8280340895 -1.9511598770 -2.6431170928 116 H 1.7460056667 -1.8593263403 -2.6738587991 117 H 5.5433172440 -0.3303412290 -1.3582356347 118 H 2.8846803982 -3.7634744555 -3.8131535184 119 C 7.0660560007 -2.4016790840 -2.6335892724 120 C 7.3623455501 -3.5605323153 -3.3564956281 121 S 5.8732677575 -4.3381302495 -3.9692645430 122 C 8.6555011453 -4.0133100487 -3.5517721833 123 C 9.6963157500 -3.2693467392 -2.9946259062 124 C 8.1144056757 -1.6673389344 -2.0839915763 125 C 9.4243091786 -2.1086606259 -2.2692529734 126 H 7.9199880979 -0.7594481659 -1.5169784080 127 H 8.8504686107 -4.9188659269 -4.1210094873 128 H 10.2455712516 -1.5377632986 -1.8418971377 129 O 5.8162074038 -4.2592649292 -5.4287467876 130 O 5.6587856822 -5.6273713719 -3.3122443091 131 C 4.1862053529 1.9928447593 -2.4370779216 132 C 2.0840332293 3.5926997856 -1.4193421223 133 C 4.1459059463 3.3641772296 -2.6720175426 134 C 3.1073141411 4.1568392053 -2.1691377752 135 H 4.9750819119 1.3817926954 -2.8656483237 136 H 4.9318924368 3.8221449583 -3.2681304925 137 H 1.2590259143 4.2043460798 -1.0654613236 138 H 3.0966556802 5.2240361276 -2.3775233725 139 H -10.7246328468 3.5966293249 -3.1282435013 140 H 10.7246328961 -3.5966291417 -3.1282437376 Point Group: c1 Number of degrees of freedom: 414 Energy is -5483.571619221 Hessian updated using BFGS update 222 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.007443 0.007498 0.013112 0.013125 0.013665 0.014909 0.015563 0.015644 0.016194 0.016677 0.017673 0.017912 0.017936 0.018464 0.018677 0.018852 0.018927 0.019304 0.019540 0.019568 0.019742 0.019910 0.019910 0.019927 0.020245 0.020414 0.020439 0.020568 0.020596 0.020927 0.020969 0.022233 0.022545 0.022664 0.022751 0.022781 0.022894 0.022914 0.022953 0.022985 0.023009 0.023023 0.023055 0.023069 0.023071 0.023072 0.023078 0.023085 0.023098 0.023188 0.023193 0.023239 0.023252 0.023291 0.023346 0.023443 0.023467 0.023478 0.023508 0.023565 0.023582 0.023636 0.023812 0.023848 0.023941 0.023975 0.037828 0.064340 0.096593 0.096605 0.096687 0.097477 0.097663 0.109762 0.109929 0.121582 0.121692 0.159500 0.159940 0.159953 0.159963 0.159965 0.159972 0.159976 0.159978 0.159988 0.159990 0.159992 0.159994 0.159997 0.159998 0.159999 0.160000 0.160000 0.160000 0.160000 0.160324 0.174283 0.219265 0.219928 0.219960 0.219980 0.220000 0.220000 0.222129 0.224493 0.224554 0.225642 0.226032 0.226053 0.227011 0.229418 0.234808 0.235319 0.240911 0.242452 0.243593 0.244305 0.244622 0.245180 0.246024 0.246085 0.246276 0.246852 0.248057 0.248156 0.249298 0.249912 0.249967 0.249970 0.249998 0.268013 0.268551 0.270311 0.270656 0.272637 0.340651 0.341633 0.344590 0.350373 0.350542 0.350542 0.350663 0.350710 0.350846 0.350944 0.350954 0.351094 0.351156 0.351170 0.351182 0.351248 0.351355 0.351356 0.351436 0.351457 0.351542 0.352111 0.352370 0.352606 0.352792 0.352857 0.352873 0.353270 0.365166 0.367150 0.369453 0.374319 0.392956 0.394089 0.406733 0.407085 0.414328 0.414878 0.418185 0.422933 0.423884 0.424905 0.426386 0.426832 0.427183 0.430073 0.432368 0.433694 0.436530 0.440178 0.442749 0.442768 0.443307 0.449031 0.449303 0.452424 0.454647 0.457248 0.457794 0.457806 0.458400 0.459082 0.459588 0.461034 0.461035 0.464299 0.464318 0.466151 0.466645 0.466645 0.466920 0.466960 0.471521 0.472239 0.472958 0.473123 0.473540 0.475307 0.477999 0.478688 0.480007 0.902873 0.903499 0.904400 0.904402 0.904782 Minimum search - taking simple RFO step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00001185 Step Taken. Stepsize is 0.020828 Maximum Tolerance Cnvgd? Gradient 0.000494 0.000300 NO Displacement 0.007656 0.001200 NO Energy change -0.000010 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.403715 ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 2.2047963771 -2.0935493322 0.7315463349 2 C 1.3947482235 -3.1119214551 1.2772882742 3 C 1.3359640564 -1.1681630901 0.0362733339 4 C 0.0110164591 -1.6889378374 0.1547684322 5 N 0.0679046777 -2.8679252289 0.9056547424 6 C -1.0445081237 -3.3854775546 1.6129930953 7 C -1.9368817430 -2.4976686364 2.2262654976 8 C -3.0301599648 -3.0023176199 2.9146205826 9 C -3.2025133479 -4.3886142052 3.0003595518 10 C -2.3252762795 -5.2808572309 2.4115475313 11 C -1.2421934803 -4.7685723620 1.6977772710 12 H -0.5567465374 -5.4402011965 1.1870911898 13 H -1.7605691782 -1.4277640980 2.1560457321 14 H -2.4837705431 -6.3539237572 2.4846241855 15 C -4.0838339239 -2.2435560553 3.6165129050 16 C -5.0319305709 -3.0697432944 4.2262511324 17 S -4.6583757328 -4.7968125586 3.9504101692 18 C -6.1131518184 -2.5740170550 4.9346816725 19 C -6.2453967710 -1.1885275240 5.0346938090 20 C -4.2295497071 -0.8615363734 3.7190395387 21 C -5.3117842492 -0.3449092615 4.4304836537 22 H -3.5170444424 -0.1866740832 3.2490978622 23 H -6.8332363493 -3.2445830876 5.3973866155 24 H -5.4258863137 0.7337692097 4.5129538827 25 H -7.0816852675 -0.7657792543 5.5864776665 26 O -4.2838410347 -5.4522825348 5.2036246946 27 O -5.6778202158 -5.4104226495 3.0988752908 28 C 1.9099219454 -4.0956518769 2.1167570055 29 C 3.5709500979 -2.0700734802 1.0453630482 30 C 3.2739576202 -4.0646350776 2.3920315294 31 C 4.0961237356 -3.0617858516 1.8649343634 32 H 1.2732940749 -4.8552289239 2.5605424232 33 H 3.7016142018 -4.8297563337 3.0358747411 34 H 4.2090307261 -1.2765985571 0.6676819101 35 H 5.1583050093 -3.0579307622 2.0995075634 36 C -2.1137282012 -2.2200449660 -1.1544715954 37 C -3.1735721028 -1.4425836908 -1.6638445599 38 C -1.1684072726 -1.3195784840 -0.5332935784 39 C -1.7209541999 -0.0063707266 -0.6494636996 40 N -2.9352751895 -0.1030278401 -1.3328562308 41 C -3.5863665805 0.9816111690 -1.9647407875 42 C -4.9820445513 1.0712089936 -1.9075833004 43 C -5.6245914613 2.1240337786 -2.5510553380 44 C -4.8569742605 3.0769359181 -3.2231742225 45 C -3.4738432017 3.0102235717 -3.2802880267 46 C -2.8366044516 1.9478030835 -2.6487563702 47 H -1.7548272745 1.8554924561 -2.6859739208 48 H -5.5447633894 0.3288542137 -1.3466264805 49 H -2.8993535491 3.7605208557 -3.8177868845 50 C -7.0740471076 2.4013808117 -2.6117687486 51 C -7.3741206684 3.5606812588 -3.3323601494 52 S -5.8885007999 4.3372490547 -3.9547516425 53 C -8.6681589284 4.0144647216 -3.5191384078 54 C -9.7058841951 3.2711381914 -2.9554122153 55 C -8.1193193971 1.6676908349 -2.0555166293 56 C -9.4300485252 2.1100527490 -2.2321249243 57 H -7.9218809278 0.7595303101 -1.4899734412 58 H -8.8661042580 4.9202989576 -4.0868924686 59 H -10.2489281235 1.5396687865 -1.7995521966 60 O -5.8411129232 4.2586796219 -5.4145944087 61 O -5.6686445080 5.6261425966 -3.2988243038 62 C -4.1893515482 -1.9977093634 -2.4373879212 63 C -2.0845355710 -3.5953546364 -1.4215248747 64 C -4.1489126606 -3.3693481851 -2.6704672119 65 C -3.1091045619 -4.1609551034 -2.1683981035 66 H -4.9795474478 -1.3877369817 -2.8650125162 67 H -4.9360386475 -3.8284772226 -3.2641653241 68 H -1.2588546209 -4.2062672126 -1.0678594495 69 H -3.0986054419 -5.2284988528 -2.3749495834 70 C -2.2047963890 2.0935494650 0.7315461669 71 C -1.3947482379 3.1119215782 1.2772881164 72 C -1.3359640493 1.1681631929 0.0362732220 73 C -0.0110164529 1.6889379482 0.1547683128 74 N -0.0679046742 2.8679252774 0.9056547043 75 C 1.0445081136 3.3854775893 1.6129930779 76 C 1.9368817479 2.4976686374 2.2262654133 77 C 3.0301599498 3.0023175867 2.9146205455 78 C 3.2025133048 4.3886141700 3.0003596341 79 C 2.3252762422 5.2808572255 2.4115476511 80 C 1.2421934620 4.7685723942 1.6977773387 81 H 0.5567465176 5.4402012562 1.1870912953 82 H 1.7605691914 1.4277641011 2.1560455705 83 H 2.4837705058 6.3539237479 2.4846243610 84 C 4.0838339234 2.2435559857 3.6165128033 85 C 5.0319305316 3.0697431961 4.2262511389 86 S 4.6583756624 4.7968124753 3.9504103164 87 C 6.1131517822 2.5740169217 4.9346816510 88 C 6.2453967690 1.1885273839 5.0346936682 89 C 4.2295497511 0.8615362992 3.7190393016 90 C 5.3117842916 0.3449091500 4.4304833991 91 H 3.5170445162 0.1866740287 3.2490975521 92 H 6.8332362910 3.2445829316 5.3973866602 93 H 5.4258863685 -0.7337693243 4.5129535584 94 H 7.0816853030 0.7657790856 5.5864774513 95 O 4.2838409156 5.4522823201 5.2036248970 96 O 5.6778201489 5.4104226747 3.0988755195 97 C -1.9099219720 4.0956520534 2.1167567709 98 C -3.5709501095 2.0700736244 1.0453628884 99 C -3.2739576756 4.0646353334 2.3920311920 100 C -4.0961237814 3.0617860755 1.8649340895 101 H -1.2732941018 4.8552290983 2.5605421865 102 H -3.7016142805 4.8297566639 3.0358743011 103 H -4.2090307442 1.2765987038 0.6676817536 104 H -5.1583050659 3.0579310120 2.0995072489 105 C 2.1137282485 2.2200449891 -1.1544716857 106 C 3.1735721679 1.4425836736 -1.6638445591 107 C 1.1684073108 1.3195785528 -0.5332936198 108 C 1.7209542218 0.0063707836 -0.6494636701 109 N 2.9352752280 0.1030278403 -1.3328561747 110 C 3.5863665919 -0.9816111940 -1.9647407175 111 C 4.9820445623 -1.0712090405 -1.9075832486 112 C 5.6245914486 -2.1240338210 -2.5510553094 113 C 4.8569742280 -3.0769359270 -3.2231742167 114 C 3.4738431768 -3.0102235549 -3.2802880137 115 C 2.8366044463 -1.9478030710 -2.6487563291 116 H 1.7548272703 -1.8554924134 -2.6859738761 117 H 5.5447634168 -0.3288542804 -1.3466264209 118 H 2.8993535068 -3.7605208335 -3.8177868612 119 C 7.0740470888 -2.4013808747 -2.6117687413 120 C 7.3741206280 -3.5606812940 -3.3323601971 121 S 5.8885007426 -4.3372490518 -3.9547516903 122 C 8.6681588800 -4.0144647579 -3.5191384967 123 C 9.7058841664 -3.2711382511 -2.9554123047 124 C 8.1193193956 -1.6676909348 -2.0555166073 125 C 9.4300485177 -2.1100528422 -2.2321249553 126 H 7.9218809509 -0.7595304353 -1.4899733697 127 H 8.8661041911 -4.9202989767 -4.0868925871 128 H 10.2489281296 -1.5396688599 -1.7995522808 129 O 5.8411128297 -4.2586795487 -5.4145944497 130 O 5.6686444556 -5.6261426259 -3.2988244163 131 C 4.1893516282 1.9977092938 -2.4373879357 132 C 2.0845356750 3.5953546585 -1.4215249831 133 C 4.1489127745 3.3693481083 -2.6704672795 134 C 3.1091046924 4.1609550793 -2.1683982132 135 H 4.9795475200 1.3877368793 -2.8650124934 136 H 4.9360387901 3.8284771076 -3.2641653844 137 H 1.2588547139 4.2062672564 -1.0678596418 138 H 3.0986056109 5.2284988272 -2.3749497155 139 H -10.7347984245 3.5992250011 -3.0822520052 140 H 10.7347983999 -3.5992250052 -3.0822522219 ---------------------------------------------------------------- Nuclear Repulsion Energy = 18859.38352363 hartrees There are 340 alpha and 340 beta electrons Nucleus-field energy = 0.0000000445 hartrees Requested basis set is 6-31G(d) There are 476 shells and 1544 basis functions A cutoff of 1.0D-11 yielded 28592 shell pairs There are 322182 function pairs Smallest overlap matrix eigenvalue = 1.66E-04 Guess MOs from SCF MO coefficient file ----------------------------------------------------------------------- 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 A restricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-08 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -5483.6476564698 3.06e-05 2 -5483.6481878759 5.52e-06 3 -5483.6482123720 2.62e-06 4 -5483.6482137564 1.61e-06 5 -5483.6482144684 3.39e-07 6 -5483.6482145014 1.22e-07 7 -5483.6482145070 3.49e-08 8 -5483.6482145092 1.78e-08 9 -5483.6482145119 8.07e-09 Convergence criterion met --------------------------------------- SCF time: CPU 2149.53s wall 160.00s SCF energy in the final basis set = -5483.6482145119 Total energy in the final basis set = -5483.6482145119 CIS/TDDFT memory preview: -------------------------- NOV = NOa*NVa + NOb*NVb = 818720 NRoots = 2, max iter = 300, max vectors = 600 Size of each subspace vector: 6.25 Mb Davidson algorithm may add up to 2 x NOV x NRoots (= 25.0 Mb) per iteration Max memory = 7495.6 Mb (worst case scenario) Currently available memory = 5000.0 Mb In case of problems: (a) increase memory (MEM_TOTAL = 7496 can hold 600 subspace vectors), or (b) request fewer states (CIS_N_ROOTS = 1 will fit in current MEM_TOTAL), or (c) reduce MAX_CIS_SUBSPACE (= 400 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 CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 2 0.000129 0.000089 2 0 2 0.000063 0.000034 3 0 2 0.000033 0.000019 4 0 2 0.000018 0.000012 5 0 2 0.000013 0.000009 6 0 2 0.000011 0.000010 7 1 1 0.000007 0.000006 8 1 1 0.000005 0.000005 9 1 1 0.000004 0.000004 10 1 1 0.000003 0.000002 11 1 1 0.000002 0.000002 12 1 1 0.000002 0.000001 13 1 1 0.000002 0.000001 14 1 1 0.000002 0.000002 15 1 1 0.000002 0.000002 16 1 1 0.000002 0.000001 17 1 1 0.000002 0.000001 18 2 0 0.000001 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 2.0844 Total energy for state 1: -5483.57161549 au Multiplicity: Singlet Trans. Mom.: -0.0000 X 0.0000 Y -0.0061 Z Strength : 0.0000018701 D( 340) --> V( 1) amplitude = 0.9566 Excited state 2: excitation energy (eV) = 3.3241 Total energy for state 2: -5483.52605619 au Multiplicity: Singlet Trans. Mom.: 0.3380 X -0.5333 Y 0.0000 Z Strength : 0.0324702515 D( 338) --> V( 1) amplitude = -0.3033 D( 340) --> V( 2) amplitude = 0.8294 D( 340) --> V( 4) amplitude = -0.3193 --------------------------------------------------- Calculating Relaxed Density --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 2 0.000099 0.000059 2 0 2 0.000040 0.000022 3 0 2 0.000018 0.000009 4 0 2 0.000008 0.000004 5 0 2 0.000004 0.000002 6 2 0 0.000000 0.000000 Roots Converged --------------------------------------------------- SETman timing summary (seconds) CPU time 22422.08s System time 0.00s Wall time 1980.42s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -89.1234 -89.1234 -89.1225 -89.1225 -19.1941 -19.1941 -19.1940 -19.1940 -19.1931 -19.1931 -19.1931 -19.1931 -14.4632 -14.4632 -14.4625 -14.4625 -10.3130 -10.3130 -10.3119 -10.3119 -10.3000 -10.3000 -10.2999 -10.2999 -10.2869 -10.2869 -10.2856 -10.2856 -10.2842 -10.2842 -10.2833 -10.2833 -10.2829 -10.2829 -10.2824 -10.2824 -10.2815 -10.2815 -10.2813 -10.2813 -10.2802 -10.2802 -10.2796 -10.2796 -10.2757 -10.2757 -10.2752 -10.2752 -10.2734 -10.2734 -10.2710 -10.2710 -10.2700 -10.2700 -10.2696 -10.2696 -10.2693 -10.2693 -10.2689 -10.2689 -10.2684 -10.2684 -10.2665 -10.2665 -10.2648 -10.2648 -10.2648 -10.2648 -10.2638 -10.2638 -10.2630 -10.2630 -10.2601 -10.2601 -10.2579 -10.2579 -10.2555 -10.2555 -10.2516 -10.2516 -10.2505 -10.2505 -10.2482 -10.2482 -10.2478 -10.2478 -10.2461 -10.2461 -10.2439 -10.2439 -10.2438 -10.2438 -10.2426 -10.2426 -10.2389 -10.2389 -8.1879 -8.1879 -8.1870 -8.1870 -6.1418 -6.1418 -6.1416 -6.1416 -6.1414 -6.1414 -6.1409 -6.1409 -6.1407 -6.1407 -6.1405 -6.1405 -1.1752 -1.1752 -1.1741 -1.1741 -1.0931 -1.0879 -1.0875 -1.0832 -1.0674 -1.0674 -1.0664 -1.0664 -0.9889 -0.9888 -0.9870 -0.9869 -0.9578 -0.9572 -0.9566 -0.9560 -0.9367 -0.9348 -0.9330 -0.9293 -0.9221 -0.9041 -0.9032 -0.8976 -0.8881 -0.8828 -0.8791 -0.8733 -0.8662 -0.8655 -0.8635 -0.8623 -0.8499 -0.8487 -0.8463 -0.8438 -0.8313 -0.8312 -0.8243 -0.8242 -0.8234 -0.8218 -0.8217 -0.8185 -0.8118 -0.8059 -0.8041 -0.7897 -0.7696 -0.7687 -0.7676 -0.7597 -0.7408 -0.7345 -0.7344 -0.7335 -0.7300 -0.7240 -0.7212 -0.7197 -0.6998 -0.6936 -0.6936 -0.6920 -0.6847 -0.6834 -0.6814 -0.6811 -0.6758 -0.6748 -0.6740 -0.6731 -0.6724 -0.6656 -0.6640 -0.6632 -0.6488 -0.6475 -0.6465 -0.6321 -0.6197 -0.6184 -0.6163 -0.6108 -0.6059 -0.6059 -0.6043 -0.6041 -0.5921 -0.5918 -0.5863 -0.5856 -0.5795 -0.5777 -0.5739 -0.5701 -0.5690 -0.5661 -0.5615 -0.5579 -0.5555 -0.5553 -0.5550 -0.5538 -0.5499 -0.5430 -0.5426 -0.5419 -0.5363 -0.5344 -0.5337 -0.5316 -0.5280 -0.5280 -0.5258 -0.5255 -0.5254 -0.5249 -0.5244 -0.5240 -0.5235 -0.5233 -0.5206 -0.5203 -0.5177 -0.5172 -0.5165 -0.5162 -0.5147 -0.5146 -0.5135 -0.5133 -0.5101 -0.5084 -0.5083 -0.5072 -0.5031 -0.4974 -0.4968 -0.4959 -0.4913 -0.4905 -0.4888 -0.4884 -0.4829 -0.4815 -0.4813 -0.4804 -0.4737 -0.4694 -0.4689 -0.4685 -0.4629 -0.4619 -0.4611 -0.4603 -0.4581 -0.4574 -0.4564 -0.4538 -0.4445 -0.4441 -0.4424 -0.4420 -0.4370 -0.4361 -0.4356 -0.4343 -0.4342 -0.4327 -0.4307 -0.4305 -0.4230 -0.4181 -0.4163 -0.4159 -0.4146 -0.4127 -0.4124 -0.4098 -0.3927 -0.3912 -0.3901 -0.3892 -0.3892 -0.3885 -0.3883 -0.3883 -0.3872 -0.3866 -0.3849 -0.3822 -0.3731 -0.3731 -0.3719 -0.3718 -0.3668 -0.3643 -0.3617 -0.3537 -0.3536 -0.3527 -0.3526 -0.3500 -0.3391 -0.3363 -0.3357 -0.3346 -0.3338 -0.3338 -0.3319 -0.3312 -0.3139 -0.3127 -0.3116 -0.3099 -0.3099 -0.3047 -0.3037 -0.3030 -0.2888 -0.2741 -0.2738 -0.2348 -- Virtual -- -0.0490 -0.0308 -0.0288 -0.0275 -0.0238 -0.0115 -0.0083 -0.0072 -0.0061 0.0121 0.0138 0.0190 0.0199 0.0200 0.0240 0.0241 0.0495 0.0500 0.0509 0.0509 0.0578 0.0580 0.0608 0.0611 0.0648 0.0964 0.0971 0.1026 0.1044 0.1045 0.1059 0.1106 0.1123 0.1130 0.1144 0.1169 0.1174 0.1211 0.1225 0.1256 0.1370 0.1385 0.1406 0.1414 0.1423 0.1430 0.1442 0.1476 0.1515 0.1517 0.1524 0.1546 0.1649 0.1660 0.1665 0.1665 0.1756 0.1769 0.1809 0.1814 0.1841 0.1893 0.1923 0.1940 0.1953 0.1955 0.1990 0.1995 0.2017 0.2052 0.2062 0.2088 0.2113 0.2117 0.2143 0.2154 0.2155 0.2162 0.2166 0.2202 0.2221 0.2237 0.2246 0.2255 0.2259 0.2269 0.2286 0.2315 0.2343 0.2353 0.2368 0.2404 0.2409 0.2411 0.2445 0.2462 0.2464 0.2471 0.2482 0.2483 0.2510 0.2515 0.2571 0.2601 0.2632 0.2657 0.2709 0.2717 0.2741 0.2796 0.2796 0.2824 0.2843 0.2864 0.2876 0.2886 0.2909 0.2944 0.2959 0.2987 0.2992 0.3021 0.3062 0.3109 0.3150 0.3170 0.3189 0.3230 0.3237 0.3300 0.3311 0.3319 0.3330 0.3348 0.3364 0.3370 0.3406 0.3408 0.3470 0.3495 0.3582 0.3596 0.3602 0.3626 0.3648 0.3671 0.3676 0.3711 0.3729 0.3731 0.3752 0.3786 0.3822 0.3862 0.3882 0.3904 0.3992 0.4019 0.4042 0.4065 0.4088 0.4124 0.4144 0.4157 0.4178 0.4210 0.4218 0.4249 0.4251 0.4262 0.4274 0.4299 0.4304 0.4337 0.4456 0.4458 0.4532 0.4603 0.4604 0.4610 0.4613 0.4632 0.4634 0.4679 0.4708 0.4754 0.4767 0.4784 0.4788 0.4831 0.4886 0.4904 0.4918 0.5010 0.5029 0.5065 0.5101 0.5104 0.5137 0.5208 0.5264 0.5435 0.5437 0.5457 0.5488 0.5511 0.5531 0.5551 0.5556 0.5616 0.5632 0.5640 0.5650 0.5654 0.5663 0.5685 0.5698 0.5703 0.5721 0.5744 0.5755 0.5782 0.5799 0.5804 0.5811 0.5822 0.5829 0.5835 0.5895 0.5899 0.5911 0.5915 0.5925 0.5936 0.5947 0.5951 0.5958 0.5979 0.5985 0.5993 0.5995 0.6004 0.6014 0.6027 0.6039 0.6044 0.6069 0.6087 0.6090 0.6099 0.6112 0.6161 0.6163 0.6184 0.6213 0.6214 0.6225 0.6233 0.6271 0.6278 0.6279 0.6285 0.6298 0.6315 0.6351 0.6361 0.6362 0.6393 0.6405 0.6410 0.6414 0.6417 0.6423 0.6448 0.6453 0.6462 0.6468 0.6474 0.6482 0.6487 0.6492 0.6505 0.6511 0.6512 0.6548 0.6588 0.6615 0.6620 0.6634 0.6640 0.6647 0.6656 0.6679 0.6682 0.6688 0.6700 0.6701 0.6711 0.6714 0.6750 0.6766 0.6786 0.6788 0.6795 0.6806 0.6818 0.6839 0.6873 0.6892 0.6913 0.6923 0.6940 0.6942 0.6984 0.6995 0.7016 0.7052 0.7058 0.7075 0.7126 0.7202 0.7228 0.7270 0.7278 0.7309 0.7405 0.7424 0.7440 0.7445 0.7475 0.7490 0.7512 0.7517 0.7675 0.7675 0.7745 0.7762 0.7762 0.7796 0.7824 0.7839 0.7919 0.7994 0.8030 0.8031 0.8076 0.8099 0.8134 0.8146 0.8185 0.8211 0.8215 0.8238 0.8257 0.8266 0.8277 0.8277 0.8322 0.8390 0.8436 0.8463 0.8515 0.8519 0.8522 0.8537 0.8566 0.8571 0.8584 0.8584 0.8599 0.8604 0.8615 0.8619 0.8638 0.8645 0.8658 0.8717 0.8734 0.8754 0.8775 0.8775 0.8802 0.8831 0.8860 0.8867 0.8869 0.8882 0.8907 0.8915 0.8940 0.8952 0.8967 0.8987 0.8993 0.9032 0.9037 0.9059 0.9087 0.9107 0.9119 0.9141 0.9155 0.9163 0.9172 0.9182 0.9191 0.9204 0.9232 0.9250 0.9260 0.9266 0.9281 0.9310 0.9312 0.9333 0.9353 0.9370 0.9388 0.9397 0.9411 0.9418 0.9435 0.9437 0.9449 0.9453 0.9473 0.9481 0.9524 0.9536 0.9549 0.9550 0.9580 0.9599 0.9656 0.9673 0.9713 0.9715 0.9756 0.9781 0.9802 0.9817 0.9830 0.9863 0.9890 0.9909 0.9921 0.9924 0.9945 0.9964 1.0010 1.0051 1.0103 1.0133 1.0167 1.0178 1.0189 1.0200 1.0231 1.0246 1.0289 1.0312 1.0348 1.0396 1.0421 1.0433 1.0440 1.0483 1.0486 1.0510 1.0532 1.0541 1.0560 1.0575 1.0599 1.0637 1.0666 1.0675 1.0703 1.0733 1.0765 1.0767 1.0778 1.0784 1.0818 1.0827 1.0844 1.0862 1.0873 1.0884 1.0915 1.0928 1.0991 1.1027 1.1027 1.1036 1.1045 1.1049 1.1058 1.1069 1.1101 1.1103 1.1163 1.1196 1.1219 1.1237 1.1258 1.1296 1.1336 1.1380 1.1391 1.1436 1.1499 1.1510 1.1620 1.1644 1.1670 1.1676 1.1695 1.1767 1.1793 1.1830 1.1862 1.1894 1.1914 1.1917 1.1936 1.1981 1.2006 1.2017 1.2036 1.2124 1.2142 1.2224 1.2252 1.2273 1.2314 1.2339 1.2372 1.2383 1.2385 1.2405 1.2432 1.2472 1.2475 1.2505 1.2527 1.2549 1.2598 1.2619 1.2643 1.2655 1.2671 1.2705 1.2721 1.2746 1.2748 1.2784 1.2835 1.2875 1.2892 1.2953 1.2963 1.2974 1.3007 1.3042 1.3059 1.3112 1.3172 1.3206 1.3211 1.3238 1.3260 1.3277 1.3288 1.3291 1.3293 1.3311 1.3311 1.3326 1.3330 1.3383 1.3415 1.3510 1.3542 1.3618 1.3703 1.3740 1.3762 1.3776 1.3798 1.3816 1.3916 1.4005 1.4015 1.4106 1.4145 1.4152 1.4216 1.4219 1.4228 1.4272 1.4278 1.4319 1.4323 1.4381 1.4391 1.4435 1.4449 1.4482 1.4534 1.4541 1.4576 1.4603 1.4606 1.4642 1.4654 1.4676 1.4687 1.4692 1.4753 1.4774 1.4790 1.4832 1.4854 1.4867 1.4875 1.4888 1.4923 1.4945 1.4949 1.4985 1.4989 1.4991 1.5002 1.5018 1.5032 1.5060 1.5066 1.5090 1.5093 1.5109 1.5136 1.5154 1.5158 1.5165 1.5180 1.5193 1.5197 1.5219 1.5234 1.5270 1.5290 1.5304 1.5371 1.5387 1.5393 1.5425 1.5442 1.5458 1.5485 1.5486 1.5516 1.5526 1.5532 1.5550 1.5583 1.5632 1.5677 1.5805 1.5897 1.5909 1.5946 1.5955 1.5980 1.6079 1.6093 1.6149 1.6261 1.6280 1.6321 1.6401 1.6455 1.6459 1.6518 1.6673 1.6717 1.6856 1.6943 1.6950 1.6990 1.6990 1.7107 1.7240 1.7343 1.7365 1.7396 1.7400 1.7403 1.7406 1.7460 1.7477 1.7562 1.7655 1.7714 1.7746 1.7761 1.7811 1.7856 1.7915 1.7947 1.7975 1.8006 1.8026 1.8034 1.8043 1.8053 1.8086 1.8093 1.8188 1.8267 1.8286 1.8303 1.8338 1.8348 1.8403 1.8406 1.8417 1.8451 1.8460 1.8505 1.8509 1.8569 1.8581 1.8581 1.8589 1.8590 1.8614 1.8647 1.8669 1.8676 1.8683 1.8692 1.8694 1.8709 1.8720 1.8725 1.8733 1.8797 1.8818 1.8820 1.8847 1.8864 1.8883 1.8888 1.8902 1.8979 1.8991 1.9014 1.9031 1.9048 1.9062 1.9066 1.9083 1.9100 1.9118 1.9209 1.9230 1.9271 1.9302 1.9306 1.9323 1.9347 1.9356 1.9428 1.9453 1.9586 1.9605 1.9625 1.9649 1.9652 1.9655 1.9710 1.9729 1.9743 1.9751 1.9755 1.9780 1.9781 1.9878 1.9890 1.9895 1.9914 1.9941 1.9946 1.9982 2.0030 2.0031 2.0058 2.0061 2.0078 2.0087 2.0096 2.0114 2.0132 2.0160 2.0221 2.0248 2.0257 2.0290 2.0303 2.0344 2.0438 2.0517 2.0576 2.0631 2.0775 2.0870 2.0891 2.0902 2.0922 2.0926 2.0940 2.0951 2.0953 2.0978 2.1048 2.1068 2.1087 2.1127 2.1137 2.1165 2.1168 2.1196 2.1220 2.1268 2.1282 2.1317 2.1331 2.1352 2.1369 2.1407 2.1429 2.1456 2.1470 2.1500 2.1513 2.1523 2.1578 2.1596 2.1668 2.1674 2.1703 2.1766 2.1769 2.1790 2.1796 2.1817 2.1867 2.1869 2.1884 2.1911 2.1927 2.1961 2.1970 2.1976 2.1994 2.2010 2.2066 