Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567341/Gau-27444.inp" -scrdir="/scratch/webmo-5066/567341/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27445. 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. 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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: EM64L-G09RevD.01 24-Apr-2013 24-May-2016 ****************************************** %mem=20GB %NProcShared=12 Will use up to 12 processors via shared memory. %CHK=output.chk ---------------------------------------------------------------------- #N TD(NStates=10) B3LYP/6-31G(d) SCRF=(PCM,Solvent=Tetrahydrofuran) Em piricalDispersion=GD3 Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,70=2201,72=20,74=-5,124=31/1,2,8,3; 4//1; 5/5=2,38=5,53=20/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ------------ TPE-RNO-2_UV ------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 22 B22 21 A21 20 D20 0 C 19 B23 18 A22 17 D21 0 H 24 B24 19 A23 18 D22 0 H 23 B25 22 A24 21 D23 0 H 22 B26 21 A25 20 D24 0 H 21 B27 20 A26 19 D25 0 H 20 B28 19 A27 18 D26 0 C 18 B29 17 A28 16 D27 0 C 30 B30 18 A29 17 D28 0 C 31 B31 30 A30 18 D29 0 C 32 B32 31 A31 30 D30 0 C 33 B33 32 A32 31 D31 0 C 30 B34 18 A33 17 D32 0 H 35 B35 30 A34 18 D33 0 H 34 B36 33 A35 32 D34 0 H 33 B37 32 A36 31 D35 0 H 32 B38 31 A37 30 D36 0 H 31 B39 30 A38 18 D37 0 C 17 B40 16 A39 15 D38 0 C 41 B41 17 A40 16 D39 0 C 42 B42 41 A41 17 D40 0 C 43 B43 42 A42 41 D41 0 C 44 B44 43 A43 42 D42 0 C 41 B45 17 A44 16 D43 0 H 46 B46 41 A45 17 D44 0 H 45 B47 44 A46 43 D45 0 H 44 B48 43 A47 42 D46 0 H 43 B49 42 A48 41 D47 0 H 42 B50 41 A49 17 D48 0 C 16 B51 15 A50 14 D49 0 C 13 B52 12 A51 11 D50 0 H 53 B53 13 A52 12 D51 0 H 52 B54 16 A53 15 D52 0 H 15 B55 14 A54 13 D53 0 H 14 B56 13 A55 12 D54 0 C 8 B57 7 A56 6 D55 0 H 58 B58 8 A57 7 D56 0 H 11 B59 10 A58 9 D57 0 H 10 B60 9 A59 8 D58 0 C 9 B61 8 A60 7 D59 0 O 62 B62 9 A61 8 D60 0 C 63 B63 62 A62 9 D61 0 N 64 B64 63 A63 62 D62 0 N 62 B65 9 A64 8 D63 0 N 64 B66 63 A65 62 D64 0 H 67 B67 64 A66 63 D65 0 C 67 B68 64 A67 63 D66 0 C 69 B69 67 A68 64 D67 0 C 70 B70 69 A69 67 D68 0 C 71 B71 70 A70 69 D69 0 C 72 B72 71 A71 70 D70 0 C 69 B73 67 A72 64 D71 0 H 74 B74 69 A73 67 D72 0 H 73 B75 72 A74 71 D73 0 H 72 B76 71 A75 70 D74 0 H 71 B77 70 A76 69 D75 0 H 70 B78 69 A77 67 D76 0 C 7 B79 6 A78 5 D77 0 C 80 B80 7 A79 6 D78 0 O 81 B81 80 A80 7 D79 0 C 6 B82 5 A81 4 D80 0 C 3 B83 2 A82 1 D81 0 H 84 B84 3 A83 2 D82 0 C 81 B85 80 A84 7 D83 0 C 86 B86 81 A85 80 D84 0 C 87 B87 86 A86 81 D85 0 C 80 B88 7 A87 6 D86 0 H 89 B89 80 A88 7 D87 0 H 88 B90 87 A89 86 D88 0 N 87 B91 86 A90 81 D89 0 C 92 B92 87 A91 86 D90 0 H 93 B93 92 A92 87 D91 0 H 93 B94 92 A93 87 D92 0 C 93 B95 92 A94 87 D93 0 H 96 B96 93 A95 92 D94 0 H 96 B97 93 A96 92 D95 0 H 96 B98 93 A97 92 D96 0 C 92 B99 87 A98 86 D97 0 H 100 B100 92 A99 87 D98 0 H 100 B101 92 A100 87 D99 0 C 100 B102 92 A101 87 D100 0 H 103 B103 100 A102 92 D101 0 H 103 B104 100 A103 92 D102 0 H 103 B105 100 A104 92 D103 0 H 86 B106 81 A105 80 D104 0 H 5 B107 4 A106 3 D105 0 H 4 B108 3 A107 2 D106 0 C 2 B109 1 A108 3 D107 0 H 110 B110 2 A109 1 D108 0 H 110 B111 2 A110 1 D109 0 C 110 B112 2 A111 1 D110 0 H 113 B113 110 A112 2 D111 0 H 113 B114 110 A113 2 D112 0 H 113 B115 110 A114 2 D113 0 H 1 B116 2 A115 3 D114 0 H 1 B117 2 A116 3 D115 0 C 1 B118 2 A117 3 D116 0 H 119 B119 1 A118 2 D117 0 H 119 B120 1 A119 2 D118 0 H 119 B121 1 A120 2 D119 0 Variables: B1 1.48297 B2 1.36021 B3 1.4409 B4 1.36826 B5 1.4226 B6 1.40588 B7 1.49112 B8 1.41385 B9 1.40576 B10 1.38805 B11 1.40536 B12 1.47959 B13 1.4062 B14 1.3907 B15 1.40541 B16 1.48964 B17 1.36539 B18 1.49084 B19 1.40531 B20 1.394 B21 1.39765 B22 1.3975 B23 1.4054 B24 1.08639 B25 1.08673 B26 1.08658 B27 1.08674 B28 1.08556 B29 1.49149 B30 1.4054 B31 1.39455 B32 1.39766 B33 1.39758 B34 1.40522 B35 1.08564 B36 1.08684 B37 1.08663 B38 1.08676 B39 1.08634 B40 1.49178 B41 1.40541 B42 1.3946 B43 1.3974 B44 1.39771 B45 1.40509 B46 1.08551 B47 1.08672 B48 1.08657 B49 1.08677 B50 1.08647 B51 1.40533 B52 1.40647 B53 1.08624 B54 1.08513 B55 1.08598 B56 1.08624 B57 1.39436 B58 1.08549 B59 1.08521 B60 1.08446 B61 1.45428 B62 1.38572 B63 1.35342 B64 1.31257 B65 1.298 B66 1.35283 B67 1.01252 B68 1.41248 B69 1.40287 B70 1.39572 B71 1.3957 B72 1.39729 B73 1.40395 B74 1.0872 B75 1.08626 B76 1.08575 B77 1.08648 B78 1.08187 B79 1.40538 B80 1.42421 B81 1.36144 B82 1.42421 B83 1.42007 B84 1.0803 B85 1.37866 B86 1.4191 B87 1.44089 B88 1.42342 B89 1.0846 B90 1.08094 B91 1.35875 B92 1.47226 B93 1.0923 B94 1.09418 B95 1.53305 B96 1.0938 B97 1.09441 B98 1.0952 B99 1.47323 B100 1.09385 B101 1.09221 B102 1.5325 B103 1.09526 B104 1.09449 B105 1.09381 B106 1.08041 B107 1.08457 B108 1.08046 B109 1.4704 B110 1.09278 B111 1.08873 B112 1.53221 B113 1.09502 B114 1.09459 B115 1.09518 B116 1.09503 B117 1.09804 B118 1.52585 B119 1.09461 B120 1.09388 B121 1.09434 A1 119.10646 A2 120.97492 A3 121.50395 A4 121.85686 A5 124.60538 A6 120.34907 A7 122.38628 A8 118.4449 A9 121.08637 A10 121.12771 A11 121.52937 A12 120.97987 A13 120.9451 A14 121.11736 A15 120.65696 A16 122.36215 A17 122.52065 A18 121.11444 A19 120.78757 A20 120.20151 A21 119.59655 A22 120.41616 A23 119.22819 A24 120.11888 A25 120.20443 A26 119.67968 A27 119.1441 A28 122.38706 A29 120.46087 A30 120.80302 A31 120.16899 A32 119.58499 A33 121.09369 A34 119.11222 A35 120.12564 A36 120.19484 A37 119.71271 A38 119.20659 A39 114.95663 A40 120.41382 A41 120.82922 A42 120.14383 A43 119.58938 A44 121.12983 A45 119.12096 A46 120.11457 A47 120.20606 A48 119.73641 A49 119.22102 A50 117.87177 A51 121.07702 A52 119.77063 A53 119.20675 A54 119.59042 A55 119.80041 A56 117.88964 A57 118.36495 A58 119.07738 A59 119.33131 A60 121.83526 A61 117.96414 A62 102.63851 A63 113.02014 A64 130.92956 A65 120.67128 A66 112.98098 A67 129.91637 A68 123.17944 A69 119.48786 A70 121.08398 A71 119.16784 A72 117.20143 A73 119.7356 A74 120.30016 A75 120.42142 A76 118.85439 A77 120.66241 A78 119.28333 A79 119.24732 A80 120.59172 A81 116.11479 A82 121.8892 A83 122.36785 A84 123.04145 A85 120.23895 A86 117.26577 A87 124.5815 A88 118.60294 A89 120.17488 A90 121.55507 A91 120.99768 A92 107.0394 A93 108.81812 A94 113.75526 A95 110.97015 A96 111.37724 A97 109.71999 A98 121.52709 A99 109.04017 A100 106.85767 A101 113.78979 A102 109.74117 A103 111.38913 A104 110.98256 A105 117.42825 A106 119.5217 A107 120.28208 A108 119.63888 A109 108.60471 A110 108.16032 A111 112.98766 A112 110.73042 A113 111.25244 A114 110.01582 A115 107.90212 A116 108.71822 A117 115.60507 A118 107.5949 A119 112.69259 A120 112.16346 D1 5.82816 D2 179.0442 D3 0.1227 D4 178.96941 D5 1.64144 D6 -91.72136 D7 179.49014 D8 0.21789 D9 -0.23264 D10 -179.72783 D11 34.73176 D12 179.96357 D13 -1.06585 D14 179.65802 D15 134.30172 D16 168.1313 D17 -48.62994 D18 -178.9809 D19 -0.03331 D20 0.59473 D21 133.50397 D22 -0.95198 D23 179.76462 D24 -179.83159 D25 