/scratch/3748288.1.g3-mem_small OMP_STACKSIZE=8m -P- 4 -M- 8128MB Entering Gaussian System, Link 0=/opt/cesga/g09d1-mkl/g09.exe Initial command: /opt/cesga/g09d1-mkl/l1.exe "/scratch/3748288.1.g3-mem_small/Gau-51369.inp" -scrdir="/scratch/3748288.1.g3-mem_small/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/cesga/g09d1-mkl/l1.exe PID= 51392. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 26-Feb-2016 ****************************************** Default route: SCF=Direct --------------------- # rzindo=(nstates=20) --------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=400000,116=1/1,2,8,3; 4/5=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=1,108=20/1; 9/41=20,42=1,49=10/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ------ jl2-42 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -8.01384 3.92143 -1.31288 C -8.01897 5.31752 -1.40463 C -7.51457 6.05992 -0.34973 C -6.99798 5.40914 0.81139 C -6.99227 4.03228 0.90409 C -7.50826 3.27731 -0.17469 H -8.41139 3.32117 -2.14543 H -8.41736 5.81247 -2.30191 H -6.5958 3.52116 1.79395 C -6.50989 6.4409 1.8116 C -6.79878 7.75267 1.10612 C -6.56839 9.04834 1.52917 C -7.39216 7.50332 -0.16838 C -6.92911 10.10729 0.68161 H -6.11152 9.25236 2.50836 C -7.74506 8.55441 -0.99836 C -7.50733 9.86467 -0.56038 H -6.74885 11.14205 1.00927 H -8.20149 8.36821 -1.98074 H -7.78255 10.7083 -1.21073 C -7.1974 6.32994 3.15949 C -8.5424 6.40427 3.46971 C -6.22914 6.11967 4.18755 C -8.9322 6.26886 4.8112 H -9.29699 6.5655 2.6863 C -6.62276 5.98708 5.50879 C -7.98899 6.06386 5.81321 H -10.00059 6.32585 5.06784 H -5.88175 5.82426 6.30408 H -8.31452 5.95947 6.85894 C -5.04469 6.27165 2.16898 C -4.90341 6.08389 3.57728 C -3.93826 6.28042 1.34434 C -3.65005 5.90703 4.13961 C -2.65999 6.09962 1.92174 H -4.03645 6.42352 0.25803 C -2.52686 5.91557 3.3054 H -3.53442 5.76086 5.22317 C -1.52128 6.10388 1.09882 H -1.52589 5.77472 3.74104 C -7.5105 1.87426 -0.09972 C -7.51165 0.67413 -0.03582 C -0.54713 6.10596 0.39488 C -2.52701 -5.91559 -3.30545 C -3.65022 -5.90705 -4.13964 C -4.90357 -6.08386 -3.57728 C -5.04483 -6.27159 -2.16898 C -3.93839 -6.28036 -1.34436 C -2.66012 -6.0996 -1.92178 H -1.52604 -5.77478 -3.7411 H -3.5346 -5.76091 -5.2232 H -4.03658 -6.42342 -0.25804 C -6.51003 -6.44081 -1.81157 C -7.19756 -6.32988 -3.15945 C -8.54255 -6.4042 -3.46966 C -6.2293 -6.11965 -4.18753 C -8.93237 -6.26882 -4.81114 H -9.29713 -6.5654 -2.68622 C -6.62294 -5.98709 -5.50877 C -7.98917 -6.06386 -5.81317 H -10.00076 -6.32582 -5.06776 H -5.88194 -5.82428 -6.30408 H -8.31472 -5.9595 -6.8589 C -6.7989 -7.75256 -1.10606 C -6.56855 -9.04824 -1.5291 C -7.3922 -7.50317 0.16847 C -6.92923 -10.10717 -0.68149 H -6.11174 -9.25229 -2.50831 C -7.74506 -8.55424 0.9985 C -7.50737 -9.86451 0.56053 H -6.749 -11.14194 -1.00914 H -8.20143 -8.36801 1.9809 H -7.78256 -10.70813 1.21092 C -6.99808 -5.40903 -0.81137 C -7.51459 -6.05977 0.34979 C -6.99238 -4.03217 -0.90412 C -8.01893 -5.31735 1.40471 C -7.50832 -3.27717 0.17466 H -6.59597 -3.52107 -1.79402 C -8.01381 -3.92126 1.31291 H -8.41725 -5.81227 2.30203 C -7.51051 -1.87413 0.09967 H -8.4113 -3.32098 2.14547 C -1.5214 -6.10387 -1.09887 C -0.54721 -6.10598 -0.395 C -7.51166 -0.674 0.03575 C 8.013 3.9212 1.31316 C 8.01826 5.31728 1.40506 C 7.51422 6.05984 0.35011 C 6.99788 5.40926 -0.81122 C 6.99207 4.03241 -0.90409 C 7.50767 3.27726 0.17476 H 8.41024 3.32082 2.14576 H 8.41645 5.81208 2.30251 H 6.59581 3.52143 -1.79413 C 6.51009 6.4412 -1.81141 C 6.79894 7.75285 -1.10569 C 6.56879 9.04859 -1.52864 C 7.39199 7.50327 0.16891 C 6.92942 10.1074 -0.68086 H 6.11218 9.25278 -2.50791 C 7.7448 8.55422 0.99911 C 7.50731 9.86455 0.56124 H 6.74935 11.14222 -1.00843 H 8.20098 8.36784 1.98157 H 7.78246 10.70808 1.21176 C 7.1978 6.33038 -3.15921 C 8.54285 6.40465 -3.46922 C 6.22968 6.12033 -4.18745 C 8.93286 6.2694 -4.81067 H 9.29734 6.56571 -2.68566 C 6.62349 5.9879 -5.50866 C 7.98978 6.06462 -5.81286 H 10.00129 6.32636 -5.06714 H 5.8826 5.82525 -6.30409 H 8.31546 5.96037 -6.85856 C 5.04492 6.27209 -2.16904 C 4.90385 6.08455 -3.57739 C 3.93838 6.28076 -1.34457 C 3.65057 5.90782 -4.13992 C 2.6602 6.10008 -1.92218 H 4.03641 6.4237 -0.25823 C 2.52726 5.91626 -3.30588 H 3.53508 5.76182 -5.22351 C 1.5214 6.10414 -1.09939 H 1.52635 5.77549 -3.74168 C 7.50978 1.8742 0.0997 C 7.51088 0.67407 0.03585 C 0.54721 6.10606 -0.39553 C 2.52714 -5.91645 3.30577 C 3.65043 -5.90806 4.13985 C 4.90373 -6.08472 3.57734 C 5.04484 -6.27218 2.16898 C 3.93832 -6.28079 1.34447 C 2.66012 -6.10018 1.92207 H 1.52622 -5.77575 3.74156 H 3.53492 -5.76215 5.22345 H 4.03638 -6.42365 0.25812 C 6.51002 -6.44126 1.81137 C 7.1977 -6.33049 3.1592 C 8.54275 -6.40475 3.46923 C 6.22954 -6.12052 4.18743 C 8.93271 -6.26957 4.8107 H 9.29725 -6.56575 2.68568 C 6.62332 -5.98817 5.50865 C 7.9896 -6.06487 5.81288 H 10.00114 -6.32652 5.06719 H 5.8824 -5.82558 6.30407 H 8.31526 -5.96068 6.85859 C 6.7989 -7.7529 1.10563 C 6.56871 -9.04865 1.52852 C 7.39201 -7.50328 -0.16894 C 6.92937 -10.10743 0.68072 H 6.11205 -9.25287 2.50776 C 7.74484 -8.5542 -0.99916 C 7.50732 -9.86455 -0.56134 H 6.74926 -11.14226 1.00825 H 8.20106 -8.3678 -1.9816 H 7.78249 -10.70806 -1.21189 C 6.99786 -5.4093 0.81124 C 7.51425 -6.05984 -0.35009 C 6.99204 -4.03245 0.90414 C 8.01833 -5.31724 -1.405 C 7.50771 -3.27726 -0.17465 H 6.59572 -3.52149 1.79416 C 8.01307 -3.92117 -1.31305 H 8.41655 -5.81203 -2.30245 C 7.50978 -1.87421 -0.09957 H 8.41034 -3.32076 -2.14562 C 1.52134 -6.10422 1.09925 C 0.54714 -6.10611 0.39539 C 7.51089 -0.67407 -0.03568 Stoichiometry C116H56 Framework group C1[X(C116H56)] Deg. of freedom 510 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.013841 3.921428 -1.312880 2 6 0 -8.018967 5.317524 -1.404633 3 6 0 -7.514566 6.059919 -0.349732 4 6 0 -6.997980 5.409144 0.811385 5 6 0 -6.992266 4.032284 0.904087 6 6 0 -7.508264 3.277311 -0.174694 7 1 0 -8.411391 3.321175 -2.145432 8 1 0 -8.417354 5.812474 -2.301913 9 1 0 -6.595803 3.521161 1.793948 10 6 0 -6.509889 6.440896 1.811598 11 6 0 -6.798778 7.752673 1.106119 12 6 0 -6.568388 9.048337 1.529171 13 6 0 -7.392155 7.503317 -0.168376 14 6 0 -6.929111 10.107290 0.681610 15 1 0 -6.111519 9.252358 2.508361 16 6 0 -7.745055 8.554408 -0.998363 17 6 0 -7.507329 9.864668 -0.560377 18 1 0 -6.748847 11.142052 1.009271 19 1 0 -8.201486 8.368207 -1.980737 20 1 0 -7.782549 10.708302 -1.210731 21 6 0 -7.197404 6.329939 3.159490 22 6 0 -8.542395 6.404268 3.469714 23 6 0 -6.229136 6.119673 4.187550 24 6 0 -8.932199 6.268858 4.811200 25 1 0 -9.296985 6.565504 2.686295 26 6 0 -6.622754 5.987083 5.508794 27 6 0 -7.988985 6.063859 5.813210 28 1 0 -10.000587 6.325856 5.067839 29 1 0 -5.881750 5.824261 6.304081 30 1 0 -8.314516 5.959472 6.858941 31 6 0 -5.044686 6.271651 2.168980 32 6 0 -4.903411 6.083886 3.577279 33 6 0 -3.938263 6.280416 1.344343 34 6 0 -3.650052 5.907033 4.139611 35 6 0 -2.659986 6.099616 1.921740 36 1 0 -4.036453 6.423516 0.258033 37 6 0 -2.526855 5.915569 3.305401 38 1 0 -3.534418 5.760862 5.223166 39 6 0 -1.521274 6.103875 1.098817 40 1 0 -1.525884 5.774719 3.741039 41 6 0 -7.510495 1.874261 -0.099718 42 6 0 -7.511649 0.674129 -0.035816 43 6 0 -0.547132 6.105959 0.394878 44 6 0 -2.527010 -5.915594 -3.305448 45 6 0 -3.650219 -5.907048 -4.139637 46 6 0 -4.903572 -6.083863 -3.577282 47 6 0 -5.044829 -6.271590 -2.168980 48 6 0 -3.938395 -6.280354 -1.344358 49 6 0 -2.660121 -6.099603 -1.921781 50 1 0 -1.526041 -5.774783 -3.741103 51 1 0 -3.534602 -5.760906 -5.223198 52 1 0 -4.036576 -6.423422 -0.258043 53 6 0 -6.510029 -6.440805 -1.811574 54 6 0 -7.197557 -6.329880 -3.159455 55 6 0 -8.542550 -6.404203 -3.469655 56 6 0 -6.229304 -6.119647 -4.187534 57 6 0 -8.932374 -6.268820 -4.811137 58 1 0 -9.297131 -6.565403 -2.686222 59 6 0 -6.622937 -5.987085 -5.508773 60 6 0 -7.989173 -6.063860 -5.813166 61 1 0 -10.000766 -6.325814 -5.067755 62 1 0 -5.881944 -5.824283 -6.304075 63 1 0 -8.314717 -5.959498 -6.858896 64 6 0 -6.798902 -7.752562 -1.106057 65 6 0 -6.568553 -9.048236 -1.529096 66 6 0 -7.392197 -7.503170 0.168469 67 6 0 -6.929235 -10.107169 -0.681489 68 1 0 -6.111743 -9.252284 -2.508309 69 6 0 -7.745058 -8.554239 0.998501 70 6 0 -7.507372 -9.864513 0.560529 71 1 0 -6.749001 -11.141939 -1.009140 72 1 0 -8.201429 -8.368013 1.980898 73 1 0 -7.782563 -10.708129 1.210920 74 6 0 -6.998079 -5.409027 -0.811374 75 6 0 -7.514594 -6.059768 0.349790 76 6 0 -6.992376 -4.032172 -0.904116 77 6 0 -8.018927 -5.317347 1.404705 78 6 0 -7.508318 -3.277172 0.174664 79 1 0 -6.595971 -3.521073 -1.794016 80 6 0 -8.013815 -3.921255 1.312908 81 1 0 -8.417248 -5.812273 2.302028 82 6 0 -7.510514 -1.874125 0.099671 83 1 0 -8.411296 -3.320974 2.145473 84 6 0 -1.521398 -6.103869 -1.098872 85 6 0 -0.547211 -6.105978 -0.394996 86 6 0 -7.511661 -0.673995 0.035745 87 6 0 8.012999 3.921198 1.313159 88 6 0 8.018260 5.317277 1.405062 89 6 0 7.514223 6.059841 0.350107 90 6 0 6.997879 5.409261 -0.811224 91 6 0 6.992067 4.032411 -0.904087 92 6 0 7.507672 3.277256 0.174758 93 1 0 8.410242 3.320814 2.145761 94 1 0 8.416452 5.812082 2.302508 95 1 0 6.595816 3.521430 -1.794125 96 6 0 6.510094 6.441201 -1.811411 97 6 0 6.798939 7.752850 -1.105692 98 6 0 6.568791 9.048591 -1.528637 99 6 0 7.391992 7.503269 0.168907 100 6 0 6.929420 10.107396 -0.680857 101 1 0 6.112184 9.252784 -2.507914 102 6 0 7.744804 8.554214 0.999109 103 6 0 7.507312 9.864553 0.561237 104 1 0 6.749348 11.142219 -1.008429 105 1 0 8.200980 8.367840 1.981567 106 1 0 7.782465 10.708075 1.211764 107 6 0 7.197805 6.330374 -3.159208 108 6 0 8.542856 6.404646 -3.469217 109 6 0 6.229676 6.120331 -4.187454 110 6 0 8.932858 6.269402 -4.810669 111 1 0 9.297339 6.565711 -2.685658 112 6 0 6.623490 5.987902 -5.508661 113 6 0 7.989779 6.064623 -5.812858 114 1 0 10.001291 6.326356 -5.067137 115 1 0 5.882596 5.825248 -6.304086 116 1 0 8.315462 5.960368 -6.858556 117 6 0 5.044922 6.272093 -2.169044 118 6 0 4.903850 6.084545 -3.577390 119 6 0 3.938385 6.280758 -1.344569 120 6 0 3.650571 5.907818 -4.139922 121 6 0 2.660196 6.100082 -1.922184 122 1 0 4.036415 6.423699 -0.258225 123 6 0 2.527262 5.916260 -3.305875 124 1 0 3.535085 5.761816 -5.223514 125 6 0 1.521404 6.104140 -1.099390 126 1 0 1.526352 5.775493 -3.741675 127 6 0 7.509777 1.874203 0.099695 128 6 0 7.510876 0.674064 0.035851 129 6 0 0.547209 6.106064 -0.395526 130 6 0 2.527143 -5.916454 3.305773 131 6 0 3.650432 -5.908057 4.139852 132 6 0 4.903729 -6.084722 3.577335 133 6 0 5.044839 -6.272177 2.168978 134 6 0 3.938323 -6.280793 1.344474 135 6 0 2.660118 -6.100176 1.922067 136 1 0 1.526219 -5.775747 3.741561 137 1 0 3.534915 -5.762146 5.223453 138 1 0 4.036381 -6.423649 0.258122 139 6 0 6.510018 -6.441257 1.811372 140 6 0 7.197699 -6.330495 3.159196 141 6 0 8.542744 -6.404749 3.469232 142 6 0 6.229541 -6.120525 4.187430 143 6 0 8.932711 -6.269572 4.810701 144 1 0 9.297249 -6.565748 2.685681 145 6 0 6.623321 -5.988166 5.508654 146 6 0 7.989603 -6.064872 5.812878 147 1 0 10.001139 -6.326517 5.067193 148 1 0 5.882403 -5.825585 6.304071 