2.2084 2.2162 2.2172 2.2188 2.2196 2.2204 2.2232 2.2273 2.2303 2.2328 2.2348 2.2371 2.2399 2.2430 2.2442 2.2464 2.2504 2.2561 2.2572 2.2579 2.2589 2.2641 2.2651 2.2682 2.2685 2.2693 2.2707 2.2789 2.2809 2.2887 2.2897 2.2925 2.2965 2.2974 2.2989 2.3027 2.3091 2.3129 2.3138 2.3145 2.3171 2.3206 2.3219 2.3240 2.3321 2.3322 2.3360 2.3386 2.3406 2.3418 2.3443 2.3481 2.3523 2.3530 2.3531 2.3533 2.3550 2.3585 2.3596 2.3605 2.3625 2.3642 2.3722 2.3762 2.3812 2.3940 2.4021 2.4035 2.4082 2.4137 2.4216 2.4283 2.4307 2.4424 2.4472 2.4641 2.4704 2.4782 2.4874 2.4927 2.4934 2.5014 2.5072 2.5131 2.5140 2.5203 2.5260 2.5277 2.5311 2.5435 2.5474 2.5543 2.5615 2.5672 2.5717 2.5735 2.5818 2.5824 2.5876 2.5893 2.5904 2.5997 2.6031 2.6051 2.6126 2.6162 2.6238 2.6302 2.6345 2.6355 2.6363 2.6373 2.6410 2.6451 2.6506 2.6514 2.6652 2.6735 2.6755 2.6775 2.6839 2.6860 2.6875 2.6908 2.6946 2.6979 2.7015 2.7034 2.7057 2.7068 2.7095 2.7107 2.7138 2.7151 2.7195 2.7197 2.7257 2.7296 2.7316 2.7376 2.7384 2.7420 2.7460 2.7465 2.7534 2.7607 2.7624 2.7635 2.7656 2.7671 2.7754 2.7764 2.7793 2.7809 2.7919 2.7961 2.8010 2.8029 2.8060 2.8102 2.8116 2.8118 2.8159 2.8208 2.8251 2.8259 2.8293 2.8354 2.8388 2.8396 2.8399 2.8438 2.8531 2.8540 2.8573 2.8656 2.8722 2.8774 2.8782 2.8810 2.8816 2.8819 2.8820 2.8821 2.8912 2.8965 2.9013 2.9020 2.9187 2.9233 2.9288 2.9335 2.9420 2.9491 2.9574 2.9597 2.9601 2.9783 2.9801 2.9835 2.9935 3.0172 3.0179 3.0248 3.0460 3.0484 3.0488 3.0504 3.0639 3.0755 3.0839 3.1028 3.1198 3.1879 3.1929 3.1979 3.2160 3.2169 3.2264 3.2913 3.2918 3.2987 3.3002 3.3252 3.3369 3.3553 3.3605 3.3815 3.3901 3.3974 3.4030 3.4589 3.5020 3.5034 3.5052 3.5117 3.5129 3.5196 3.5228 3.5909 3.9723 3.9725 3.9737 3.9737 3.9958 3.9961 3.9966 3.9970 4.0513 4.0513 4.0524 4.0524 4.1304 4.1308 4.1328 4.1331 4.1381 4.1388 4.1401 4.1405 4.1514 4.1536 4.1550 4.1550 4.1554 4.1565 4.1596 4.1599 4.1627 4.1664 4.1707 4.1736 4.1977 4.1993 4.2000 4.2103 4.2145 4.2159 4.2214 4.2232 4.2250 4.2443 4.2493 4.2568 4.2603 4.2891 4.2917 4.2973 4.3025 4.3124 4.3128 4.3196 4.3471 4.3523 4.3572 4.3623 4.3728 4.3795 4.3904 4.3952 4.3964 4.4022 4.4154 4.4190 4.4408 4.4606 4.4677 4.4714 4.4785 4.4832 4.4850 4.4861 4.4888 4.5021 4.5076 4.5082 4.5478 4.5570 4.5585 4.5671 4.6637 4.6933 4.7031 4.7168 4.7253 4.7279 4.7364 4.7778 4.8489 4.8494 4.8544 4.8545 4.8840 4.8893 4.8937 4.9802 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.067773 2 C 0.295115 3 C -0.073465 4 C 0.246593 5 N -0.727619 6 C 0.241545 7 C -0.178163 8 C 0.085513 9 C -0.256821 10 C -0.203892 11 C -0.183177 12 H 0.200219 13 H 0.208180 14 H 0.214377 15 C 0.101876 16 C -0.265956 17 S 1.204485 18 C -0.192152 19 C -0.152261 20 C -0.184702 21 C -0.179507 22 H 0.199160 23 H 0.210318 24 H 0.186223 25 H 0.186153 26 O -0.497296 27 O -0.497783 28 C -0.186978 29 C -0.214107 30 C -0.184966 31 C -0.183447 32 H 0.184479 33 H 0.174322 34 H 0.172221 35 H 0.167619 36 C 0.063488 37 C 0.300430 38 C -0.069822 39 C 0.261767 40 N -0.740419 41 C 0.247594 42 C -0.225229 43 C 0.094918 44 C -0.259209 45 C -0.204276 46 C -0.147189 47 H 0.209692 48 H 0.200048 49 H 0.216052 50 C 0.103836 51 C -0.265488 52 S 1.205554 53 C -0.190553 54 C -0.151886 55 C -0.181017 56 C -0.174324 57 H 0.183066 58 H 0.212011 59 H 0.186845 60 O -0.495866 61 O -0.496812 62 C -0.188768 63 C -0.205706 64 C -0.183840 65 C -0.176853 66 H 0.181967 67 H 0.173836 68 H 0.172052 69 H 0.171734 70 C 0.067773 71 C 0.295115 72 C -0.073465 73 C 0.246593 74 N -0.727619 75 C 0.241545 76 C -0.178163 77 C 0.085513 78 C -0.256821 79 C -0.203892 80 C -0.183177 81 H 0.200219 82 H 0.208180 83 H 0.214377 84 C 0.101876 85 C -0.265956 86 S 1.204485 87 C -0.192152 88 C -0.152261 89 C -0.184702 90 C -0.179507 91 H 0.199160 92 H 0.210318 93 H 0.186223 94 H 0.186153 95 O -0.497296 96 O -0.497783 97 C -0.186978 98 C -0.214107 99 C -0.184967 100 C -0.183447 101 H 0.184479 102 H 0.174322 103 H 0.172221 104 H 0.167619 105 C 0.063488 106 C 0.300430 107 C -0.069822 108 C 0.261767 109 N -0.740419 110 C 0.247594 111 C -0.225229 112 C 0.094918 113 C -0.259209 114 C -0.204276 115 C -0.147189 116 H 0.209692 117 H 0.200048 118 H 0.216052 119 C 0.103836 120 C -0.265488 121 S 1.205554 122 C -0.190553 123 C -0.151886 124 C -0.181017 125 C -0.174324 126 H 0.183066 127 H 0.212011 128 H 0.186845 129 O -0.495866 130 O -0.496812 131 C -0.188768 132 C -0.205706 133 C -0.183840 134 C -0.176853 135 H 0.181967 136 H 0.173836 137 H 0.172052 138 H 0.171734 139 H 0.188491 140 H 0.188491 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) -0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0000 Z 2.5449 Tot 2.5449 Quadrupole Moments (Debye-Ang) XX -475.2904 XY -33.1954 YY -643.2912 XZ -0.0000 YZ -0.0000 ZZ -624.4953 Octopole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0000 XYY 0.0000 YYY 0.0000 XXZ -38.2464 XYZ -450.3849 YYZ -125.8490 XZZ -0.0000 YZZ -0.0000 ZZZ 40.1403 Hexadecapole Moments (Debye-Ang^3) XXXX -60810.2788 XXXY -946.0201 XXYY -21407.6875 XYYY 2835.6058 YYYY -39383.5604 XXXZ -0.0003 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0001 XXZZ -17504.3355 XYZZ 1067.1797 YYZZ -13499.0939 XZZZ -0.0002 YZZZ -0.0001 ZZZZ -32626.0128 ----------------------------------------------------------------- Calculating analytic gradient of the CIS energy CIS relaxed dipole moment 1 1 -0.0000001 2 -0.0000001 3 0.8941467 Magnitude: 0.894 au 2.273 Debye CIS 1 State Energy is -5483.5716154920 Gradient of the state energy (including CIS Excitation Energy) 1 2 3 4 5 6 1 0.0000040 0.0000112 0.0000370 0.0000084 -0.0000829 0.0000257 2 0.0000010 0.0000192 -0.0000023 -0.0000103 0.0000174 0.0000567 3 -0.0000419 0.0000472 0.0000705 0.0000081 -0.0000676 0.0000301 7 8 9 10 11 12 1 0.0000030 0.0000099 0.0000027 0.0000042 -0.0000276 -0.0000427 2 -0.0000018 -0.0000090 0.0000195 -0.0000041 -0.0000279 0.0000038 3 -0.0000744 -0.0000125 0.0000005 -0.0000081 -0.0000403 -0.0000257 13 14 15 16 17 18 1 -0.0000011 0.0000017 0.0000013 0.0000039 -0.0000178 0.0000065 2 0.0000073 0.0000004 0.0000015 0.0000023 0.0000025 -0.0000017 3 -0.0000158 -0.0000030 -0.0000031 0.0000020 0.0000089 -0.0000088 19 20 21 22 23 24 1 0.0000062 -0.0000116 -0.0000007 0.0000116 0.0000033 -0.0000057 2 0.0000041 -0.0000048 -0.0000019 0.0000070 -0.0000000 -0.0000027 3 -0.0000033 0.0000015 0.0000035 -0.0000089 -0.0000007 0.0000032 25 26 27 28 29 30 1 0.0000017 0.0000083 0.0000106 0.0000465 -0.0000200 0.0000000 2 -0.0000016 -0.0000027 0.0000019 -0.0000199 -0.0000466 0.0000090 3 -0.0000023 -0.0000017 -0.0000042 0.0000265 -0.0000700 -0.0000022 31 32 33 34 35 36 1 0.0000020 0.0000435 0.0000049 0.0000479 -0.0000065 0.0000127 2 0.0000143 0.0000290 0.0000049 0.0000559 0.0000136 -0.0000238 3 -0.0000189 0.0000081 -0.0000019 -0.0000864 0.0000051 0.0000166 37 38 39 40 41 42 1 0.0000051 -0.0000316 0.0000384 0.0000007 -0.0000083 -0.0000051 2 0.0000060 0.0000207 -0.0000257 0.0000625 -0.0000197 0.0000188 3 -0.0000365 0.0000706 -0.0000745 0.0000768 0.0000638 0.0000701 43 44 45 46 47 48 1 0.0000136 -0.0000147 0.0000031 0.0000168 -0.0000138 0.0000072 2 0.0000023 0.0000043 -0.0000273 0.0000549 0.0000067 0.0000569 3 0.0000085 0.0000009 0.0000087 0.0000183 -0.0000091 0.0000301 49 50 51 52 53 54 1 0.0000020 -0.0000034 -0.0000002 0.0000122 0.0000006 0.0000042 2 -0.0000030 -0.0000081 0.0000030 -0.0000053 -0.0000012 0.0000021 3 -0.0000014 0.0000025 0.0000099 -0.0000028 -0.0000028 0.0000008 55 56 57 58 59 60 1 -0.0000007 0.0000044 0.0000020 0.0000026 0.0000006 -0.0000031 2 0.0000013 -0.0000090 -0.0000008 -0.0000048 -0.0000020 0.0000007 3 0.0000047 -0.0000081 0.0000034 -0.0000002 0.0000004 -0.0000011 61 62 63 64 65 66 1 -0.0000048 -0.0000133 -0.0000183 0.0000049 0.0000099 0.0000254 2 0.0000011 -0.0000386 -0.0000052 0.0000006 0.0000040 -0.0000472 3 0.0000012 -0.0000117 0.0000292 -0.0000071 0.0000015 -0.0000096 67 68 69 70 71 72 1 0.0000005 0.0000046 0.0000030 -0.0000040 -0.0000112 -0.0000370 2 -0.0000030 -0.0000113 0.0000004 -0.0000010 -0.0000192 0.0000023 3 0.0000027 0.0000275 0.0000027 -0.0000419 0.0000472 0.0000705 73 74 75 76 77 78 1 -0.0000084 0.0000829 -0.0000257 -0.0000030 -0.0000099 -0.0000027 2 0.0000103 -0.0000174 -0.0000567 0.0000018 0.0000090 -0.0000195 3 0.0000081 -0.0000676 0.0000301 -0.0000744 -0.0000125 0.0000005 79 80 81 82 83 84 1 -0.0000042 0.0000276 0.0000427 0.0000011 -0.0000017 -0.0000013 2 0.0000041 0.0000279 -0.0000038 -0.0000073 -0.0000004 -0.0000015 3 -0.0000081 -0.0000403 -0.0000257 -0.0000158 -0.0000030 -0.0000031 85 86 87 88 89 90 1 -0.0000039 0.0000178 -0.0000065 -0.0000062 0.0000116 0.0000007 2 -0.0000023 -0.0000025 0.0000017 -0.0000041 0.0000048 0.0000019 3 0.0000020 0.0000089 -0.0000088 -0.0000033 0.0000015 0.0000035 91 92 93 94 95 96 1 -0.0000116 -0.0000033 0.0000057 -0.0000017 -0.0000083 -0.0000106 2 -0.0000070 0.0000000 0.0000027 0.0000016 0.0000027 -0.0000019 3 -0.0000089 -0.0000007 0.0000032 -0.0000023 -0.0000017 -0.0000042 97 98 99 100 101 102 1 -0.0000465 0.0000200 -0.0000000 -0.0000020 -0.0000435 -0.0000049 2 0.0000199 0.0000466 -0.0000090 -0.0000143 -0.0000290 -0.0000049 3 0.0000265 -0.0000700 -0.0000022 -0.0000189 0.0000081 -0.0000019 103 104 105 106 107 108 1 -0.0000479 0.0000065 -0.0000127 -0.0000051 0.0000316 -0.0000384 2 -0.0000559 -0.0000136 0.0000238 -0.0000060 -0.0000207 0.0000257 3 -0.0000864 0.0000051 0.0000166 -0.0000365 0.0000706 -0.0000745 109 110 111 112 113 114 1 -0.0000007 0.0000083 0.0000051 -0.0000136 0.0000147 -0.0000031 2 -0.0000625 0.0000197 -0.0000188 -0.0000023 -0.0000043 0.0000273 3 0.0000768 0.0000638 0.0000701 0.0000085 0.0000009 0.0000087 115 116 117 118 119 120 1 -0.0000168 0.0000138 -0.0000072 -0.0000020 0.0000034 0.0000002 2 -0.0000549 -0.0000067 -0.0000569 0.0000030 0.0000081 -0.0000030 3 0.0000183 -0.0000091 0.0000301 -0.0000014 0.0000025 0.0000099 121 122 123 124 125 126 1 -0.0000122 -0.0000006 -0.0000042 0.0000007 -0.0000044 -0.0000020 2 0.0000053 0.0000012 -0.0000021 -0.0000013 0.0000090 0.0000008 3 -0.0000028 -0.0000028 0.0000008 0.0000047 -0.0000081 0.0000034 127 128 129 130 131 132 1 -0.0000026 -0.0000006 0.0000031 0.0000048 0.0000133 0.0000183 2 0.0000048 0.0000020 -0.0000007 -0.0000011 0.0000386 0.0000052 3 -0.0000002 0.0000004 -0.0000011 0.0000012 -0.0000117 0.0000292 133 134 135 136 137 138 1 -0.0000049 -0.0000099 -0.0000254 -0.0000005 -0.0000046 -0.0000030 2 -0.0000006 -0.0000040 0.0000472 0.0000030 0.0000113 -0.0000004 3 -0.0000071 0.0000015 -0.0000096 0.0000027 0.0000275 0.0000027 139 140 1 0.0000000 -0.0000000 2 -0.0000008 0.0000008 3 0.0000006 0.0000006 Gradient time: CPU 8538.83 s wall 782.08 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 140 1164 0 0 0 0 0 0 Cartesian Hessian Update Hessian updated using BFGS update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 4 Coordinates (Angstroms) ATOM X Y Z 1 C 2.2047963771 -2.0935493322 0.7315463349 2 C 1.3947482235 -3.1119214551 1.2772882742 3 C 1.3359640564 -1.1681630901 0.0362733339 4 C 0.0110164591 -1.6889378374 0.1547684322 5 N 0.0679046777 -2.8679252289 0.9056547424 6 C -1.0445081237 -3.3854775546 1.6129930953 7 C -1.9368817430 -2.4976686364 2.2262654976 8 C -3.0301599648 -3.0023176199 2.9146205826 9 C -3.2025133479 -4.3886142052 3.0003595518 10 C -2.3252762795 -5.2808572309 2.4115475313 11 C -1.2421934803 -4.7685723620 1.6977772710 12 H -0.5567465374 -5.4402011965 1.1870911898 13 H -1.7605691782 -1.4277640980 2.1560457321 14 H -2.4837705431 -6.3539237572 2.4846241855 15 C -4.0838339239 -2.2435560553 3.6165129050 16 C -5.0319305709 -3.0697432944 4.2262511324 17 S -4.6583757328 -4.7968125586 3.9504101692 18 C -6.1131518184 -2.5740170550 4.9346816725 19 C -6.2453967710 -1.1885275240 5.0346938090 20 C -4.2295497071 -0.8615363734 3.7190395387 21 C -5.3117842492 -0.3449092615 4.4304836537 22 H -3.5170444424 -0.1866740832 3.2490978622 23 H -6.8332363493 -3.2445830876 5.3973866155 24 H -5.4258863137 0.7337692097 4.5129538827 25 H -7.0816852675 -0.7657792543 5.5864776665 26 O -4.2838410347 -5.4522825348 5.2036246946 27 O -5.6778202158 -5.4104226495 3.0988752908 28 C 1.9099219454 -4.0956518769 2.1167570055 29 C 3.5709500979 -2.0700734802 1.0453630482 30 C 3.2739576202 -4.0646350776 2.3920315294 31 C 4.0961237356 -3.0617858516 1.8649343634 32 H 1.2732940749 -4.8552289239 2.5605424232 33 H 3.7016142018 -4.8297563337 3.0358747411 34 H 4.2090307261 -1.2765985571 0.6676819101 35 H 5.1583050093 -3.0579307622 2.0995075634 36 C -2.1137282012 -2.2200449660 -1.1544715954 37 C -3.1735721028 -1.4425836908 -1.6638445599 38 C -1.1684072726 -1.3195784840 -0.5332935784 39 C -1.7209541999 -0.0063707266 -0.6494636996 40 N -2.9352751895 -0.1030278401 -1.3328562308 41 C -3.5863665805 0.9816111690 -1.9647407875 42 C -4.9820445513 1.0712089936 -1.9075833004 43 C -5.6245914613 2.1240337786 -2.5510553380 44 C -4.8569742605 3.0769359181 -3.2231742225 45 C -3.4738432017 3.0102235717 -3.2802880267 46 C -2.8366044516 1.9478030835 -2.6487563702 47 H -1.7548272745 1.8554924561 -2.6859739208 48 H -5.5447633894 0.3288542137 -1.3466264805 49 H -2.8993535491 3.7605208557 -3.8177868845 50 C -7.0740471076 2.4013808117 -2.6117687486 51 C -7.3741206684 3.5606812588 -3.3323601494 52 S -5.8885007999 4.3372490547 -3.9547516425 53 C -8.6681589284 4.0144647216 -3.5191384078 54 C -9.7058841951 3.2711381914 -2.9554122153 55 C -8.1193193971 1.6676908349 -2.0555166293 56 C -9.4300485252 2.1100527490 -2.2321249243 57 H -7.9218809278 0.7595303101 -1.4899734412 58 H -8.8661042580 4.9202989576 -4.0868924686 59 H -10.2489281235 1.5396687865 -1.7995521966 60 O -5.8411129232 4.2586796219 -5.4145944087 61 O -5.6686445080 5.6261425966 -3.2988243038 62 C -4.1893515482 -1.9977093634 -2.4373879212 63 C -2.0845355710 -3.5953546364 -1.4215248747 64 C -4.1489126606 -3.3693481851 -2.6704672119 65 C -3.1091045619 -4.1609551034 -2.1683981035 66 H -4.9795474478 -1.3877369817 -2.8650125162 67 H -4.9360386475 -3.8284772226 -3.2641653241 68 H -1.2588546209 -4.2062672126 -1.0678594495 69 H -3.0986054419 -5.2284988528 -2.3749495834 70 C -2.2047963890 2.0935494650 0.7315461669 71 C -1.3947482379 3.1119215782 1.2772881164 72 C -1.3359640493 1.1681631929 0.0362732220 73 C -0.0110164529 1.6889379482 0.1547683128 74 N -0.0679046742 2.8679252774 0.9056547043 75 C 1.0445081136 3.3854775893 1.6129930779 76 C 1.9368817479 2.4976686374 2.2262654133 77 C 3.0301599498 3.0023175867 2.9146205455 78 C 3.2025133048 4.3886141700 3.0003596341 79 C 2.3252762422 5.2808572255 2.4115476511 80 C 1.2421934620 4.7685723942 1.6977773387 81 H 0.5567465176 5.4402012562 1.1870912953 82 H 1.7605691914 1.4277641011 2.1560455705 83 H 2.4837705058 6.3539237479 2.4846243610 84 C 4.0838339234 2.2435559857 3.6165128033 85 C 5.0319305316 3.0697431961 4.2262511389 86 S 4.6583756624 4.7968124753 3.9504103164 87 C 6.1131517822 2.5740169217 4.9346816510 88 C 6.2453967690 1.1885273839 5.0346936682 89 C 4.2295497511 0.8615362992 3.7190393016 90 C 5.3117842916 0.3449091500 4.4304833991 91 H 3.5170445162 0.1866740287 3.2490975521 92 H 6.8332362910 3.2445829316 5.3973866602 93 H 5.4258863685 -0.7337693243 4.5129535584 94 H 7.0816853030 0.7657790856 5.5864774513 95 O 4.2838409156 5.4522823201 5.2036248970 96 O 5.6778201489 5.4104226747 3.0988755195 97 C -1.9099219720 4.0956520534 2.1167567709 98 C -3.5709501095 2.0700736244 1.0453628884 99 C -3.2739576756 4.0646353334 2.3920311920 100 C -4.0961237814 3.0617860755 1.8649340895 101 H -1.2732941018 4.8552290983 2.5605421865 102 H -3.7016142805 4.8297566639 3.0358743011 103 H -4.2090307442 1.2765987038 0.6676817536 104 H -5.1583050659 3.0579310120 2.0995072489 105 C 2.1137282485 2.2200449891 -1.1544716857 106 C 3.1735721679 1.4425836736 -1.6638445591 107 C 1.1684073108 1.3195785528 -0.5332936198 108 C 1.7209542218 0.0063707836 -0.6494636701 109 N 2.9352752280 0.1030278403 -1.3328561747 110 C 3.5863665919 -0.9816111940 -1.9647407175 111 C 4.9820445623 -1.0712090405 -1.9075832486 112 C 5.6245914486 -2.1240338210 -2.5510553094 113 C 4.8569742280 -3.0769359270 -3.2231742167 114 C 3.4738431768 -3.0102235549 -3.2802880137 115 C 2.8366044463 -1.9478030710 -2.6487563291 116 H 1.7548272703 -1.8554924134 -2.6859738761 117 H 5.5447634168 -0.3288542804 -1.3466264209 118 H 2.8993535068 -3.7605208335 -3.8177868612 119 C 7.0740470888 -2.4013808747 -2.6117687413 120 C 7.3741206280 -3.5606812940 -3.3323601971 121 S 5.8885007426 -4.3372490518 -3.9547516903 122 C 8.6681588800 -4.0144647579 -3.5191384967 123 C 9.7058841664 -3.2711382511 -2.9554123047 124 C 8.1193193956 -1.6676909348 -2.0555166073 125 C 9.4300485177 -2.1100528422 -2.2321249553 126 H 7.9218809509 -0.7595304353 -1.4899733697 127 H 8.8661041911 -4.9202989767 -4.0868925871 128 H 10.2489281296 -1.5396688599 -1.7995522808 129 O 5.8411128297 -4.2586795487 -5.4145944497 130 O 5.6686444556 -5.6261426259 -3.2988244163 131 C 4.1893516282 1.9977092938 -2.4373879357 132 C 2.0845356750 3.5953546585 -1.4215249831 133 C 4.1489127745 3.3693481083 -2.6704672795 134 C 3.1091046924 4.1609550793 -2.1683982132 135 H 4.9795475200 1.3877368793 -2.8650124934 136 H 4.9360387901 3.8284771076 -3.2641653844 137 H 1.2588547139 4.2062672564 -1.0678596418 138 H 3.0986056109 5.2284988272 -2.3749497155 139 H -10.7347984245 3.5992250011 -3.0822520052 140 H 10.7347983999 -3.5992250052 -3.0822522219 Point Group: c1 Number of degrees of freedom: 414 Energy is -5483.571615492 Hessian updated using BFGS update 205 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.007451 0.007499 0.013116 0.013129 0.014233 0.014346 0.015528 0.015605 0.016165 0.016948 0.017766 0.017932 0.018106 0.018506 0.018816 0.018857 0.018929 0.019403 0.019507 0.019566 0.019763 0.019908 0.019954 0.020307 0.020566 0.020595 0.020923 0.020969 0.022211 0.022525 0.022603 0.022719 0.022775 0.022883 0.022912 0.022916 0.022985 0.023009 0.023018 0.023026 0.023055 0.023069 0.023071 0.023085 0.023098 0.023181 0.023188 0.023238 0.023251 0.023266 0.023337 0.023441 0.023462 0.023474 0.023500 0.023565 0.023577 0.023634 0.023812 0.023848 0.023927 0.023974 0.029840 0.037362 0.078075 0.096593 0.096681 0.097470 0.097639 0.109766 0.109929 0.121584 0.121691 0.159538 0.159860 0.159955 0.159959 0.159965 0.159975 0.159977 0.159981 0.159988 0.159989 0.159994 0.159996 0.159997 0.159998 0.160000 0.160074 0.160538 0.174502 0.219907 0.219976 0.219990 0.220000 0.224470 0.224528 0.224903 0.225630 0.226029 0.226052 0.229277 0.233242 0.234549 0.235486 0.242121 0.243518 0.243913 0.244505 0.245180 0.245640 0.246085 0.246253 0.246534 0.247628 0.248151 0.249293 0.249718 0.249966 0.249968 0.249997 0.263441 0.268232 0.268551 0.270381 0.270665 0.297001 0.340492 0.341562 0.350389 0.350542 0.350664 0.350720 0.350846 0.350939 0.350954 0.351092 0.351165 0.351182 0.351193 0.351249 0.351355 0.351434 0.351457 0.351541 0.352127 0.352378 0.352645 0.352837 0.352967 0.353594 0.365169 0.368097 0.372761 0.391318 0.393007 0.393041 0.394064 0.406502 0.407830 0.414044 0.414905 0.419045 0.423389 0.423804 0.425909 0.426440 0.426836 0.427416 0.431003 0.432503 0.436114 0.436837 0.440851 0.443281 0.445494 0.449022 0.449283 0.453800 0.457191 0.457757 0.458238 0.458906 0.459492 0.460982 0.464280 0.464307 0.466140 0.466624 0.466662 0.466943 0.471018 0.472218 0.472729 0.473338 0.475263 0.477904 0.478606 0.479954 0.482211 0.902872 0.903493 0.904401 0.904402 0.904782 Minimum search - taking simple RFO step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00001292 Step Taken. Stepsize is 0.013852 Maximum Tolerance Cnvgd? Gradient 0.001012 0.000300 NO Displacement 0.006584 0.001200 NO Energy change 0.000004 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.325815 ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 2.2042057346 -2.0935907002 0.7382202872 2 C 1.3939387573 -3.1122235367 1.2831467201 3 C 1.3356848192 -1.1683653438 0.0421708849 4 C 0.0105896184 -1.6888589789 0.1606849883 5 N 0.0671975749 -2.8678808619 0.9116421901 6 C -1.0448554184 -3.3857646051 1.6193704271 7 C -1.9366768722 -2.4985415269 2.2343577024 8 C -3.0289508588 -3.0038945628 2.9238214163 9 C -3.2008434193 -4.3902894714 3.0089598975 10 C -2.3239682958 -5.2819506390 2.4187491397 11 C -1.2418441290 -4.7689622421 1.7040359928 12 H -0.5565088578 -5.4401432900 1.1925957951 13 H -1.7606284752 -1.4285586004 2.1647726648 14 H -2.4819383559 -6.3551083562 2.4916219962 15 C -4.0817967427 -2.2458538732 3.6277467957 16 C -5.0288970644 -3.0726659473 4.2381946277 17 S -4.6553885228 -4.7994596946 3.9606027755 18 C -6.1091952911 -2.5776725685 4.9485508454 19 C -6.2415153048 -1.1922823908 5.0498405817 20 C -4.2275712115 -0.8639412364 3.7315980993 21 C -5.3088755069 -0.3480467374 4.4449811765 22 H -3.5158101854 -0.1885930188 3.2612411716 23 H -6.8284998293 -3.2487197262 5.4117743110 24 H -5.4229871313 0.7305510387 4.5285041074 25 H -7.0770684942 -0.7700963473 5.6031689906 26 O -4.2791175209 -5.4557520260 5.2128667690 27 O -5.6758633131 -5.4126379029 3.1099886206 28 C 1.9085511568 -4.0963049923 2.1225171562 29 C 3.5700409794 -2.0699142139 1.0535143930 30 C 3.2723577348 -4.0653138166 2.3988319114 31 C 4.0947261619 -3.0619696166 1.8730143370 32 H 1.2715875959 -4.8560644508 2.5655509550 33 H 3.6995978326 -4.8306910263 3.0426487000 34 H 4.2082914919 -1.2760965764 0.6769831190 35 H 5.1567093324 -3.0580323135 2.1084975488 36 C -2.1130094004 -2.2193265676 -1.1508521716 37 C -3.1717897246 -1.4414215434 -1.6616763748 38 C -1.1683311877 -1.3192444121 -0.5281297404 39 C -1.7206159119 -0.0058795618 -0.6442606197 40 N -2.9334652944 -0.1019692242 -1.3304955982 41 C -3.5819264548 0.9824248598 -1.9655213285 42 C -4.9779225272 1.0712329697 -1.9153874520 43 C -5.6178645740 2.1233762937 -2.5625688436 44 C -4.8474401116 3.0763441884 -3.2313822521 45 C -3.4640165604 3.0102461380 -3.2818047994 46 C -2.8293403246 1.9484102374 -2.6466962206 47 H -1.7473564437 1.8564929540 -2.6787367993 48 H -5.5430139140 0.3285749357 -1.3571929133 49 H -2.8873011217 3.7604996507 -3.8169760461 50 C -7.0671650993 2.3998350855 -2.6307138405 51 C -7.3642996123 3.5585955126 -3.3533890028 52 S -5.8760262507 4.3357203244 -3.9687052179 53 C -8.6576519260 4.0115267367 -3.5468875980 54 C -9.6977625586 3.2678779682 -2.9879996839 55 C -8.1147955134 1.6658046866 -2.0793638804 56 C -9.4248802918 2.1073240192 -2.2627449205 57 H -7.9196754816 0.7580349263 -1.5123916683 58 H -8.8532774603 4.9169641898 -4.1160798851 59 H -10.2455875932 1.5366754865 -1.8340014760 60 O -5.8212805663 4.2564791460 -5.4282540069 61 O -5.6601619474 5.6250465504 -3.3123031472 62 C -4.1865208375 -1.9958985057 -2.4370171994 63 C -2.0836743272 -3.5944990233 -1.4186105120 64 C -4.1461912972 -3.3674705115 -2.6704738548 65 C -3.1073132196 -4.1595410056 -2.1671981892 66 H -4.9758187966 -1.3854311146 -2.8656498613 67 H -4.9325375346 -3.8261350908 -3.2655625466 68 H -1.2585875380 -4.2057420802 -1.0641453326 69 H -3.0967434420 -5.2269908563 -2.3742312209 70 C -2.2042057989 2.0935906276 0.7382202380 71 C -1.3939388175 3.1122234461 1.2831466891 72 C -1.3356848751 1.1683652583 0.0421708681 73 C -0.0105896688 1.6888589084 0.1606849760 74 N -0.0671976252 2.8678807372 0.9116422338 75 C 1.0448553850 3.3857645529 1.6193703914 76 C 1.9366768982 2.4985415225 2.2343576387 77 C 3.0289508773 3.0038946175 2.9238213318 78 C 3.2008433813 4.3902895379 3.0089597955 79 C 2.3239682342 5.2819506593 2.4187490006 80 C 1.2418440664 4.7689622000 1.7040358907 81 H 0.5565087729 5.4401432086 1.1925956714 82 H 1.7606285075 1.4285585893 2.1647726704 83 H 2.4819382815 6.3551083836 2.4916217873 84 C 4.0817968041 2.2458539836 3.6277467038 85 C 5.0288970863 3.0726661013 4.2381945415 86 S 4.6553884950 4.7994598318 3.9606026569 87 C 6.1091953459 2.5776727739 4.9485507433 88 C 6.2415154151 1.1922826075 5.0498404964 89 C 4.2275713363 0.8639413579 3.7315980075 90 C 5.3088756515 0.3480469073 4.4449810886 91 H 3.5158103365 0.1885931022 3.2612410934 92 H 6.8284998664 3.2487199654 5.4117741863 93 H 5.4229872962 -0.7305508625 4.5285040637 94 H 7.0770686545 0.7700966022 5.6031688634 95 O 4.2791174799 5.4557521653 5.2128666459 96 O 5.6758632602 5.4126380631 3.1099884883 97 C -1.9085512183 4.0963049227 2.1225170934 98 C -3.5700410336 2.0699141335 1.0535143819 99 C -3.2723578166 4.0653137923 2.3988317849 100 C -4.0947262511 3.0619695803 1.8730142584 101 H -1.2715876638 4.8560643701 2.5655508941 102 H -3.6995979259 4.8306910507 3.0426485092 103 H -4.2082915593 1.2760965267 0.6769830642 104 H -5.1567094294 3.0580322957 2.1084974414 105 C 2.1130094100 2.2193264953 -1.1508520657 106 C 3.1717897591 1.4414214728 -1.6616762244 107 C 1.1683311681 1.3192443277 -0.5281297017 108 C 1.7206158648 0.0058794652 -0.6442606268 109 N 2.9334652898 0.1019691441 -1.3304955259 110 C 3.5819264451 -0.9824249125 -1.9655213110 111 C 4.9779225128 -1.0712330663 -1.9153873901 112 C 5.6178645553 -2.1233763337 -2.5625688678 113 C 4.8474400938 -3.0763441246 -3.2313824218 114 C 3.4640165546 -3.0102460333 -3.2818050182 115 C 2.8293403192 -1.9484101858 -2.6466963487 116 H 1.7473564417 -1.8564928646 -2.6787369659 117 H 5.5430138966 -0.3285751127 -1.3571927428 118 H 2.8873011156 -3.7604994893 -3.8169763446 119 C 7.0671650724 -2.3998351731 -2.6307138173 120 C 7.3642995835 -3.5585955203 -3.3533891089 121 S 5.8760262287 -4.3357201968 -3.9687055087 122 C 8.6576518875 -4.0115267701 -3.5468876826 123 C 9.6977625230 -3.2678781018 -2.9879996260 124 C 8.1147954889 -1.6658048840 -2.0793636996 125 C 9.4248802584 -2.1073242339 -2.2627447303 126 H 7.9196754689 -0.7580352142 -1.5123913687 127 H 8.8532774167 -4.9169641622 -4.1160800505 128 H 10.2455875591 -1.5366757334 -1.8340012431 129 O 5.8212805813 -4.2564788521 -5.4282542875 130 O 5.6601618824 -5.6250464902 -3.3123035872 131 C 4.1865208965 1.9958984600 -2.4370169986 132 C 2.0836744104 3.5944989780 -1.4186102764 133 C 4.1461914022 3.3674704823 -2.6704735667 134 C 3.1073133457 4.1595409914 -2.1671978744 135 H 4.9758188476 1.3854310766 -2.8656496826 136 H 4.9325376571 3.8261350688 -3.2655622319 137 H 1.2585875919 4.2057420168 -1.0641451516 138 H 3.0967436124 5.2269908597 -2.3742308267 139 H -10.7262192578 3.5952951293 -3.1201687045 140 H 10.7262192233 -3.5952952432 -3.1201687000 ---------------------------------------------------------------- Nuclear Repulsion Energy = 18854.95251899 hartrees There are 340 alpha and 340 beta electrons Nucleus-field energy = 0.0000000440 hartrees Requested basis set is 6-31G(d) There are 476 shells and 1544 basis functions A cutoff of 1.0D-11 yielded 28578 shell pairs There are 322098 function pairs Smallest overlap matrix eigenvalue = 1.66E-04 Guess MOs from SCF MO coefficient file ----------------------------------------------------------------------- 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 A restricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-08 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -5483.6480690504 2.15e-05 2 -5483.6483348245 3.86e-06 3 -5483.6483476524 1.12e-06 4 -5483.6483479067 1.05e-06 5 -5483.6483482294 2.62e-07 6 -5483.6483482495 9.54e-08 7 -5483.6483482527 3.08e-08 8 -5483.6483482508 1.44e-08 9 -5483.6483482495 6.82e-09 Convergence criterion met --------------------------------------- SCF time: CPU 2031.30s wall 150.00s SCF energy in the final basis set = -5483.6483482495 Total energy in the final basis set = -5483.6483482495 CIS/TDDFT memory preview: -------------------------- NOV = NOa*NVa + NOb*NVb = 818720 NRoots = 2, max iter = 300, max vectors = 600 Size of each subspace vector: 6.25 Mb Davidson algorithm may add up to 2 x NOV x NRoots (= 25.0 Mb) per iteration Max memory = 7495.6 Mb (worst case scenario) Currently available memory = 5000.0 Mb In case of problems: (a) increase memory (MEM_TOTAL = 7496 can hold 600 subspace vectors), or (b) request fewer states (CIS_N_ROOTS = 1 will fit in current MEM_TOTAL), or (c) reduce MAX_CIS_SUBSPACE (= 400 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 CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 2 0.000129 0.000089 2 0 2 0.000063 0.000034 3 0 2 0.000033 0.000019 4 0 2 0.000018 0.000012 5 0 2 0.000013 0.000009 6 0 2 0.000011 0.000010 7 1 1 0.000007 0.000006 8 1 1 0.000005 0.000005 9 1 1 0.000004 0.000004 10 1 1 0.000003 0.000002 11 1 1 0.000002 0.000002 12 1 1 0.000002 0.000001 13 1 1 0.000002 0.000001 14 1 1 0.000002 0.000002 15 1 1 0.000002 0.000002 16 1 1 0.000002 0.000001 17 1 1 0.000002 0.000001 18 2 0 0.000001 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 2.0879 Total energy for state 1: -5483.57161909 au Multiplicity: Singlet Trans. Mom.: 0.0000 X 0.0000 Y -0.0068 Z Strength : 0.0000023716 D( 340) --> V( 1) amplitude = 0.9565 Excited state 2: excitation energy (eV) = 3.3270 Total energy for state 2: -5483.52608344 au Multiplicity: Singlet Trans. Mom.: -0.3243 X 0.5302 Y -0.0000 Z Strength : 0.0314895887 D( 338) --> V( 1) amplitude = -0.3003 D( 340) --> V( 2) amplitude = 0.8293 D( 340) --> V( 4) amplitude = -0.3133 --------------------------------------------------- Calculating Relaxed Density --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 2 0.000099 0.000059 2 0 2 0.000040 0.000022 3 0 2 0.000018 0.000009 4 0 2 0.000008 0.000004 5 0 2 0.000004 0.000002 6 2 0 0.000000 0.000000 Roots Converged --------------------------------------------------- SETman timing summary (seconds) CPU time 22283.24s System time 0.00s Wall time 1971.86s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -89.1234 -89.1234 -89.1225 -89.1225 -19.1940 -19.1940 -19.1939 -19.1939 -19.1931 -19.1931 -19.1931 -19.1931 -14.4632 -14.4632 -14.4625 -14.4625 -10.3130 -10.3130 -10.3120 -10.3120 -10.3000 -10.3000 -10.2999 -10.2999 -10.2868 -10.2868 -10.2856 -10.2856 -10.2842 -10.2842 -10.2833 -10.2833 -10.2829 -10.2829 -10.2823 -10.2823 -10.2815 -10.2815 -10.2813 -10.2813 -10.2802 -10.2802 -10.2796 -10.2796 -10.2757 -10.2757 -10.2752 -10.2752 -10.2734 -10.2734 -10.2709 -10.2709 -10.2700 -10.2700 -10.2696 -10.2696 -10.2693 -10.2693 -10.2689 -10.2689 -10.2684 -10.2684 -10.2664 -10.2664 -10.2648 -10.2648 -10.2648 -10.2648 -10.2638 -10.2638 -10.2630 -10.2630 -10.2601 -10.2601 -10.2580 -10.2580 -10.2555 -10.2555 -10.2517 -10.2517 -10.2505 -10.2505 -10.2482 -10.2482 -10.2478 -10.2478 -10.2461 -10.2461 -10.2439 -10.2439 -10.2438 -10.2438 -10.2426 -10.2426 -10.2390 -10.2390 -8.1878 -8.1878 -8.1870 -8.1870 -6.1418 -6.1418 -6.1416 -6.1416 -6.1414 -6.1414 -6.1409 -6.1409 -6.1407 -6.1407 -6.1405 -6.1405 -1.1752 -1.1752 -1.1741 -1.1741 -1.0931 -1.0879 -1.0875 -1.0832 -1.0674 -1.0674 -1.0664 -1.0664 -0.9889 -0.9888 -0.9870 -0.9870 -0.9578 -0.9571 -0.9566 -0.9560 -0.9367 -0.9348 -0.9330 -0.9293 -0.9221 -0.9041 -0.9032 -0.8976 -0.8881 -0.8828 -0.8791 -0.8733 -0.8661 -0.8655 -0.8635 -0.8623 -0.8499 -0.8487 -0.8463 -0.8438 -0.8312 -0.8312 -0.8243 -0.8242 -0.8234 -0.8218 -0.8217 -0.8185 -0.8117 -0.8059 -0.8041 -0.7897 -0.7696 -0.7687 -0.7676 -0.7597 -0.7408 -0.7344 -0.7343 -0.7335 -0.7300 -0.7240 -0.7212 -0.7197 -0.6998 -0.6936 -0.6936 -0.6920 -0.6847 -0.6834 -0.6814 -0.6811 -0.6758 -0.6747 -0.6739 -0.6731 -0.6724 -0.6656 -0.6640 -0.6633 -0.6488 -0.6475 -0.6465 -0.6321 -0.6197 -0.6184 -0.6162 -0.6108 -0.6059 -0.6058 -0.6044 -0.6041 -0.5921 -0.5918 -0.5863 -0.5855 -0.5795 -0.5777 -0.5739 -0.5701 -0.5690 -0.5661 -0.5615 -0.5580 -0.5555 -0.5553 -0.5550 -0.5538 -0.5499 -0.5430 -0.5427 -0.5419 -0.5362 -0.5344 -0.5336 -0.5316 -0.5280 -0.5280 -0.5258 -0.5255 -0.5254 -0.5249 -0.5244 -0.5240 -0.5235 -0.5233 -0.5206 -0.5203 -0.5177 -0.5172 -0.5164 -0.5161 -0.5146 -0.5146 -0.5135 -0.5133 -0.5101 -0.5084 -0.5083 -0.5072 -0.5031 -0.4975 -0.4968 -0.4959 -0.4913 -0.4905 -0.4888 -0.4884 -0.4829 -0.4815 -0.4812 -0.4804 -0.4737 -0.4694 -0.4689 -0.4685 -0.4628 -0.4619 -0.4611 -0.4604 -0.4581 -0.4574 -0.4564 -0.4538 -0.4444 -0.4441 -0.4424 -0.4420 -0.4370 -0.4361 -0.4356 -0.4343 -0.4341 -0.4327 -0.4307 -0.4306 -0.4230 -0.4181 -0.4163 -0.4158 -0.4146 -0.4127 -0.4124 -0.4098 -0.3927 -0.3911 -0.3901 -0.3892 -0.3891 -0.3884 -0.3883 -0.3883 -0.3871 -0.3866 -0.3849 -0.3822 -0.3731 -0.3731 -0.3719 -0.3719 -0.3668 -0.3643 -0.3616 -0.3537 -0.3536 -0.3527 -0.3526 -0.3500 -0.3391 -0.3363 -0.3356 -0.3345 -0.3338 -0.3338 -0.3319 -0.3312 -0.3139 -0.3127 -0.3116 -0.3099 -0.3099 -0.3047 -0.3038 -0.3030 -0.2887 -0.2741 -0.2738 -0.2349 -- Virtual -- -0.0489 -0.0307 -0.0288 -0.0275 -0.0238 -0.0115 -0.0082 -0.0072 -0.0061 0.0121 0.0138 0.0191 0.0199 0.0200 0.0240 0.0241 0.0494 0.0500 0.0509 0.0509 0.0578 0.0580 0.0608 0.0611 0.0648 0.0963 0.0970 0.1026 0.1044 0.1045 0.1059 0.1106 0.1123 0.1130 0.1143 0.1169 0.1174 0.1211 0.1226 0.1256 0.1371 0.1385 0.1406 0.1414 0.1422 0.1430 0.1441 0.1476 0.1515 0.1517 0.1524 0.1546 0.1649 0.1659 0.1665 0.1665 0.1756 0.1769 0.1809 0.1815 0.1841 0.1893 0.1924 0.1940 0.1953 0.1956 0.1990 0.1994 0.2017 0.2052 0.2062 0.2088 0.2113 0.2117 0.2143 0.2154 0.2155 0.2162 0.2166 0.2202 0.2221 0.2237 0.2246 0.2255 0.2259 0.2269 0.2286 0.2315 0.2343 0.2353 0.2368 0.2404 0.2409 0.2412 0.2445 0.2463 0.2464 0.2471 0.2482 0.2483 0.2510 0.2515 0.2571 0.2600 0.2632 0.2658 0.2708 0.2717 0.2740 0.2795 0.2796 0.2824 0.2842 0.2864 0.2875 0.2886 0.2909 0.2944 0.2959 0.2987 0.2991 0.3021 0.3062 0.3108 0.3150 0.3170 0.3188 0.3230 0.3237 0.3300 0.3311 0.3319 0.3331 0.3348 0.3364 0.3370 0.3406 0.3408 0.3470 0.3495 0.3582 0.3595 0.3601 0.3626 0.3648 0.3671 0.3676 0.3711 0.3729 0.3731 0.3752 0.3786 0.3822 0.3862 0.3881 0.3904 0.3992 0.4020 0.4042 0.4065 0.4088 0.4124 0.4144 0.4157 0.4178 0.4210 0.4217 0.4249 0.4251 0.4262 0.4274 0.4299 0.4304 0.4337 0.4456 0.4457 0.4532 0.4603 0.4604 0.4610 0.4613 0.4632 0.4634 0.4679 0.4708 0.4754 0.4767 0.4784 0.4788 0.4831 0.4886 0.4904 0.4918 0.5010 0.5030 0.5065 0.5101 0.5105 0.5138 0.5209 0.5265 0.5435 0.5437 0.5456 0.5488 0.5511 0.5532 0.5551 0.5556 0.5616 0.5632 0.5640 0.5650 0.5654 0.5663 0.5684 0.5699 0.5702 0.5720 0.5744 0.5755 0.5783 0.5800 0.5804 0.5811 0.5822 0.5830 0.5835 0.5896 0.5899 0.5912 0.5915 0.5925 0.5936 0.5947 0.5950 0.5958 0.5979 0.5985 0.5993 0.5995 0.6004 0.6014 0.6027 0.6039 0.6044 0.6069 0.6086 0.6090 0.6098 0.6112 0.6161 0.6163 0.6185 0.6212 0.6214 0.6224 0.6234 0.6270 0.6277 0.6279 0.6285 0.6299 0.6315 0.6351 0.6361 0.6362 0.6393 0.6405 0.6409 0.6414 0.6417 0.6423 0.6448 0.6453 0.6461 0.6468 0.6474 0.6482 0.6487 0.6492 0.6505 0.6511 0.6513 0.6548 0.6588 0.6615 0.6620 0.6634 0.6639 0.6647 0.6655 0.6679 0.6682 0.6688 0.6700 0.6701 0.6710 0.6713 0.6749 0.6766 0.6785 0.6788 0.6795 0.6805 0.6817 0.6838 0.6870 0.6891 0.6913 0.6923 0.6939 0.6940 0.6983 0.6992 0.7015 0.7050 0.7057 0.7075 0.7123 0.7201 0.7226 0.7270 0.7278 0.7308 0.7403 0.7424 0.7439 0.7444 0.7474 0.7490 0.7513 0.7516 0.7674 0.7674 0.7744 0.7759 0.7760 0.7795 0.7823 0.7838 0.7918 0.7995 0.8028 0.8030 0.8075 0.8099 0.8134 0.8146 0.8184 0.8211 0.8215 0.8238 0.8257 0.8266 0.8275 0.8276 0.8321 0.8388 0.8437 0.8463 0.8517 0.8520 0.8522 0.8537 0.8566 0.8571 0.8584 0.8584 0.8599 0.8604 0.8615 0.8619 0.8638 0.8645 0.8657 0.8718 0.8733 0.8754 0.8776 0.8776 0.8802 0.8831 0.8860 0.8867 0.8869 0.8882 0.8907 0.8914 0.8940 0.8952 0.8967 0.8987 0.8994 0.9032 0.9037 0.9059 0.9086 0.9106 0.9119 0.9141 0.9155 0.9163 0.9173 0.9182 0.9190 0.9203 0.9233 0.9251 0.9260 0.9267 0.9281 0.9311 0.9312 0.9332 0.9353 0.9371 0.9388 0.9397 0.9411 0.9418 0.9435 0.9437 0.9449 0.9453 0.9472 0.9480 0.9525 0.9536 0.9548 0.9548 0.9579 0.9600 0.9655 0.9672 0.9711 0.9714 0.9755 0.9780 0.9799 0.9817 0.9829 0.9863 0.9890 0.9909 0.9921 0.9921 0.9945 0.9962 1.0007 1.0050 1.0103 1.0133 1.0163 1.0178 1.0188 1.0199 1.0227 1.0245 1.0290 1.0311 1.0347 1.0394 1.0422 1.0433 1.0438 1.0481 1.0486 1.0509 1.0532 1.0540 1.0559 1.0575 1.0598 1.0636 1.0665 1.0674 1.0701 1.0733 1.0765 1.0767 1.0776 1.0784 1.0818 1.0827 1.0845 1.0863 1.0873 1.0883 1.0915 1.0928 1.0990 1.1027 1.1028 1.1036 1.1045 1.1049 1.1056 1.1068 1.1100 1.1104 1.1164 1.1194 1.1220 1.1235 1.1257 1.1294 1.1336 1.1380 1.1391 1.1435 1.1494 1.1508 1.1620 1.1643 1.1669 1.1676 1.1694 1.1766 1.1792 1.1828 1.1861 1.1894 1.1911 1.1917 1.1936 1.1980 1.2006 1.2017 1.2036 1.2124 1.2140 1.2225 1.2251 1.2271 1.2313 1.2338 1.2370 1.2381 1.2383 1.2404 1.2432 1.2471 1.2475 1.2504 1.2526 1.2547 1.2596 1.2618 1.2641 1.2653 1.2670 1.2705 1.2723 1.2747 1.2748 1.2783 1.2834 1.2874 1.2890 1.2953 1.2959 1.2973 1.3004 1.3041 1.3056 1.3112 1.3171 1.3205 1.3210 1.3238 1.3260 1.3278 1.3288 1.3291 1.3294 1.3309 1.3310 1.3325 1.3329 1.3382 1.3413 1.3508 1.3541 1.3616 1.3703 1.3739 1.3763 1.3776 1.3797 1.3816 1.3915 1.4005 1.4016 1.4107 1.4146 1.4152 1.4216 1.4219 1.4229 1.4272 1.4278 1.4319 1.4323 1.4382 1.4391 1.4436 1.4449 1.4481 1.4534 1.4541 1.4575 1.4603 1.4606 1.4643 1.4655 1.4675 1.4687 1.4693 1.4753 1.4774 1.4790 1.4833 1.4854 1.4866 1.4875 1.4887 1.4922 1.4945 1.4948 1.4985 1.4989 1.4991 1.5001 1.5018 1.5032 1.5060 1.5067 1.5090 1.5093 1.5109 1.5136 1.5154 1.5156 1.5165 1.5179 1.5193 1.5196 1.5219 1.5234 1.5270 1.5289 1.5304 1.5372 1.5387 1.5393 1.5425 1.5442 1.5458 1.5484 1.5485 1.5516 1.5526 1.5532 1.5549 1.5582 1.5633 1.5678 1.5805 1.5894 1.5909 1.5944 1.5951 1.5979 1.6077 1.6093 1.6149 1.6259 1.6278 1.6320 1.6399 1.6455 1.6458 1.6519 1.6673 1.6715 1.6855 1.6943 1.6949 1.6990 1.6990 1.7106 1.7239 1.7343 1.7366 1.7396 1.7400 1.7403 1.7405 1.7459 1.7476 1.7562 1.7653 1.7715 1.7745 1.7760 1.7809 1.7854 1.7915 1.7945 1.7974 1.8005 1.8026 1.8034 1.8042 1.8051 1.8086 1.8091 1.8186 1.8266 1.8283 1.8304 1.8338 1.8349 1.8402 1.8406 1.8416 1.8451 1.8460 1.8505 1.8509 1.8569 1.8581 1.8581 1.8589 1.8590 1.8614 1.8648 1.8670 1.8676 1.8683 1.8692 1.8695 1.8709 1.8719 1.8726 1.8733 1.8797 1.8818 1.8820 1.8846 1.8864 1.8882 1.8887 1.8902 1.8978 1.8990 1.9012 1.9031 1.9048 1.9061 1.9066 1.9083 1.9099 1.9118 1.9209 1.9230 1.9270 1.9301 1.9304 1.9323 1.9346 1.9356 1.9428 1.9453 1.9585 1.9605 1.9625 1.9649 1.9652 1.9655 1.9708 1.9729 1.9743 1.9751 1.9755 1.9779 1.9780 1.9878 1.9890 1.9895 1.9913 1.9940 1.9946 1.9981 2.0030 2.0031 2.0058 2.0061 2.0077 2.0087 2.0095 2.0114 2.0132 2.0160 2.0222 2.0248 2.0256 2.0289 2.0302 2.0342 2.0437 2.0517 2.0576 2.0630 2.0775 2.0869 2.0891 2.0902 2.0922 2.0926 2.0940 2.0951 2.0952 2.0977 2.1048 2.1068 2.1088 2.1127 2.1138 2.1165 2.1167 2.1196 2.1220 2.1269 2.1281 2.1317 2.1331 2.1352 2.1369 2.1406 2.1429 2.1456 2.1470 2.1500 2.1513 2.1523 2.1578 2.1594 2.1667 2.1674 2.1703 2.1765 2.1770 2.1790 2.1795 2.1815 2.1866 2.1869 2.1883 2.1911 2.1927 2.1961 2.1970 2.1976 2.1993 2.2009 2.2064 2.2084 2.2162 2.2172 2.2188 2.2195 2.2204 2.2231 2.2273 2.2304 2.2329 2.2348 2.2370 2.2398 2.2429 2.2442 2.2463 2.2503 2.2560 2.2571 2.2579 2.2588 2.2640 2.2651 2.2681 2.2685 2.2693 2.2706 2.2790 2.2809 2.2886 2.2898 2.2925 2.2965 2.2974 2.2989 2.3027 2.3090 2.3131 2.3138 2.3145 2.3170 2.3205 2.3218 2.3239 2.3320 2.3321 2.3360 2.3386 2.3406 2.3418 2.3442 2.3481 2.3523 2.3529 2.3531 2.3533 2.3550 2.3584 2.3596 2.3605 2.3624 2.3641 2.3721 2.3761 2.3810 2.3938 2.4022 2.4035 2.4081 2.4137 2.4215 2.4282 2.4306 2.4423 2.4472 2.4640 2.4705 2.4782 2.4873 2.4927 2.4932 2.5014 2.5071 2.5131 2.5139 2.5202 2.5257 2.5276 2.5311 2.5434 2.5475 2.5542 2.5615 2.5672 2.5717 2.5734 2.5817 2.5825 2.5875 2.5893 2.5903 2.5996 2.6031 2.6052 2.6127 2.6162 2.6237 2.6302 2.6345 2.6355 2.6363 2.6373 2.6411 2.6451 2.6506 2.6513 2.6652 2.6736 2.6754 2.6774 2.6839 2.6860 2.6874 2.6908 2.6946 2.6979 2.7015 2.7034 2.7057 2.7068 2.7095 2.7107 2.7137 2.7150 2.7194 2.7196 2.7258 2.7295 2.7316 2.7375 2.7384 2.7420 2.7459 2.7465 2.7533 2.7607 2.7624 2.7635 2.7656 2.7671 2.7755 2.7763 2.7792 2.7808 2.7919 2.7961 2.8010 2.8029 2.8060 2.8102 2.8117 2.8118 2.8159 2.8208 2.8252 2.8259 2.8292 2.8354 2.8388 2.8396 2.8399 2.8437 2.8531 2.8539 2.8572 2.8654 2.8722 2.8773 2.8782 2.8810 2.8816 2.8819 2.8820 2.8821 2.8913 2.8966 2.9012 2.9019 2.9187 2.9232 2.9287 2.9334 2.9419 2.9490 2.9570 2.9597 2.9599 2.9782 2.9800 2.9835 2.9935 3.0172 3.0178 3.0247 3.0460 3.0483 3.0487 3.0503 3.0638 3.0754 3.0837 3.1027 3.1198 3.1877 3.1929 3.1980 3.2159 3.2167 3.2262 3.2913 3.2918 3.2986 3.3001 3.3253 3.3368 3.3553 3.3605 3.3815 3.3900 3.3974 3.4029 3.4588 3.5020 3.5034 3.5052 3.5116 3.5129 3.5195 3.5227 3.5907 3.9723 3.9725 3.9737 3.9737 3.9959 3.9962 3.9966 3.9969 4.0514 4.0514 4.0523 4.0524 4.1305 4.1309 4.1328 4.1331 4.1381 4.1388 4.1401 4.1405 4.1514 4.1536 4.1550 4.1550 4.1554 4.1566 4.1596 4.1599 4.1627 4.1664 4.1707 4.1736 4.1977 4.1992 4.2001 4.2102 4.2144 4.2158 4.2212 4.2230 4.2248 4.2438 4.2488 4.2564 4.2599 4.2889 4.2917 4.2970 4.3024 4.3122 4.3125 4.3194 4.3471 4.3523 4.3570 4.3621 4.3727 4.3794 4.3903 4.3952 4.3962 4.4020 4.4151 4.4188 4.4405 4.4605 4.4675 4.4713 4.4784 4.4830 4.4848 4.4860 4.4886 4.5019 4.5073 4.5081 4.5476 4.5569 4.5583 4.5668 4.6639 4.6934 4.7030 4.7167 4.7253 4.7278 4.7364 4.7776 4.8489 4.8493 4.8544 4.8544 4.8839 4.8892 4.8936 4.9801 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.068187 2 C 0.294877 3 C -0.073509 4 C 0.246632 5 N -0.727620 6 C 0.241725 7 C -0.178145 8 C 0.085525 9 C -0.256840 10 C -0.203908 11 C -0.183276 12 H 0.200255 13 H 0.208103 14 H 0.214392 15 C 0.101855 16 C -0.265945 17 S 1.204495 18 C -0.192139 19 C -0.152244 20 C -0.184672 21 C -0.179436 22 H 0.199098 23 H 0.210329 24 H 0.186221 25 H 0.186176 26 O -0.497304 27 O -0.497764 28 C -0.186962 29 C -0.214459 30 C -0.184978 31 C -0.183296 32 H 0.184508 33 H 0.174322 34 H 0.172238 35 H 0.167651 36 C 0.063632 37 C 0.300230 38 C -0.069766 39 C 0.261449 40 N -0.740505 41 C 0.248225 42 C -0.225139 43 C 0.094671 44 C -0.259215 45 C -0.204317 46 C -0.147329 47 H 0.209719 48 H 0.200023 49 H 0.216043 50 C 0.103862 51 C -0.265494 52 S 1.205536 53 C -0.190551 54 C -0.151887 55 C -0.180997 56 C -0.174315 57 H 0.183036 58 H 0.212002 59 H 0.186834 60 O -0.495882 61 O -0.496821 62 C -0.188730 63 C -0.205795 64 C -0.183877 65 C -0.176830 66 H 0.181986 67 H 0.173833 68 H 0.172047 69 H 0.171748 70 C 0.068188 71 C 0.294877 72 C -0.073509 73 C 0.246632 74 N -0.727620 75 C 0.241725 76 C -0.178145 77 C 0.085525 78 C -0.256840 79 C -0.203908 80 C -0.183276 81 H 0.200255 82 H 0.208103 83 H 0.214392 84 C 0.101855 85 C -0.265945 86 S 1.204495 87 C -0.192139 88 C -0.152244 89 C -0.184672 90 C -0.179436 91 H 0.199098 92 H 0.210329 93 H 0.186221 94 H 0.186176 95 O -0.497304 96 O -0.497764 97 C -0.186962 98 C -0.214459 99 C -0.184978 100 C -0.183296 101 H 0.184508 102 H 0.174322 103 H 0.172238 104 H 0.167651 105 C 0.063632 106 C 0.300230 107 C -0.069766 108 C 0.261449 109 N -0.740505 110 C 0.248225 111 C -0.225139 112 C 0.094671 113 C -0.259215 114 C -0.204317 115 C -0.147329 116 H 0.209719 117 H 0.200023 118 H 0.216043 119 C 0.103862 120 C -0.265494 121 S 1.205536 122 C -0.190551 123 C -0.151887 124 C -0.180997 125 C -0.174315 126 H 0.183036 127 H 0.212002 128 H 0.186834 129 O -0.495882 130 O -0.496821 131 C -0.188730 132 C -0.205795 133 C -0.183877 134 C -0.176830 135 H 0.181986 136 H 0.173833 137 H 0.172047 138 H 0.171748 139 H 0.188481 140 H 0.188481 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0000 Z 2.5433 Tot 2.5433 Quadrupole Moments (Debye-Ang) XX -475.1120 XY -33.1929 YY -643.3743 XZ 0.0000 YZ 0.0000 ZZ -624.4762 Octopole Moments (Debye-Ang^2) XXX 0.0000 XXY -0.0000 XYY 0.0000 YYY -0.0000 XXZ -44.2806 XYZ -449.5267 YYZ -126.3959 XZZ -0.0000 YZZ 0.0000 ZZZ 41.9757 Hexadecapole Moments (Debye-Ang^3) XXXX -60684.4038 XXXY -960.3477 XXYY -21381.3307 XYYY 2809.1034 YYYY -39391.5482 XXXZ 0.0003 XXYZ 0.0001 XYYZ 0.0000 YYYZ -0.0002 XXZZ -17469.0648 XYZZ 1048.3895 YYZZ -13540.9049 XZZZ 0.0003 YZZZ -0.0002 ZZZZ -32833.2460 ----------------------------------------------------------------- Calculating analytic gradient of the CIS energy CIS relaxed dipole moment 1 1 0.0000001 2 -0.0000001 3 0.8949140 Magnitude: 0.895 au 2.275 Debye CIS 1 State Energy is -5483.5716190935 Gradient of the state energy (including CIS Excitation Energy) 1 2 3 4 5 6 1 -0.0000087 0.0000116 -0.0000071 0.0000016 -0.0000490 0.0000223 2 0.0000127 -0.0000193 -0.0000048 0.0000301 -0.0000050 0.0000331 3 0.0000201 -0.0000145 0.0000029 -0.0000352 0.0000085 0.0000263 7 8 9 10 11 12 1 -0.0000139 0.0000152 -0.0000029 0.0000012 -0.0000001 -0.0000235 2 -0.0000064 -0.0000043 0.0000109 -0.0000016 -0.0000116 0.0000010 3 -0.0000112 -0.0000116 0.0000026 -0.0000040 -0.0000028 -0.0000141 13 14 15 16 17 18 1 -0.0000024 0.0000013 0.0000034 0.0000016 0.0000036 0.0000032 2 -0.0000043 0.0000008 -0.0000020 0.0000007 -0.0000023 -0.0000022 3 0.0000042 -0.0000021 0.0000001 0.0000022 -0.0000021 -0.0000066 19 20 21 22 23 24 1 0.0000021 -0.0000075 -0.0000002 0.0000087 0.0000025 -0.0000002 2 0.0000032 -0.0000036 -0.0000026 0.0000040 -0.0000008 -0.0000002 3 -0.0000025 -0.0000009 0.0000005 -0.0000014 0.0000002 0.0000021 25 26 27 28 29 30 1 0.0000014 0.0000009 0.0000001 0.0000232 -0.0000052 0.0000056 2 -0.0000017 -0.0000011 -0.0000000 -0.0000103 -0.0000037 0.0000064 3 0.0000002 0.0000010 -0.0000012 0.0000008 0.0000241 -0.0000064 31 32 33 34 35 36 1 -0.0000079 0.0000223 0.0000013 -0.0000058 -0.0000007 -0.0000097 