179.75059 D26 1.2446 D27 -12.00946 D28 132.91876 D29 179.89168 D30 -1.10397 D31 -0.12274 D32 -49.03644 D33 0.79694 D34 -179.00902 D35 -179.54612 D36 179.14764 D37 -0.60934 D38 -45.44821 D39 -46.67083 D40 179.32527 D41 -1.00493 D42 -0.05436 D43 131.046 D44 1.37565 D45 -179.23281 D46 -179.66523 D47 179.13833 D48 -1.1334 D49 1.8447 D50 -145.07257 D51 2.47502 D52 178.32511 D53 -179.94376 D54 1.60863 D55 87.7797 D56 -1.14421 D57 178.33764 D58 179.85495 D59 -0.37146 D60 -178.65275 D61 179.83676 D62 -0.10497 D63 1.29746 D64 178.94059 D65 -172.72787 D66 1.8366 D67 21.79672 D68 179.25354 D69 -0.72581 D70 -0.03186 D71 -159.8335 D72 1.54806 D73 -179.79636 D74 -179.81045 D75 179.88259 D76 0.00119 D77 179.88897 D78 1.68868 D79 -0.83122 D80 0.42361 D81 -174.27853 D82 2.02341 D83 179.30678 D84 -0.73508 D85 0.99595 D86 -179.32994 D87 1.19576 D88 179.09847 D89 -178.48686 D90 -3.11098 D91 159.04774 D92 44.78436 D93 -79.26456 D94 -62.74083 D95 57.77643 D96 177.67041 D97 -176.58137 D98 -45.98301 D99 -160.1519 D100 78.36209 D101 -178.43513 D102 -58.5374 D103 61.95265 D104 179.33371 D105 179.99602 D106 -1.29069 D107 -168.58103 D108 -148.01383 D109 -34.10062 D110 88.22964 D111 -60.90293 D112 59.2486 D113 179.40809 D114 -56.26673 D115 59.73315 D116 -177.26659 D117 179.4198 D118 -62.17644 D119 61.27005 Stoichiometry C61H54N5O2(1+) Framework group C1[X(C61H54N5O2)] Deg. of freedom 360 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 3.863711 -3.370744 -5.597383 2 7 0 4.148760 -3.856149 -4.225399 3 6 0 3.767768 -3.097480 -3.162649 4 6 0 2.987204 -1.900555 -3.347790 5 6 0 2.581758 -1.139866 -2.285196 6 6 0 2.909719 -1.486556 -0.945033 7 6 0 2.541880 -0.737408 0.186324 8 6 0 1.721018 0.498476 0.037301 9 6 0 2.300841 1.779685 -0.108614 10 6 0 1.448240 2.887885 -0.254013 11 6 0 0.068529 2.735961 -0.250733 12 6 0 -0.522516 1.469079 -0.106858 13 6 0 -1.991966 1.296192 -0.108084 14 6 0 -2.815419 2.106240 -0.910050 15 6 0 -4.196463 1.942612 -0.911208 16 6 0 -4.810842 0.949542 -0.129214 17 6 0 -6.291716 0.788242 -0.132423 18 6 0 -6.893691 -0.432510 -0.240526 19 6 0 -8.349159 -0.633604 0.012038 20 6 0 -8.963678 -0.119541 1.166589 21 6 0 -10.320738 -0.329654 1.406333 22 6 0 -11.091122 -1.057869 0.495482 23 6 0 -10.489976 -1.584712 -0.650848 24 6 0 -9.129757 -1.384038 -0.883877 25 1 0 -8.663578 -1.803094 -1.771184 26 1 0 -11.080140 -2.155519 -1.362801 27 1 0 -12.149504 -1.219345 0.680950 28 1 0 -10.776635 0.072598 2.307085 29 1 0 -8.368293 0.449991 1.873399 30 6 0 -6.142283 -1.662692 -0.623388 31 6 0 -6.305143 -2.852952 0.105925 32 6 0 -5.607870 -4.007907 -0.247146 33 6 0 -4.751010 -4.001162 -1.351316 34 6 0 -4.599733 -2.830889 -2.100178 35 6 0 -5.289402 -1.674050 -1.740132 36 1 0 -5.169578 -0.765693 -2.322486 37 1 0 -3.948158 -2.820274 -2.969980 38 1 0 -4.213137 -4.902900 -1.631200 39 1 0 -5.736673 -4.914826 0.337616 40 1 0 -6.977821 -2.864186 0.958873 41 6 0 -7.063579 2.059374 -0.014733 42 6 0 -6.713520 3.017394 0.952129 43 6 0 -7.420325 4.214722 1.060535 44 6 0 -8.478636 4.486217 0.189331 45 6 0 -8.822798 3.551253 -0.790968 46 6 0 -8.121982 2.350393 -0.891876 47 1 0 -8.392738 1.624524 -1.652231 48 1 0 -9.636251 3.759033 -1.480960 49 1 0 -9.026518 5.421127 0.269381 50 1 0 -7.143315 4.937002 1.823852 51 1 0 -5.885583 2.813429 1.625436 52 6 0 -3.988513 0.152161 0.684981 53 6 0 -2.608820 0.320195 0.695086 54 1 0 -2.005248 -0.292550 1.358527 55 1 0 -4.442783 -0.602843 1.318320 56 1 0 -4.811432 2.579795 -1.539820 57 1 0 -2.369261 2.854042 -1.559406 58 6 0 0.333236 0.363259 0.033947 59 1 0 -0.088010 -0.633413 0.120520 60 1 0 -0.559264 3.616832 -0.338028 61 1 0 1.877589 3.877574 -0.364579 62 6 0 3.742166 1.973250 -0.114483 63 8 0 4.223540 3.267154 -0.234106 64 6 0 5.564702 3.088360 -0.201433 65 7 0 5.911668 1.828969 -0.073425 66 7 0 4.715247 1.119085 -0.023321 67 7 0 6.404463 4.142861 -0.315407 68 1 0 7.375804 3.868007 -0.393771 69 6 0 6.117890 5.520181 -0.441768 70 6 0 4.901798 6.091507 -0.038330 71 6 0 4.706324 7.465710 -0.184614 72 6 0 5.706666 8.283742 -0.711988 73 6 0 6.921726 7.711384 -1.097297 74 6 0 7.128304 6.340226 -0.968695 75 1 0 8.071743 5.899845 -1.281724 76 1 0 7.714123 8.331326 -1.506849 77 1 0 5.544173 9.352002 -0.818182 78 1 0 3.759875 7.897041 0.129431 79 1 0 4.121644 5.479805 0.394814 80 6 0 2.924630 -1.185980 1.462006 81 6 0 3.707545 -2.370093 1.577315 82 8 0 4.069162 -3.072326 0.468437 83 6 0 3.691505 -2.664911 -0.775723 84 6 0 4.114842 -3.444745 -1.830152 85 1 0 4.722783 -4.306715 -1.596792 86 6 0 4.137440 -2.872164 2.787197 87 6 0 3.818150 -2.198358 3.994622 88 6 0 3.020741 -1.002602 3.892283 89 6 0 2.602519 -0.525340 2.680992 90 1 0 2.004811 0.378751 2.639392 91 1 0 2.737813 -0.460291 4.783511 92 7 0 4.253438 -2.652612 5.198939 93 6 0 5.020298 -3.904911 5.304860 94 1 0 5.564287 -3.868035 6.251351 95 1 0 5.780669 -3.920763 4.518209 96 6 0 4.152245 -5.167268 5.248516 97 1 0 3.458022 -5.202974 6.093014 98 1 0 3.566941 -5.208012 4.324674 99 1 0 4.790081 -6.056551 5.290879 100 6 0 3.860649 -1.995793 6.457793 101 1 0 3.971881 -0.913431 6.345385 102 1 0 4.589990 -2.296727 7.213052 103 6 0 2.446225 -2.353722 6.926673 104 1 0 2.213466 -1.810170 7.848612 105 1 0 1.697206 -2.089165 6.173760 106 1 0 2.360217 -3.425114 7.129514 107 1 0 4.717646 -3.783401 2.770001 108 1 0 1.995213 -0.244800 -2.461599 109 1 0 2.711132 -1.578411 -4.341474 110 6 0 5.047679 -5.003610 -4.032148 111 1 0 4.720975 -5.557504 -3.148614 112 1 0 4.910591 -5.686731 -4.868737 113 6 0 6.520337 -4.597044 -3.915355 114 1 0 6.856935 -4.093458 -4.827589 115 1 0 6.678106 -3.914958 -3.073931 116 1 0 7.143310 -5.484734 -3.762619 117 1 0 2.786136 -3.191684 -5.673985 118 1 0 4.365224 -2.404486 -5.740601 119 6 0 4.266701 -4.313514 -6.727423 120 1 0 3.990113 -3.834857 -7.672170 121 1 0 5.343842 -4.501982 -6.755875 122 1 0 3.739001 -5.270754 -6.674444 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0328020 0.0156268 0.0139466 Standard basis: 6-31G(d) (6D, 7F) There are 1128 symmetry adapted cartesian basis functions of A symmetry. There are 1128 symmetry adapted basis functions of A symmetry. 1128 basis functions, 2120 primitive gaussians, 1128 cartesian basis functions 235 alpha electrons 235 beta electrons nuclear repulsion energy 9264.4876365355 Hartrees. NAtoms= 122 NActive= 122 NUniq= 122 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 9264.3467972110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 122. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1128 RedAO= T EigKep= 2.77D-04 NBF= 1128 NBsUse= 1128 1.00D-06 EigRej= -1.00D+00 NBFU= 1128 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 206670000. Iteration 1 A*A^-1 deviation from unit magnitude is 1.63D-14 for 5647. Iteration 1 A*A^-1 deviation from orthogonality is 1.37D-14 for 6047 5558. Iteration 1 A^-1*A deviation from unit magnitude is 1.49D-14 for 7118. Iteration 1 A^-1*A deviation from orthogonality is 7.88D-09 for 7072 7061. Iteration 2 A*A^-1 