149 1 0 8.315259 -5.960679 6.858591 150 6 0 6.798896 -7.752897 1.105629 151 6 0 6.568708 -9.048651 1.528519 152 6 0 7.392004 -7.503279 -0.168941 153 6 0 6.929365 -10.107431 0.680720 154 1 0 6.112044 -9.252873 2.507763 155 6 0 7.744842 -8.554201 -0.999164 156 6 0 7.507320 -9.864553 -0.561341 157 1 0 6.749254 -11.142262 1.008246 158 1 0 8.201064 -8.367799 -1.981596 159 1 0 7.782487 -10.708057 -1.211886 160 6 0 6.997856 -5.409296 0.811239 161 6 0 7.514249 -6.059843 -0.350088 162 6 0 6.992036 -4.032447 0.904139 163 6 0 8.018330 -5.317244 -1.405000 164 6 0 7.507712 -3.277262 -0.174649 165 1 0 6.595715 -3.521495 1.794161 166 6 0 8.013073 -3.921169 -1.313052 167 1 0 8.416550 -5.812026 -2.302447 168 6 0 7.509784 -1.874211 -0.099568 169 1 0 8.410337 -3.320756 -2.145624 170 6 0 1.521341 -6.104216 1.099250 171 6 0 0.547140 -6.106112 0.395394 172 6 0 7.510887 -0.674074 -0.035680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0072628 0.0069385 0.0041302 Standard basis: VSTO-6G (5D, 7F) There are 520 symmetry adapted cartesian basis functions of A symmetry. There are 520 symmetry adapted basis functions of A symmetry. 520 basis functions, 3120 primitive gaussians, 520 cartesian basis functions 260 alpha electrons 260 beta electrons nuclear repulsion energy 8404.1898294645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. Generate ZINDO/S integrals. NDO Nuclear repulsion= 7778.857101398627 Hartrees. NBasis= 520 RedAO= F EigKep= 0.00D+00 NBF= 520 NBsUse= 520 1.00D-04 EigRej= 0.00D+00 NBFU= 520 DipDrv: will hold 3 matrices at once. Simple Huckel Guess. Overlap will be assumed to be unity. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RZINDO/S) = -686.608522060 A.U. after 16 cycles NFock= 16 Conv=0.77D-08 -V/T= 0.9585 Range of M.O.s used for correlation: 1 520 NBasis= 520 NAE= 260 NBE= 260 NFC= 0 NFV= 0 NROrb= 520 NOA= 260 NOB= 260 NVA= 260 NVB= 260 Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 80 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 80 NMult 0 NNew 80 CISAX will form 80 AO SS matrices at one time. New state 1 was old state 4 New state 2 was old state 3 New state 3 was old state 12 New state 4 was old state 11 New state 5 was old state 23 New state 6 was old state 24 New state 7 was old state 39 New state 8 was old state 40 New state 9 was old state 73 New state 10 was old state 74 New state 11 was old state 13 New state 12 was old state 14 New state 13 was old state 10 New state 14 was old state 9 New state 15 was old state 16 New state 16 was old state 15 New state 17 was old state 7 New state 18 was old state 8 New state 19 was old state 29 New state 20 was old state 30 Iteration 2 Dimension 160 NMult 80 NNew 80 New state 1 was old state 9 New state 2 was old state 10 New state 3 was old state 1 New state 4 was old state 2 New state 5 was old state 4 New state 6 was old state 3 New state 7 was old state 5 New state 8 was old state 6 New state 9 was old state 7 New state 10 was old state 8 New state 11 was old state 19 New state 12 was old state 20 New state 13 was old state 15 New state 14 was old state 16 New state 15 was old state 12 New state 16 was old state 11 New state 17 was old state 24 New state 18 was old state 23 New state 19 was old state 22 New state 20 was old state 21 Iteration 3 Dimension 180 NMult 160 NNew 20 New state 3 was old state 7 New state 4 was old state 8 New state 5 was old state 3 New state 6 was old state 4 New state 7 was old state 5 New state 8 was old state 6 New state 9 was old state 11 New state 10 was old state 12 New state 11 was old state 9 New state 12 was old state 10 New state 15 was old state 16 New state 16 was old state 15 Iteration 4 Dimension 200 NMult 180 NNew 20 New state 11 was old state 13 New state 12 was old state 14 New state 13 was old state 11 New state 14 was old state 12 New state 17 was old state 18 New state 18 was old state 17 Iteration 5 Dimension 220 NMult 200 NNew 20 Iteration 6 Dimension 240 NMult 220 NNew 20 New state 11 was old state 13 New state 12 was old state 14 New state 13 was old state 11 New state 14 was old state 12 New state 15 was old state 19 New state 16 was old state 18 New state 17 was old state 15 New state 18 was old state 16 New state 19 was old state 17 No map to state 20 Iteration 7 Dimension 260 NMult 240 NNew 20 Iteration 8 Dimension 279 NMult 260 NNew 19 Iteration 9 Dimension 293 NMult 279 NNew 14 Iteration 10 Dimension 300 NMult 293 NNew 7 Iteration 11 Dimension 302 NMult 300 NNew 2 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0008 -0.0002 0.0000 0.0000 2 -0.0004 0.0005 -0.0001 0.0000 0.0000 3 0.0386 0.0000 0.0001 0.0015 0.0001 4 0.0048 0.0002 0.0001 0.0000 0.0000 5 0.0005 0.0008 2.1761 4.7354 0.3609 6 4.2945 0.0000 -0.0002 18.4430 1.4173 7 0.0003 -0.0513 0.9122 0.8347 0.0658 8 0.0000 4.2021 0.0098 17.6580 1.3943 9 -0.0997 0.0000 0.0000 0.0099 0.0008 10 0.0024 0.0001 0.0000 0.0000 0.0000 11 0.0000 0.0267 0.0000 0.0007 0.0001 12 0.0001 -0.0010 0.0000 0.0000 0.0000 13 0.0005 0.0237 0.4254 0.1815 0.0166 14 0.0000 4.7197 -0.0015 22.2757 2.0406 15 0.0000 0.1127 -0.0006 0.0127 0.0012 16 -0.0004 0.0003 0.0000 0.0000 0.0000 17 -0.0035 0.0008 1.3674 1.8699 0.1762 18 3.2695 0.0001 0.0021 10.6895 1.0085 19 0.5965 0.0000 0.0002 0.3559 0.0337 20 0.0030 0.0000 -0.0001 0.0000 0.0000 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0020 0.0001 0.0000 0.0000 2 0.0001 -0.0001 0.0000 0.0000 0.0000 3 -0.0071 0.0000 0.0000 0.0000 0.0003 4 -0.0009 0.0000 