2 -0.0000046 0.0000167 0.0000048 -0.0000098 0.0000019 -0.0000050 3 -0.0000006 0.0000091 0.0000012 0.0000212 0.0000008 0.0000087 37 38 39 40 41 42 1 -0.0000043 0.0000272 -0.0000149 0.0000102 -0.0000048 0.0000092 2 -0.0000086 0.0000130 0.0000127 0.0000036 -0.0000169 -0.0000055 3 0.0000056 -0.0000192 0.0000525 -0.0000290 -0.0000340 -0.0000180 43 44 45 46 47 48 1 0.0000040 0.0000011 0.0000010 -0.0000089 0.0000001 -0.0000029 2 -0.0000054 -0.0000010 -0.0000034 -0.0000049 0.0000002 -0.0000092 3 0.0000043 0.0000022 0.0000013 -0.0000049 0.0000013 -0.0000017 49 50 51 52 53 54 1 0.0000001 -0.0000015 0.0000021 -0.0000047 0.0000027 -0.0000000 2 -0.0000008 -0.0000019 -0.0000035 0.0000036 -0.0000024 -0.0000023 3 0.0000008 0.0000013 -0.0000005 -0.0000016 0.0000014 0.0000001 55 56 57 58 59 60 1 -0.0000010 0.0000009 -0.0000002 -0.0000005 0.0000003 0.0000021 2 0.0000001 -0.0000020 -0.0000025 -0.0000019 -0.0000020 -0.0000028 3 -0.0000004 0.0000022 -0.0000006 0.0000001 0.0000000 0.0000010 61 62 63 64 65 66 1 -0.0000002 0.0000051 -0.0000070 -0.0000009 0.0000059 -0.0000028 2 -0.0000040 0.0000025 0.0000036 0.0000058 0.0000012 0.0000056 3 0.0000010 0.0000015 0.0000004 0.0000004 0.0000026 0.0000012 67 68 69 70 71 72 1 0.0000008 0.0000023 0.0000025 0.0000087 -0.0000116 0.0000071 2 0.0000005 -0.0000035 0.0000008 -0.0000126 0.0000193 0.0000048 3 0.0000011 0.0000064 0.0000010 0.0000201 -0.0000145 0.0000029 73 74 75 76 77 78 1 -0.0000016 0.0000490 -0.0000223 0.0000139 -0.0000152 0.0000029 2 -0.0000301 0.0000050 -0.0000331 0.0000064 0.0000043 -0.0000109 3 -0.0000352 0.0000085 0.0000263 -0.0000112 -0.0000116 0.0000026 79 80 81 82 83 84 1 -0.0000012 0.0000001 0.0000235 0.0000024 -0.0000013 -0.0000034 2 0.0000016 0.0000116 -0.0000010 0.0000043 -0.0000008 0.0000020 3 -0.0000040 -0.0000028 -0.0000141 0.0000042 -0.0000021 0.0000001 85 86 87 88 89 90 1 -0.0000016 -0.0000036 -0.0000032 -0.0000021 0.0000075 0.0000002 2 -0.0000007 0.0000023 0.0000022 -0.0000032 0.0000036 0.0000026 3 0.0000022 -0.0000021 -0.0000066 -0.0000025 -0.0000009 0.0000005 91 92 93 94 95 96 1 -0.0000087 -0.0000025 0.0000002 -0.0000014 -0.0000009 -0.0000001 2 -0.0000040 0.0000008 0.0000002 0.0000017 0.0000011 0.0000000 3 -0.0000014 0.0000002 0.0000021 0.0000002 0.0000010 -0.0000012 97 98 99 100 101 102 1 -0.0000232 0.0000052 -0.0000056 0.0000079 -0.0000223 -0.0000013 2 0.0000103 0.0000037 -0.0000064 0.0000046 -0.0000167 -0.0000048 3 0.0000008 0.0000241 -0.0000064 -0.0000005 0.0000091 0.0000012 103 104 105 106 107 108 1 0.0000058 0.0000007 0.0000097 0.0000043 -0.0000272 0.0000149 2 0.0000098 -0.0000019 0.0000050 0.0000086 -0.0000130 -0.0000127 3 0.0000212 0.0000008 0.0000087 0.0000056 -0.0000192 0.0000525 109 110 111 112 113 114 1 -0.0000102 0.0000048 -0.0000092 -0.0000040 -0.0000012 -0.0000010 2 -0.0000036 0.0000169 0.0000055 0.0000054 0.0000010 0.0000034 3 -0.0000290 -0.0000340 -0.0000180 0.0000043 0.0000022 0.0000013 115 116 117 118 119 120 1 0.0000089 -0.0000001 0.0000029 -0.0000001 0.0000015 -0.0000021 2 0.0000049 -0.0000002 0.0000092 0.0000008 0.0000019 0.0000035 3 -0.0000050 0.0000013 -0.0000017 0.0000008 0.0000013 -0.0000005 121 122 123 124 125 126 1 0.0000047 -0.0000027 0.0000000 0.0000010 -0.0000009 0.0000002 2 -0.0000036 0.0000024 0.0000023 -0.0000001 0.0000020 0.0000025 3 -0.0000016 0.0000014 0.0000001 -0.0000004 0.0000022 -0.0000006 127 128 129 130 131 132 1 0.0000005 -0.0000003 -0.0000021 0.0000002 -0.0000051 0.0000070 2 0.0000019 0.0000020 0.0000028 0.0000040 -0.0000025 -0.0000036 3 0.0000001 0.0000000 0.0000010 0.0000010 0.0000015 0.0000004 133 134 135 136 137 138 1 0.0000009 -0.0000059 0.0000028 -0.0000008 -0.0000023 -0.0000025 2 -0.0000058 -0.0000012 -0.0000056 -0.0000005 0.0000035 -0.0000008 3 0.0000004 0.0000026 0.0000012 0.0000011 0.0000064 0.0000010 139 140 1 0.0000002 -0.0000002 2 -0.0000019 0.0000019 3 0.0000003 0.0000003 Gradient time: CPU 8477.06 s wall 783.46 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 140 1164 0 0 0 0 0 0 Cartesian Hessian Update Hessian updated using BFGS update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 5 Coordinates (Angstroms) ATOM X Y Z 1 C 2.2042057346 -2.0935907002 0.7382202872 2 C 1.3939387573 -3.1122235367 1.2831467201 3 C 1.3356848192 -1.1683653438 0.0421708849 4 C 0.0105896184 -1.6888589789 0.1606849883 5 N 0.0671975749 -2.8678808619 0.9116421901 6 C -1.0448554184 -3.3857646051 1.6193704271 7 C -1.9366768722 -2.4985415269 2.2343577024 8 C -3.0289508588 -3.0038945628 2.9238214163 9 C -3.2008434193 -4.3902894714 3.0089598975 10 C -2.3239682958 -5.2819506390 2.4187491397 11 C -1.2418441290 -4.7689622421 1.7040359928 12 H -0.5565088578 -5.4401432900 1.1925957951 13 H -1.7606284752 -1.4285586004 2.1647726648 14 H -2.4819383559 -6.3551083562 2.4916219962 15 C -4.0817967427 -2.2458538732 3.6277467957 16 C -5.0288970644 -3.0726659473 4.2381946277 17 S -4.6553885228 -4.7994596946 3.9606027755 18 C -6.1091952911 -2.5776725685 4.9485508454 19 C -6.2415153048 -1.1922823908 5.0498405817 20 C -4.2275712115 -0.8639412364 3.7315980993 21 C -5.3088755069 -0.3480467374 4.4449811765 22 H -3.5158101854 -0.1885930188 3.2612411716 23 H -6.8284998293 -3.2487197262 5.4117743110 24 H -5.4229871313 0.7305510387 4.5285041074 25 H -7.0770684942 -0.7700963473 5.6031689906 26 O -4.2791175209 -5.4557520260 5.2128667690 27 O -5.6758633131 -5.4126379029 3.1099886206 28 C 1.9085511568 -4.0963049923 2.1225171562 29 C 3.5700409794 -2.0699142139 1.0535143930 30 C 3.2723577348 -4.0653138166 2.3988319114 31 C 4.0947261619 -3.0619696166 1.8730143370 32 H 1.2715875959 -4.8560644508 2.5655509550 33 H 3.6995978326 -4.8306910263 3.0426487000 34 H 4.2082914919 -1.2760965764 0.6769831190 35 H 5.1567093324 -3.0580323135 2.1084975488 36 C -2.1130094004 -2.2193265676 -1.1508521716 37 C -3.1717897246 -1.4414215434 -1.6616763748 38 C -1.1683311877 -1.3192444121 -0.5281297404 39 C -1.7206159119 -0.0058795618 -0.6442606197 40 N -2.9334652944 -0.1019692242 -1.3304955982 41 C -3.5819264548 0.9824248598 -1.9655213285 42 C -4.9779225272 1.0712329697 -1.9153874520 43 C -5.6178645740 2.1233762937 -2.5625688436 44 C -4.8474401116 3.0763441884 -3.2313822521 45 C -3.4640165604 3.0102461380 -3.2818047994 46 C -2.8293403246 1.9484102374 -2.6466962206 47 H -1.7473564437 1.8564929540 -2.6787367993 48 H -5.5430139140 0.3285749357 -1.3571929133 49 H -2.8873011217 3.7604996507 -3.8169760461 50 C -7.0671650993 2.3998350855 -2.6307138405 51 C -7.3642996123 3.5585955126 -3.3533890028 52 S -5.8760262507 4.3357203244 -3.9687052179 53 C -8.6576519260 4.0115267367 -3.5468875980 54 C -9.6977625586 3.2678779682 -2.9879996839 55 C -8.1147955134 1.6658046866 -2.0793638804 56 C -9.4248802918 2.1073240192 -2.2627449205 57 H -7.9196754816 0.7580349263 -1.5123916683 58 H -8.8532774603 4.9169641898 -4.1160798851 59 H -10.2455875932 1.5366754865 -1.8340014760 60 O -5.8212805663 4.2564791460 -5.4282540069 61 O -5.6601619474 5.6250465504 -3.3123031472 62 C -4.1865208375 -1.9958985057 -2.4370171994 63 C -2.0836743272 -3.5944990233 -1.4186105120 64 C -4.1461912972 -3.3674705115 -2.6704738548 65 C -3.1073132196 -4.1595410056 -2.1671981892 66 H -4.9758187966 -1.3854311146 -2.8656498613 67 H -4.9325375346 -3.8261350908 -3.2655625466 68 H -1.2585875380 -4.2057420802 -1.0641453326 69 H -3.0967434420 -5.2269908563 -2.3742312209 70 C -2.2042057989 2.0935906276 0.7382202380 71 C -1.3939388175 3.1122234461 1.2831466891 72 C -1.3356848751 1.1683652583 0.0421708681 73 C -0.0105896688 1.6888589084 0.1606849760 74 N -0.0671976252 2.8678807372 0.9116422338 75 C 1.0448553850 3.3857645529 1.6193703914 76 C 1.9366768982 2.4985415225 2.2343576387 77 C 3.0289508773 3.0038946175 2.9238213318 78 C 3.2008433813 4.3902895379 3.0089597955 79 C 2.3239682342 5.2819506593 2.4187490006 80 C 1.2418440664 4.7689622000 1.7040358907 81 H 0.5565087729 5.4401432086 1.1925956714 82 H 1.7606285075 1.4285585893 2.1647726704 83 H 2.4819382815 6.3551083836 2.4916217873 84 C 4.0817968041 2.2458539836 3.6277467038 85 C 5.0288970863 3.0726661013 4.2381945415 86 S 4.6553884950 4.7994598318 3.9606026569 87 C 6.1091953459 2.5776727739 4.9485507433 88 C 6.2415154151 1.1922826075 5.0498404964 89 C 4.2275713363 0.8639413579 3.7315980075 90 C 5.3088756515 0.3480469073 4.4449810886 91 H 3.5158103365 0.1885931022 3.2612410934 92 H 6.8284998664 3.2487199654 5.4117741863 93 H 5.4229872962 -0.7305508625 4.5285040637 94 H 7.0770686545 0.7700966022 5.6031688634 95 O 4.2791174799 5.4557521653 5.2128666459 96 O 5.6758632602 5.4126380631 3.1099884883 97 C -1.9085512183 4.0963049227 2.1225170934 98 C -3.5700410336 2.0699141335 1.0535143819 99 C -3.2723578166 4.0653137923 2.3988317849 100 C -4.0947262511 3.0619695803 1.8730142584 101 H -1.2715876638 4.8560643701 2.5655508941 102 H -3.6995979259 4.8306910507 3.0426485092 103 H -4.2082915593 1.2760965267 0.6769830642 104 H -5.1567094294 3.0580322957 2.1084974414 105 C 2.1130094100 2.2193264953 -1.1508520657 106 C 3.1717897591 1.4414214728 -1.6616762244 107 C 1.1683311681 1.3192443277 -0.5281297017 108 C 1.7206158648 0.0058794652 -0.6442606268 109 N 2.9334652898 0.1019691441 -1.3304955259 110 C 3.5819264451 -0.9824249125 -1.9655213110 111 C 4.9779225128 -1.0712330663 -1.9153873901 112 C 5.6178645553 -2.1233763337 -2.5625688678 113 C 4.8474400938 -3.0763441246 -3.2313824218 114 C 3.4640165546 -3.0102460333 -3.2818050182 115 C 2.8293403192 -1.9484101858 -2.6466963487 116 H 1.7473564417 -1.8564928646 -2.6787369659 117 H 5.5430138966 -0.3285751127 -1.3571927428 118 H 2.8873011156 -3.7604994893 -3.8169763446 119 C 7.0671650724 -2.3998351731 -2.6307138173 120 C 7.3642995835 -3.5585955203 -3.3533891089 121 S 5.8760262287 -4.3357201968 -3.9687055087 122 C 8.6576518875 -4.0115267701 -3.5468876826 123 C 9.6977625230 -3.2678781018 -2.9879996260 124 C 8.1147954889 -1.6658048840 -2.0793636996 125 C 9.4248802584 -2.1073242339 -2.2627447303 126 H 7.9196754689 -0.7580352142 -1.5123913687 127 H 8.8532774167 -4.9169641622 -4.1160800505 128 H 10.2455875591 -1.5366757334 -1.8340012431 129 O 5.8212805813 -4.2564788521 -5.4282542875 130 O 5.6601618824 -5.6250464902 -3.3123035872 131 C 4.1865208965 1.9958984600 -2.4370169986 132 C 2.0836744104 3.5944989780 -1.4186102764 133 C 4.1461914022 3.3674704823 -2.6704735667 134 C 3.1073133457 4.1595409914 -2.1671978744 135 H 4.9758188476 1.3854310766 -2.8656496826 136 H 4.9325376571 3.8261350688 -3.2655622319 137 H 1.2585875919 4.2057420168 -1.0641451516 138 H 3.0967436124 5.2269908597 -2.3742308267 139 H -10.7262192578 3.5952951293 -3.1201687045 140 H 10.7262192233 -3.5952952432 -3.1201687000 Point Group: c1 Number of degrees of freedom: 414 Energy is -5483.571619093 Hessian updated using BFGS update 251 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.007445 0.007499 0.007499 0.013106 0.013128 0.013992 0.014592 0.015537 0.015608 0.016189 0.016661 0.017115 0.017745 0.017931 0.018019 0.018474 0.018850 0.018914 0.018946 0.019359 0.019376 0.019503 0.019563 0.019764 0.019906 0.019932 0.019945 0.020277 0.020394 0.020560 0.020594 0.020601 0.020924 0.020969 0.022216 0.022519 0.022631 0.022714 0.022719 0.022774 0.022867 0.022913 0.022928 0.022985 0.023009 0.023022 0.023029 0.023055 0.023069 0.023069 0.023071 0.023085 0.023098 0.023180 0.023188 0.023199 0.023237 0.023251 0.023272 0.023339 0.023442 0.023462 0.023470 0.023501 0.023565 0.023578 0.023633 0.023812 0.023848 0.023930 0.023974 0.031425 0.039356 0.080316 0.096591 0.096605 0.096681 0.097476 0.097644 0.109763 0.109764 0.109929 0.121582 0.121582 0.121687 0.159527 0.159854 0.159944 0.159956 0.159965 0.159969 0.159969 0.159976 0.159979 0.159980 0.159988 0.159990 0.159994 0.159996 0.159997 0.159998 0.160000 0.160000 0.160000 0.160000 0.160000 0.160000 0.160148 0.160315 0.176586 0.219265 0.219907 0.219975 0.219976 0.219984 0.219986 0.220000 0.223958 0.224481 0.224559 0.224561 0.224988 0.225625 0.226028 0.226053 0.227168 0.228718 0.228968 0.233513 0.234679 0.235555 0.241638 0.241861 0.242485 0.243490 0.243648 0.243905 0.244345 0.245179 0.245398 0.246058 0.246248 0.246553 0.247081 0.247548 0.247994 0.248148 0.249291 0.249721 0.249966 0.249968 0.249997 0.267731 0.268550 0.269003 0.270393 0.270423 0.270675 0.270680 0.287441 0.340473 0.341574 0.350353 0.350542 0.350542 0.350663 0.350713 0.350846 0.350940 0.350954 0.351092 0.351166 0.351182 0.351202 0.351248 0.351355 0.351356 0.351434 0.351457 0.351533 0.352128 0.352375 0.352448 0.352632 0.352815 0.352873 0.353072 0.353671 0.365011 0.365258 0.367963 0.373011 0.390073 0.392908 0.394161 0.406079 0.408430 0.414042 0.414903 0.420781 0.423521 0.423874 0.425836 0.426499 0.426825 0.427167 0.430438 0.430478 0.432585 0.435688 0.436638 0.437103 0.440989 0.443292 0.446467 0.449010 0.449307 0.452782 0.452991 0.457162 0.457429 0.457746 0.458249 0.458850 0.459551 0.460992 0.464283 0.464286 0.464314 0.466142 0.466640 0.466645 0.466805 0.466917 0.466963 0.471324 0.472175 0.472569 0.473123 0.473206 0.475150 0.475334 0.477977 0.478651 0.479354 0.480473 0.902872 0.903493 0.904402 0.904403 0.904782 Minimum search - taking simple RFO step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00000217 Step Taken. Stepsize is 0.009507 Maximum Tolerance Cnvgd? Gradient 0.000270 0.000300 YES Displacement 0.003748 0.001200 NO Energy change -0.000004 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.120109 ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 2.2035340011 -2.0952231240 0.7361802173 2 C 1.3930471885 -3.1137424113 1.2808926860 3 C 1.3350650398 -1.1691092936 0.0412387191 4 C 0.0097389489 -1.6892426886 0.1598193207 5 N 0.0662990205 -2.8687514369 0.9101296723 6 C -1.0452700039 -3.3876128953 1.6180227141 7 C -1.9381348256 -2.5015007341 2.2331918464 8 C -3.0291882496 -3.0083182891 2.9236402818 9 C -3.1985723832 -4.3949836632 3.0098033571 10 C -2.3204437901 -5.2854908217 2.4197425037 11 C -1.2396969189 -4.7710786331 1.7039799215 12 H -0.5529618594 -5.4414251115 1.1932867490 13 H -1.7638393506 -1.4312672624 2.1629586960 14 H -2.4762749376 -6.3588865885 2.4937580787 15 C -4.0829539815 -2.2517429116 3.6278412647 16 C -5.0280797220 -3.0798878241 4.2395768481 17 S -4.6516399712 -4.8061681209 3.9628428690 18 C -6.1087310068 -2.5864374739 4.9504883143 19 C -6.2435640065 -1.2012342158 5.0509425590 20 C -4.2312511009 -0.8700365088 3.7308867318 21 C -5.3129833290 -0.3556795656 4.4447450925 22 H -3.5211796068 -0.1936715726 3.2594754373 23 H -6.8264373983 -3.2585122014 5.4147085932 24 H -5.4290717802 0.7227608223 4.5275636609 25 H -7.0794886173 -0.7802304623 5.6046167433 26 O -4.2732127867 -5.4609308806 5.2152567131 27 O -5.6716522270 -5.4217854612 3.1134374260 28 C 1.9074884245 -4.0989058976 2.1190402794 29 C 3.5696286262 -2.0727063395 1.0504599911 30 C 3.2715057016 -4.0690104567 2.3944798639 31 C 4.0941879904 -3.0657599148 1.8688795196 32 H 1.2702536375 -4.8588387856 2.5614765873 33 H 3.6987115399 -4.8353142897 3.0372243657 34 H 4.2081723786 -1.2791244921 0.6738942131 35 H 5.1563644658 -3.0628155241 2.1035172559 36 C -2.1138905589 -2.2181788245 -1.1525383626 37 C -3.1725314858 -1.4396102139 -1.6627052115 38 C -1.1690848505 -1.3188534310 -0.5288704033 39 C -1.7205803057 -0.0050988733 -0.6449776984 40 N -2.9338218616 -0.1004423890 -1.3306203015 41 C -3.5822655187 0.9846543188 -1.9645597304 42 C -4.9782506887 1.0738743117 -1.9139126545 43 C -5.6181386776 2.1264810950 -2.5604528396 44 C -4.8476553161 3.0795804014 -3.2290158304 45 C -3.4642568743 3.0131850817 -3.2797995986 46 C -2.8296521027 1.9508426419 -2.6454377459 47 H -1.7477061229 1.8586238418 -2.6779339345 48 H -5.5433810529 0.3310374241 -1.3560050351 49 H -2.8875167935 3.7635518038 -3.8147874688 50 C -7.0674133543 2.4032839696 -2.6282183811 51 C -7.3644529406 3.5624315605 -3.3503264403 52 S -5.8761253097 4.3395311945 -3.9655405458 53 C -8.6577533967 4.0156973837 -3.5434398066 54 C -9.6979268532 3.2719893449 -2.9847512940 55 C -8.1151171606 1.6692106707 -2.0770540031 56 C -9.4251515891 2.1110576827 -2.2600612290 57 H -7.9200968990 0.7611453490 -1.5105235275 58 H -8.8532941720 4.9214264087 -4.1122005490 59 H -10.2459106321 1.5403675708 -1.8314691056 60 O -5.8217049164 4.2609908334 -5.4251402074 61 O -5.6598758778 5.6285092320 -3.3085792148 62 C -4.1874683388 -1.9932668242 -2.4383883805 63 C -2.0847851093 -3.5931116718 -1.4216336368 64 C -4.1474199853 -3.3646493400 -2.6730419431 65 C -3.1085950910 -4.1573256474 -2.1706308718 66 H -4.9766648972 -1.3822914020 -2.8664800549 67 H -4.9338907524 -3.8226557296 -3.2684787265 68 H -1.2597185045 -4.2047961731 -1.0679180525 69 H -3.0982057246 -5.2245848055 -2.3786744077 70 C -2.2035339854 2.0952230781 0.7361802477 71 C -1.3930471735 3.1137423666 1.2808927181 72 C -1.3350650283 1.1691092589 0.0412387322 73 C -0.0097389333 1.6892426755 0.1598193182 74 N -0.0662990088 2.8687513891 0.9101297188 75 C 1.0452700088 3.3876128825 1.6180227377 76 C 1.9381348375 2.5015007389 2.2331918799 77 C 3.0291882462 3.0083183113 2.9236403250 78 C 3.1985723684 4.3949836896 3.0098033843 79 C 2.3204437904 5.2854908311 2.4197424804 80 C 1.2396969308 4.7710786202 1.7039798943 81 H 0.5529618910 5.4414250841 1.1932866789 82 H 1.7638393534 1.4312672648 2.1629587719 83 H 2.4762749479 6.3588866004 2.4937580011 84 C 4.0829539627 2.2517429530 3.6278413504 85 C 5.0280796733 3.0798878781 4.2395769585 86 S 4.6516399394 4.8061681675 3.9628429246 87 C 6.1087309494 2.5864375430 4.9504884550 88 C 6.2435639465 1.2012342895 5.0509427360 89 C 4.2312510894 0.8700365551 3.7308868383 90 C 5.3129832925 0.3556796266 4.4447452493 91 H 3.5211796135 0.1936716022 3.2594755367 92 H 6.8264373238 3.2585122812 5.4147087439 93 H 5.4290717241 -0.7227607586 4.5275638720 94 H 7.0794885591 0.7802305458 5.6046169285 95 O 4.2732127190 5.4609309483 5.2152567474 96 O 5.6716522226 5.4217854915 3.1134375023 97 C -1.9074884073 4.0989058560 2.1190403116 98 C -3.5696286104 2.0727063102 1.0504600100 99 C -3.2715056879 4.0690104311 2.3944798791 100 C -4.0941879819 3.0657599055 1.8688795164 101 H -1.2702536299 4.8588387516 2.5614766156 102 H -3.6987115416 4.8353143077 3.0372243193 103 H -4.2081723751 1.2791244728 0.6738942278 104 H -5.1563644650 3.0628155329 2.1035172234 105 C 2.1138905483 2.2181787837 -1.1525384252 106 C 3.1725314690 1.4396101646 -1.6627052814 107 C 1.1690848719 1.3188534049 -0.5288703999 108 C 1.7205803099 0.0050988382 -0.6449777234 109 N 2.9338218559 0.1004423490 -1.3306203401 110 C 3.5822655234 -0.9846543670 -1.9645597466 111 C 4.9782506971 -1.0738743345 -1.9139126793 112 C 5.6181387021 -2.1264811064 -2.5604528598 113 C 4.8476553512 -3.0795804366 -3.2290158282 114 C 3.4642569071 -3.0131851559 -3.2797995726 115 C 2.8296521178 -1.9508427204 -2.6454377296 116 H 1.7477061344 -1.8586239454 -2.6779338931 117 H 5.5433810500 -0.3310374239 -1.3560050805 118 H 2.8875168336 -3.7635519238 -3.8147873871 119 C 7.0674133836 -2.4032839409 -2.6282184303 120 C 7.3644529897 -3.5624315171 -3.3503264988 121 S 5.8761253641 -4.3395312185 -3.9655405429 122 C 8.6577534557 -4.0156972945 -3.5434399034 123 C 9.6979269078 -3.2719892179 -2.9847514313 124 C 8.1151171813 -1.6692106103 -2.0770540731 125 C 9.4251516196 -2.1110575731 -2.2600613501 126 H 7.9200969092 -0.7611453181 -1.5105235578 127 H 8.8532942436 -4.9214263247 -4.1122006307 128 H 10.2459106510 -1.5403674367 -1.8314692386 129 O 5.8217049057 -4.2609908969 -5.4251402031 130 O 5.6598760081 -5.6285092409 -3.3085791563 131 C 4.1874682992 1.9932667545 -2.4383884958 132 C 2.0847850940 3.5931116244 -1.4216337294 133 C 4.1474199381 3.3646492652 -2.6730420881 134 C 3.1085950562 4.1573255845 -2.1706310039 135 H 4.9766648083 1.3822913130 -2.8664802276 136 H 4.9338906614 3.8226556337 -3.2684789466 137 H 1.2597184490 4.2047961155 -1.0679182221 138 H 3.0982056801 5.2245847391 -2.3786745657 139 H -10.7263440157 3.5996509874 -3.1166382407 140 H 10.7263440811 -3.5996508012 -3.1166384505 ---------------------------------------------------------------- Nuclear Repulsion Energy = 18852.43553835 hartrees There are 340 alpha and 340 beta electrons Nucleus-field energy = 0.0000000441 hartrees Requested basis set is 6-31G(d) There are 476 shells and 1544 basis functions A cutoff of 1.0D-11 yielded 28557 shell pairs There are 322007 function pairs Smallest overlap matrix eigenvalue = 1.66E-04 Guess MOs from SCF MO coefficient file ----------------------------------------------------------------------- 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 A restricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-08 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -5483.6482585286 9.92e-06 2 -5483.6483130586 1.86e-06 3 -5483.6483152530 1.45e-06 4 -5483.6483157409 4.31e-07 5 -5483.6483157983 1.42e-07 6 -5483.6483158054 4.29e-08 7 -5483.6483158050 1.47e-08 8 -5483.6483158069 6.07e-09 Convergence criterion met --------------------------------------- SCF time: CPU 1901.29s wall 141.00s SCF energy in the final basis set = -5483.6483158069 Total energy in the final basis set = -5483.6483158069 CIS/TDDFT memory preview: -------------------------- NOV = NOa*NVa + NOb*NVb = 818720 NRoots = 2, max iter = 300, max vectors = 600 Size of each subspace vector: 6.25 Mb Davidson algorithm may add up to 2 x NOV x NRoots (= 25.0 Mb) per iteration Max memory = 7495.6 Mb (worst case scenario) Currently available memory = 5000.0 Mb In case of problems: (a) increase memory (MEM_TOTAL = 7496 can hold 600 subspace vectors), or (b) request fewer states (CIS_N_ROOTS = 1 will fit in current MEM_TOTAL), or (c) reduce MAX_CIS_SUBSPACE (= 400 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 CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 2 0.000129 0.000089 2 0 2 0.000063 0.000034 3 0 2 0.000033 0.000019 4 0 2 0.000018 0.000012 5 0 2 0.000013 0.000009 6 0 2 0.000011 0.000010 7 1 1 0.000007 0.000006 8 1 1 0.000005 0.000005 9 1 1 0.000004 0.000004 10 1 1 0.000003 0.000002 11 1 1 0.000002 0.000002 12 1 1 0.000002 0.000001 13 1 1 0.000002 0.000001 14 1 1 0.000002 0.000002 15 1 1 0.000002 0.000002 16 1 1 0.000002 0.000001 17 1 1 0.000002 0.000001 18 2 0 0.000001 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 2.0870 Total energy for state 1: -5483.57162060 au Multiplicity: Singlet Trans. Mom.: -0.0000 X 0.0000 Y -0.0056 Z Strength : 0.0000015861 D( 340) --> V( 1) amplitude = 0.9566 Excited state 2: excitation energy (eV) = 3.3263 Total energy for state 2: -5483.52607556 au Multiplicity: Singlet Trans. Mom.: 0.3279 X -0.5311 Y 