deviation from unit magnitude is 1.07D-14 for 5624. Iteration 2 A*A^-1 deviation from orthogonality is 1.17D-14 for 6853 217. Iteration 2 A^-1*A deviation from unit magnitude is 2.00D-15 for 2561. Iteration 2 A^-1*A deviation from orthogonality is 9.99D-16 for 7549 3692. Error on total polarization charges = 0.01575 SCF Done: E(RB3LYP) = -2781.22673782 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 69 1128 NBasis= 1128 NAE= 235 NBE= 235 NFC= 68 NFV= 0 NROrb= 1060 NOA= 167 NOB= 167 NVA= 893 NVB= 893 **** Warning!!: The smallest alpha delta epsilon is 0.89867412D-01 Would need an additional 608169500000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 7.4257, EpsInf= 1.9740) Inv3: Mode=1 IEnd= 206670000. Iteration 1 A*A^-1 deviation from unit magnitude is 1.38D-14 for 7104. Iteration 1 A*A^-1 deviation from orthogonality is 1.27D-14 for 7061 5267. Iteration 1 A^-1*A deviation from unit magnitude is 1.41D-14 for 5486. Iteration 1 A^-1*A deviation from orthogonality is 4.04D-14 for 6126 6098. 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 2 was old state 3 New state 3 was old state 2 New state 6 was old state 9 New state 8 was old state 10 New state 9 was old state 6 New state 10 was old state 8 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 5 was old state 9 New state 6 was old state 5 New state 7 was old state 6 New state 8 was old state 7 New state 9 was old state 8 Iteration 3 Dimension 80 NMult 60 NNew 20 No map to state 10 Iteration 4 Dimension 98 NMult 80 NNew 18 New state 9 was old state 10 New state 10 was old state 9 Iteration 5 Dimension 112 NMult 98 NNew 14 Iteration 6 Dimension 120 NMult 112 NNew 8 Iteration 7 Dimension 122 NMult 120 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 -0.1686 0.0087 0.0692 0.0333 0.0017 2 -0.0433 -0.0308 -0.5689 0.3265 0.0190 3 -0.1173 0.3997 3.8418 14.9332 0.9558 4 -3.1035 -1.2669 -0.1083 11.2482 0.8363 5 0.4767 0.7122 -0.1393 0.7539 0.0568 6 -0.1129 0.0436 0.1399 0.0342 0.0027 7 0.4879 0.4822 0.0008 0.4706 0.0388 8 0.0158 0.0237 0.0271 0.0015 0.0001 9 1.3926 0.8911 -0.1335 2.7511 0.2331 10 -0.0424 -0.0099 0.0176 0.0022 0.0002 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0130 -0.0005 -0.0045 0.0002 0.0016 2 0.0037 0.0028 0.0501 0.0025 0.0193 3 0.0109 -0.0364 -0.3558 0.1280 0.8890 4 0.3376 0.1425 0.0103 0.1344 0.8033 5 -0.0599 -0.0687 0.0135 0.0085 0.0500 6 0.0136 -0.0049 -0.0124 0.0004 0.0020 7 -0.0604 -0.0546 -0.0007 0.0066 0.0357 8 -0.0019 -0.0029 -0.0024 0.0000 0.0001 9 -0.1701 -0.1117 0.0162 0.0417 0.2185 10 0.0052 0.0012 -0.0017 0.0000 0.0002 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0317 -0.0081 -0.0456 2 -0.1252 -0.2217 -0.0384 3 0.3896 1.7213 -0.0772 4 0.1311 0.0560 -1.6110 5 0.0183 -0.1643 0.1547 6 -0.0302 0.0214 -0.0770 7 0.0360 0.0199 -0.5503 8 -0.0036 -0.0330 -0.0174 9 0.0581 -0.0857 -1.1300 10 -0.0008 -0.0142 0.0103 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0734 0.0227 0.0174 -0.0206 -0.0386 0.0294 2 -0.0899 -0.0617 0.1090 0.0044 0.3730 -0.2761 3 0.2030 0.3757 -0.5934 -0.3910 -2.7441 2.0557 4 -2.1737 0.8295 0.3825 -0.1701 -0.0646 -0.1890 5 0.4822 -0.1170 1.2318 -0.3367 0.0845 0.0852 6 -0.0485 0.0165 -0.0033 -0.0617 -0.1181 0.0932 7 -0.9670 -0.7091 0.0780 -1.2201 0.0365 0.0821 8 -0.0492 -0.0163 0.0065 -0.0479 -0.0006 0.0182 9 -1.8175 -1.6616 0.3069 -2.4292 0.2335 0.0954 10 0.0143 0.0383 0.0039 0.0353 -0.0067 0.0062 <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 