0.0000 0.0000 0.0000 5 0.0000 -0.0001 -0.1375 0.0189 0.1103 6 -0.3910 0.0000 0.0000 0.1529 0.8841 7 0.0000 0.0049 -0.0908 0.0083 0.0466 8 0.0000 -0.3700 -0.0009 0.1369 0.7706 9 0.0122 0.0000 0.0000 0.0001 0.0008 10 -0.0003 0.0000 0.0000 0.0000 0.0000 11 0.0000 -0.0037 0.0000 0.0000 0.0001 12 0.0000 0.0001 0.0000 0.0000 0.0000 13 -0.0001 -0.0027 -0.0449 0.0020 0.0099 14 0.0000 -0.4700 0.0001 0.2209 1.0717 15 0.0000 -0.0084 0.0001 0.0001 0.0003 16 0.0001 0.0000 0.0000 0.0000 0.0000 17 0.0005 0.0000 -0.1427 0.0204 0.0961 18 -0.3275 0.0000 -0.0003 0.1073 0.5054 19 -0.0496 0.0000 0.0000 0.0025 0.0116 20 -0.0003 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.0001 -0.0740 -0.0020 2 0.0003 -0.0007 0.0001 3 -0.1406 -0.0001 0.0000 4 -0.0157 0.0001 0.0002 5 0.0014 -0.0007 -7.5671 6 1.9198 0.0000 0.0009 7 -0.0008 -0.0005 4.5444 8 0.0003 -0.4594 0.0558 9 0.6439 -0.0001 -0.0009 10 -0.0118 0.0000 -0.0003 11 0.0001 0.4742 0.0004 12 -0.0002 -0.0030 0.0001 13 -0.0006 -0.0046 8.3189 14 -0.0001 -1.1077 -0.0414 15 0.0007 -1.8552 -0.0015 16 0.0010 -0.0014 -0.0006 17 -0.0039 -0.0005 -3.1396 18 1.8245 -0.0007 -0.0034 19 -1.2530 -0.0007 0.0014 20 -0.0081 0.0002 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0133 0.0010 -0.0048 0.0014 -0.0948 -0.0001 2 0.2607 0.0255 0.1053 0.0000 -0.0078 0.0003 3 -0.0295 0.1231 0.0220 0.0006 0.0000 -0.0743 4 0.2041 -0.6577 -0.1508 0.0001 -0.0005 -0.0059 5 -0.0003 0.0000 -0.0004 2.5467 0.0005 0.0013 6 0.0007 -0.0010 -0.0004 -0.0014 -0.0005 2.0735 7 -0.0004 0.0023 0.0003 5.8793 -0.0010 -0.0007 8 -0.0002 -0.0006 0.0001 0.0773 0.5575 0.0002 9 -0.0074 0.1060 0.0024 0.0005 -0.0003 0.3096 10 -0.3968 3.1155 0.2575 -0.0002 -0.0004 -0.0042 11 -0.0216 -0.0003 -0.0073 0.0000 0.7725 0.0001 12 -1.5621 -0.0448 -0.5005 -0.0001 -0.0127 0.0001 13 -0.0007 -0.0006 0.0005 5.5953 0.0029 -0.0006 14 0.0001 -0.0013 0.0002 -0.0309 0.9691 -0.0003 15 -0.0029 -0.0004 -0.0021 0.0008 -2.6631 0.0009 16 5.5176 -0.0782 1.5564 0.0003 -0.0029 0.0005 17 -0.0007 -0.0004 0.0004 4.5600 0.0001 -0.0039 18 -0.0003 0.0003 -0.0002 0.0059 0.0003 1.8356 19 -0.0029 0.0309 0.0011 0.0005 0.0008 -0.4556 20 0.5382 -5.9413 -0.2249 0.0000 -0.0001 -0.0057 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.1346 -0.0009 -1.0975 -0.3212 90.00 2 -0.0027 0.0002 0.0033 0.0002 90.00 3 0.0000 4.9111 1.5148 2.1420 90.00 4 -0.0001 0.0598 0.0271 0.0290 90.00 5 2135.2918 4301.6057 0.0001 2145.6325 0.04 6 0.0000 -4789.2480 184.3735 -1534.9581 179.97 7 -2829.5898 362.3552 -0.0218 -822.4188 176.90 8 1122.8332 0.0586 -108.3836 338.1694 7.07 9 0.0000 32.4416 11.3759 14.6059 90.00 10 0.0000 0.0135 0.0064 0.0066 90.00 11 2.9679 0.0000 -12.4046 -3.1456 90.00 12 0.0023 0.0000 -0.0036 -0.0005 90.00 13 -1614.4273 -316.0289 0.0117 -643.4815 176.54 14 2511.7456 -0.0037 167.6403 893.1274 2.16 15 -17.2258 -0.0008 96.3394 26.3709 0.80 16 -0.0002 0.0001 0.0006 0.0002 90.00 17 -507.0386 2748.6504 0.0000 747.2039 0.25 18 -0.0016 -2995.1124 9.1029 -995.3370 179.84 19 0.0001 211.0706 98.5087 103.1931 90.00 20 0.0000 0.0106 0.0018 0.0041 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0408 -0.0003 0.0135 2 0.0001 0.0002 0.0000 0.0001 3 3.8415 0.0000 0.0000 1.2805 4 0.0539 0.0000 0.0000 0.0179 5 -0.0005 0.0004 11644.6650 3881.5550 6 -5830.3495 0.0000 0.0001 -1943.4498 7 0.0001 -0.0174 -2931.4977 -977.1717 8 0.0000 1365.0497 -0.3872 454.8875 9 45.3885 0.0000 0.0000 15.1295 10 0.0204 0.0000 0.0000 0.0068 11 0.0000 -8.9639 0.0000 -2.9880 12 0.0000 -0.0020 0.0000 -0.0007 13 0.0002 0.0764 -2502.5468 -834.1567 14 0.0000 3697.1667 -0.0446 1232.3740 15 0.0000 147.8948 -0.0007 49.2980 16 0.0003 0.0003 0.0000 0.0002 17 -0.0097 0.0003 3036.0389 1012.0098 18 -4218.2841 0.0000 0.0051 -1406.0930 19 528.5686 0.0000 -0.0001 176.1895 20 0.0174 0.0000 0.0000 0.0058 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 -0.0003 0.0000 0.0000 0.0003 0.0002 4 0.0000 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 -0.2992 0.2992 0.1995 6 -1.6791 0.0000 0.0000 1.6791 1.1194 7 0.0000 -0.0003 -0.0829 0.0831 0.0554 8 0.0000 -1.5548 0.0000 1.5548 1.0365 9 -0.0012 0.0000 0.0000 0.0012 0.0008 10 0.0000 0.0000 0.0000 0.0000 0.0000 11 0.0000 -0.0001 0.0000 0.0001 0.0001 12 0.0000 0.0000 0.0000 0.0000 0.0000 13 0.0000 -0.0001 -0.0191 0.0192 0.0128 14 0.0000 -2.2183 0.0000 2.2183 1.4788 15 0.0000 -0.0009 0.0000 0.0009 0.0006 16 0.0000 0.0000 0.0000 0.0000 0.0000 17 0.0000 0.0000 -0.1952 0.1952 0.1301 18 -1.0709 0.0000 0.0000 1.0709 0.7139 19 -0.0296 0.0000 0.0000 0.0296 0.0197 20 0.0000 0.0000 0.0000 0.0000 0.0000 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 2.9076 eV 426.42 nm f=0.0000 =0.000 248 ->262 -0.10120 251 ->262 -0.32159 251 ->281 0.17800 251 ->300 -0.10646 251 ->303 -0.11628 252 ->261 0.33430 252 ->282 -0.18459 252 ->302 0.14620 253 ->262 -0.12458 254 ->261 -0.11948 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -686.501670014 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A 2.9076 eV 426.41 nm f=0.0000 =0.000 248 ->261 0.10118 251 ->261 0.32137 251 ->282 -0.17803 251 ->302 0.14100 252 ->262 -0.33451 252 ->281 0.18454 252 ->300 -0.11038 252 ->303 -0.12056 253 ->261 0.12427 254 ->262 0.11936 Excited State 3: Singlet-A 2.9766 eV 416.53 nm f=0.0001 =0.000 246 ->264 0.14413 248 ->263 -0.17676 248 ->283 0.11484 250 ->264 0.19165 250 ->284 -0.12861 250 ->297 0.10530 253 ->263 -0.17680 253 ->283 0.10373 255 ->264 0.20561 255 ->284 -0.11725 256 ->263 -0.17075 Excited State 4: Singlet-A 2.9768 eV 416.50 nm f=0.0000 =0.000 