0.0000 Z Strength : 0.0317460090 D( 338) --> V( 1) amplitude = -0.3040 D( 340) --> V( 2) amplitude = 0.8310 D( 340) --> V( 4) amplitude = -0.3085 --------------------------------------------------- Calculating Relaxed Density --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 2 0.000099 0.000059 2 0 2 0.000040 0.000022 3 0 2 0.000018 0.000009 4 0 2 0.000008 0.000004 5 0 2 0.000004 0.000002 6 2 0 0.000000 0.000000 Roots Converged --------------------------------------------------- SETman timing summary (seconds) CPU time 22508.16s System time 0.00s Wall time 1995.48s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -89.1234 -89.1234 -89.1225 -89.1225 -19.1940 -19.1940 -19.1939 -19.1939 -19.1931 -19.1931 -19.1931 -19.1931 -14.4632 -14.4632 -14.4625 -14.4625 -10.3130 -10.3130 -10.3120 -10.3120 -10.3001 -10.3001 -10.2999 -10.2999 -10.2869 -10.2869 -10.2856 -10.2856 -10.2842 -10.2842 -10.2833 -10.2833 -10.2829 -10.2829 -10.2823 -10.2823 -10.2815 -10.2815 -10.2813 -10.2813 -10.2802 -10.2802 -10.2796 -10.2796 -10.2757 -10.2757 -10.2752 -10.2752 -10.2734 -10.2734 -10.2709 -10.2709 -10.2700 -10.2700 -10.2696 -10.2696 -10.2693 -10.2693 -10.2689 -10.2689 -10.2684 -10.2684 -10.2664 -10.2664 -10.2648 -10.2648 -10.2648 -10.2648 -10.2638 -10.2638 -10.2630 -10.2630 -10.2601 -10.2601 -10.2580 -10.2580 -10.2555 -10.2555 -10.2517 -10.2517 -10.2504 -10.2504 -10.2482 -10.2482 -10.2478 -10.2478 -10.2460 -10.2460 -10.2439 -10.2439 -10.2438 -10.2438 -10.2426 -10.2426 -10.2390 -10.2390 -8.1879 -8.1879 -8.1870 -8.1870 -6.1418 -6.1418 -6.1416 -6.1416 -6.1414 -6.1414 -6.1409 -6.1409 -6.1407 -6.1407 -6.1405 -6.1405 -1.1752 -1.1752 -1.1741 -1.1741 -1.0931 -1.0879 -1.0875 -1.0832 -1.0674 -1.0674 -1.0664 -1.0664 -0.9889 -0.9888 -0.9870 -0.9869 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0.1371 0.1385 0.1406 0.1414 0.1422 0.1430 0.1441 0.1476 0.1515 0.1517 0.1524 0.1546 0.1649 0.1659 0.1665 0.1665 0.1756 0.1769 0.1808 0.1815 0.1842 0.1893 0.1923 0.1940 0.1953 0.1956 0.1990 0.1995 0.2017 0.2052 0.2062 0.2089 0.2113 0.2117 0.2143 0.2154 0.2155 0.2162 0.2166 0.2202 0.2221 0.2237 0.2246 0.2255 0.2259 0.2269 0.2286 0.2314 0.2342 0.2353 0.2368 0.2404 0.2409 0.2412 0.2445 0.2463 0.2464 0.2471 0.2481 0.2483 0.2510 0.2515 0.2571 0.2600 0.2631 0.2658 0.2708 0.2717 0.2740 0.2795 0.2796 0.2824 0.2842 0.2864 0.2875 0.2886 0.2909 0.2944 0.2959 0.2987 0.2991 0.3021 0.3062 0.3108 0.3149 0.3170 0.3188 0.3230 0.3236 0.3300 0.3311 0.3319 0.3330 0.3348 0.3364 0.3370 0.3405 0.3408 0.3470 0.3495 0.3582 0.3595 0.3601 0.3626 0.3648 0.3671 0.3676 0.3711 0.3729 0.3731 0.3752 0.3786 0.3822 0.3862 0.3881 0.3904 0.3992 0.4019 0.4042 0.4065 0.4088 0.4124 0.4144 0.4157 0.4178 0.4210 0.4217 0.4249 0.4251 0.4262 0.4274 0.4299 0.4304 0.4337 0.4456 0.4457 0.4532 0.4603 0.4604 0.4610 0.4613 0.4632 0.4635 0.4679 0.4708 0.4754 0.4768 0.4784 0.4788 0.4831 0.4887 0.4904 0.4918 0.5010 0.5030 0.5066 0.5101 0.5106 0.5138 0.5209 0.5264 0.5435 0.5437 0.5456 0.5488 0.5511 0.5531 0.5551 0.5557 0.5617 0.5632 0.5640 0.5650 0.5654 0.5663 0.5685 0.5698 0.5703 0.5720 0.5744 0.5755 0.5783 0.5800 0.5804 0.5812 0.5822 0.5830 0.5835 0.5896 0.5899 0.5912 0.5915 0.5925 0.5936 0.5947 0.5950 0.5958 0.5979 0.5985 0.5993 0.5995 0.6004 0.6015 0.6027 0.6039 0.6044 0.6069 0.6086 0.6090 0.6098 0.6112 0.6162 0.6163 0.6185 0.6212 0.6213 0.6225 0.6234 0.6270 0.6277 0.6279 0.6285 0.6299 0.6315 0.6350 0.6361 0.6362 0.6393 0.6405 0.6409 0.6413 0.6417 0.6422 0.6448 0.6453 0.6461 0.6468 0.6474 0.6482 0.6487 0.6492 0.6505 0.6511 0.6512 0.6548 0.6588 0.6615 0.6620 0.6634 0.6639 0.6647 0.6656 0.6679 0.6682 0.6688 0.6700 0.6701 0.6710 0.6712 0.6749 0.6766 0.6785 0.6788 0.6794 0.6805 0.6817 0.6837 0.6869 0.6892 0.6912 0.6923 0.6938 0.6940 0.6983 0.6993 0.7015 0.7047 0.7057 0.7074 0.7118 0.7201 0.7227 0.7268 0.7278 0.7304 0.7404 0.7424 0.7438 0.7444 0.7475 0.7490 0.7513 0.7516 0.7674 0.7675 0.7745 0.7759 0.7760 0.7795 0.7822 0.7838 0.7918 0.7994 0.8027 0.8029 0.8075 0.8097 0.8133 0.8145 0.8184 0.8211 0.8215 0.8238 0.8257 0.8266 0.8275 0.8276 0.8321 0.8389 0.8437 0.8463 0.8517 0.8520 0.8522 0.8537 0.8566 0.8571 0.8584 0.8584 0.8599 0.8604 0.8615 0.8619 0.8638 0.8646 0.8656 0.8718 0.8733 0.8754 0.8775 0.8775 0.8802 0.8831 0.8860 0.8867 0.8869 0.8882 0.8907 0.8913 0.8940 0.8953 0.8967 0.8987 0.8994 0.9031 0.9037 0.9059 0.9086 0.9107 0.9119 0.9142 0.9155 0.9163 0.9173 0.9182 0.9191 0.9203 0.9233 0.9251 0.9260 0.9267 0.9281 0.9311 0.9311 0.9333 0.9353 0.9370 0.9388 0.9397 0.9411 0.9418 0.9435 0.9437 0.9449 0.9453 0.9473 0.9480 0.9524 0.9536 0.9547 0.9548 0.9580 0.9600 0.9656 0.9672 0.9710 0.9713 0.9754 0.9780 0.9799 0.9816 0.9830 0.9863 0.9890 0.9909 0.9921 0.9922 0.9945 0.9962 1.0008 1.0050 1.0103 1.0132 1.0164 1.0177 1.0189 1.0200 1.0229 1.0245 1.0290 1.0312 1.0347 1.0394 1.0421 1.0432 1.0438 1.0482 1.0485 1.0509 1.0533 1.0539 1.0559 1.0575 1.0598 1.0635 1.0664 1.0673 1.0701 1.0733 1.0765 1.0767 1.0776 1.0784 1.0818 1.0829 1.0844 1.0862 1.0873 1.0884 1.0915 1.0929 1.0990 1.1027 1.1027 1.1036 1.1045 1.1049 1.1055 1.1067 1.1099 1.1103 1.1163 1.1194 1.1221 1.1234 1.1258 1.1294 1.1337 1.1381 1.1392 1.1434 1.1494 1.1507 1.1620 1.1641 1.1670 1.1676 1.1694 1.1765 1.1792 1.1827 1.1861 1.1894 1.1911 1.1917 1.1936 1.1980 1.2007 1.2017 1.2036 1.2125 1.2140 1.2223 1.2251 1.2270 1.2313 1.2338 1.2370 1.2382 1.2382 1.2404 1.2432 1.2471 1.2475 1.2505 1.2526 1.2546 1.2597 1.2619 1.2641 1.2651 1.2670 1.2705 1.2722 1.2746 1.2748 1.2784 1.2836 1.2875 1.2889 1.2952 1.2958 1.2972 1.3005 1.3039 1.3057 1.3111 1.3171 1.3205 1.3210 1.3239 1.3259 1.3278 1.3288 1.3292 1.3293 1.3309 1.3310 1.3325 1.3329 1.3382 1.3412 1.3507 1.3541 1.3617 1.3703 1.3739 1.3762 1.3776 1.3797 1.3816 1.3915 1.4004 1.4016 1.4107 1.4145 1.4152 1.4216 1.4219 1.4230 1.4272 1.4278 1.4319 1.4323 1.4382 1.4390 1.4436 1.4449 1.4481 1.4534 1.4541 1.4575 1.4603 1.4606 1.4643 1.4655 1.4675 1.4686 1.4693 1.4754 1.4774 1.4790 1.4833 1.4854 1.4864 1.4874 1.4888 1.4922 1.4945 1.4948 1.4985 1.4989 1.4991 1.5000 1.5018 1.5032 1.5060 1.5067 1.5090 1.5093 1.5109 1.5136 1.5154 1.5157 1.5164 1.5179 1.5193 1.5196 1.5219 1.5235 1.5270 1.5289 1.5304 1.5371 1.5386 1.5393 1.5425 1.5443 1.5458 1.5484 1.5485 1.5516 1.5526 1.5532 1.5549 1.5582 1.5634 1.5678 1.5804 1.5897 1.5908 1.5942 1.5952 1.5980 1.6077 1.6094 1.6150 1.6259 1.6279 1.6321 1.6400 1.6455 1.6458 1.6518 1.6672 1.6717 1.6856 1.6943 1.6950 1.6988 1.6991 1.7105 1.7240 1.7340 1.7365 1.7396 1.7400 1.7403 1.7405 1.7459 1.7475 1.7562 1.7655 1.7716 1.7744 1.7759 1.7809 1.7854 1.7915 1.7946 1.7974 1.8004 1.8026 1.8034 1.8042 1.8051 1.8085 1.8092 1.8186 1.8266 1.8282 1.8304 1.8338 1.8349 1.8402 1.8406 1.8416 1.8449 1.8461 1.8505 1.8508 1.8569 1.8581 1.8581 1.8589 1.8590 1.8613 1.8647 1.8669 1.8676 1.8683 1.8692 1.8695 1.8709 1.8719 1.8725 1.8733 1.8797 1.8817 1.8820 1.8846 1.8864 1.8882 1.8886 1.8902 1.8978 1.8990 1.9012 1.9030 1.9048 1.9061 1.9065 1.9083 1.9099 1.9117 1.9208 1.9230 1.9270 1.9301 1.9304 1.9323 1.9345 1.9355 1.9428 1.9453 1.9585 1.9605 1.9625 1.9648 1.9652 1.9654 1.9709 1.9729 1.9743 1.9751 1.9755 1.9779 1.9780 1.9878 1.9890 1.9895 1.9913 1.9941 1.9946 1.9981 2.0030 2.0031 2.0057 2.0061 2.0077 2.0086 2.0095 2.0114 2.0132 2.0161 2.0222 2.0248 2.0255 2.0288 2.0301 2.0342 2.0436 2.0516 2.0576 2.0629 2.0775 2.0869 2.0891 2.0902 2.0922 2.0926 2.0940 2.0951 2.0952 2.0977 2.1047 2.1067 2.1087 2.1127 2.1137 2.1164 2.1167 2.1196 2.1220 2.1269 2.1281 2.1317 2.1331 2.1352 2.1369 2.1406 2.1429 2.1456 2.1469 2.1500 2.1513 2.1522 2.1578 2.1594 2.1668 2.1673 2.1703 2.1765 2.1769 2.1790 2.1795 2.1815 2.1866 2.1870 2.1883 2.1911 2.1927 2.1961 2.1970 2.1976 2.1993 2.2009 2.2065 2.2084 2.2162 2.2172 2.2188 2.2195 2.2204 2.2231 2.2273 2.2304 2.2328 2.2347 2.2370 2.2398 2.2429 2.2441 2.2463 2.2502 2.2559 2.2571 2.2579 2.2588 2.2640 2.2650 2.2680 2.2685 2.2693 2.2706 2.2790 2.2809 2.2886 2.2898 2.2925 2.2964 2.2973 2.2988 2.3027 2.3090 2.3130 2.3138 2.3145 2.3171 2.3205 2.3218 2.3239 2.3320 2.3320 2.3359 2.3386 2.3406 2.3418 2.3442 2.3482 2.3523 2.3529 2.3531 2.3533 2.3550 2.3584 2.3596 2.3605 2.3625 2.3642 2.3720 2.3760 2.3809 2.3938 2.4021 2.4033 2.4081 2.4136 2.4216 2.4281 2.4306 2.4423 2.4472 2.4641 2.4706 2.4781 2.4873 2.4927 2.4931 2.5014 2.5071 2.5130 2.5139 2.5202 2.5257 2.5276 2.5310 2.5434 2.5475 2.5541 2.5614 2.5671 2.5717 2.5732 2.5816 2.5824 2.5875 2.5893 2.5903 2.5995 2.6031 2.6051 2.6126 2.6162 2.6237 2.6301 2.6345 2.6355 2.6363 2.6374 2.6411 2.6451 2.6507 2.6513 2.6651 2.6736 2.6754 2.6774 2.6839 2.6860 2.6874 2.6908 2.6946 2.6979 2.7015 2.7034 2.7057 2.7068 2.7094 2.7107 2.7137 2.7150 2.7195 2.7195 2.7258 2.7294 2.7316 2.7375 2.7383 2.7420 2.7459 2.7465 2.7533 2.7607 2.7624 2.7635 2.7656 2.7671 2.7753 2.7763 2.7792 2.7808 2.7919 2.7961 2.8010 2.8029 2.8060 2.8102 2.8117 2.8117 2.8158 2.8208 2.8251 2.8258 2.8293 2.8354 2.8387 2.8396 2.8399 2.8437 2.8530 2.8539 2.8570 2.8653 2.8721 2.8773 2.8781 2.8810 2.8816 2.8819 2.8820 2.8821 2.8912 2.8965 2.9011 2.9019 2.9187 2.9232 2.9287 2.9334 2.9420 2.9489 2.9571 2.9597 2.9599 2.9782 2.9799 2.9835 2.9935 3.0172 3.0178 3.0247 3.0459 3.0483 3.0488 3.0503 3.0637 3.0754 3.0837 3.1027 3.1198 3.1878 3.1928 3.1980 3.2159 3.2166 3.2261 3.2912 3.2918 3.2985 3.3001 3.3253 3.3367 3.3553 3.3605 3.3815 3.3900 3.3973 3.4029 3.4588 3.5020 3.5034 3.5051 3.5116 3.5128 3.5195 3.5227 3.5907 3.9723 3.9725 3.9737 3.9737 3.9959 3.9962 3.9966 3.9970 4.0514 4.0514 4.0524 4.0524 4.1304 4.1308 4.1328 4.1331 4.1381 4.1389 4.1401 4.1405 4.1514 4.1536 4.1549 4.1550 4.1554 4.1566 4.1595 4.1599 4.1627 4.1664 4.1706 4.1736 4.1977 4.1992 4.2000 4.2101 4.2143 4.2157 4.2212 4.2230 4.2248 4.2440 4.2489 4.2562 4.2597 4.2890 4.2916 4.2971 4.3024 4.3123 4.3124 4.3193 4.3471 4.3522 4.3570 4.3620 4.3727 4.3794 4.3903 4.3951 4.3963 4.4019 4.4151 4.4188 4.4404 4.4606 4.4675 4.4712 4.4785 4.4830 4.4848 4.4858 4.4886 4.5018 4.5072 4.5080 4.5476 4.5569 4.5584 4.5668 4.6637 4.6933 4.7029 4.7168 4.7253 4.7278 4.7363 4.7776 4.8488 4.8493 4.8542 4.8543 4.8840 4.8893 4.8936 4.9800 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.068159 2 C 0.294854 3 C -0.073677 4 C 0.246815 5 N -0.727868 6 C 0.242138 7 C -0.178189 8 C 0.085547 9 C -0.256886 10 C -0.203932 11 C -0.183521 12 H 0.200328 13 H 0.208110 14 H 0.214402 15 C 0.101850 16 C -0.265930 17 S 1.204494 18 C -0.192122 19 C -0.152243 20 C -0.184679 21 C -0.179363 22 H 0.199018 23 H 0.210342 24 H 0.186194 25 H 0.186186 26 O -0.497307 27 O -0.497761 28 C -0.186897 29 C -0.214315 30 C -0.185003 31 C -0.183286 32 H 0.184538 33 H 0.174327 34 H 0.172192 35 H 0.167635 36 C 0.063723 37 C 0.300155 38 C -0.069960 39 C 0.261662 40 N -0.740442 41 C 0.248069 42 C -0.225228 43 C 0.094755 44 C -0.259223 45 C -0.204300 46 C -0.147273 47 H 0.209729 48 H 0.200007 49 H 0.216038 50 C 0.103846 51 C -0.265491 52 S 1.205534 53 C -0.190546 54 C -0.151885 55 C -0.181009 56 C -0.174317 57 H 0.183022 58 H 0.212008 59 H 0.186832 60 O -0.495884 61 O -0.496816 62 C -0.188739 63 C -0.205882 64 C -0.183885 65 C -0.176813 66 H 0.181986 67 H 0.173831 68 H 0.172085 69 H 0.171770 70 C 0.068159 71 C 0.294854 72 C -0.073677 73 C 0.246815 74 N -0.727868 75 C 0.242138 76 C -0.178189 77 C 0.085547 78 C -0.256886 79 C -0.203932 80 C -0.183521 81 H 0.200328 82 H 0.208110 83 H 0.214402 84 C 0.101850 85 C -0.265930 86 S 1.204494 87 C -0.192122 88 C -0.152243 89 C -0.184679 90 C -0.179363 91 H 0.199018 92 H 0.210342 93 H 0.186194 94 H 0.186186 95 O -0.497307 96 O -0.497761 97 C -0.186897 98 C -0.214315 99 C -0.185003 100 C -0.183286 101 H 0.184538 102 H 0.174327 103 H 0.172192 104 H 0.167635 105 C 0.063724 106 C 0.300155 107 C -0.069960 108 C 0.261662 109 N -0.740442 110 C 0.248069 111 C -0.225228 112 C 0.094755 113 C -0.259223 114 C -0.204300 115 C -0.147273 116 H 0.209729 117 H 0.200007 118 H 0.216038 119 C 0.103846 120 C -0.265491 121 S 1.205534 122 C -0.190546 123 C -0.151885 124 C -0.181009 125 C -0.174317 126 H 0.183022 127 H 0.212008 128 H 0.186832 129 O -0.495884 130 O -0.496816 131 C -0.188739 132 C -0.205882 133 C -0.183885 134 C -0.176813 135 H 0.181986 136 H 0.173831 137 H 0.172085 138 H 0.171770 139 H 0.188486 140 H 0.188486 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 2.5318 Tot 2.5318 Quadrupole Moments (Debye-Ang) XX -474.9120 XY -33.2104 YY -643.5970 XZ -0.0000 YZ -0.0000 ZZ -624.4886 Octopole Moments (Debye-Ang^2) XXX -0.0000 XXY 0.0000 XYY -0.0000 YYY 0.0000 XXZ -43.5405 XYZ -449.2219 YYZ -127.3369 XZZ 0.0000 YZZ -0.0000 ZZZ 40.6766 Hexadecapole Moments (Debye-Ang^3) XXXX -60670.3496 XXXY -955.8988 XXYY -21391.6868 XYYY 2805.4500 YYYY -39475.7124 XXXZ -0.0001 XXYZ 0.0000 XYYZ 0.0000 YYYZ -0.0002 XXZZ -17463.7395 XYZZ 1053.0069 YYZZ -13554.9513 XZZZ 0.0001 YZZZ -0.0001 ZZZZ -32819.5398 ----------------------------------------------------------------- Calculating analytic gradient of the CIS energy CIS relaxed dipole moment 1 1 0.0000000 2 0.0000000 3 0.8898745 Magnitude: 0.890 au 2.262 Debye CIS 1 State Energy is -5483.5716206019 Gradient of the state energy (including CIS Excitation Energy) 1 2 3 4 5 6 1 0.0000039 -0.0000062 0.0000141 0.0000034 0.0000745 -0.0000436 2 -0.0000047 0.0000203 -0.0000091 0.0000151 -0.0000415 -0.0000272 3 -0.0000083 0.0000168 0.0000033 -0.0000203 0.0000040 0.0000118 7 8 9 10 11 12 1 0.0000155 -0.0000112 0.0000096 -0.0000050 0.0000157 0.0000355 2 -0.0000015 0.0000074 -0.0000153 -0.0000010 0.0000247 -0.0000039 3 0.0000331 0.0000117 -0.0000028 0.0000045 0.0000148 0.0000209 13 14 15 16 17 18 1 0.0000035 0.0000022 -0.0000005 -0.0000034 0.0000015 -0.0000008 2 0.0000003 -0.0000019 -0.0000005 -0.0000048 -0.0000034 -0.0000000 3 0.0000029 0.0000029 0.0000002 0.0000007 0.0000055 0.0000039 19 20 21 22 23 24 1 -0.0000015 0.0000087 -0.0000047 -0.0000086 -0.0000013 0.0000031 2 -0.0000031 -0.0000006 0.0000011 -0.0000063 -0.0000014 -0.0000012 3 0.0000006 -0.0000018 0.0000026 0.0000054 0.0000011 -0.0000040 25 26 27 28 29 30 1 -0.0000014 -0.0000033 0.0000018 -0.0000301 -0.0000026 -0.0000027 2 -0.0000020 0.0000014 -0.0000009 0.0000126 0.0000056 -0.0000071 3 0.0000011 -0.0000037 0.0000007 -0.0000202 -0.0000326 0.0000066 31 32 33 34 35 36 1 0.0000080 -0.0000343 -0.0000010 0.0000050 0.0000037 0.0000205 2 -0.0000012 -0.0000199 -0.0000030 0.0000075 -0.0000011 0.0000048 3 0.0000061 -0.0000081 -0.0000002 -0.0000131 -0.0000047 -0.0000233 37 38 39 40 41 42 1 0.0000035 -0.0000183 -0.0000141 0.0000088 -0.0000031 -0.0000083 2 0.0000032 0.0000015 -0.0000091 -0.0000148 0.0000162 0.0000033 3 0.0000038 0.0000232 -0.0000627 0.0000158 0.0000449 0.0000131 43 44 45 46 47 48 1 -0.0000020 -0.0000009 -0.0000004 0.0000063 0.0000032 0.0000015 2 0.0000008 -0.0000023 0.0000056 -0.0000022 -0.0000013 -0.0000016 3 -0.0000025 -0.0000058 -0.0000005 0.0000038 0.0000018 -0.0000024 49 50 51 52 53 54 1 -0.0000011 -0.0000017 -0.0000021 -0.0000006 -0.0000035 -0.0000014 2 -0.0000002 0.0000003 -0.0000003 -0.0000026 -0.0000006 -0.0000019 3 -0.0000009 -0.0000021 -0.0000029 0.0000011 0.0000009 -0.0000002 55 56 57 58 59 60 1 0.0000009 -0.0000020 -0.0000005 -0.0000021 -0.0000009 -0.0000011 2 -0.0000021 -0.0000003 -0.0000011 -0.0000010 -0.0000014 0.0000004 3 0.0000015 -0.0000004 -0.0000010 -0.0000004 -0.0000001 -0.0000008 61 62 63 64 65 66 1 -0.0000018 -0.0000026 0.0000068 -0.0000002 -0.0000028 0.0000003 2 -0.0000000 0.0000022 -0.0000088 -0.0000054 0.0000015 0.0000009 3 -0.0000003 -0.0000014 -0.0000184 0.0000000 -0.0000034 0.0000002 67 68 69 70 71 72 1 0.0000007 -0.0000047 -0.0000018 -0.0000039 0.0000062 -0.0000141 2 -0.0000020 0.0000098 -0.0000024 0.0000047 -0.0000203 0.0000091 3 -0.0000006 -0.0000211 -0.0000002 -0.0000083 0.0000168 0.0000033 73 74 75 76 77 78 1 -0.0000034 -0.0000745 0.0000436 -0.0000155 0.0000112 -0.0000096 2 -0.0000150 0.0000415 0.0000272 0.0000015 -0.0000074 0.0000153 3 -0.0000203 0.0000040 0.0000118 0.0000331 0.0000117 -0.0000028 79 80 81 82 83 84 1 0.0000050 -0.0000157 -0.0000355 -0.0000035 -0.0000022 0.0000005 2 0.0000010 -0.0000247 0.0000039 -0.0000003 0.0000019 0.0000005 3 0.0000045 0.0000148 0.0000209 0.0000029 0.0000029 0.0000002 85 86 87 88 89 90 1 0.0000034 -0.0000015 0.0000008 0.0000015 -0.0000087 0.0000047 2 0.0000048 0.0000034 0.0000000 0.0000031 0.0000006 -0.0000011 3 0.0000007 0.0000055 0.0000039 0.0000006 -0.0000018 0.0000026 91 92 93 94 95 96 1 0.0000086 0.0000013 -0.0000031 0.0000014 0.0000033 -0.0000018 2 0.0000063 0.0000014 0.0000012 0.0000020 -0.0000014 0.0000009 3 0.0000054 0.0000011 -0.0000040 0.0000010 -0.0000037 0.0000007 97 98 99 100 101 102 1 0.0000301 0.0000026 0.0000027 -0.0000080 0.0000343 0.0000010 2 -0.0000126 -0.0000056 0.0000071 0.0000012 0.0000199 0.0000030 3 -0.0000202 -0.0000326 0.0000066 0.0000061 -0.0000081 -0.0000002 103 104 105 106 107 108 1 -0.0000050 -0.0000037 -0.0000205 -0.0000035 0.0000183 0.0000141 2 -0.0000075 0.0000011 -0.0000048 -0.0000032 -0.0000015 0.0000091 3 -0.0000131 -0.0000047 -0.0000233 0.0000038 0.0000232 -0.0000627 109 110 111 112 113 114 1 -0.0000088 0.0000031 0.0000083 0.0000020 0.0000009 0.0000004 2 0.0000148 -0.0000162 -0.0000033 -0.0000008 0.0000023 -0.0000056 3 0.0000158 0.0000449 0.0000131 -0.0000025 -0.0000058 -0.0000005 115 116 117 118 119 120 1 -0.0000063 -0.0000032 -0.0000015 0.0000011 0.0000017 0.0000021 2 0.0000022 0.0000013 0.0000016 0.0000002 -0.0000003 0.0000003 3 0.0000038 0.0000018 -0.0000024 -0.0000009 -0.0000021 -0.0000029 121 122 123 124 125 126 1 0.0000006 0.0000035 0.0000014 -0.0000009 0.0000020 0.0000005 2 0.0000026 0.0000006 0.0000019 0.0000021 0.0000003 0.0000011 3 0.0000011 0.0000009 -0.0000002 0.0000015 -0.0000004 -0.0000010 127 128 129 130 131 132 1 0.0000021 0.0000009 0.0000011 0.0000018 0.0000026 -0.0000068 2 0.0000010 0.0000014 -0.0000004 0.0000000 -0.0000022 0.0000088 3 -0.0000004 -0.0000001 -0.0000008 -0.0000003 -0.0000014 -0.0000184 133 134 135 136 137 138 1 0.0000002 0.0000028 -0.0000003 -0.0000007 0.0000047 0.0000018 2 0.0000054 -0.0000015 -0.0000009 0.0000020 -0.0000098 0.0000024 3 0.0000000 -0.0000034 0.0000002 -0.0000006 -0.0000211 -0.0000002 139 140 1 -0.0000013 0.0000013 2 -0.0000014 0.0000014 3 -0.0000002 -0.0000002 Gradient time: CPU 8620.74 s wall 810.03 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 140 1164 0 0 0 0 0 0 Cartesian Hessian Update Hessian updated using BFGS update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 6 Coordinates (Angstroms) ATOM X Y Z 1 C 2.2035340011 -2.0952231240 0.7361802173 2 C 1.3930471885 -3.1137424113 1.2808926860 3 C 1.3350650398 -1.1691092936 0.0412387191 4 C 0.0097389489 -1.6892426886 0.1598193207 5 N 0.0662990205 -2.8687514369 0.9101296723 6 C -1.0452700039 -3.3876128953 1.6180227141 7 C -1.9381348256 -2.5015007341 2.2331918464 8 C -3.0291882496 -3.0083182891 2.9236402818 9 C -3.1985723832 -4.3949836632 3.0098033571 10 C -2.3204437901 -5.2854908217 2.4197425037 11 C -1.2396969189 -4.7710786331 1.7039799215 12 H -0.5529618594 -5.4414251115 1.1932867490 13 H -1.7638393506 -1.4312672624 2.1629586960 14 H -2.4762749376 -6.3588865885 2.4937580787 15 C -4.0829539815 -2.2517429116 3.6278412647 16 C -5.0280797220 -3.0798878241 4.2395768481 17 S -4.6516399712 -4.8061681209 3.9628428690 18 C -6.1087310068 -2.5864374739 4.9504883143 19 C -6.2435640065 -1.2012342158 5.0509425590 20 C -4.2312511009 -0.8700365088 3.7308867318 21 C -5.3129833290 -0.3556795656 4.4447450925 22 H -3.5211796068 -0.1936715726 3.2594754373 23 H -6.8264373983 -3.2585122014 5.4147085932 24 H -5.4290717802 0.7227608223 4.5275636609 25 H -7.0794886173 -0.7802304623 5.6046167433 26 O -4.2732127867 -5.4609308806 5.2152567131 27 O -5.6716522270 -5.4217854612 3.1134374260 28 C 1.9074884245 -4.0989058976 2.1190402794 29 C 3.5696286262 -2.0727063395 1.0504599911 30 C 3.2715057016 -4.0690104567 2.3944798639 31 C 4.0941879904 -3.0657599148 1.8688795196 32 H 1.2702536375 -4.8588387856 2.5614765873 33 H 3.6987115399 -4.8353142897 3.0372243657 34 H 4.2081723786 -1.2791244921 0.6738942131 35 H 5.1563644658 -3.0628155241 2.1035172559 36 C -2.1138905589 -2.2181788245 -1.1525383626 37 C -3.1725314858 -1.4396102139 -1.6627052115 38 C -1.1690848505 -1.3188534310 -0.5288704033 39 C -1.7205803057 -0.0050988733 -0.6449776984 40 N -2.9338218616 -0.1004423890 -1.3306203015 41 C -3.5822655187 0.9846543188 -1.9645597304 42 C -4.9782506887 1.0738743117 -1.9139126545 43 C -5.6181386776 2.1264810950 -2.5604528396 44 C -4.8476553161 3.0795804014 -3.2290158304 45 C -3.4642568743 3.0131850817 -3.2797995986 46 C -2.8296521027 1.9508426419 -2.6454377459 47 H -1.7477061229 1.8586238418 -2.6779339345 48 H -5.5433810529 0.3310374241 -1.3560050351 49 H -2.8875167935 3.7635518038 -3.8147874688 50 C -7.0674133543 2.4032839696 -2.6282183811 51 C -7.3644529406 3.5624315605 -3.3503264403 52 S -5.8761253097 4.3395311945 -3.9655405458 53 C -8.6577533967 4.0156973837 -3.5434398066 54 C -9.6979268532 3.2719893449 -2.9847512940 55 C -8.1151171606 1.6692106707 -2.0770540031 56 C -9.4251515891 2.1110576827 -2.2600612290 57 H -7.9200968990 0.7611453490 -1.5105235275 58 H -8.8532941720 4.9214264087 -4.1122005490 59 H -10.2459106321 1.5403675708 -1.8314691056 60 O -5.8217049164 4.2609908334 -5.4251402074 61 O -5.6598758778 5.6285092320 -3.3085792148 62 C -4.1874683388 -1.9932668242 -2.4383883805 63 C -2.0847851093 -3.5931116718 -1.4216336368 64 C -4.1474199853 -3.3646493400 -2.6730419431 65 C -3.1085950910 -4.1573256474 -2.1706308718 66 H -4.9766648972 -1.3822914020 -2.8664800549 67 H -4.9338907524 -3.8226557296 -3.2684787265 68 H -1.2597185045 -4.2047961731 -1.0679180525 69 H -3.0982057246 -5.2245848055 -2.3786744077 70 C -2.2035339854 2.0952230781 0.7361802477 71 C -1.3930471735 3.1137423666 1.2808927181 72 C -1.3350650283 1.1691092589 0.0412387322 73 C -0.0097389333 1.6892426755 0.1598193182 74 N -0.0662990088 2.8687513891 0.9101297188 75 C 1.0452700088 3.3876128825 1.6180227377 76 C 1.9381348375 2.5015007389 2.2331918799 77 C 3.0291882462 3.0083183113 2.9236403250 78 C 3.1985723684 4.3949836896 3.0098033843 79 C 2.3204437904 5.2854908311 2.4197424804 80 C 1.2396969308 4.7710786202 1.7039798943 81 H 0.5529618910 5.4414250841 1.1932866789 82 H 1.7638393534 1.4312672648 2.1629587719 83 H 2.4762749479 6.3588866004 2.4937580011 84 C 4.0829539627 2.2517429530 3.6278413504 85 C 5.0280796733 3.0798878781 4.2395769585 86 S 4.6516399394 4.8061681675 3.9628429246 87 C 6.1087309494 2.5864375430 4.9504884550 88 C 6.2435639465 1.2012342895 5.0509427360 89 C 4.2312510894 0.8700365551 3.7308868383 