1.2945 4.1530 0.2495 1.8990 36.40 2 -13.6979 -14.7718 4.0125 -8.1524 103.48 3 15.6482 -312.7270 69.8757 -75.7343 92.80 4 -3.7824 -109.0386 338.6882 75.2891 86.56 5 45.7427 1.3085 29.6823 25.5778 53.96 6 3.1024 3.1411 -3.6121 0.8771 74.37 7 5.9205 -21.6407 -0.8535 -5.5246 93.70 8 0.6979 -0.2797 0.3858 0.2680 90.00 9 -60.8065 -14.2409 -28.2933 -34.4469 94.60 10 -0.2463 0.1982 -0.1732 -0.0738 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 3.7743 0.0499 2.2278 2.0173 2 -3.8383 -4.8226 -15.4688 -8.0432 3 32.3268 -486.5081 209.7281 -81.4844 4 287.7796 50.1246 -123.3569 71.5158 5 -6.1697 82.7559 15.2370 30.6077 6 -2.4145 -0.6580 7.6232 1.5169 7 -12.4308 -6.7858 0.3090 -6.3025 8 0.0402 0.5522 0.3342 0.3089 9 -57.2278 53.9855 -106.6984 -36.6469 10 -0.0253 -0.0998 -0.1281 -0.0844 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0022 0.0000 -0.0003 0.0025 0.0017 2 -0.0002 -0.0001 -0.0285 0.0288 0.0192 3 -0.0013 -0.0145 -1.3669 1.3827 0.9218 4 -1.0477 -0.1805 -0.0011 1.2293 0.8195 5 -0.0286 -0.0489 -0.0019 0.0794 0.0529 6 -0.0015 -0.0002 -0.0017 0.0035 0.0023 7 -0.0294 -0.0263 0.0000 0.0558 0.0372 8 0.0000 -0.0001 -0.0001 0.0002 0.0001 9 -0.2369 -0.0995 -0.0022 0.3385 0.2257 10 -0.0002 0.0000 0.0000 0.0003 0.0002 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 2.0934 eV 592.27 nm f=0.0017 =0.000 233 -> 236 -0.13883 234 -> 236 -0.12933 235 -> 236 0.67827 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -2781.14980774 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A 2.3772 eV 521.56 nm f=0.0190 =0.000 233 -> 236 0.44503 234 -> 236 0.51112 235 -> 236 0.19195 Excited State 3: Singlet-A 2.6125 eV 474.58 nm f=0.9558 =0.000 233 -> 236 0.52731 234 -> 236 -0.46718 Excited State 4: Singlet-A 3.0346 eV 408.56 nm f=0.8363 =0.000 231 -> 236 0.12460 235 -> 237 0.68145 Excited State 5: Singlet-A 3.0775 eV 402.87 nm f=0.0568 =0.000 224 -> 236 -0.17439 231 -> 236 0.50927 232 -> 236 0.41882 235 -> 237 -0.15232 Excited State 6: Singlet-A 3.1988 eV 387.59 nm f=0.0027 =0.000 228 -> 236 0.18244 230 -> 236 0.19088 231 -> 236 -0.40991 232 -> 236 0.50402 Excited State 7: Singlet-A 3.3660 eV 368.34 nm f=0.0388 =0.000 233 -> 237 -0.17588 234 -> 237 0.67815 Excited State 8: Singlet-A 3.4336 eV 361.09 nm f=0.0001 =0.000 228 -> 236 0.38896 229 -> 236 -0.15034 230 -> 236 0.50460 231 -> 236 0.16198 232 -> 236 -0.19632 Excited State 9: Singlet-A 3.4580 eV 358.55 nm f=0.2331 =0.000 233 -> 237 0.67526 234 -> 237 0.17096 Excited State 10: Singlet-A 3.4726 eV 357.03 nm f=0.0002 =0.000 228 -> 236 0.46037 229 -> 236 -0.29249 230 -> 236 -0.43866 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.25643 -19.25115 -14.40479 -14.39699 -14.39594 Alpha occ. eigenvalues -- -14.37717 -14.36399 -10.33951 -10.30211 -10.29839 Alpha occ. eigenvalues -- -10.29769 -10.27909 -10.27724 -10.26563 -10.25716 Alpha occ. eigenvalues -- -10.24345 -10.24289 -10.24239 -10.24196 -10.23934 Alpha occ. eigenvalues -- -10.23923 -10.23467 -10.23442 -10.22955 -10.22899 Alpha occ. eigenvalues -- -10.22850 -10.22154 -10.22114 -10.22048 -10.21912 Alpha occ. eigenvalues -- -10.21638 -10.21606 -10.21522 -10.21495 -10.21168 Alpha occ. eigenvalues -- -10.21152 -10.21082 -10.20615 -10.20553 -10.20524 Alpha occ. eigenvalues -- -10.20464 -10.20439 -10.20422 -10.20412 -10.20412 Alpha occ. eigenvalues -- -10.20343 -10.20141 -10.20132 -10.19879 -10.19785 Alpha occ. eigenvalues -- -10.19771 -10.19708 -10.19685 -10.19613 -10.19609 Alpha occ. eigenvalues -- -10.19609 -10.19564 -10.19556 -10.19514 -10.19505 Alpha occ. eigenvalues -- -10.19505 -10.19473 -10.19470 -10.19460 -10.19445 Alpha occ. eigenvalues -- -10.19442 -10.19415 -10.19341 -1.17907 -1.14353 Alpha occ. eigenvalues -- -0.99603 -0.99076 -0.98685 -0.98473 -0.91469 Alpha occ. eigenvalues -- -0.89262 -0.89001 -0.88351 -0.87196 -0.86586 Alpha occ. eigenvalues -- -0.86003 -0.85502 -0.84144 -0.83927 -0.82015 Alpha occ. eigenvalues -- -0.81110 -0.79680 -0.79515 -0.79417 -0.78722 Alpha occ. eigenvalues -- -0.78405 -0.77304 -0.76705 -0.76123 -0.76016 Alpha occ. eigenvalues -- -0.75844 -0.75608 -0.75214 -0.75035 -0.74827 Alpha occ. eigenvalues -- -0.74646 -0.74124 -0.73928 -0.71138 -0.69997 Alpha occ. eigenvalues -- -0.68991 -0.68696 -0.67216 -0.66914 -0.66433 Alpha occ. eigenvalues -- -0.65401 -0.64772 -0.64180 -0.63625 -0.62984 Alpha occ. eigenvalues -- -0.62693 -0.62089 -0.61843 -0.61643 -0.61165 Alpha occ. eigenvalues -- -0.60827 -0.60654 -0.60126 -0.59960 -0.59297 Alpha occ. eigenvalues -- -0.58481 -0.57355 -0.57071 -0.56540 -0.55477 Alpha occ. eigenvalues -- -0.55341 -0.54788 -0.53766 -0.53475 -0.53005 Alpha occ. eigenvalues -- -0.52931 -0.52095 -0.52046 -0.51994 -0.51792 Alpha occ. eigenvalues -- -0.50863 -0.50759 -0.50203 -0.49923 -0.49320 Alpha occ. eigenvalues -- -0.48993 -0.48694 -0.48450 -0.47573 -0.47511 Alpha occ. eigenvalues -- -0.47272 -0.47089 -0.46439 -0.46332 -0.46184 Alpha occ. eigenvalues -- -0.46074 -0.45963 -0.45612 -0.45249 -0.45164 Alpha occ. eigenvalues -- -0.45126 -0.45056 -0.44961 -0.44879 -0.44686 Alpha occ. eigenvalues -- -0.44456 -0.44281 -0.44049 -0.43845 -0.43271 Alpha occ. eigenvalues -- -0.43184 -0.43140 -0.42727 -0.42514 -0.42423 Alpha occ. eigenvalues -- -0.42339 -0.41981 -0.41948 -0.41451 -0.41441 Alpha occ. eigenvalues -- -0.40741 -0.40394 -0.40142 -0.39970 -0.39837 Alpha occ. eigenvalues -- -0.39721 -0.39652 -0.39238 -0.39047 -0.38762 Alpha occ. eigenvalues -- -0.38227 -0.37998 -0.37889 -0.37732 -0.37514 Alpha occ. eigenvalues -- -0.37312 -0.37269 -0.36883 -0.36731 -0.36640 Alpha occ. eigenvalues -- -0.36490 -0.36408 -0.36087 -0.35981 -0.35826 Alpha occ. eigenvalues -- -0.35644 -0.35626 -0.35400 -0.35342 -0.35097 Alpha occ. eigenvalues -- -0.34760 -0.34737 -0.34262 -0.33407 -0.32994 Alpha occ. eigenvalues -- -0.32195 -0.31462 -0.29683 -0.29616 -0.29475 Alpha occ. eigenvalues -- -0.28179 -0.27819 -0.27013 -0.26968 -0.26655 Alpha occ. eigenvalues -- -0.26576 -0.26276 -0.25627 -0.25532 -0.25210 Alpha occ. eigenvalues -- -0.24692 -0.24660 -0.22033 -0.21787 -0.20550 Alpha virt. eigenvalues -- -0.11564 -0.07781 -0.05407 -0.04113 -0.03221 Alpha virt. eigenvalues -- -0.02327 -0.02286 -0.02270 -0.01985 -0.01644 Alpha virt. eigenvalues -- -0.01543 -0.01056 -0.00680 -0.00422 0.00095 Alpha virt. eigenvalues -- 0.00808 0.03099 0.03577 0.04828 0.06267 Alpha virt. eigenvalues -- 0.06324 0.06594 0.06971 0.07874 0.08395 Alpha virt. eigenvalues -- 0.08749 0.09145 0.09405 0.09521 0.09725 Alpha virt. eigenvalues -- 0.09874 0.10120 0.10300 0.10389 0.11155 Alpha virt. eigenvalues -- 0.11512 0.11577 0.11957 0.12000 0.12233 Alpha virt. eigenvalues -- 0.12498 0.12712 0.12982 0.13225 0.13760 Alpha virt. eigenvalues -- 0.13813 0.13934 0.14267 0.14332 0.14641 Alpha virt. eigenvalues -- 0.14716 0.14779 0.14885 0.15018 0.15153 Alpha virt. eigenvalues -- 0.15176 0.15279 0.15369 0.15620 0.15747 Alpha virt. eigenvalues -- 0.15752 0.15914 0.15991 0.16208 0.16241 Alpha