246 ->263 0.14442 248 ->264 -0.17667 248 ->284 0.11459 250 ->263 0.19195 250 ->283 -0.12876 250 ->298 0.11247 253 ->264 -0.17645 253 ->284 0.10363 255 ->263 0.20539 255 ->283 -0.11753 255 ->298 0.10198 256 ->264 -0.17024 Excited State 5: Singlet-A 3.1107 eV 398.58 nm f=0.3609 =0.000 251 ->294 -0.12407 252 ->293 0.12677 257 ->261 -0.19656 257 ->264 0.10925 258 ->263 -0.12370 259 ->262 0.35885 260 ->261 -0.31066 Excited State 6: Singlet-A 3.1366 eV 395.28 nm f=1.4173 =0.000 251 ->291 0.10310 251 ->293 -0.13668 252 ->292 0.10762 252 ->294 0.14122 257 ->262 -0.20967 259 ->261 0.37448 260 ->262 -0.32145 Excited State 7: Singlet-A 3.2193 eV 385.13 nm f=0.0658 =0.000 257 ->264 -0.26486 258 ->263 0.32801 259 ->262 0.11572 260 ->264 0.20361 Excited State 8: Singlet-A 3.2229 eV 384.70 nm f=1.3943 =0.000 255 ->296 0.10172 257 ->263 -0.28163 258 ->264 0.34431 258 ->284 -0.10222 260 ->263 0.20979 Excited State 9: Singlet-A 3.4519 eV 359.18 nm f=0.0008 =0.000 235 ->289 0.11024 236 ->290 0.10388 249 ->290 -0.10038 255 ->264 -0.14259 256 ->263 0.13336 257 ->266 -0.18376 257 ->290 0.18814 257 ->295 0.15518 258 ->265 0.23285 258 ->289 0.20723 258 ->296 0.16993 260 ->266 0.14433 260 ->290 -0.11426 Excited State 10: Singlet-A 3.4540 eV 358.96 nm f=0.0000 =0.000 235 ->290 -0.11127 236 ->289 -0.10292 255 ->263 -0.14117 256 ->264 0.13146 257 ->265 -0.18232 257 ->289 -0.18703 257 ->296 -0.15415 258 ->266 0.23065 258 ->290 -0.21011 258 ->295 -0.17314 260 ->265 0.14273 260 ->289 0.11401 Excited State 11: Singlet-A 3.5725 eV 347.05 nm f=0.0001 =0.000 233 ->293 -0.10502 234 ->292 0.10307 234 ->294 0.12474 249 ->293 -0.10584 257 ->291 0.14485 257 ->293 -0.17242 259 ->267 -0.13108 259 ->292 0.22518 259 ->294 0.26603 260 ->268 -0.11537 260 ->291 0.18595 260 ->293 -0.22008 Excited State 12: Singlet-A 3.5734 eV 346.96 nm f=0.0000 =0.000 233 ->294 0.10529 234 ->291 0.10283 234 ->293 -0.12548 249 ->294 0.10597 257 ->292 0.14524 257 ->294 0.17319 259 ->268 -0.12692 259 ->291 0.22525 259 ->293 -0.26774 260 ->267 -0.11185 260 ->292 0.18706 260 ->294 0.22061 Excited State 13: Singlet-A 3.7237 eV 332.96 nm f=0.0166 =0.000 249 ->264 -0.10883 250 ->290 0.11120 253 ->265 0.11118 255 ->266 -0.27441 256 ->265 0.28093 258 ->263 0.18098 259 ->266 -0.12661 260 ->264 0.16127 Excited State 14: Singlet-A 3.7391 eV 331.59 nm f=2.0406 =0.000 249 ->263 -0.11186 250 ->289 -0.10644 253 ->266 0.10801 255 ->265 -0.27563 256 ->266 0.28496 258 ->264 0.19068 259 ->265 -0.13100 260 ->263 0.16999 Excited State 15: Singlet-A 3.7992 eV 326.34 nm f=0.0012 =0.000 253 ->262 -0.15483 254 ->261 -0.23163 256 ->262 0.23347 258 ->261 0.16467 259 ->267 0.29253 259 ->294 0.10688 260 ->268 0.28008 Excited State 16: Singlet-A 3.8075 eV 325.63 nm f=0.0000 =0.000 253 ->261 0.15388 254 ->262 0.23167 256 ->261 -0.23559 258 ->262 -0.16671 259 ->268 0.29239 259 ->293 -0.10343 260 ->267 0.28078 Excited State 17: Singlet-A 3.8468 eV 322.31 nm f=0.1762 =0.000 249 ->261 0.15108 250 ->262 -0.12140 251 ->292 0.11898 251 ->294 0.11937 252 ->291 0.12135 252 ->293 -0.12528 253 ->267 -0.15489 254 ->268 0.21705 256 ->267 0.19980 258 ->268 -0.13491 259 ->262 0.15739 259 ->270 0.10483 259 ->274 -0.10963 260 ->261 -0.17460 Excited State 18: Singlet-A 3.8510 eV 321.96 nm f=1.0085 =0.000 249 ->262 0.15315 250 ->261 -0.12154 251 ->291 -0.11656 251 ->293 0.11769 252 ->292 -0.11932 252 ->294 -0.12309 253 ->268 0.15481 254 ->267 -0.21741 256 ->268 -0.20206 258 ->267 0.13535 259 ->261 0.15865 260 ->262 -0.17829 Excited State 19: Singlet-A 3.8656 eV 320.73 nm f=0.0337 =0.000 248 ->263 0.10992 249 ->266 0.11891 250 ->264 -0.14595 255 ->264 0.15719 256 ->263 -0.22580 257 ->266 0.10575 258 ->265 -0.21246 258 ->289 0.10043 258 ->296 0.11466 259 ->264 0.15588 260 ->266 -0.19141 Excited State 20: Singlet-A 3.8701 eV 320.36 nm f=0.0000 =0.000 248 ->264 0.10883 249 ->265 0.11976 250 ->263 -0.14670 255 ->263 0.15765 256 ->264 -0.22690 257 ->265 0.10533 258 ->266 -0.21334 258 ->290 -0.10201 258 ->295 -0.11463 259 ->263 0.15806 260 ->265 -0.19267 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 20 LETran= 370. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.77663 -1.77662 -1.77662 -1.77661 -1.65797 Alpha occ. eigenvalues -- -1.65793 -1.65793 -1.65789 -1.59077 -1.59069 Alpha occ. eigenvalues -- -1.59066 -1.59053 -1.59031 -1.59019 -1.59017 Alpha occ. eigenvalues -- -1.59010 -1.48975 -1.48950 -1.48949 -1.48924 Alpha occ. eigenvalues -- -1.40587 -1.40431 -1.40429 -1.40262 -1.33814 Alpha occ. eigenvalues -- -1.33181 -1.33156 -1.32114 -1.30531 -1.29155 Alpha occ. eigenvalues -- -1.29125 -1.27883 -1.25302 -1.24204 -1.24186 Alpha occ. eigenvalues -- -1.22939 -1.22451 -1.21720 -1.21718 -1.21423 Alpha occ. eigenvalues -- -1.21344 -1.21302 -1.21302 -1.21289 -1.21004 Alpha occ. eigenvalues -- -1.20951 -1.20942 -1.20859 -1.16386 -1.16386 Alpha occ. eigenvalues -- -1.16359 -1.16359 -1.08753 -1.08689 -1.08682 Alpha occ. eigenvalues -- -1.08485 -1.08455 -1.08094 -1.08082 -1.07776 Alpha occ. eigenvalues -- -1.06170 -1.05504 -1.05501 -1.04593 -1.02948 Alpha occ. eigenvalues -- -1.01659 -1.01657 -0.99818 -0.99315 -0.97320 Alpha occ. eigenvalues -- -0.97314 -0.95365 -0.94854 -0.93352 -0.93345 Alpha occ. eigenvalues -- -0.92819 -0.92506 -0.92505 -0.92504 -0.92504 Alpha occ. eigenvalues -- -0.92434 -0.92358 -0.92358 -0.92110 -0.88231 Alpha occ. eigenvalues -- -0.88190 -0.88182 -0.88144 -0.88107 -0.88097 Alpha occ. eigenvalues -- -0.88091 -0.88087 -0.84505 -0.84305 -0.84303 Alpha