90 C 5.3129832925 0.3556796266 4.4447452493 91 H 3.5211796135 0.1936716022 3.2594755367 92 H 6.8264373238 3.2585122812 5.4147087439 93 H 5.4290717241 -0.7227607586 4.5275638720 94 H 7.0794885591 0.7802305458 5.6046169285 95 O 4.2732127190 5.4609309483 5.2152567474 96 O 5.6716522226 5.4217854915 3.1134375023 97 C -1.9074884073 4.0989058560 2.1190403116 98 C -3.5696286104 2.0727063102 1.0504600100 99 C -3.2715056879 4.0690104311 2.3944798791 100 C -4.0941879819 3.0657599055 1.8688795164 101 H -1.2702536299 4.8588387516 2.5614766156 102 H -3.6987115416 4.8353143077 3.0372243193 103 H -4.2081723751 1.2791244728 0.6738942278 104 H -5.1563644650 3.0628155329 2.1035172234 105 C 2.1138905483 2.2181787837 -1.1525384252 106 C 3.1725314690 1.4396101646 -1.6627052814 107 C 1.1690848719 1.3188534049 -0.5288703999 108 C 1.7205803099 0.0050988382 -0.6449777234 109 N 2.9338218559 0.1004423490 -1.3306203401 110 C 3.5822655234 -0.9846543670 -1.9645597466 111 C 4.9782506971 -1.0738743345 -1.9139126793 112 C 5.6181387021 -2.1264811064 -2.5604528598 113 C 4.8476553512 -3.0795804366 -3.2290158282 114 C 3.4642569071 -3.0131851559 -3.2797995726 115 C 2.8296521178 -1.9508427204 -2.6454377296 116 H 1.7477061344 -1.8586239454 -2.6779338931 117 H 5.5433810500 -0.3310374239 -1.3560050805 118 H 2.8875168336 -3.7635519238 -3.8147873871 119 C 7.0674133836 -2.4032839409 -2.6282184303 120 C 7.3644529897 -3.5624315171 -3.3503264988 121 S 5.8761253641 -4.3395312185 -3.9655405429 122 C 8.6577534557 -4.0156972945 -3.5434399034 123 C 9.6979269078 -3.2719892179 -2.9847514313 124 C 8.1151171813 -1.6692106103 -2.0770540731 125 C 9.4251516196 -2.1110575731 -2.2600613501 126 H 7.9200969092 -0.7611453181 -1.5105235578 127 H 8.8532942436 -4.9214263247 -4.1122006307 128 H 10.2459106510 -1.5403674367 -1.8314692386 129 O 5.8217049057 -4.2609908969 -5.4251402031 130 O 5.6598760081 -5.6285092409 -3.3085791563 131 C 4.1874682992 1.9932667545 -2.4383884958 132 C 2.0847850940 3.5931116244 -1.4216337294 133 C 4.1474199381 3.3646492652 -2.6730420881 134 C 3.1085950562 4.1573255845 -2.1706310039 135 H 4.9766648083 1.3822913130 -2.8664802276 136 H 4.9338906614 3.8226556337 -3.2684789466 137 H 1.2597184490 4.2047961155 -1.0679182221 138 H 3.0982056801 5.2245847391 -2.3786745657 139 H -10.7263440157 3.5996509874 -3.1166382407 140 H 10.7263440811 -3.5996508012 -3.1166384505 Point Group: c1 Number of degrees of freedom: 414 Energy is -5483.571620602 Hessian updated using BFGS update 217 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.007452 0.007500 0.013116 0.013116 0.013128 0.013791 0.014351 0.015564 0.015606 0.016127 0.017546 0.017804 0.017936 0.018165 0.018682 0.018853 0.018926 0.019156 0.019487 0.019505 0.019653 0.019861 0.019905 0.020274 0.020543 0.020577 0.020923 0.020968 0.022173 0.022308 0.022583 0.022678 0.022771 0.022862 0.022910 0.022913 0.022985 0.023009 0.023015 0.023026 0.023054 0.023069 0.023071 0.023085 0.023098 0.023177 0.023187 0.023236 0.023241 0.023261 0.023333 0.023432 0.023445 0.023462 0.023500 0.023565 0.023577 0.023633 0.023811 0.023915 0.023973 0.027379 0.033335 0.042790 0.079073 0.096589 0.096684 0.097477 0.097646 0.109762 0.109928 0.121583 0.121691 0.159539 0.159890 0.159956 0.159958 0.159965 0.159973 0.159976 0.159987 0.159989 0.159993 0.159994 0.159997 0.159998 0.160000 0.160000 0.160000 0.160000 0.160000 0.160033 0.160242 0.160770 0.183020 0.219910 0.219975 0.219976 0.219992 0.220002 0.224472 0.224528 0.225208 0.226023 0.226031 0.226098 0.233249 0.234321 0.235486 0.236229 0.242178 0.243456 0.243826 0.245155 0.245183 0.245183 0.245970 0.246243 0.246533 0.246554 0.248106 0.249270 0.249673 0.249950 0.249967 0.249996 0.256973 0.268208 0.268551 0.270379 0.270660 0.280150 0.315929 0.340613 0.341585 0.344590 0.350446 0.350542 0.350542 0.350664 0.350730 0.350846 0.350940 0.350954 0.351094 0.351167 0.351182 0.351195 0.351250 0.351356 0.351356 0.351434 0.351457 0.351591 0.352130 0.352383 0.352626 0.352911 0.353456 0.353624 0.367909 0.371514 0.382443 0.390143 0.393059 0.394085 0.406599 0.409591 0.414261 0.414909 0.423364 0.423593 0.425627 0.426336 0.426799 0.427018 0.428542 0.431160 0.434195 0.435771 0.437921 0.438361 0.441720 0.443992 0.446528 0.449061 0.449351 0.457157 0.457743 0.458204 0.458778 0.459351 0.460978 0.464270 0.464307 0.466102 0.466591 0.466637 0.466645 0.466838 0.470727 0.471774 0.472021 0.472055 0.472342 0.473046 0.474898 0.476534 0.477975 0.478671 0.479980 0.495378 0.902872 0.903509 0.904402 0.904402 0.904782 Minimum search - taking simple RFO step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00000208 Step Taken. Stepsize is 0.005561 Maximum Tolerance Cnvgd? Gradient 0.000478 0.000300 NO Displacement 0.002210 0.001200 NO Energy change -0.000002 0.000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: 0.070557 ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 2.2036279828 -2.0945744580 0.7380357104 2 C 1.3931872255 -3.1132504615 1.2825854345 3 C 1.3352302961 -1.1688736106 0.0424473592 4 C 0.0099846868 -1.6891524812 0.1609187553 5 N 0.0665357451 -2.8687001610 0.9110456023 6 C -1.0455471412 -3.3877572664 1.6179097190 7 C -1.9387417520 -2.5016288248 2.2325421088 8 C -3.0307173640 -3.0083634115 2.9215464107 9 C -3.2008156145 -4.3949933907 3.0067054322 10 C -2.3225126892 -5.2855434852 2.4169517011 11 C -1.2407811590 -4.7711944177 1.7026276654 12 H -0.5540871412 -5.4415242372 1.1918752296 13 H -1.7639847994 -1.4314250766 2.1630099868 14 H -2.4790179690 -6.3589068296 2.4899897270 15 C -4.0848926811 -2.2517016263 3.6250169971 16 C -5.0310618411 -3.0797620012 4.2352385271 17 S -4.6550930498 -4.8060606859 3.9579425496 18 C -6.1122724586 -2.5862144137 4.9452261165 19 C -6.2465687021 -1.2010043382 5.0463228923 20 C -4.2326555752 -0.8699832895 3.7286750989 21 C -5.3149272151 -0.3555329905 4.4416420135 22 H -3.5217420125 -0.1936825914 3.2584273083 23 H -6.8308005677 -3.2582212053 5.4082687814 24 H -5.4306104590 0.7229122100 4.5249682421 25 H -7.0829048502 -0.7799240398 5.5993146696 26 O -4.2782931994 -5.4616958702 5.2103922344 27 O -5.6744646134 -5.4207480052 3.1070950579 28 C 1.9075963234 -4.0979515785 2.1213291775 29 C 3.5695266851 -2.0714149960 1.0531258090 30 C 3.2714428423 -4.0674238681 2.3975323870 31 C 4.0940212260 -3.0640032142 1.8721276430 32 H 1.2704711216 -4.8579542187 2.5637589654 33 H 3.6985824114 -4.8333282499 3.0407945223 34 H 4.2079521499 -1.2776455126 0.6767660309 35 H 5.1560452224 -3.0605187370 2.1074409379 36 C -2.1139711889 -2.2186260485 -1.1504738241 37 C -3.1726361430 -1.4402864070 -1.6609094694 38 C -1.1689134221 -1.3189935771 -0.5276865272 39 C -1.7206389042 -0.0053602924 -0.6437792719 40 N -2.9338368745 -0.1009591315 -1.3294953361 41 C -3.5822179924 0.9838349264 -1.9639981896 42 C -4.9781758956 1.0732355441 -1.9131842554 43 C -5.6180321347 2.1256171722 -2.5601043938 44 C -4.8475431143 3.0782961681 -3.2292551665 45 C -3.4641648011 3.0116882900 -3.2802624991 46 C -2.8295910798 1.9495876230 -2.6454741973 47 H -1.7476626810 1.8572301841 -2.6780860796 48 H -5.5433038256 0.3307799542 -1.3547668778 49 H -2.8874164991 3.7617229373 -3.8157061090 50 C -7.0672742356 2.4025871683 -2.6277080084 51 C -7.3642906878 3.5614335434 -3.3503040063 52 S -5.8759788728 4.3380255624 -3.9661975740 53 C -8.6575644532 4.0147823217 -3.5433829520 54 C -9.6977296864 3.2714825860 -2.9841348687 55 C -8.1149660722 1.6689188375 -2.0759857004 56 C -9.4249735763 2.1108582528 -2.2589449638 57 H -7.9199556578 0.7611007132 -1.5090547673 58 H -8.8530885146 4.9202662599 -4.1125381750 59 H -10.2457248991 1.5404852099 -1.8299170419 60 O -5.8218591544 4.2587515579 -5.4257684789 61 O -5.6594163574 5.6272967581 -3.3099150361 62 C -4.1877102975 -1.9943521141 -2.4361173024 63 C -2.0850973060 -3.5937628972 -1.4185016801 64 C -4.1478215795 -3.3658962745 -2.6698619146 65 C -3.1090649820 -4.1583700974 -2.1669792022 66 H -4.9769345936 -1.3835996514 -2.8644717372 67 H -4.9344249040 -3.8242175157 -3.2648796927 68 H -1.2601088144 -4.2053138102 -1.0643403567 69 H -3.0988525771 -5.2257813998 -2.3742411835 70 C -2.2036279953 2.0945743662 0.7380357566 71 C -1.3931872437 3.1132503701 1.2825854808 72 C -1.3352303074 1.1688735351 0.0424473815 73 C -0.0099846985 1.6891524219 0.1609187752 74 N -0.0665357658 2.8687000746 0.9110456569 75 C 1.0455471159 3.3877572339 1.6179097348 76 C 1.9387417654 2.5016288220 2.2325421214 77 C 3.0307173696 3.0083634462 2.9215464034 78 C 3.2008155819 4.3949934348 3.0067054039 79 C 2.3225126471 5.2855434944 2.4169516277 80 C 1.2407811276 4.7711943876 1.7026276161 81 H 0.5540871105 5.4415241798 1.1918751464 82 H 1.7639848284 1.4314250676 2.1630100357 83 H 2.4790179229 6.3589068441 2.4899895874 84 C 4.0848927093 2.2517017033 3.6250169977 85 C 5.0310618355 3.0797621171 4.2352385311 86 S 4.6550930151 4.8060607837 3.9579424971 87 C 6.1122724830 2.5862145705 4.9452261080 88 C 6.2465687654 1.2010045001 5.0463229081 89 C 4.2326556535 0.8699833744 3.7286751083 90 C 5.3149273082 0.3555331176 4.4416420352 91 H 3.5217421161 0.1936826410 3.2584273257 92 H 6.8308005766 3.2582213899 5.4082687556 93 H 5.4306105694 -0.7229120774 4.5249683036 94 H 7.0829049513 0.7799242321 5.5993146557 95 O 4.2782931539 5.4616959888 5.2103921682 96 O 5.6744645659 5.4207481019 3.1070949890 97 C -1.9075963428 4.0979514885 2.1213292221 98 C -3.5695266987 2.0714149174 1.0531258407 99 C -3.2714428713 4.0674238078 2.3975323950 100 C -4.0940212514 3.0640031601 1.8721276389 101 H -1.2704711538 4.8579541401 2.5637590074 102 H -3.6985824601 4.8333282339 3.0407944659 103 H -4.2079521765 1.2776454381 0.6767660652 104 H -5.1560452562 3.0605186979 2.1074409017 105 C 2.1139711745 2.2186259950 -1.1504737849 106 C 3.1726361263 1.4402863617 -1.6609094563 107 C 1.1689134223 1.3189935165 -0.5276864844 108 C 1.7206388885 0.0053602292 -0.6437792824 109 N 2.9338368558 0.1009590797 -1.3294953508 110 C 3.5822179837 -0.9838349613 -1.9639982136 111 C 4.9781758855 -1.0732355907 -1.9131842329 112 C 5.6180321405 -2.1256171941 -2.5601043972 113 C 4.8475431314 -3.0782961522 -3.2292552408 114 C 3.4641648257 -3.0116882677 -3.2802626122 115 C 2.8295910872 -1.9495876263 -2.6454742826 116 H 1.7476626888 -1.8572301795 -2.6780861868 117 H 5.5433037985 -0.3307800292 -1.3547668015 118 H 2.8874165347 -3.7617229103 -3.8157062412 119 C 7.0672742412 -2.4025871963 -2.6277079825 120 C 7.3642907115 -3.5614335220 -3.3503040420 121 S 5.8759789073 -4.3380255176 -3.9661976749 122 C 8.6575644802 -4.0147822913 -3.5433829851 123 C 9.6977297043 -3.2714825901 -2.9841348452 124 C 8.1149660658 -1.6689189039 -2.0759855968 125 C 9.4249735758 -2.1108583059 -2.2589448707 126 H 7.9199556485 -0.7611007891 -1.5090546452 127 H 8.8530885511 -4.9202662063 -4.1125382445 128 H 10.2457248854 -1.5404852900 -1.8299168896 129 O 5.8218592025 -4.2587514650 -5.4257685753 130 O 5.6594163888 -5.6272967388 -3.3099151872 131 C 4.1877102622 1.9943520793 -2.4361173088 132 C 2.0850973111 3.5937628550 -1.4185015828 133 C 4.1478215554 3.3658962501 -2.6698618718 134 C 3.1090649801 4.1583700676 -2.1669791016 135 H 4.9769344965 1.3835996087 -2.8644718400 136 H 4.9344248470 3.8242174980 -3.2648796898 137 H 1.2601087948 4.2053137519 -1.0643402877 138 H 3.0988525855 5.2257813793 -2.3742410434 139 H -10.7261273334 3.5992214824 -3.1159764775 140 H 10.7261273581 -3.5992214511 -3.1159765016 ---------------------------------------------------------------- Nuclear Repulsion Energy = 18853.65078645 hartrees There are 340 alpha and 340 beta electrons Nucleus-field energy = 0.0000000442 hartrees Requested basis set is 6-31G(d) There are 476 shells and 1544 basis functions A cutoff of 1.0D-11 yielded 28567 shell pairs There are 322037 function pairs Smallest overlap matrix eigenvalue = 1.66E-04 Guess MOs from SCF MO coefficient file ----------------------------------------------------------------------- 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 A restricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-08 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -5483.6482837560 6.23e-06 2 -5483.6483070064 1.25e-06 3 -5483.6483080618 1.03e-06 4 -5483.6483083046 2.75e-07 5 -5483.6483083292 8.07e-08 6 -5483.6483083332 2.52e-08 7 -5483.6483083344 8.89e-09 Convergence criterion met --------------------------------------- SCF time: CPU 1689.86s wall 127.00s SCF energy in the final basis set = -5483.6483083344 Total energy in the final basis set = -5483.6483083344 CIS/TDDFT memory preview: -------------------------- NOV = NOa*NVa + NOb*NVb = 818720 NRoots = 2, max iter = 300, max vectors = 600 Size of each subspace vector: 6.25 Mb Davidson algorithm may add up to 2 x NOV x NRoots (= 25.0 Mb) per iteration Max memory = 7495.6 Mb (worst case scenario) Currently available memory = 5000.0 Mb In case of problems: (a) increase memory (MEM_TOTAL = 7496 can hold 600 subspace vectors), or (b) request fewer states (CIS_N_ROOTS = 1 will fit in current MEM_TOTAL), or (c) reduce MAX_CIS_SUBSPACE (= 400 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 CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 2 0.000129 0.000089 2 0 2 0.000063 0.000034 3 0 2 0.000033 0.000019 4 0 2 0.000018 0.000012 5 0 2 0.000013 0.000009 6 0 2 0.000011 0.000010 7 1 1 0.000007 0.000006 8 1 1 0.000005 0.000005 9 1 1 0.000004 0.000004 10 1 1 0.000003 0.000002 11 1 1 0.000002 0.000002 12 1 1 0.000002 0.000001 13 1 1 0.000002 0.000001 14 1 1 0.000002 0.000002 15 1 1 0.000002 0.000002 16 1 1 0.000002 0.000001 17 1 1 0.000002 0.000001 18 2 0 0.000001 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- TDDFT/TDA Excitation Energies --------------------------------------------------- Excited state 1: excitation energy (eV) = 2.0868 Total energy for state 1: -5483.57162058 au Multiplicity: Singlet Trans. Mom.: -0.0000 X 0.0000 Y -0.0065 Z Strength : 0.0000021572 D( 340) --> V( 1) amplitude = 0.9565 Excited state 2: excitation energy (eV) = 3.3260 Total energy for state 2: -5483.52607859 au Multiplicity: Singlet Trans. Mom.: 0.3281 X -0.5300 Y 0.0000 Z Strength : 0.0316631939 D( 338) --> V( 1) amplitude = -0.2997 D( 340) --> V( 2) amplitude = 0.8303 D( 340) --> V( 4) amplitude = -0.3117 --------------------------------------------------- Calculating Relaxed Density --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 2 0.000099 0.000059 2 0 2 0.000040 0.000022 3 0 2 0.000018 0.000009 4 0 2 0.000008 0.000004 5 0 2 0.000004 0.000002 6 2 0 0.000000 0.000000 Roots Converged --------------------------------------------------- SETman timing summary (seconds) CPU time 21679.34s System time 0.00s Wall time 1935.23s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -89.1234 -89.1234 -89.1225 -89.1225 -19.1940 -19.1940 -19.1939 -19.1939 -19.1931 -19.1931 -19.1931 -19.1931 -14.4632 -14.4632 -14.4625 -14.4625 -10.3130 -10.3130 -10.3120 -10.3120 -10.3001 -10.3001 -10.2999 -10.2999 -10.2869 -10.2869 -10.2856 -10.2856 -10.2842 -10.2842 -10.2833 -10.2833 -10.2829 -10.2829 -10.2823 -10.2823 -10.2815 -10.2815 -10.2813 -10.2813 -10.2802 -10.2802 -10.2796 -10.2796 -10.2757 -10.2757 -10.2752 -10.2752 -10.2734 -10.2734 -10.2709 -10.2709 -10.2700 -10.2700 -10.2696 -10.2696 -10.2693 -10.2693 -10.2689 -10.2689 -10.2684 -10.2684 -10.2664 -10.2664 -10.2648 -10.2648 -10.2648 -10.2648 -10.2638 -10.2638 -10.2630 -10.2630 -10.2601 -10.2601 -10.2580 -10.2580 -10.2555 -10.2555 -10.2517 -10.2517 -10.2504 -10.2504 -10.2482 -10.2482 -10.2478 -10.2478 -10.2460 -10.2460 -10.2439 -10.2439 -10.2438 -10.2438 -10.2426 -10.2426 -10.2390 -10.2390 -8.1879 -8.1879 -8.1870 -8.1870 -6.1418 -6.1418 -6.1416 -6.1416 -6.1414 -6.1414 -6.1409 -6.1409 -6.1407 -6.1407 -6.1405 -6.1405 -1.1752 -1.1752 -1.1741 -1.1741 -1.0931 -1.0879 -1.0875 -1.0832 -1.0674 -1.0674 -1.0664 -1.0664 -0.9889 -0.9888 -0.9870 -0.9870 -0.9578 -0.9571 -0.9566 -0.9560 -0.9367 -0.9348 -0.9330 -0.9293 -0.9221 -0.9041 -0.9032 -0.8976 -0.8881 -0.8828 -0.8791 -0.8733 -0.8661 -0.8655 -0.8635 -0.8623 -0.8499 -0.8487 -0.8463 -0.8438 -0.8312 -0.8312 -0.8243 -0.8242 -0.8234 -0.8218 -0.8217 -0.8185 -0.8117 -0.8059 -0.8041 -0.7897 -0.7696 -0.7687 -0.7676 -0.7597 -0.7408 -0.7344 -0.7343 -0.7335 -0.7300 -0.7240 -0.7212 -0.7197 -0.6997 -0.6936 -0.6936 -0.6920 -0.6847 -0.6834 -0.6814 -0.6811 -0.6758 -0.6748 -0.6739 -0.6731 -0.6725 -0.6656 -0.6640 -0.6633 -0.6488 -0.6475 -0.6465 -0.6321 -0.6197 -0.6184 -0.6162 -0.6108 -0.6059 -0.6058 -0.6044 -0.6041 -0.5921 -0.5918 -0.5863 -0.5855 -0.5795 -0.5777 -0.5739 -0.5701 -0.5690 -0.5661 -0.5615 -0.5580 -0.5555 -0.5553 -0.5550 -0.5538 -0.5499 -0.5430 -0.5427 -0.5419 -0.5363 -0.5344 -0.5336 -0.5316 -0.5280 -0.5280 -0.5258 -0.5255 -0.5254 -0.5249 -0.5244 -0.5240 -0.5235 -0.5233 -0.5206 -0.5203 -0.5177 -0.5172 -0.5164 -0.5162 -0.5146 -0.5146 -0.5135 -0.5133 -0.5101 -0.5084 -0.5083 -0.5072 -0.5031 -0.4975 -0.4968 -0.4959 -0.4913 -0.4905 -0.4888 -0.4884 -0.4829 -0.4815 -0.4812 -0.4804 -0.4737 -0.4694 -0.4689 -0.4685 -0.4629 -0.4619 -0.4611 -0.4604 -0.4581 -0.4574 -0.4564 -0.4538 -0.4444 -0.4441 -0.4424 -0.4420 -0.4370 -0.4361 -0.4356 -0.4343 -0.4341 -0.4327 -0.4307 -0.4305 -0.4230 -0.4181 -0.4163 -0.4158 -0.4146 -0.4127 -0.4124 -0.4098 -0.3927 -0.3912 -0.3901 -0.3892 -0.3891 -0.3884 -0.3883 -0.3883 -0.3871 -0.3866 -0.3849 -0.3822 -0.3731 -0.3731 -0.3719 -0.3719 -0.3668 -0.3643 -0.3616 -0.3537 -0.3536 -0.3527 -0.3526 -0.3500 -0.3391 -0.3363 -0.3356 -0.3345 -0.3338 -0.3338 -0.3319 -0.3312 -0.3138 -0.3127 -0.3116 -0.3099 -0.3099 -0.3047 -0.3038 -0.3030 -0.2887 -0.2741 -0.2738 -0.2348 -- Virtual -- -0.0489 -0.0307 -0.0288 -0.0275 -0.0238 -0.0115 -0.0082 -0.0072 -0.0061 0.0121 0.0138 0.0190 0.0199 0.0200 0.0240 0.0241 0.0495 0.0500 0.0509 0.0509 0.0578 0.0580 0.0608 0.0611 0.0648 0.0963 0.0970 0.1026 0.1044 0.1045 0.1059 0.1106 0.1123 0.1130 0.1143 0.1169 0.1174 0.1211 0.1226 0.1256 0.1371 0.1385 0.1406 0.1414 0.1422 0.1430 0.1441 0.1476 0.1515 0.1517 0.1524 0.1546 0.1649 0.1659 0.1665 0.1665 0.1756 0.1769 0.1808 0.1815 0.1842 0.1893 0.1923 0.1940 0.1953 0.1956 0.1990 0.1995 0.2017 0.2052 0.2062 0.2089 0.2113 0.2117 0.2143 0.2154 0.2155 0.2162 0.2166 0.2202 0.2221 0.2237 0.2246 0.2255 0.2259 0.2269 0.2286 0.2314 0.2343 0.2353 0.2368 0.2404 0.2409 0.2412 0.2445 0.2463 0.2464 0.2471 0.2481 0.2483 0.2510 0.2515 0.2571 0.2600 0.2631 0.2658 0.2708 0.2717 0.2740 0.2795 0.2796 0.2824 0.2842 0.2864 0.2875 0.2886 0.2909 0.2944 0.2959 0.2987 0.2991 0.3021 0.3062 0.3108 0.3149 0.3170 0.3188 0.3230 0.3236 0.3300 0.3311 0.3319 0.3331 0.3348 0.3364 0.3370 0.3405 0.3408 0.3470 0.3495 0.3582 0.3595 0.3601 0.3626 0.3648 0.3671 0.3676 0.3711 0.3729 0.3731 0.3752 0.3786 0.3822 0.3862 0.3881 0.3904 0.3992 0.4019 0.4042 0.4065 0.4088 0.4124 0.4144 0.4157 0.4178 0.4210 0.4217 0.4249 0.4251 0.4262 0.4274 0.4299 0.4304 0.4337 0.4456 0.4457 0.4532 0.4603 0.4604 0.4610 0.4613 0.4632 0.4634 0.4679 0.4708 0.4754 0.4767 0.4784 0.4788 0.4831 0.4887 0.4904 0.4918 0.5010 0.5029 0.5065 0.5101 0.5105 0.5138 0.5209 0.5264 0.5435 0.5437 0.5456 0.5488 0.5512 0.5532 0.5551 0.5557 0.5617 0.5632 0.5640 0.5650 0.5654 0.5663 0.5684 0.5699 0.5703 0.5720 0.5744 0.5755 0.5783 0.5800 0.5804 0.5811 0.5822 0.5830 0.5835 0.5896 0.5899 0.5912 0.5915 0.5925 0.5936 0.5947 0.5950 0.5958 0.5979 0.5985 0.5993 0.5995 0.6004 0.6014 0.6027 0.6039 0.6044 0.6069 0.6087 0.6090 0.6099 0.6112 0.6161 0.6163 0.6185 0.6212 0.6214 0.6225 0.6234 0.6270 0.6277 0.6279 0.6285 0.6299 0.6315 0.6350 0.6361 0.6362 0.6393 0.6405 0.6409 0.6413 0.6417 0.6422 0.6448 0.6453 0.6461 0.6468 0.6474 0.6482 0.6487 0.6492 0.6505 0.6511 0.6512 0.6548 0.6588 0.6615 0.6620 0.6634 0.6639 0.6647 0.6656 0.6679 0.6682 0.6688 0.6700 0.6701 0.6710 0.6713 0.6749 0.6766 0.6785 0.6788 0.6795 0.6805 0.6817 0.6838 0.6870 0.6892 0.6913 0.6923 0.6939 0.6940 0.6983 0.6993 0.7015 0.7049 0.7057 0.7074 0.7120 0.7201 0.7227 0.7269 0.7278 0.7306 0.7404 0.7424 0.7438 0.7444 0.7475 0.7490 0.7513 0.7516 0.7673 0.7674 0.7745 0.7759 0.7761 0.7795 0.7823 0.7838 0.7919 0.7994 0.8027 0.8030 0.8075 0.8098 0.8133 0.8145 0.8184 0.8211 0.8215 0.8238 0.8257 0.8266 0.8275 0.8276 0.8322 0.8389 0.8437 0.8463 0.8517 0.8520 0.8523 0.8537 0.8566 0.8571 0.8584 0.8584 0.8599 0.8604 0.8615 0.8619 0.8638 0.8646 0.8656 0.8718 0.8733 0.8754 0.8776 0.8776 0.8802 0.8830 0.8860 0.8867 0.8869 0.8882 0.8907 0.8914 0.8940 0.8952 0.8967 0.8987 0.8994 0.9031 0.9037 0.9059 0.9086 0.9107 0.9119 0.9141 0.9155 0.9163 0.9173 0.9182 0.9190 0.9203 0.9233 0.9250 0.9260 0.9267 0.9281 0.9311 0.9312 0.9333 0.9353 0.9370 0.9388 0.9397 0.9411 0.9418 0.9435 0.9437 0.9449 0.9453 0.9472 0.9481 0.9525 0.9536 0.9547 0.9549 0.9580 0.9600 0.9656 0.9672 0.9711 0.9714 0.9755 0.9780 0.9799 0.9817 0.9830 0.9864 0.9890 0.9909 0.9921 0.9922 0.9945 0.9962 1.0007 1.0050 1.0103 1.0133 1.0163 1.0178 1.0189 1.0200 1.0228 1.0245 1.0290 1.0312 1.0347 1.0394 1.0422 1.0433 1.0438 1.0482 1.0486 1.0509 1.0533 1.0540 1.0559 1.0575 1.0598 1.0635 1.0665 1.0673 1.0702 1.0733 1.0766 1.0767 1.0776 1.0784 1.0818 1.0828 1.0844 1.0863 1.0873 1.0883 1.0915 1.0929 1.0991 1.1027 1.1027 1.1036 1.1045 1.1049 1.1056 1.1068 1.1099 1.1103 1.1163 1.1194 1.1221 1.1234 1.1258 1.1294 1.1336 1.1380 1.1391 1.1435 1.1495 1.1507 1.1620 1.1642 1.1670 1.1676 1.1694 1.1765 1.1792 1.1828 1.1861 1.1894 1.1911 1.1917 1.1936 1.1980 1.2006 1.2018 1.2036 1.2125 1.2141 1.2224 1.2251 1.2271 1.2314 1.2339 1.2370 1.2381 1.2383 1.2404 1.2432 1.2471 1.2475 1.2505 1.2526 1.2547 1.2597 1.2619 1.2642 1.2652 1.2670 1.2705 1.2722 1.2747 1.2748 1.2784 1.2835 1.2875 1.2890 1.2952 1.2959 1.2973 1.3005 1.3041 1.3057 1.3112 1.3171 1.3205 1.3210 1.3238 1.3260 1.3278 1.3288 1.3291 1.3293 1.3309 1.3310 1.3325 1.3329 1.3382 1.3413 1.3508 1.3541 1.3616 1.3703 1.3739 1.3762 1.3776 1.3798 1.3816 1.3915 1.4004 1.4016 1.4107 1.4145 1.4152 1.4216 1.4219 1.4229 1.4272 1.4278 1.4319 1.4323 1.4382 1.4391 1.4436 1.4449 1.4481 1.4534 1.4541 1.4575 1.4603 1.4606 1.4643 1.4655 1.4675 1.4687 1.4693 1.4754 1.4774 1.4790 1.4833 1.4854 1.4865 1.4875 1.4888 1.4922 1.4945 1.4948 1.4985 1.4989 1.4991 1.5001 1.5018 1.5032 1.5060 1.5067 1.5090 1.5093 1.5109 1.5136 1.5154 1.5157 1.5165 1.5179 1.5193 1.5196 1.5219 1.5235 1.5270 1.5289 1.5304 1.5371 1.5386 1.5393 1.5425 1.5443 1.5458 1.5484 1.5485 1.5516 1.5526 1.5532 1.5550 1.5582 1.5634 1.5677 1.5805 1.5895 1.5908 1.5944 1.5952 1.5979 1.6079 1.6094 1.6150 1.6260 1.6279 1.6321 1.6400 1.6455 1.6459 1.6518 1.6673 1.6716 1.6856 1.6943 1.6949 1.6988 1.6990 1.7105 1.7239 1.7341 1.7366 1.7396 1.7400 1.7403 1.7405 