occ. eigenvalues -- -0.84111 -0.81515 -0.81495 -0.81464 -0.81446 Alpha occ. eigenvalues -- -0.75151 -0.75107 -0.75093 -0.75048 -0.72583 Alpha occ. eigenvalues -- -0.72579 -0.72579 -0.72575 -0.71487 -0.71486 Alpha occ. eigenvalues -- -0.71468 -0.71468 -0.70462 -0.70458 -0.70439 Alpha occ. eigenvalues -- -0.70435 -0.69643 -0.69588 -0.69557 -0.69504 Alpha occ. eigenvalues -- -0.63842 -0.63541 -0.63533 -0.63192 -0.61255 Alpha occ. eigenvalues -- -0.61252 -0.61252 -0.61248 -0.61223 -0.61216 Alpha occ. eigenvalues -- -0.61215 -0.61195 -0.61028 -0.60800 -0.60795 Alpha occ. eigenvalues -- -0.60624 -0.59830 -0.59818 -0.59816 -0.59803 Alpha occ. eigenvalues -- -0.59603 -0.59598 -0.59595 -0.59593 -0.57412 Alpha occ. eigenvalues -- -0.57392 -0.57383 -0.57341 -0.56988 -0.56983 Alpha occ. eigenvalues -- -0.56969 -0.56966 -0.56949 -0.56878 -0.56838 Alpha occ. eigenvalues -- -0.56659 -0.56110 -0.55676 -0.55664 -0.55280 Alpha occ. eigenvalues -- -0.53679 -0.53480 -0.53464 -0.53302 -0.52817 Alpha occ. eigenvalues -- -0.52766 -0.52597 -0.52343 -0.52063 -0.51820 Alpha occ. eigenvalues -- -0.51765 -0.51709 -0.50838 -0.50802 -0.50788 Alpha occ. eigenvalues -- -0.50754 -0.49772 -0.49765 -0.49680 -0.49668 Alpha occ. eigenvalues -- -0.49526 -0.49267 -0.49188 -0.48509 -0.47318 Alpha occ. eigenvalues -- -0.47224 -0.47091 -0.47066 -0.47047 -0.46595 Alpha occ. eigenvalues -- -0.46564 -0.46528 -0.45780 -0.45368 -0.45315 Alpha occ. eigenvalues -- -0.45051 -0.44972 -0.44952 -0.44931 -0.44918 Alpha occ. eigenvalues -- -0.44887 -0.44862 -0.44820 -0.44688 -0.44528 Alpha occ. eigenvalues -- -0.44500 -0.44496 -0.44479 -0.44364 -0.44359 Alpha occ. eigenvalues -- -0.44322 -0.44203 -0.44082 -0.44001 -0.43698 Alpha occ. eigenvalues -- -0.43648 -0.42269 -0.42193 -0.42124 -0.42101 Alpha occ. eigenvalues -- -0.40311 -0.40254 -0.39529 -0.39495 -0.37294 Alpha occ. eigenvalues -- -0.37293 -0.36908 -0.36907 -0.36398 -0.36368 Alpha occ. eigenvalues -- -0.36336 -0.36307 -0.33566 -0.33538 -0.33452 Alpha occ. eigenvalues -- -0.33394 -0.32653 -0.32593 -0.32571 -0.32565 Alpha occ. eigenvalues -- -0.32554 -0.32508 -0.32496 -0.32496 -0.32466 Alpha occ. eigenvalues -- -0.32410 -0.31817 -0.31532 -0.30913 -0.30853 Alpha occ. eigenvalues -- -0.30761 -0.30760 -0.29291 -0.28947 -0.28333 Alpha occ. eigenvalues -- -0.27875 -0.27112 -0.26784 -0.26542 -0.26402 Alpha virt. eigenvalues -- -0.02281 -0.02280 -0.01982 -0.01981 -0.00711 Alpha virt. eigenvalues -- -0.00710 -0.00436 -0.00435 0.01338 0.01363 Alpha virt. eigenvalues -- 0.01375 0.01403 0.02191 0.02199 0.02212 Alpha virt. eigenvalues -- 0.02232 0.02238 0.02257 0.02262 0.02265 Alpha virt. eigenvalues -- 0.02736 0.02739 0.02790 0.02791 0.02942 Alpha virt. eigenvalues -- 0.02947 0.02951 0.02957 0.03485 0.03500 Alpha virt. eigenvalues -- 0.04089 0.04093 0.04887 0.04889 0.05547 Alpha virt. eigenvalues -- 0.05570 0.06846 0.06910 0.07022 0.07095 Alpha virt. eigenvalues -- 0.07189 0.07191 0.07219 0.07574 0.07695 Alpha virt. eigenvalues -- 0.08256 0.08307 0.08576 0.08864 0.08871 Alpha virt. eigenvalues -- 0.08999 0.09025 0.09060 0.09254 0.09290 Alpha virt. eigenvalues -- 0.09307 0.09843 0.09925 0.09950 0.09981 Alpha virt. eigenvalues -- 0.10170 0.10452 0.10477 0.10642 0.10688 Alpha virt. eigenvalues -- 0.10695 0.10717 0.11255 0.11321 0.11412 Alpha virt. eigenvalues -- 0.11473 0.11535 0.11596 0.11726 0.11769 Alpha virt. eigenvalues -- 0.12072 0.12073 0.12131 0.12152 0.12191 Alpha virt. eigenvalues -- 0.12201 0.12310 0.12328 0.12360 0.12425 Alpha virt. eigenvalues -- 0.12446 0.12509 0.12628 0.13109 0.13223 Alpha virt. eigenvalues -- 0.13325 0.13388 0.13492 0.13504 0.13517 Alpha virt. eigenvalues -- 0.13526 0.13676 0.13687 0.13712 0.13757 Alpha virt. eigenvalues -- 0.14124 0.14133 0.14276 0.14279 0.14880 Alpha virt. eigenvalues -- 0.14892 0.14894 0.14913 0.14941 0.14949 Alpha virt. eigenvalues -- 0.14966 0.14968 0.15047 0.15188 0.15194 Alpha virt. eigenvalues -- 0.15359 0.16781 0.16985 0.17018 0.17241 Alpha virt. eigenvalues -- 0.18078 0.18216 0.18223 0.18320 0.19328 Alpha virt. eigenvalues -- 0.19329 0.19329 0.19330 0.19396 0.19401 Alpha virt. eigenvalues -- 0.19401 0.19407 0.20318 0.20319 0.20324 Alpha virt. eigenvalues -- 0.20324 0.20429 0.20429 0.20431 0.20431 Alpha virt. eigenvalues -- 0.21199 0.21224 0.21226 0.21259 0.21476 Alpha virt. eigenvalues -- 0.21488 0.21488 0.21494 0.21513 0.21513 Alpha virt. eigenvalues -- 0.21513 0.21513 0.21850 0.21934 0.21965 Alpha virt. eigenvalues -- 0.22053 0.23915 0.24005 0.24005 0.24089 Alpha virt. eigenvalues -- 0.26560 0.26571 0.26602 0.26613 0.27621 Alpha virt. eigenvalues -- 0.27631 0.27631 0.27640 0.30808 0.30821 Alpha virt. eigenvalues -- 0.30821 0.30832 0.31039 0.31046 0.31047 Alpha virt. eigenvalues -- 0.31064 0.31114 0.31168 0.31173 0.31226 Alpha virt. eigenvalues -- 0.31478 0.31494 0.31518 0.31527 0.33624 Alpha virt. eigenvalues -- 0.33630 0.33639 0.33645 0.34477 0.34477 Alpha virt. eigenvalues -- 0.34485 0.34485 0.35140 0.35197 0.35198 Alpha virt. eigenvalues -- 0.35282 0.36057 0.36220 0.36224 0.36339 Alpha virt. eigenvalues -- 0.36879 0.36879 0.36881 0.36881 0.37661 Alpha virt. eigenvalues -- 0.37970 0.37972 0.38735 0.38979 0.39840 Alpha virt. eigenvalues -- 0.39841 0.40279 0.40422 0.40474 0.40478 Alpha virt. eigenvalues -- 0.40493 0.40722 0.40766 0.40767 0.40859 Alpha virt. eigenvalues -- 0.41856 0.41937 0.41938 0.41995 0.44839 Alpha virt. eigenvalues -- 0.44877 0.44879 0.44920 0.45853 0.45856 Alpha virt. eigenvalues -- 0.45857 0.45861 