1.7459 1.7476 1.7562 1.7655 1.7716 1.7744 1.7760 1.7809 1.7854 1.7915 1.7946 1.7974 1.8005 1.8026 1.8034 1.8042 1.8051 1.8085 1.8091 1.8186 1.8267 1.8283 1.8304 1.8338 1.8349 1.8402 1.8406 1.8416 1.8450 1.8461 1.8505 1.8508 1.8569 1.8581 1.8581 1.8589 1.8590 1.8613 1.8647 1.8669 1.8676 1.8683 1.8692 1.8695 1.8709 1.8719 1.8725 1.8733 1.8797 1.8817 1.8820 1.8846 1.8864 1.8882 1.8887 1.8902 1.8978 1.8990 1.9012 1.9031 1.9048 1.9061 1.9066 1.9083 1.9099 1.9117 1.9208 1.9230 1.9270 1.9301 1.9304 1.9323 1.9346 1.9356 1.9428 1.9453 1.9585 1.9605 1.9625 1.9648 1.9652 1.9654 1.9709 1.9729 1.9743 1.9751 1.9755 1.9779 1.9780 1.9878 1.9890 1.9895 1.9913 1.9941 1.9946 1.9981 2.0030 2.0031 2.0058 2.0061 2.0077 2.0087 2.0095 2.0114 2.0132 2.0160 2.0222 2.0248 2.0256 2.0288 2.0302 2.0342 2.0437 2.0516 2.0576 2.0629 2.0775 2.0869 2.0891 2.0902 2.0922 2.0926 2.0940 2.0951 2.0952 2.0977 2.1048 2.1068 2.1087 2.1127 2.1137 2.1165 2.1167 2.1196 2.1220 2.1269 2.1281 2.1317 2.1331 2.1352 2.1369 2.1406 2.1429 2.1456 2.1469 2.1500 2.1513 2.1523 2.1578 2.1594 2.1668 2.1673 2.1703 2.1765 2.1770 2.1790 2.1795 2.1815 2.1866 2.1869 2.1883 2.1911 2.1927 2.1961 2.1970 2.1976 2.1993 2.2009 2.2065 2.2084 2.2162 2.2172 2.2188 2.2195 2.2204 2.2231 2.2273 2.2304 2.2328 2.2348 2.2370 2.2398 2.2429 2.2441 2.2463 2.2503 2.2559 2.2571 2.2579 2.2588 2.2640 2.2650 2.2681 2.2685 2.2693 2.2706 2.2789 2.2809 2.2886 2.2898 2.2925 2.2964 2.2973 2.2988 2.3026 2.3090 2.3131 2.3138 2.3145 2.3171 2.3205 2.3218 2.3239 2.3320 2.3320 2.3359 2.3386 2.3406 2.3418 2.3442 2.3481 2.3523 2.3529 2.3531 2.3533 2.3550 2.3584 2.3596 2.3605 2.3625 2.3642 2.3720 2.3761 2.3810 2.3938 2.4021 2.4034 2.4081 2.4136 2.4215 2.4282 2.4306 2.4423 2.4472 2.4641 2.4705 2.4782 2.4873 2.4927 2.4931 2.5014 2.5071 2.5130 2.5139 2.5202 2.5257 2.5276 2.5310 2.5434 2.5475 2.5542 2.5615 2.5671 2.5717 2.5733 2.5817 2.5825 2.5875 2.5893 2.5903 2.5995 2.6031 2.6051 2.6126 2.6162 2.6237 2.6301 2.6345 2.6355 2.6363 2.6373 2.6411 2.6451 2.6506 2.6513 2.6652 2.6736 2.6754 2.6774 2.6839 2.6860 2.6874 2.6908 2.6946 2.6979 2.7015 2.7034 2.7058 2.7068 2.7095 2.7107 2.7137 2.7150 2.7194 2.7196 2.7257 2.7295 2.7316 2.7375 2.7384 2.7420 2.7459 2.7465 2.7533 2.7607 2.7624 2.7635 2.7656 2.7671 2.7754 2.7763 2.7792 2.7808 2.7919 2.7961 2.8010 2.8029 2.8060 2.8102 2.8117 2.8117 2.8159 2.8208 2.8251 2.8259 2.8292 2.8354 2.8387 2.8396 2.8399 2.8437 2.8530 2.8539 2.8572 2.8654 2.8722 2.8773 2.8781 2.8810 2.8816 2.8819 2.8820 2.8821 2.8912 2.8965 2.9011 2.9019 2.9187 2.9232 2.9287 2.9335 2.9420 2.9490 2.9571 2.9597 2.9600 2.9782 2.9799 2.9835 2.9935 3.0172 3.0178 3.0247 3.0459 3.0483 3.0487 3.0503 3.0637 3.0754 3.0837 3.1028 3.1198 3.1878 3.1928 3.1980 3.2159 3.2166 3.2262 3.2912 3.2918 3.2985 3.3001 3.3253 3.3367 3.3553 3.3605 3.3815 3.3900 3.3974 3.4029 3.4588 3.5020 3.5034 3.5051 3.5116 3.5129 3.5195 3.5227 3.5907 3.9723 3.9725 3.9737 3.9737 3.9959 3.9962 3.9966 3.9969 4.0514 4.0514 4.0524 4.0524 4.1304 4.1309 4.1328 4.1331 4.1381 4.1388 4.1401 4.1405 4.1514 4.1536 4.1550 4.1550 4.1554 4.1566 4.1595 4.1599 4.1627 4.1664 4.1706 4.1736 4.1977 4.1993 4.2000 4.2102 4.2144 4.2158 4.2212 4.2230 4.2248 4.2439 4.2488 4.2565 4.2600 4.2889 4.2916 4.2971 4.3024 4.3123 4.3125 4.3194 4.3471 4.3523 4.3570 4.3620 4.3727 4.3794 4.3903 4.3952 4.3963 4.4020 4.4152 4.4188 4.4405 4.4606 4.4675 4.4713 4.4785 4.4830 4.4848 4.4859 4.4887 4.5019 4.5073 4.5081 4.5477 4.5570 4.5584 4.5668 4.6637 4.6933 4.7029 4.7168 4.7253 4.7278 4.7363 4.7776 4.8488 4.8493 4.8543 4.8544 4.8840 4.8893 4.8936 4.9801 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.068162 2 C 0.294889 3 C -0.073618 4 C 0.246936 5 N -0.727791 6 C 0.241881 7 C -0.178162 8 C 0.085550 9 C -0.256865 10 C -0.203901 11 C -0.183437 12 H 0.200303 13 H 0.208132 14 H 0.214396 15 C 0.101858 16 C -0.265937 17 S 1.204494 18 C -0.192128 19 C -0.152244 20 C -0.184687 21 C -0.179407 22 H 0.199052 23 H 0.210339 24 H 0.186191 25 H 0.186181 26 O -0.497304 27 O -0.497762 28 C -0.186913 29 C -0.214403 30 C -0.184987 31 C -0.183277 32 H 0.184530 33 H 0.174326 34 H 0.172192 35 H 0.167624 36 C 0.063590 37 C 0.300236 38 C -0.069922 39 C 0.261490 40 N -0.740465 41 C 0.248127 42 C -0.225151 43 C 0.094716 44 C -0.259218 45 C -0.204312 46 C -0.147291 47 H 0.209721 48 H 0.200002 49 H 0.216042 50 C 0.103851 51 C -0.265491 52 S 1.205536 53 C -0.190547 54 C -0.151887 55 C -0.181005 56 C -0.174314 57 H 0.183025 58 H 0.212007 59 H 0.186830 60 O -0.495881 61 O -0.496818 62 C -0.188744 63 C -0.205765 64 C -0.183873 65 C -0.176841 66 H 0.181979 67 H 0.173834 68 H 0.172076 69 H 0.171762 70 C 0.068162 71 C 0.294889 72 C -0.073618 73 C 0.246936 74 N -0.727791 75 C 0.241881 76 C -0.178162 77 C 0.085550 78 C -0.256865 79 C -0.203901 80 C -0.183437 81 H 0.200303 82 H 0.208132 83 H 0.214396 84 C 0.101858 85 C -0.265937 86 S 1.204494 87 C -0.192128 88 C -0.152244 89 C -0.184687 90 C -0.179407 91 H 0.199052 92 H 0.210339 93 H 0.186191 94 H 0.186181 95 O -0.497304 96 O -0.497762 97 C -0.186913 98 C -0.214403 99 C -0.184987 100 C -0.183277 101 H 0.184530 102 H 0.174326 103 H 0.172192 104 H 0.167624 105 C 0.063590 106 C 0.300236 107 C -0.069922 108 C 0.261490 109 N -0.740465 110 C 0.248127 111 C -0.225151 112 C 0.094716 113 C -0.259218 114 C -0.204312 115 C -0.147291 116 H 0.209721 117 H 0.200002 118 H 0.216042 119 C 0.103851 120 C -0.265491 121 S 1.205536 122 C -0.190547 123 C -0.151887 124 C -0.181005 125 C -0.174314 126 H 0.183025 127 H 0.212007 128 H 0.186830 129 O -0.495881 130 O -0.496818 131 C -0.188744 132 C -0.205765 133 C -0.183873 134 C -0.176841 135 H 0.181979 136 H 0.173834 137 H 0.172076 138 H 0.171762 139 H 0.188484 140 H 0.188484 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0000 Z 2.5442 Tot 2.5442 Quadrupole Moments (Debye-Ang) XX -474.9612 XY -33.2513 YY -643.5585 XZ 0.0000 YZ -0.0000 ZZ -624.4706 Octopole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY -0.0000 YYY -0.0000 XXZ -43.0602 XYZ -449.1011 YYZ -126.8474 XZZ 0.0000 YZZ 0.0000 ZZZ 41.5597 Hexadecapole Moments (Debye-Ang^3) XXXX -60692.3645 XXXY -968.0201 XXYY -21395.4645 XYYY 2794.2283 YYYY -39464.3947 XXXZ 0.0002 XXYZ 0.0000 XYYZ 0.0000 YYYZ -0.0002 XXZZ -17465.5929 XYZZ 1050.0101 YYZZ -13545.2249 XZZZ 0.0001 YZZZ -0.0001 ZZZZ -32789.3670 ----------------------------------------------------------------- Calculating analytic gradient of the CIS energy CIS relaxed dipole moment 1 1 0.0000001 2 -0.0000000 3 0.8955703 Magnitude: 0.896 au 2.276 Debye CIS 1 State Energy is -5483.5716205812 Gradient of the state energy (including CIS Excitation Energy) 1 2 3 4 5 6 1 0.0000018 -0.0000041 0.0000065 0.0000069 0.0000205 -0.0000203 2 0.0000036 0.0000153 -0.0000084 0.0000212 -0.0000274 -0.0000063 3 0.0000050 0.0000213 -0.0000129 0.0000285 -0.0000348 -0.0000174 7 8 9 10 11 12 1 0.0000037 -0.0000062 0.0000031 0.0000000 0.0000007 0.0000057 2 0.0000039 0.0000011 -0.0000035 -0.0000011 0.0000028 0.0000002 3 -0.0000017 0.0000050 -0.0000002 0.0000000 -0.0000093 0.0000029 13 14 15 16 17 18 1 0.0000010 0.0000015 0.0000006 -0.0000013 -0.0000002 -0.0000002 2 0.0000027 -0.0000007 0.0000003 -0.0000015 0.0000009 -0.0000016 3 -0.0000028 0.0000008 -0.0000010 0.0000019 0.0000039 0.0000011 19 20 21 22 23 24 1 0.0000000 0.0000042 -0.0000022 -0.0000043 -0.0000000 0.0000008 2 -0.0000012 -0.0000005 -0.0000003 -0.0000026 -0.0000014 -0.0000013 3 0.0000006 -0.0000001 0.0000010 -0.0000000 0.0000005 -0.0000026 25 26 27 28 29 30 1 -0.0000002 0.0000002 0.0000016 -0.0000060 0.0000024 -0.0000000 2 -0.0000013 -0.0000012 -0.0000015 0.0000004 0.0000034 -0.0000015 3 0.0000001 -0.0000003 -0.0000015 -0.0000046 -0.0000058 0.0000024 31 32 33 34 35 36 1 0.0000030 -0.0000054 0.0000008 -0.0000004 0.0000012 0.0000052 2 0.0000003 -0.0000033 -0.0000012 -0.0000009 0.0000007 -0.0000047 3 0.0000028 -0.0000023 -0.0000008 0.0000034 -0.0000021 0.0000112 37 38 39 40 41 42 1 -0.0000003 -0.0000079 -0.0000167 0.0000116 -0.0000003 -0.0000041 2 0.0000004 -0.0000043 -0.0000028 -0.0000032 -0.0000005 -0.0000010 3 0.0000021 0.0000029 -0.0000083 -0.0000059 0.0000044 0.0000003 43 44 45 46 47 48 1 -0.0000003 -0.0000007 -0.0000013 0.0000006 -0.0000007 0.0000002 2 -0.0000003 -0.0000004 0.0000010 -0.0000005 -0.0000007 -0.0000001 3 -0.0000014 -0.0000013 0.0000001 0.0000002 -0.0000006 -0.0000000 49 50 51 52 53 54 1 -0.0000009 -0.0000009 -0.0000011 0.0000001 -0.0000012 -0.0000008 2 -0.0000005 -0.0000009 -0.0000007 -0.0000015 -0.0000010 -0.0000015 3 -0.0000004 -0.0000007 -0.0000013 0.0000006 0.0000006 -0.0000003 55 56 57 58 59 60 1 0.0000002 -0.0000012 -0.0000002 -0.0000014 -0.0000005 -0.0000011 2 -0.0000018 -0.0000014 -0.0000011 -0.0000015 -0.0000017 -0.0000003 3 0.0000007 0.0000001 -0.0000003 -0.0000002 0.0000000 0.0000001 61 62 63 64 65 66 1 -0.0000019 -0.0000004 -0.0000007 0.0000001 0.0000009 0.0000009 2 -0.0000011 -0.0000004 -0.0000001 -0.0000019 -0.0000013 -0.0000013 3 -0.0000007 -0.0000023 0.0000119 -0.0000016 0.0000009 0.0000002 67 68 69 70 71 72 1 0.0000006 0.0000056 0.0000012 -0.0000018 0.0000041 -0.0000065 2 -0.0000015 -0.0000030 -0.0000012 -0.0000036 -0.0000153 0.0000083 3 -0.0000002 0.0000092 -0.0000006 0.0000050 0.0000213 -0.0000129 73 74 75 76 77 78 1 -0.0000069 -0.0000205 0.0000203 -0.0000037 0.0000062 -0.0000031 2 -0.0000212 0.0000274 0.0000063 -0.0000039 -0.0000011 0.0000035 3 0.0000285 -0.0000348 -0.0000174 -0.0000017 0.0000050 -0.0000002 79 80 81 82 83 84 1 -0.0000000 -0.0000007 -0.0000057 -0.0000010 -0.0000015 -0.0000006 2 0.0000011 -0.0000028 -0.0000002 -0.0000028 0.0000007 -0.0000003 3 0.0000000 -0.0000093 0.0000029 -0.0000028 0.0000008 -0.0000010 85 86 87 88 89 90 1 0.0000013 0.0000002 0.0000002 -0.0000001 -0.0000042 0.0000022 2 0.0000015 -0.0000009 0.0000016 0.0000012 0.0000005 0.0000003 3 0.0000019 0.0000039 0.0000011 0.0000006 -0.0000001 0.0000010 91 92 93 94 95 96 1 0.0000043 0.0000000 -0.0000008 0.0000002 -0.0000002 -0.0000016 2 0.0000026 0.0000014 0.0000013 0.0000013 0.0000012 0.0000015 3 -0.0000000 0.0000005 -0.0000026 0.0000001 -0.0000003 -0.0000015 97 98 99 100 101 102 1 0.0000060 -0.0000023 0.0000000 -0.0000030 0.0000054 -0.0000008 2 -0.0000004 -0.0000034 0.0000015 -0.0000003 0.0000033 0.0000012 3 -0.0000046 -0.0000058 0.0000024 0.0000028 -0.0000023 -0.0000008 103 104 105 106 107 108 1 0.0000003 -0.0000012 -0.0000052 0.0000003 0.0000079 0.0000167 2 0.0000009 -0.0000007 0.0000047 -0.0000004 0.0000043 0.0000028 3 0.0000034 -0.0000021 0.0000112 0.0000021 0.0000030 -0.0000083 109 110 111 112 113 114 1 -0.0000116 0.0000003 0.0000041 0.0000003 0.0000007 0.0000013 2 0.0000032 0.0000005 0.0000010 0.0000003 0.0000004 -0.0000010 3 -0.0000059 0.0000044 0.0000003 -0.0000014 -0.0000013 0.0000001 115 116 117 118 119 120 1 -0.0000006 0.0000007 -0.0000002 0.0000009 0.0000009 0.0000011 2 0.0000005 0.0000007 0.0000001 0.0000005 0.0000009 0.0000007 3 0.0000002 -0.0000006 -0.0000000 -0.0000004 -0.0000007 -0.0000013 121 122 123 124 125 126 1 -0.0000001 0.0000012 0.0000007 -0.0000002 0.0000012 0.0000002 2 0.0000015 0.0000010 0.0000015 0.0000018 0.0000014 0.0000011 3 0.0000006 0.0000006 -0.0000003 0.0000007 0.0000001 -0.0000003 127 128 129 130 131 132 1 0.0000014 0.0000005 0.0000011 0.0000019 0.0000004 0.0000007 2 0.0000015 0.0000017 0.0000003 0.0000011 0.0000004 0.0000001 3 -0.0000002 0.0000000 0.0000001 -0.0000007 -0.0000023 0.0000119 133 134 135 136 137 138 1 -0.0000001 -0.0000009 -0.0000009 -0.0000006 -0.0000056 -0.0000012 2 0.0000019 0.0000013 0.0000013 0.0000015 0.0000030 0.0000012 3 -0.0000016 0.0000009 0.0000002 -0.0000002 0.0000092 -0.0000006 139 140 1 -0.0000008 0.0000008 2 -0.0000017 0.0000017 3 -0.0000000 -0.0000000 Gradient time: CPU 8304.26 s wall 763.27 s Geometry Optimization Parameters NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis 140 1164 0 0 0 0 0 0 Cartesian Hessian Update Hessian updated using BFGS update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 7 Coordinates (Angstroms) ATOM X Y Z 1 C 2.2036279828 -2.0945744580 0.7380357104 2 C 1.3931872255 -3.1132504615 1.2825854345 3 C 1.3352302961 -1.1688736106 0.0424473592 4 C 0.0099846868 -1.6891524812 0.1609187553 5 N 0.0665357451 -2.8687001610 0.9110456023 6 C -1.0455471412 -3.3877572664 1.6179097190 7 C -1.9387417520 -2.5016288248 2.2325421088 8 C -3.0307173640 -3.0083634115 2.9215464107 9 C -3.2008156145 -4.3949933907 3.0067054322 10 C -2.3225126892 -5.2855434852 2.4169517011 11 C -1.2407811590 -4.7711944177 1.7026276654 12 H -0.5540871412 -5.4415242372 1.1918752296 13 H -1.7639847994 -1.4314250766 2.1630099868 14 H -2.4790179690 -6.3589068296 2.4899897270 15 C -4.0848926811 -2.2517016263 3.6250169971 16 C -5.0310618411 -3.0797620012 4.2352385271 17 S -4.6550930498 -4.8060606859 3.9579425496 18 C -6.1122724586 -2.5862144137 4.9452261165 19 C -6.2465687021 -1.2010043382 5.0463228923 20 C -4.2326555752 -0.8699832895 3.7286750989 21 C -5.3149272151 -0.3555329905 4.4416420135 22 H -3.5217420125 -0.1936825914 3.2584273083 23 H -6.8308005677 -3.2582212053 5.4082687814 24 H -5.4306104590 0.7229122100 4.5249682421 25 H -7.0829048502 -0.7799240398 5.5993146696 26 O -4.2782931994 -5.4616958702 5.2103922344 27 O -5.6744646134 -5.4207480052 3.1070950579 28 C 1.9075963234 -4.0979515785 2.1213291775 29 C 3.5695266851 -2.0714149960 1.0531258090 30 C 3.2714428423 -4.0674238681 2.3975323870 31 C 4.0940212260 -3.0640032142 1.8721276430 32 H 1.2704711216 -4.8579542187 2.5637589654 33 H 3.6985824114 -4.8333282499 3.0407945223 34 H 4.2079521499 -1.2776455126 0.6767660309 35 H 5.1560452224 -3.0605187370 2.1074409379 36 C -2.1139711889 -2.2186260485 -1.1504738241 37 C -3.1726361430 -1.4402864070 -1.6609094694 38 C -1.1689134221 -1.3189935771 -0.5276865272 39 C -1.7206389042 -0.0053602924 -0.6437792719 40 N -2.9338368745 -0.1009591315 -1.3294953361 41 C -3.5822179924 0.9838349264 -1.9639981896 42 C -4.9781758956 1.0732355441 -1.9131842554 43 C -5.6180321347 2.1256171722 -2.5601043938 44 C -4.8475431143 3.0782961681 -3.2292551665 45 C -3.4641648011 3.0116882900 -3.2802624991 46 C -2.8295910798 1.9495876230 -2.6454741973 47 H -1.7476626810 1.8572301841 -2.6780860796 48 H -5.5433038256 0.3307799542 -1.3547668778 49 H -2.8874164991 3.7617229373 -3.8157061090 50 C -7.0672742356 2.4025871683 -2.6277080084 51 C -7.3642906878 3.5614335434 -3.3503040063 52 S -5.8759788728 4.3380255624 -3.9661975740 53 C -8.6575644532 4.0147823217 -3.5433829520 54 C -9.6977296864 3.2714825860 -2.9841348687 55 C -8.1149660722 1.6689188375 -2.0759857004 56 C -9.4249735763 2.1108582528 -2.2589449638 57 H -7.9199556578 0.7611007132 -1.5090547673 58 H -8.8530885146 4.9202662599 -4.1125381750 59 H -10.2457248991 1.5404852099 -1.8299170419 60 O -5.8218591544 4.2587515579 -5.4257684789 61 O -5.6594163574 5.6272967581 -3.3099150361 62 C -4.1877102975 -1.9943521141 -2.4361173024 63 C -2.0850973060 -3.5937628972 -1.4185016801 64 C -4.1478215795 -3.3658962745 -2.6698619146 65 C -3.1090649820 -4.1583700974 -2.1669792022 66 H -4.9769345936 -1.3835996514 -2.8644717372 67 H -4.9344249040 -3.8242175157 -3.2648796927 68 H -1.2601088144 -4.2053138102 -1.0643403567 69 H -3.0988525771 -5.2257813998 -2.3742411835 70 C -2.2036279953 2.0945743662 0.7380357566 71 C -1.3931872437 3.1132503701 1.2825854808 72 C -1.3352303074 1.1688735351 0.0424473815 73 C -0.0099846985 1.6891524219 0.1609187752 74 N -0.0665357658 2.8687000746 0.9110456569 75 C 1.0455471159 3.3877572339 1.6179097348 76 C 1.9387417654 2.5016288220 2.2325421214 77 C 3.0307173696 3.0083634462 2.9215464034 78 C 3.2008155819 4.3949934348 3.0067054039 79 C 2.3225126471 5.2855434944 2.4169516277 80 C 1.2407811276 4.7711943876 1.7026276161 81 H 0.5540871105 5.4415241798 1.1918751464 82 H 1.7639848284 1.4314250676 2.1630100357 83 H 2.4790179229 6.3589068441 2.4899895874 84 C 4.0848927093 2.2517017033 3.6250169977 85 C 5.0310618355 3.0797621171 4.2352385311 86 S 4.6550930151 4.8060607837 3.9579424971 87 C 6.1122724830 2.5862145705 4.9452261080 88 C 6.2465687654 1.2010045001 5.0463229081 89 C 4.2326556535 0.8699833744 3.7286751083 90 C 5.3149273082 0.3555331176 4.4416420352 91 H 3.5217421161 0.1936826410 3.2584273257 92 H 6.8308005766 3.2582213899 5.4082687556 93 H 5.4306105694 -0.7229120774 4.5249683036 94 H 7.0829049513 0.7799242321 5.5993146557 95 O 4.2782931539 5.4616959888 5.2103921682 96 O 5.6744645659 5.4207481019 3.1070949890 97 C -1.9075963428 4.0979514885 2.1213292221 98 C -3.5695266987 2.0714149174 1.0531258407 99 C -3.2714428713 4.0674238078 2.3975323950 100 C -4.0940212514 3.0640031601 1.8721276389 101 H -1.2704711538 4.8579541401 2.5637590074 102 H -3.6985824601 4.8333282339 3.0407944659 103 H -4.2079521765 1.2776454381 0.6767660652 104 H -5.1560452562 3.0605186979 2.1074409017 105 C 2.1139711745 2.2186259950 -1.1504737849 106 C 3.1726361263 1.4402863617 -1.6609094563 107 C 1.1689134223 1.3189935165 -0.5276864844 108 C 1.7206388885 0.0053602292 -0.6437792824 109 N 2.9338368558 0.1009590797 -1.3294953508 110 C 3.5822179837 -0.9838349613 -1.9639982136 111 C 4.9781758855 -1.0732355907 -1.9131842329 112 C 5.6180321405 -2.1256171941 -2.5601043972 113 C 4.8475431314 -3.0782961522 -3.2292552408 114 C 3.4641648257 -3.0116882677 -3.2802626122 115 C 2.8295910872 -1.9495876263 -2.6454742826 116 H 1.7476626888 -1.8572301795 -2.6780861868 117 H 5.5433037985 -0.3307800292 -1.3547668015 118 H 2.8874165347 -3.7617229103 -3.8157062412 119 C 7.0672742412 -2.4025871963 -2.6277079825 120 C 7.3642907115 -3.5614335220 -3.3503040420 121 S 5.8759789073 -4.3380255176 -3.9661976749 122 C 8.6575644802 -4.0147822913 -3.5433829851 123 C 9.6977297043 -3.2714825901 -2.9841348452 124 C 8.1149660658 -1.6689189039 -2.0759855968 125 C 9.4249735758 -2.1108583059 -2.2589448707 126 H 7.9199556485 -0.7611007891 -1.5090546452 127 H 8.8530885511 -4.9202662063 -4.1125382445 128 H 10.2457248854 -1.5404852900 -1.8299168896 129 O 5.8218592025 -4.2587514650 -5.4257685753 130 O 5.6594163888 -5.6272967388 -3.3099151872 131 C 4.1877102622 1.9943520793 -2.4361173088 132 C 2.0850973111 3.5937628550 -1.4185015828 133 C 4.1478215554 3.3658962501 -2.6698618718 134 C 3.1090649801 4.1583700676 -2.1669791016 135 H 4.9769344965 1.3835996087 -2.8644718400 136 H 4.9344248470 3.8242174980 -3.2648796898 137 H 1.2601087948 4.2053137519 -1.0643402877 138 H 3.0988525855 5.2257813793 -2.3742410434 139 H -10.7261273334 3.5992214824 -3.1159764775 140 H 10.7261273581 -3.5992214511 -3.1159765016 Point Group: c1 Number of degrees of freedom: 414 Energy is -5483.571620581 Hessian updated using BFGS update 310 Hessian modes will be used to form the next step Hessian Eigenvalues: 0.007448 0.007468 0.007501 0.013012 0.013127 0.013292 0.013508 0.013810 0.014372 0.015535 0.015576 0.015605 0.016228 0.016726 0.017489 0.017787 0.017935 0.018178 0.018706 0.018740 0.018774 0.018854 0.018923 0.019068 0.019296 0.019359 0.019505 0.019625 0.019871 0.019904 0.019910 0.019945 0.019969 0.020267 0.020394 0.020537 0.020542 0.020575 0.020601 0.020923 0.020968 0.022207 0.022443 0.022541 0.022600 0.022622 0.022682 0.022719 0.022767 0.022772 0.022804 0.022861 0.022914 0.022922 0.022985 0.022985 0.023009 0.023009 0.023012 0.023025 0.023026 0.023053 0.023069 0.023071 0.023085 0.023098 0.023173 0.023186 0.023199 0.023236 0.023238 0.023240 0.023260 0.023264 0.023334 0.023360 0.023436 0.023452 0.023462 0.023468 0.023495 0.023565 0.023577 0.023632 0.023722 0.023810 0.023848 0.023923 0.023952 0.023974 0.023975 0.028511 0.035396 0.042779 0.081006 0.096466 0.096586 0.096685 0.097471 0.097642 0.109762 0.109925 0.121582 0.121688 0.121692 0.159470 0.159875 0.159951 0.159952 0.159954 0.159956 0.159965 0.159970 0.159973 0.159976 0.159987 0.159988 0.159993 0.159994 0.159995 0.159997 0.159998 0.160000 0.160000 0.160000 0.160000 0.160000 0.160026 0.160205 0.160572 0.187320 0.219265 0.219903 0.219976 0.219976 0.219986 0.219989 0.220000 0.220002 0.224470 0.224530 0.224537 0.224561 0.224988 0.225310 0.225414 0.225945 0.226033 0.226076 0.227168 0.228968 0.230150 0.233388 0.234520 0.235120 0.235195 0.236239 0.241301 0.241861 0.243286 0.243727 0.243905 0.244683 0.245167 0.245172 0.245202 0.245939 0.246218 0.246278 0.246340 0.246636 0.247548 0.247994 0.248072 0.249263 0.249694 0.249955 0.249963 0.249967 0.249990 0.249991 0.249996 0.249999 0.259318 0.268185 0.268552 0.268553 0.270373 0.270659 0.281296 0.314860 0.340461 0.340995 0.341557 0.342147 0.344590 0.350358 0.350542 0.350542 0.350664 0.350721 0.350846 0.350939 0.350954 0.351093 0.351097 0.351166 0.351182 0.351198 0.351248 0.351355 0.351356 0.351434 0.351457 0.351530 0.351551 0.352157 0.352386 0.352618 0.352803 0.352889 0.352907 0.353270 0.353621 0.365011 0.366962 0.367727 0.372547 0.386068 0.389924 0.392953 0.394139 0.394150 0.394862 0.406274 0.410146 0.414038 0.414218 0.414880 0.414917 0.421581 0.423374 0.423631 0.424452 0.425190 0.425312 0.426254 0.426405 0.426818 0.426847 0.427096 0.430231 0.430438 0.431096 0.433961 0.434877 0.435763 0.437103 0.438012 0.438361 0.442435 0.442759 0.442768 0.445098 0.446798 0.449044 0.449346 0.452782 0.454807 0.457159 0.457743 0.457806 0.458224 0.458813 0.459131 0.459468 0.459500 0.460973 0.461035 0.464271 0.464283 0.464310 0.466135 0.466155 0.466637 0.466645 0.466737 0.466867 0.466963 0.471216 0.472055 0.472092 0.472453 0.473043 0.473123 0.474936 0.475334 0.476438 0.477992 0.478023 0.478694 0.479943 0.480077 0.508571 0.902873 0.903503 0.904402 0.904403 0.904782 0.904786 Minimum search - taking simple RFO step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -0.00000053 Step Taken. Stepsize is 0.005092 Maximum Tolerance Cnvgd? Gradient 0.000089 0.000300 YES Displacement 0.001622 0.001200 NO Energy change 0.000000 0.000001 YES Final energy is -5483.57162058118 ****************************** ** OPTIMIZATION CONVERGED ** ****************************** Coordinates (Angstroms) ATOM X Y Z 1 C 2.2036279828 -2.0945744580 0.7380357104 2 C 1.3931872255 -3.1132504615 1.2825854345 3 C 1.3352302961 -1.1688736106 0.0424473592 4 C 0.0099846868 -1.6891524812 0.1609187553 5 N 0.0665357451 -2.8687001610 0.9110456023 6 C -1.0455471412 -3.3877572664 1.6179097190 7 C -1.9387417520 -2.5016288248 2.2325421088 8 C -3.0307173640 -3.0083634115 2.9215464107 9 C -3.2008156145 -4.3949933907 3.0067054322 10 C -2.3225126892 -5.2855434852 2.4169517011 11 C -1.2407811590 -4.7711944177 1.7026276654 12 H -0.5540871412 -5.4415242372 1.1918752296 13 H -1.7639847994 -1.4314250766 2.1630099868 14 H -2.4790179690 -6.3589068296 2.4899897270 15 C -4.0848926811 -2.2517016263 3.6250169971 16 C -5.0310618411 -3.0797620012 4.2352385271 17 S -4.6550930498 -4.8060606859 3.9579425496 18 C -6.1122724586 -2.5862144137 4.9452261165 19 C -6.2465687021 -1.2010043382 5.0463228923 20 C -4.2326555752 -0.8699832895 3.7286750989 21 C -5.3149272151 -0.3555329905 4.4416420135 22 H -3.5217420125 -0.1936825914 3.2584273083 23 H -6.8308005677 -3.2582212053 5.4082687814 24 H -5.4306104590 0.7229122100 4.5249682421 25 H -7.0829048502 -0.7799240398 5.5993146696 26 O -4.2782931994 -5.4616958702 5.2103922344 27 O -5.6744646134 -5.4207480052 3.1070950579 28 C 1.9075963234 -4.0979515785 2.1213291775 29 C 3.5695266851 -2.0714149960 1.0531258090 30 C 3.2714428423 -4.0674238681 2.3975323870 31 C 4.0940212260 -3.0640032142 1.8721276430 32 H 1.2704711216 -4.8579542187 2.5637589654 33 H 3.6985824114 -4.8333282499 3.0407945223 34 H 4.2079521499 -1.2776455126 0.6767660309 35 H 5.1560452224 -3.0605187370 2.1074409379 36 C -2.1139711889 -2.2186260485 -1.1504738241 37 C -3.1726361430 -1.4402864070 -1.6609094694 38 C -1.1689134221 -1.3189935771 -0.5276865272 39 C -1.7206389042 -0.0053602924 -0.6437792719 40 N -2.9338368745 -0.1009591315 -1.3294953361 41 C -3.5822179924 0.9838349264 -1.9639981896 42 C -4.9781758956 1.0732355441 -1.9131842554 43 C -5.6180321347 2.1256171722 -2.5601043938 44 C -4.8475431143 3.0782961681 -3.2292551665 45 C -3.4641648011 3.0116882900 -3.2802624991 46 C -2.8295910798 1.9495876230 -2.6454741973 47 H -1.7476626810 1.8572301841 -2.6780860796 48 H -5.5433038256 0.3307799542 -1.3547668778 49 H -2.8874164991 3.7617229373 -3.8157061090 50 C -7.0672742356 2.4025871683 -2.6277080084 51 C -7.3642906878 3.5614335434 -3.3503040063 52 S -5.8759788728 4.3380255624 -3.9661975740 53 C -8.6575644532 4.0147823217 -3.5433829520 54 C -9.6977296864 3.2714825860 -2.9841348687 55 C -8.1149660722 1.6689188375 -2.0759857004 56 C -9.4249735763 2.1108582528 -2.2589449638 57 H -7.9199556578 0.7611007132 -1.5090547673 58 H -8.8530885146 4.9202662599 -4.1125381750 59 H -10.2457248991 1.5404852099 -1.8299170419 60 O -5.8218591544 4.2587515579 -5.4257684789 61 O -5.6594163574 5.6272967581 -3.3099150361 62 C -4.1877102975 -1.9943521141 -2.4361173024 63 C -2.0850973060 -3.5937628972 -1.4185016801 64 C -4.1478215795 -3.3658962745 -2.6698619146 65 C -3.1090649820 -4.1583700974 -2.1669792022 66 H -4.9769345936 -1.3835996514 -2.8644717372 67 H -4.9344249040 -3.8242175157 -3.2648796927 68 H -1.2601088144 -4.2053138102 -1.0643403567 69 H -3.0988525771 -5.2257813998 -2.3742411835 70 C -2.2036279953 2.0945743662 0.7380357566 71 C -1.3931872437 3.1132503701 1.2825854808 72 C -1.3352303074 1.1688735351 0.0424473815 73 C -0.0099846985 1.6891524219 0.1609187752 74 N -0.0665357658 2.8687000746 0.9110456569 75 C 1.0455471159 3.3877572339 1.6179097348 76 C 1.9387417654 2.5016288220 2.2325421214 77 C 3.0307173696 3.0083634462 2.9215464034 78 C 3.2008155819 4.3949934348 3.0067054039 79 C 2.3225126471 5.2855434944 2.4169516277 80 C 1.2407811276 4.7711943876 1.7026276161 81 H 0.5540871105 5.4415241798 1.1918751464 82 H 1.7639848284 1.4314250676 2.1630100357 83 H 2.4790179229 6.3589068441 2.4899895874 84 C 4.0848927093 2.2517017033 3.6250169977 85 C 5.0310618355 3.0797621171 4.2352385311 86 S 4.6550930151 4.8060607837 3.9579424971 87 C 6.1122724830 2.5862145705 4.9452261080 88 C 6.2465687654 1.2010045001 5.0463229081 89 C 4.2326556535 0.8699833744 3.7286751083 90 C 5.3149273082 0.3555331176 4.4416420352 91 H 3.5217421161 0.1936826410 3.2584273257 92 H 6.8308005766 3.2582213899 5.4082687556 93 H 5.4306105694 -0.7229120774 4.5249683036 94 H 7.0829049513 0.7799242321 5.5993146557 95 O 4.2782931539 5.4616959888 5.2103921682 96 O 5.6744645659 5.4207481019 3.1070949890 97 C -1.9075963428 4.0979514885 2.1213292221 98 C -3.5695266987 2.0714149174 1.0531258407 99 C -3.2714428713 4.0674238078 2.3975323950 100 C -4.0940212514 3.0640031601 1.8721276389 101 H -1.2704711538 4.8579541401 2.5637590074 102 H -3.6985824601 4.8333282339 3.0407944659 103 H -4.2079521765 1.2776454381 0.6767660652 104 H -5.1560452562 3.0605186979 2.1074409017 105 C 2.1139711745 2.2186259950 -1.1504737849 106 C 3.1726361263 1.4402863617 -1.6609094563 107 C 1.1689134223 1.3189935165 -0.5276864844 108 C 1.7206388885 0.0053602292 -0.6437792824 109 N 2.9338368558 0.1009590797 -1.3294953508 110 C 3.5822179837 -0.9838349613 -1.9639982136 111 C 4.9781758855 -1.0732355907 -1.9131842329 112 C 5.6180321405 -2.1256171941 -2.5601043972 113 C 4.8475431314 -3.0782961522 -3.2292552408 114 C 3.4641648257 -3.0116882677 -3.2802626122 115 C 2.8295910872 -1.9495876263 -2.6454742826 116 H 1.7476626888 -1.8572301795 -2.6780861868 117 H 5.5433037985 -0.3307800292 -1.3547668015 118 H 2.8874165347 -3.7617229103 -3.8157062412 119 C 7.0672742412 -2.4025871963 -2.6277079825 120 C 7.3642907115 -3.5614335220 -3.3503040420 121 S 5.8759789073 -4.3380255176 -3.9661976749 122 C 8.6575644802 -4.0147822913 -3.5433829851 123 C 9.6977297043 -3.2714825901 -2.9841348452 124 C 8.1149660658 -1.6689189039 -2.0759855968 125 C 9.4249735758 -2.1108583059 -2.2589448707 126 H 7.9199556485 -0.7611007891 -1.5090546452 127 H 8.8530885511 -4.9202662063 -4.1125382445 128 H 10.2457248854 -1.5404852900 -1.8299168896 129 O 5.8218592025 -4.2587514650 -5.4257685753 130 O 5.6594163888 -5.6272967388 -3.3099151872 131 C 4.1877102622 1.9943520793 -2.4361173088 132 C 2.0850973111 3.5937628550 -1.4185015828 133 C 4.1478215554 3.3658962501 -2.6698618718 134 C 3.1090649801 4.1583700676 -2.1669791016 135 H 4.9769344965 1.3835996087 -2.8644718400 136 H 4.9344248470 3.8242174980 -3.2648796898 137 H 1.2601087948 4.2053137519 -1.0643402877 138 H 3.0988525855 5.2257813793 -2.3742410434 139 H -10.7261273334 3.5992214824 -3.1159764775 140 H 10.7261273581 -3.5992214511 -3.1159765016 Z-matrix Print: $molecule 0 1 S O 1 1.463033 O 1 1.463182 2 119.272975 C 1 1.785707 2 110.452742 3 -129.983983 0 C 4 1.382861 1 126.597303 2 66.876674 0 H 5 1.087169 4 121.046245 1 0.798671 0 C 5 1.394617 4 118.266304 1 179.627376 0 H 7 1.087087 5 120.211548 4 -177.466182 0 C 4 1.399617 1 111.066395 2 -112.824070 0 C 9 1.387054 4 119.198919 1 179.155143 0 H 10 1.086605 9 121.212791 4 -178.754784 0 C 7 1.399711 5 120.245880 4 1.364889 0 N 12 1.416265 7 120.130330 5 178.922008 0 C 13 1.399007 12 123.016294 7 143.988802 0 C 13 1.399232 12 123.223702 7 -62.721085 0 C 15 1.392029 13 129.345480 12 17.441221 0 H 16 1.085945 15 121.583340 13 3.113783 0 C 16 1.391868 15 117.784767 13 -175.826702 0 H 18 1.087586 16 119.127697 15 -179.281210 0 C 18 1.399835 16 121.133591 15 1.300599 0 H 20 1.087786 18 119.657297 16 179.707925 0 C 20 1.389637 18 120.758706 16 -0.278977 0 H 22 1.085958 20 120.295566 18 177.937198 0 C 22 1.401962 20 119.234409 18 -0.978075 0 C 14 1.414566 13 121.019441 12 -33.917022 0 C 14 1.428636 13 108.301517 12 156.878567 0 C 26 1.413602 14 126.561068 13 179.620386 0 N 27 1.396852 26 122.137445 14 -144.602889 0 C 28 1.400235 27 109.254845 26 -167.516528 0 C 29 1.392233 28 129.552762 27 -173.924613 0 H 30 1.085993 29 121.713292 28 -2.328387 0 C 30 1.391891 29 117.694940 28 176.489141 0 H 32 1.087589 30 119.104176 29 179.443357 0 C 32 1.399972 30 121.247092 29 -1.287361 0 H 34 1.087395 32 119.614556 30 -179.378351 0 C 34 1.388348 32 120.710201 30 -0.047575 0 H 36 1.086292 34 120.460880 32 -177.512327 0 C 36 1.401312 34 119.143481 32 1.091877 0 C 28 1.414132 27 124.470348 26 31.462081 0 C 39 1.399740 28 119.338510 27 -142.044671 0 H 40 1.087400 39 119.560004 28 2.386625 0 C 40 1.391197 39 119.348660 28 -178.715471 0 C 42 1.396071 40 119.029182 39 -0.893750 0 C 43 1.385920 42 122.393450 40 0.362677 0 H 44 1.087148 43 120.964811 42 179.450944 0 C 44 1.390575 43 118.386011 42 0.376642 0 H 46 1.086353 44 120.378557 43 179.052673 0 C 25 1.429514 14 126.988226 13 139.935130 0 N 48 1.396852 25 108.190957 14 -176.077028 0 C 49 1.400235 48 109.254845 25 -0.224599 0 C 50 1.392233 49 129.552762 48 -173.924615 0 H 51 1.085993 50 121.713292 49 -2.328391 0 C 51 1.391891 50 117.694940 49 176.489141 0 H 53 1.087589 51 119.104176 50 179.443355 0 C 53 1.399972 51 121.247092 50 -1.287360 0 H 55 1.087395 53 119.614556 51 -179.378351 0 C 55 1.388348 53 120.710201 51 -0.047575 0 H 57 1.086292 55 120.460880 53 -177.512332 0 C 57 1.401312 55 119.143481 53 1.091877 0 C 48 1.413602 25 128.219812 14 -9.792511 0 C 49 1.414132 48 124.470347 25 -161.245988 0 C 61 1.399740 49 119.338510 48 -142.044674 0 H 62 1.087401 61 119.560004 49 2.386624 0 C 62 1.391197 61 119.348660 49 -178.715472 0 C 64 1.396071 62 119.029183 61 -0.893750 0 C 65 1.385920 64 122.393449 62 0.362678 0 H 66 1.087148 65 120.964811 64 179.450942 0 C 66 1.390575 65 118.386011 64 0.376642 0 H 68 1.086353 66 120.378556 65 179.052673 0 C 60 1.428636 48 126.561069 25 50.824104 0 N 70 1.399007 60 108.301517 48 179.620387 0 C 71 1.399232 70 109.150915 60 0.333589 0 C 72 1.392029 71 129.345479 70 173.927408 0 H 73 1.085945 72 121.583341 71 3.113784 0 C 73 1.391868 72 117.784767 71 -175.826704 0 H 75 1.087586 73 119.127697 72 -179.281205 0 C 75 1.399835 73 121.133590 72 1.300600 0 H 77 1.087786 75 119.657297 73 179.707925 0 C 77 1.389637 75 120.758707 73 -0.278976 0 H 79 1.085958 77 120.295566 75 177.937198 0 C 79 1.401962 77 119.234409 75 -0.978077 0 C 70 1.414566 60 129.599772 48 11.644737 0 C 71 1.416265 70 123.016295 60 156.878570 0 C 83 1.399711 71 120.130330 70 143.988797 0 H 84 1.087087 83 119.532341 71 -2.238988 0 C 84 1.394617 83 120.245880 71 178.922007 0 H 86 1.087169 84 120.676947 83 -179.801902 0 C 86 1.382861 84 118.266304 83 1.364889 0 C 88 1.399617 86 122.335609 84 -0.703129 0 C 89 1.387054 88 119.198919 86 -0.560509 0 H 90 1.086605 89 121.212791 88 -178.754782 0 C 89 1.476040 88 113.083842 86 -179.949032 0 C 92 1.393458 89 128.279449 88 -179.170708 0 H 93 1.088078 92 120.989839 89 0.027750 0 C 93 1.394379 92 119.089747 89 179.678325 0 H 95 1.087828 93 119.174416 92 179.889643 0 C 95 1.395857 93 121.068965 92 -0.114197 0 H 97 1.087459 95 119.937658 93 179.904704 0 C 97 1.395372 95 120.375656 93 -0.132899 0 H 99 1.087329 97 121.270556 95 -179.838614 0 C 99 1.384445 97 117.789070 95 0.211237 0 C 9 1.476040 4 113.083843 1 -0.233381 0 C 102 1.393458 9 128.279448 4 -179.170708 0 H 103 1.088078 102 120.989839 9 0.027751 0 C 103 1.394379 102 119.089747 9 179.678324 0 H 105 1.087828 103 119.174416 102 179.889645 0 C 105 1.395857 103 121.068965 102 -0.114196 0 H 107 1.087459 105 119.937658 103 179.904701 0 C 107 1.395372 105 120.375657 103 -0.132899 0 H 109 1.087329 107 121.270557 105 -179.838615 0 C 109 1.384445 107 117.789070 105 0.211235 0 C 42 1.477019 40 127.909567 39 -179.931486 0 C 112 1.392955 42 128.396220 40 -0.829070 0 H 113 1.087922 112 120.736275 42 -0.103950 0 C 113 1.394598 112 119.185874 42 179.946478 0 H 115 1.087669 113 119.399687 112 179.980892 0 C 115 1.395473 113 121.020277 112 0.037526 0 H 117 1.087381 115 119.903623 113 179.971605 0 C 117 1.395420 115 120.371232 113 0.038566 0 H 119 1.087230 117 121.290425 115 179.894626 0 C 119 1.383966 117 117.785685 115 -0.095593 0 C 64 1.477019 62 127.909567 61 -179.931485 0 C 122 1.392955 64 128.396220 62 -0.829071 0 H 123 1.087922 122 120.736275 64 -0.103948 0 C 123 1.394598 122 119.185874 64 179.946477 0 H 125 1.087669 123 119.399687 122 179.980892 0 C 125 1.395473 123 121.020277 122 0.037526 0 H 127 1.087381 125 119.903623 123 179.971608 0 C 127 1.395420 125 120.371232 123 0.038566 0 H 129 1.087230 127 121.290425 125 179.894624 0 C 129 1.383966 127 117.785685 125 -0.095594 0 S 65 1.785408 64 111.187065 62 -179.389844 0 O 132 1.462724 65 110.629115 64 -112.531534 0 O 132 1.462815 65 110.573227 64 113.001545 0 S 43 1.785408 42 111.187065 40 -179.389844 0 O 135 1.462724 43 110.629115 42 -112.531535 0 O 135 1.462815 43 110.573227 42 113.001543 0 S 88 1.785707 86 126.597303 84 179.627376 0 O 138 1.463033 88 110.452742 86 66.876676 0 O 138 1.463182 88 110.751701 86 -67.500881 0 $end -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -89.1234 -89.1234 -89.1225 -89.1225 -19.1940 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0.4299 0.4304 0.4337 0.4456 0.4457 0.4532 0.4603 0.4604 0.4610 0.4613 0.4632 0.4634 0.4679 0.4708 0.4754 0.4767 0.4784 0.4788 0.4831 0.4887 0.4904 0.4918 0.5010 0.5029 0.5065 0.5101 0.5105 0.5138 0.5209 0.5264 0.5435 0.5437 0.5456 0.5488 0.5512 0.5532 0.5551 0.5557 0.5617 0.5632 0.5640 0.5650 0.5654 0.5663 0.5684 0.5699 0.5703 0.5720 0.5744 0.5755 0.5783 0.5800 0.5804 0.5811 0.5822 0.5830 0.5835 0.5896 0.5899 0.5912 0.5915 0.5925 0.5936 0.5947 0.5950 0.5958 0.5979 0.5985 0.5993 0.5995 0.6004 0.6014 0.6027 0.6039 0.6044 0.6069 0.6087 0.6090 0.6099 0.6112 0.6161 0.6163 0.6185 0.6212 0.6214 0.6225 0.6234 0.6270 0.6277 0.6279 0.6285 0.6299 0.6315 0.6350 0.6361 0.6362 0.6393 0.6405 0.6409 0.6413 0.6417 0.6422 0.6448 0.6453 0.6461 0.6468 0.6474 0.6482 0.6487 0.6492 0.6505 0.6511 0.6512 0.6548 0.6588 0.6615 0.6620 0.6634 0.6639 0.6647 0.6656 0.6679 0.6682 0.6688 0.6700 0.6701 0.6710 0.6713 0.6749 0.6766 0.6785 0.6788 0.6795 0.6805 0.6817 0.6838 0.6870 0.6892 0.6913 0.6923 0.6939 0.6940 0.6983 0.6993 0.7015 0.7049 0.7057 0.7074 0.7120 0.7201 0.7227 0.7269 0.7278 0.7306 0.7404 0.7424 0.7438 0.7444 0.7475 0.7490 0.7513 0.7516 0.7673 0.7674 0.7745 0.7759 0.7761 0.7795 0.7823 0.7838 0.7919 0.7994 0.8027 0.8030 0.8075 0.8098 0.8133 0.8145 0.8184 0.8211 0.8215 0.8238 0.8257 0.8266 0.8275 0.8276 0.8322 0.8389 0.8437 0.8463 0.8517 0.8520 0.8523 0.8537 0.8566 0.8571 0.8584 0.8584 0.8599 0.8604 0.8615 0.8619 0.8638 0.8646 0.8656 0.8718 0.8733 0.8754 0.8776 0.8776 0.8802 0.8830 0.8860 0.8867 0.8869 0.8882 0.8907 0.8914 0.8940 0.8952 0.8967 0.8987 0.8994 0.9031 0.9037 0.9059 0.9086 0.9107 0.9119 0.9141 0.9155 0.9163 0.9173 0.9182 0.9190 0.9203 0.9233 0.9250 0.9260 0.9267 0.9281 0.9311 0.9312 0.9333 0.9353 0.9370 0.9388 0.9397 0.9411 0.9418 0.9435 0.9437 0.9449 0.9453 0.9472 0.9481 0.9525 0.9536 0.9547 0.9549 0.9580 0.9600 0.9656 0.9672 0.9711 0.9714 0.9755 0.9780 0.9799 0.9817 0.9830 0.9864 0.9890 0.9909 0.9921 0.9922 0.9945 0.9962 1.0007 1.0050 1.0103 1.0133 1.0163 1.0178 1.0189 1.0200 1.0228 1.0245 1.0290 1.0312 1.0347 1.0394 1.0422 1.0433 1.0438 1.0482 1.0486 1.0509 1.0533 1.0540 1.0559 1.0575 1.0598 1.0635 1.0665 1.0673 1.0702 1.0733 1.0766 1.0767 1.0776 1.0784 1.0818 1.0828 1.0844 1.0863 1.0873 1.0883 1.0915 1.0929 1.0991 1.1027 1.1027 1.1036 1.1045 1.1049 1.1056 1.1068 1.1099 1.1103 1.1163 1.1194 1.1221 1.1234 1.1258 1.1294 1.1336 1.1380 1.1391 1.1435 1.1495 1.1507 1.1620 1.1642 1.1670 1.1676 1.1694 1.1765 1.1792 1.1828 1.1861 1.1894 1.1911 1.1917 1.1936 1.1980 1.2006 1.2018 1.2036 1.2125 1.2141 1.2224 1.2251 1.2271 1.2314 1.2339 1.2370 1.2381 1.2383 1.2404 1.2432 1.2471 1.2475 1.2505 1.2526 1.2547 1.2597 1.2619 1.2642 1.2652 1.2670 1.2705 1.2722 1.2747 1.2748 1.2784 1.2835 1.2875 1.2890 1.2952 1.2959 1.2973 1.3005 1.3041 1.3057 1.3112 1.3171 1.3205 1.3210 1.3238 1.3260 1.3278 1.3288 1.3291 1.3293 1.3309 1.3310 1.3325 1.3329 1.3382 1.3413 1.3508 1.3541 1.3616 1.3703 1.3739 1.3762 1.3776 1.3798 1.3816 1.3915 1.4004 1.4016 1.4107 1.4145 1.4152 1.4216 1.4219 1.4229 1.4272 1.4278 1.4319 1.4323 1.4382 1.4391 1.4436 1.4449 1.4481 1.4534 1.4541 1.4575 1.4603 1.4606 1.4643 1.4655 1.4675 1.4687 1.4693 1.4754 1.4774 1.4790 1.4833 1.4854 1.4865 1.4875 1.4888 1.4922 1.4945 1.4948 1.4985 1.4989 1.4991 1.5001 1.5018 1.5032 1.5060 1.5067 1.5090 1.5093 1.5109 1.5136 1.5154 1.5157 1.5165 1.5179 1.5193 1.5196 1.5219 1.5235 1.5270 1.5289 1.5304 1.5371 1.5386 1.5393 1.5425 1.5443 1.5458 1.5484 1.5485 1.5516 1.5526 1.5532 1.5550 1.5582 1.5634 1.5677 1.5805 1.5895 1.5908 1.5944 1.5952 1.5979 1.6079 1.6094 1.6150 1.6260 1.6279 1.6321 1.6400 1.6455 1.6459 1.6518 1.6673 1.6716 1.6856 1.6943 1.6949 1.6988 1.6990 1.7105 1.7239 1.7341 1.7366 1.7396 1.7400 1.7403 1.7405 1.7459 1.7476 1.7562 1.7655 1.7716 1.7744 1.7760 1.7809 1.7854 1.7915 1.7946 1.7974 1.8005 1.8026 1.8034 1.8042 1.8051 1.8085 1.8091 1.8186 1.8267 1.8283 1.8304 1.8338 1.8349 1.8402 1.8406 1.8416 1.8450 1.8461 1.8505 1.8508 1.8569 1.8581 1.8581 1.8589 1.8590 1.8613 1.8647 1.8669 1.8676 1.8683 1.8692 1.8695 1.8709 1.8719 1.8725 1.8733 1.8797 1.8817 1.8820 1.8846 1.8864 1.8882 1.8887 1.8902 1.8978 1.8990 1.9012 1.9031 1.9048 1.9061 1.9066 1.9083 1.9099 1.9117 1.9208 1.9230 1.9270 1.9301 1.9304 1.9323 1.9346 1.9356 1.9428 1.9453 1.9585 1.9605 1.9625 1.9648 1.9652 1.9654 1.9709 1.9729 1.9743 1.9751 1.9755 1.9779 1.9780 1.9878 1.9890 1.9895 1.9913 1.9941 1.9946 1.9981 2.0030 2.0031 2.0058 2.0061 2.0077 2.0087 2.0095 2.0114 2.0132 2.0160 2.0222 2.0248 2.0256 2.0288 2.0302 2.0342 2.0437 2.0516 2.0576 2.0629 2.0775 2.0869 2.0891 2.0902 2.0922 2.0926 2.0940 2.0951 2.0952 2.0977 2.1048 2.1068 2.1087 2.1127 2.1137 2.1165 2.1167 2.1196 2.1220 2.1269 2.1281 2.1317 2.1331 2.1352 2.1369 2.1406 2.1429 2.1456 2.1469 2.1500 2.1513 2.1523 2.1578 2.1594 2.1668 2.1673 2.1703 2.1765 2.1770 2.1790 2.1795 2.1815 2.1866 2.1869 2.1883 2.1911 2.1927 2.1961 2.1970 2.1976 2.1993 2.2009 2.2065 2.2084 2.2162 2.2172 2.2188 2.2195 2.2204 2.2231 2.2273 2.2304 2.2328 2.2348 2.2370 2.2398 2.2429 2.2441 2.2463 2.2503 2.2559 2.2571 2.2579 2.2588 2.2640 2.2650 2.2681 2.2685 2.2693 2.2706 2.2789 2.2809 2.2886 2.2898 2.2925 2.2964 2.2973 2.2988 2.3026 2.3090 2.3131 2.3138 2.3145 2.3171 2.3205 2.3218 2.3239 2.3320 2.3320 2.3359 2.3386 2.3406 2.3418 2.3442 2.3481 2.3523 2.3529 2.3531 2.3533 2.3550 2.3584 2.3596 2.3605 2.3625 2.3642 2.3720 2.3761 2.3810 2.3938 2.4021 2.4034 2.4081 2.4136 2.4215 2.4282 2.4306 2.4423 2.4472 2.4641 2.4705 2.4782 2.4873 2.4927 2.4931 2.5014 2.5071 2.5130 2.5139 2.5202 2.5257 2.5276 2.5310 2.5434 2.5475 2.5542 2.5615 2.5671 2.5717 2.5733 2.5817 2.5825 2.5875 2.5893 2.5903 2.5995 2.6031 2.6051 2.6126 2.6162 2.6237 2.6301 2.6345 2.6355 2.6363 2.6373 2.6411 2.6451 2.6506 2.6513 2.6652 2.6736 2.6754 2.6774 2.6839 2.6860 2.6874 2.6908 2.6946 2.6979 2.7015 2.7034 2.7058 2.7068 2.7095 2.7107 2.7137 2.7150 2.7194 2.7196 2.7257 2.7295 2.7316 2.7375 2.7384 2.7420 2.7459 2.7465 2.7533 2.7607 2.7624 2.7635 2.7656 2.7671 2.7754 2.7763 2.7792 2.7808 2.7919 2.7961 2.8010 2.8029 2.8060 2.8102 2.8117 2.8117 2.8159 2.8208 2.8251 2.8259 2.8292 2.8354 2.8387 2.8396 2.8399 2.8437 2.8530 2.8539 2.8572 2.8654 2.8722 2.8773 2.8781 2.8810 2.8816 2.8819 2.8820 2.8821 2.8912 2.8965 2.9011 2.9019 2.9187 2.9232 2.9287 2.9335 2.9420 2.9490 2.9571 2.9597 2.9600 2.9782 2.9799 2.9835 2.9935 3.0172 3.0178 3.0247 3.0459 3.0483 3.0487 3.0503 3.0637 3.0754 3.0837 3.1028 3.1198 3.1878 3.1928 3.1980 3.2159 3.2166 3.2262 3.2912 3.2918 3.2985 3.3001 3.3253 3.3367 3.3553 3.3605 3.3815 3.3900 3.3974 3.4029 3.4588 3.5020 3.5034 3.5051 3.5116 3.5129 3.5195 3.5227 3.5907 3.9723 3.9725 3.9737 3.9737 3.9959 3.9962 3.9966 3.9969 4.0514 4.0514 4.0524 4.0524 4.1304 4.1309 4.1328 4.1331 4.1381 4.1388 4.1401 4.1405 4.1514 4.1536 4.1550 4.1550 4.1554 4.1566 4.1595 4.1599 4.1627 4.1664 4.1706 4.1736 4.1977 4.1993 4.2000 4.2102 4.2144 4.2158 4.2212 4.2230 4.2248 4.2439 4.2488 4.2565 4.2600 4.2889 4.2916 4.2971 4.3024 4.3123 4.3125 4.3194 4.3471 4.3523 4.3570 4.3620 4.3727 4.3794 4.3903 4.3952 4.3963 4.4020 4.4152 4.4188 4.4405 4.4606 4.4675 4.4713 4.4785 4.4830 4.4848 4.4859 4.4887 4.5019 4.5073 4.5081 4.5477 4.5570 4.5584 4.5668 4.6637 4.6933 4.7029 4.7168 4.7253 4.7278 4.7363 4.7776 4.8488 4.8493 4.8543 4.8544 4.8840 4.8893 4.8936 4.9801 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 C 0.068162 2 C 0.294889 3 C -0.073618 4 C 0.246936 5 N -0.727791 6 C 0.241881 7 C -0.178162 8 C 0.085550 9 C -0.256865 10 C -0.203901 11 C -0.183437 12 H 0.200303 13 H 0.208132 14 H 0.214396 15 C 0.101858 16 C -0.265937 17 S 1.204494 18 C -0.192128 19 C -0.152244 20 C -0.184687 21 C -0.179407 22 H 0.199052 23 H 0.210339 24 H 0.186191 25 H 0.186181 26 O -0.497304 27 O -0.497762 28 C -0.186913 29 C -0.214403 30 C -0.184987 31 C -0.183277 32 H 0.184530 33 H 0.174326 34 H 0.172192 35 H 0.167624 36 C 0.063590 37 C 0.300236 38 C -0.069922 39 C 0.261490 40 N -0.740465 41 C 0.248127 42 C -0.225151 43 C 0.094716 44 C -0.259218 45 C -0.204312 46 C -0.147291 47 H 0.209721 48 H 0.200002 49 H 0.216042 50 C 0.103851 51 C -0.265491 52 S 1.205536 53 C -0.190547 54 C -0.151887 55 C -0.181005 56 C -0.174314 57 H 0.183025 58 H 0.212007 59 H 0.186830 60 O -0.495881 61 O -0.496818 62 C -0.188744 63 C -0.205765 64 C -0.183873 65 C -0.176841 66 H 0.181979 67 H 0.173834 68 H 0.172076 69 H 0.171762 70 C 0.068162 71 C 0.294889 72 C -0.073618 73 C 0.246936 74 N -0.727791 75 C 0.241881 76 C -0.178162 77 C 0.085550 78 C -0.256865 79 C -0.203901 80 C -0.183437 81 H 0.200303 82 H 0.208132 83 H 0.214396 84 C 0.101858 85 C -0.265937 86 S 1.204494 87 C -0.192128 88 C -0.152244 89 C -0.184687 90 C -0.179407 91 H 0.199052 92 H 0.210339 93 H 0.186191 94 H 0.186181 95 O -0.497304 96 O -0.497762 97 C -0.186913 98 C -0.214403 99 C -0.184987 100 C -0.183277 101 H 0.184530 102 H 0.174326 103 H 0.172192 104 H 0.167624 105 C 0.063590 106 C 0.300236 107 C -0.069922 108 C 0.261490 109 N -0.740465 110 C 0.248127 111 C -0.225151 112 C 0.094716 113 C -0.259218 114 C -0.204312 115 C -0.147291 116 H 0.209721 117 H 0.200002 118 H 0.216042 119 C 0.103851 120 C -0.265491 121 S 1.205536 122 C -0.190547 123 C -0.151887 124 C -0.181005 125 C -0.174314 126 H 0.183025 127 H 0.212007 128 H 0.186830 129 O -0.495881 130 O -0.496818 131 C -0.188744 132 C -0.205765 133 C -0.183873 134 C -0.176841 135 H 0.181979 136 H 0.173834 137 H 0.172076 138 H 0.171762 139 H 0.188484 140 H 0.188484 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y -0.0000 Z 2.5442 Tot 2.5442 Quadrupole Moments (Debye-Ang) XX -474.9612 XY -33.2513 YY -643.5585 XZ 0.0000 YZ -0.0000 ZZ -624.4706 Octopole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY -0.0000 YYY -0.0000 XXZ -43.0602 XYZ -449.1011 YYZ -126.8474 XZZ 0.0000 YZZ 0.0000 ZZZ 41.5597 Hexadecapole Moments (Debye-Ang^3) XXXX -60692.3645 XXXY -968.0201 XXYY -21395.4645 XYYY 2794.2283 YYYY -39464.3947 XXXZ 0.0002 XXYZ 0.0000 XYYZ 0.0000 YYYZ -0.0002 XXZZ -17465.5929 XYZZ 1050.0101 YYZZ -13545.2249 XZZZ 0.0001 YZZZ -0.0001 ZZZZ -32789.3670 ----------------------------------------------------------------- Total job time: 24076.95s(wall), 284298.68s(cpu) Thu Sep 1 20:16:57 2022 ************************************************************* * * * Thank you very much for using Q-Chem. 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