0.45957 0.45978 0.45978 Alpha virt. eigenvalues -- 0.46004 0.46189 0.46198 0.46199 0.46204 Alpha virt. eigenvalues -- 0.46689 0.46695 0.46730 0.46733 0.49390 Alpha virt. eigenvalues -- 0.49497 0.49498 0.49602 0.51148 0.51160 Alpha virt. eigenvalues -- 0.51164 0.51175 0.52841 0.52852 0.52865 Alpha virt. eigenvalues -- 0.52876 0.60369 0.60375 0.60449 0.60455 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.038244 2 C -0.030577 3 C -0.008801 4 C 0.014738 5 C -0.040821 6 C 0.053857 7 H 0.035451 8 H 0.035128 9 H 0.038681 10 C 0.063742 11 C 0.013082 12 C -0.042340 13 C -0.007348 14 C -0.032151 15 H 0.033347 16 C -0.031953 17 C -0.040056 18 H 0.031418 19 H 0.034108 20 H 0.030260 21 C 0.013190 22 C -0.042371 23 C -0.007382 24 C -0.032062 25 H 0.033348 26 C -0.031774 27 C -0.040059 28 H 0.031430 29 H 0.034198 30 H 0.030284 31 C 0.014302 32 C -0.007886 33 C -0.039873 34 C -0.030866 35 C 0.052982 36 H 0.038728 37 C -0.036830 38 H 0.035152 39 C -0.043121 40 H 0.035829 41 C -0.041620 42 C -0.038112 43 C -0.039011 44 C -0.036829 45 C -0.030865 46 C -0.007886 47 C 0.014303 48 C -0.039874 49 C 0.052982 50 H 0.035829 51 H 0.035152 52 H 0.038728 53 C 0.063743 54 C 0.013191 55 C -0.042371 56 C -0.007381 57 C -0.032062 58 H 0.033348 59 C -0.031774 60 C -0.040059 61 H 0.031430 62 H 0.034198 63 H 0.030284 64 C 0.013083 65 C -0.042340 66 C -0.007348 67 C -0.032151 68 H 0.033347 69 C -0.031953 70 C -0.040057 71 H 0.031418 72 H 0.034108 73 H 0.030260 74 C 0.014739 75 C -0.008801 76 C -0.040820 77 C -0.030577 78 C 0.053857 79 H 0.038680 80 C -0.038245 81 H 0.035128 82 C -0.041619 83 H 0.035451 84 C -0.043122 85 C -0.039011 86 C -0.038112 87 C -0.038241 88 C -0.030578 89 C -0.008800 90 C 0.014735 91 C -0.040819 92 C 0.053854 93 H 0.035451 94 H 0.035128 95 H 0.038680 96 C 0.063742 97 C 0.013083 98 C -0.042339 99 C -0.007347 100 C -0.032151 101 H 0.033347 102 C -0.031953 103 C -0.040056 104 H 0.031417 105 H 0.034108 106 H 0.030260 107 C 0.013188 108 C -0.042372 109 C -0.007382 110 C -0.032063 111 H 0.033349 112 C -0.031775 113 C -0.040059 114 H 0.031431 115 H 0.034199 116 H 0.030285 117 C 0.014302 118 C -0.007886 119 C -0.039873 120 C -0.030863 121 C 0.052986 122 H 0.038728 123 C -0.036828 124 H 0.035151 125 C -0.043120 126 H 0.035827 127 C -0.041621 128 C -0.038113 129 C -0.039013 130 C -0.036829 131 C -0.030864 132 C -0.007886 133 C 0.014302 134 C -0.039872 135 C 0.052986 136 H 0.035828 137 H 0.035151 138 H 0.038728 139 C 0.063742 140 C 0.013188 141 C -0.042371 142 C -0.007382 143 C -0.032062 144 H 0.033349 145 C -0.031774 146 C -0.040059 147 H 0.031431 148 H 0.034199 149 H 0.030285 150 C 0.013082 151 C -0.042339 152 C -0.007347 153 C -0.032151 154 H 0.033347 155 C -0.031953 156 C -0.040057 157 H 0.031418 158 H 0.034108 159 H 0.030260 160 C 0.014735 161 C -0.008800 162 C -0.040819 163 C -0.030578 164 C 0.053855 165 H 0.038680 166 C -0.038241 167 H 0.035127 168 C -0.041621 169 H 0.035451 170 C -0.043120 171 C -0.039013 172 C -0.038113 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002794 2 C 0.004551 3 C -0.008801 4 C 0.014738 5 C -0.002140 6 C 0.053857 10 C 0.063742 11 C 0.013082 12 C -0.008993 13 C -0.007348 14 C -0.000733 16 C 0.002155 17 C -0.009796 21 C 0.013190 22 C -0.009022 23 C -0.007382 24 C -0.000632 26 C 0.002425 27 C -0.009774 31 C 0.014302 32 C -0.007886 33 C -0.001145 34 C 0.004286 35 C 0.052982 37 C -0.001001 39 C -0.043121 41 C -0.041620 42 C -0.038112 43 C -0.039011 44 C -0.001000 45 C 0.004286 46 C -0.007886 47 C 0.014303 48 C -0.001146 49 C 0.052982 53 C 0.063743 54 C 0.013191 55 C -0.009023 56 C -0.007381 57 C -0.000632 59 C 0.002425 60 C -0.009775 64 C 0.013083 65 C -0.008994 66 C -0.007348 67 C -0.000733 69 C 0.002154 70 C -0.009797 74 C 0.014739 75 C -0.008801 76 C -0.002139 77 C 0.004551 78 C 0.053857 80 C -0.002794 82 C -0.041619 84 C -0.043122 85 C -0.039011 86 C -0.038112 87 C -0.002790 88 C 0.004550 89 C -0.008800 90 C 0.014735 91 C -0.002139 92 C 0.053854 96 C 0.063742 97 C 0.013083 98 C -0.008993 99 C -0.007347 100 C -0.000733 102 C 0.002155 103 C -0.009797 107 C 0.013188 108 C -0.009022 109 C -0.007382 110 C -0.000632 112 C 0.002424 113 C -0.009773 117 C 0.014302 118 C -0.007886 119 C -0.001145 120 C 0.004287 121 C 0.052986 123 C -0.001001 125 C -0.043120 127 C -0.041621 128 C -0.038113 129 C -0.039013 130 C -0.001001 131 C 0.004287 132 C -0.007886 133 C 0.014302 134 C -0.001144 135 C 0.052986 139 C 0.063742 140 C 0.013188 141 C -0.009022 142 C -0.007382 143 C -0.000632 145 C 0.002425 146 C -0.009774 150 C 0.013082 151 C -0.008992 152 C -0.007347 153 C -0.000733 155 C 0.002156 156 C -0.009797 160 C 0.014735 161 C -0.008800 162 C -0.002139 163 C 0.004550 164 C 0.053855 166 C -0.002790 168 C -0.041621 170 C -0.043120 171 C -0.039013 172 C -0.038113 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0001 Z= 0.0000 Tot= 0.0003 N-N= 7.778857101399D+03 E-N= 0.000000000000D+00 KE=-1.653468099317D+04 1\1\GINC-COMPUTE-6-26\SP\RZINDO\STO-3G\C116H56\ROOT\26-Feb-2016\0\\# r zindo=(nstates=20)\\jl2-42\\0,1\C,0,-8.013842,3.921427,-1.31288\C,0,-8 .018968,5.317523,-1.404633\C,0,-7.514567,6.059918,-0.349732\C,0,-6.997 981,5.409143,0.811385\C,0,-6.992267,4.032283,0.904087\C,0,-7.508264,3. 27731,-0.174694\H,0,-8.411391,3.321174,-2.145432\H,0,-8.417355,5.81247 3,-2.301913\H,0,-6.595804,3.52116,1.793948\C,0,-6.50989,6.440895,1.811 598\C,0,-6.798779,7.752672,1.106119\C,0,-6.568389,9.048336,1.529171\C, 0,-7.392156,7.503316,-0.168376\C,0,-6.929112,10.107289,0.68161\H,0,-6. 11152,9.252357,2.508361\C,0,-7.745056,8.554407,-0.998363\C,0,-7.50733, 9.864667,-0.560377\H,0,-6.748849,11.142051,1.009271\H,0,-8.201487,8.36 8206,-1.980737\H,0,-7.782551,10.708301,-1.210731\C,0,-7.197405,6.32993 8,3.15949\C,0,-8.542396,6.404267,3.469714\C,0,-6.229137,6.119672,4.187 55\C,0,-8.9322,6.268857,4.8112\H,0,-9.296986,6.565503,2.686295\C,0,-6. 622755,5.987082,5.508794\C,0,-7.988986,6.063858,5.81321\H,0,-10.000588 ,6.325855,5.067839\H,0,-5.881751,5.82426,6.304081\H,0,-8.314517,5.9594 71,6.858941\C,0,-5.044687,6.27165,2.16898\C,0,-4.903412,6.083885,3.577 279\C,0,-3.938264,6.280415,1.344343\C,0,-3.650053,5.907032,4.139611\C, 0,-2.659987,6.099616,1.92174\H,0,-4.036454,6.423515,0.258033\C,0,-2.52 6856,5.915569,3.305401\H,0,-3.534419,5.760861,5.223166\C,0,-1.521275,6 .103875,1.098817\H,0,-1.525885,5.774719,3.741039\C,0,-7.510495,1.87426 ,-0.099718\C,0,-7.511649,0.674128,-0.035816\C,0,-0.547133,6.105959,0.3 94878\C,0,-2.527009,-5.915594,-3.305448\C,0,-3.650218,-5.907049,-4.139 637\C,0,-4.903571,-6.083864,-3.577282\C,0,-5.044828,-6.271591,-2.16898 \C,0,-3.938394,-6.280355,-1.344358\C,0,-2.66012,-6.099603,-1.921781\H, 0,-1.52604,-5.774783,-3.741103\H,0,-3.534601,-5.760907,-5.223198\H,0,- 4.036575,-6.423423,-0.258043\C,0,-6.510028,-6.440806,-1.811574\C,0,-7. 197556,-6.329881,-3.159455\C,0,-8.542549,-6.404204,-3.469655\C,0,-6.22 9303,-6.119648,-4.187534\C,0,-8.932373,-6.268821,-4.811137\H,0,-9.2971 3,-6.565404,-2.686222\C,0,-6.622936,-5.987086,-5.508773\C,0,-7.989172, -6.063861,-5.813166\H,0,-10.000765,-6.325815,-5.067755\H,0,-5.881943,- 5.824284,-6.304075\H,0,-8.314716,-5.959499,-6.858896\C,0,-6.798901,-7. 752563,-1.106057\C,0,-6.568552,-9.048237,-1.529096\C,0,-7.392196,-7.50 3171,0.168469\C,0,-6.929233,-10.10717,-0.681489\H,0,-6.111742,-9.25228 5,-2.508309\C,0,-7.745057,-8.55424,0.998501\C,0,-7.507371,-9.864514,0. 560529\H,0,-6.748999,-11.14194,-1.00914\H,0,-8.201428,-8.368014,1.9808 98\H,0,-7.782561,-10.70813,1.21092\C,0,-6.998078,-5.409028,-0.811374\C ,0,-7.514593,-6.059769,0.34979\C,0,-6.992375,-4.032173,-0.904116\C,0,- 8.018926,-5.317348,1.404705\C,0,-7.508318,-3.277173,0.174664\H,0,-6.59 597,-3.521074,-1.794016\C,0,-8.013814,-3.921256,1.312908\H,0,-8.417247 ,-5.812274,2.302028\C,0,-7.510514,-1.874126,0.099671\H,0,-8.411295,-3. 320975,2.145473\C,0,-1.521397,-6.103869,-1.098872\C,0,-0.54721,-6.1059 78,-0.394996\C,0,-7.511661,-0.673996,0.035745\C,0,8.012998,3.921199,1. 313159\C,0,8.018259,5.317278,1.405062\C,0,7.514222,6.059842,0.350107\C ,0,6.997878,5.409262,-0.811224\C,0,6.992066,4.032412,-0.904087\C,0,7.5 07672,3.277257,0.174758\H,0,8.410242,3.320815,2.145761\H,0,8.416451,5. 812083,2.302508\H,0,6.595815,3.521431,-1.794125\C,0,6.510093,6.441202, -1.811411\C,0,6.798938,7.752851,-1.105692\C,0,6.56879,9.048592,-1.5286 37\C,0,7.391991,7.50327,0.168907\C,0,6.929419,10.107397,-0.680857\H,0, 6.112183,9.252785,-2.507914\C,0,7.744803,8.554215,0.999109\C,0,7.50731 1,9.864554,0.561237\H,0,6.749346,11.14222,-1.008429\H,0,8.200979,8.367 841,1.981567\H,0,7.782463,10.708076,1.211764\C,0,7.197804,6.330375,-3. 159208\C,0,8.542855,6.404647,-3.469217\C,0,6.229675,6.120332,-4.187454 \C,0,8.932857,6.269403,-4.810669\H,0,9.297338,6.565712,-2.685658\C,0,6 .623489,5.987903,-5.508661\C,0,7.989778,6.064624,-5.812858\H,0,10.0012 9,6.326357,-5.067137\H,0,5.882595,5.825249,-6.304086\H,0,8.315461,5.96 0369,-6.858556\C,0,5.044921,6.272094,-2.169044\C,0,4.903849,6.084546,- 3.57739\C,0,3.938384,6.280759,-1.344569\C,0,3.65057,5.907819,-4.139922 \C,0,2.660195,6.100082,-1.922184\H,0,4.036414,6.4237,-0.258225\C,0,2.5 27261,5.91626,-3.305875\H,0,3.535084,5.761817,-5.223514\C,0,1.521403,6 .10414,-1.09939\H,0,1.526351,5.775493,-3.741675\C,0,7.509777,1.874204, 0.099695\C,0,7.510876,0.674065,0.035851\C,0,0.547208,6.106064,-0.39552 6\C,0,2.527144,-5.916454,3.305773\C,0,3.650433,-5.908056,4.139852\C,0, 4.90373,-6.084721,3.577335\C,0,5.04484,-6.272176,2.168978\C,0,3.938324 ,-6.280792,1.344474\C,0,2.660119,-6.100176,1.922067\H,0,1.52622,-5.775 747,3.741561\H,0,3.534916,-5.762145,5.223453\H,0,4.036382,-6.423648,0. 258122\C,0,6.510019,-6.441256,1.811372\C,0,7.1977,-6.330494,3.159196\C ,0,8.542745,-6.404748,3.469232\C,0,6.229542,-6.120524,4.18743\C,0,8.93 2712,-6.269571,4.810701\H,0,9.29725,-6.565747,2.685681\C,0,6.623322,-5 .988165,5.508654\C,0,7.989604,-6.064871,5.812878\H,0,10.00114,-6.32651 6,5.067193\H,0,5.882404,-5.825584,6.304071\H,0,8.31526,-5.960678,6.858 591\C,0,6.798897,-7.752896,1.105629\C,0,6.568709,-9.04865,1.528519\C,0 ,7.392005,-7.503278,-0.168941\C,0,6.929367,-10.10743,0.68072\H,0,6.112 045,-9.252872,2.507763\C,0,7.744843,-8.5542,-0.999164\C,0,7.507321,-9. 864552,-0.561341\H,0,6.749256,-11.142261,1.008246\H,0,8.201065,-8.3677 98,-1.981596\H,0,7.782489,-10.708056,-1.211886\C,0,6.997857,-5.409295, 0.811239\C,0,7.51425,-6.059842,-0.350088\C,0,6.992037,-4.032446,0.9041 39\C,0,8.018331,-5.317243,-1.405\C,0,7.507712,-3.277261,-0.174649\H,0, 6.595716,-3.521494,1.794161\C,0,8.013074,-3.921168,-1.313052\H,0,8.416 551,-5.812025,-2.302447\C,0,7.509784,-1.87421,-0.099568\H,0,8.410338,- 3.320755,-2.145624\C,0,1.521342,-6.104216,1.09925\C,0,0.547141,-6.1061 12,0.395394\C,0,7.510887,-0.674073,-0.03568\\Version=ES64L-G09RevD.01\ State=1-A\HF=-686.6085221\RMSD=7.670e-09\PG=C01 [X(C116H56)]\\@ The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 5 minutes 25.4 seconds. File lengths (MBytes): RWF= 2455 Int= 0 D2E= 0 Chk= 282 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 26 16:48:15 2016.