virt. eigenvalues -- 0.16386 0.16475 0.16682 0.16978 0.17297 Alpha virt. eigenvalues -- 0.17460 0.17651 0.17720 0.17794 0.18142 Alpha virt. eigenvalues -- 0.18261 0.18411 0.18491 0.18500 0.18652 Alpha virt. eigenvalues -- 0.18756 0.19204 0.19270 0.19672 0.20115 Alpha virt. eigenvalues -- 0.20218 0.21075 0.21248 0.21483 0.22313 Alpha virt. eigenvalues -- 0.22333 0.22625 0.22775 0.23529 0.23642 Alpha virt. eigenvalues -- 0.24181 0.24351 0.24503 0.24711 0.25395 Alpha virt. eigenvalues -- 0.25694 0.25860 0.26202 0.26470 0.26595 Alpha virt. eigenvalues -- 0.27101 0.27608 0.28344 0.28506 0.29092 Alpha virt. eigenvalues -- 0.29264 0.29697 0.29929 0.29975 0.30075 Alpha virt. eigenvalues -- 0.30323 0.30365 0.30611 0.31014 0.31474 Alpha virt. eigenvalues -- 0.31697 0.31731 0.32364 0.32447 0.33243 Alpha virt. eigenvalues -- 0.33489 0.33575 0.33946 0.34751 0.35086 Alpha virt. eigenvalues -- 0.35176 0.35686 0.36014 0.37294 0.37624 Alpha virt. eigenvalues -- 0.37898 0.38415 0.39931 0.40747 0.40862 Alpha virt. eigenvalues -- 0.41096 0.42431 0.43247 0.44376 0.44953 Alpha virt. eigenvalues -- 0.45193 0.45460 0.45689 0.45884 0.45997 Alpha virt. eigenvalues -- 0.46805 0.46900 0.47207 0.47272 0.47327 Alpha virt. eigenvalues -- 0.47674 0.47887 0.48160 0.48509 0.48939 Alpha virt. eigenvalues -- 0.49071 0.49586 0.49678 0.49965 0.50512 Alpha virt. eigenvalues -- 0.50782 0.50885 0.51051 0.51355 0.51435 Alpha virt. eigenvalues -- 0.51602 0.51821 0.52209 0.52211 0.52613 Alpha virt. eigenvalues -- 0.52692 0.52825 0.53145 0.53200 0.53358 Alpha virt. eigenvalues -- 0.53651 0.53769 0.53840 0.54018 0.54199 Alpha virt. eigenvalues -- 0.54327 0.54561 0.54712 0.55149 0.55229 Alpha virt. eigenvalues -- 0.55380 0.55442 0.55627 0.55753 0.55810 Alpha virt. eigenvalues -- 0.55856 0.56102 0.56560 0.56605 0.56693 Alpha virt. eigenvalues -- 0.56908 0.57232 0.57289 0.57513 0.57620 Alpha virt. eigenvalues -- 0.58016 0.58115 0.58206 0.58310 0.58358 Alpha virt. eigenvalues -- 0.58517 0.58730 0.58766 0.58854 0.58943 Alpha virt. eigenvalues -- 0.58975 0.59049 0.59134 0.59435 0.59827 Alpha virt. eigenvalues -- 0.59919 0.60062 0.60138 0.60339 0.60461 Alpha virt. eigenvalues -- 0.60529 0.60624 0.60747 0.60800 0.60983 Alpha virt. eigenvalues -- 0.61112 0.61259 0.61361 0.61553 0.61918 Alpha virt. eigenvalues -- 0.62065 0.62593 0.62769 0.62854 0.63029 Alpha virt. eigenvalues -- 0.63314 0.63732 0.63817 0.63933 0.64179 Alpha virt. eigenvalues -- 0.64497 0.64712 0.65309 0.65537 0.65550 Alpha virt. eigenvalues -- 0.65977 0.66348 0.66806 0.67021 0.67095 Alpha virt. eigenvalues -- 0.67348 0.67579 0.67795 0.67963 0.68113 Alpha virt. eigenvalues -- 0.68239 0.68937 0.69250 0.69388 0.69680 Alpha virt. eigenvalues -- 0.70201 0.71471 0.71789 0.72494 0.72777 Alpha virt. eigenvalues -- 0.73014 0.73358 0.74188 0.74646 0.74896 Alpha virt. eigenvalues -- 0.75245 0.75454 0.75975 0.76282 0.76336 Alpha virt. eigenvalues -- 0.76726 0.77696 0.77807 0.78306 0.78968 Alpha virt. eigenvalues -- 0.79246 0.79797 0.79925 0.80449 0.80929 Alpha virt. eigenvalues -- 0.81288 0.81356 0.81621 0.81913 0.82000 Alpha virt. eigenvalues -- 0.82395 0.82592 0.82901 0.82990 0.83122 Alpha virt. eigenvalues -- 0.83406 0.83551 0.83608 0.83824 0.83927 Alpha virt. eigenvalues -- 0.83955 0.84089 0.84256 0.84352 0.84552 Alpha virt. eigenvalues -- 0.84788 0.85113 0.85206 0.85295 0.85452 Alpha virt. eigenvalues -- 0.85634 0.86132 0.86287 0.86557 0.86663 Alpha virt. eigenvalues -- 0.86952 0.87134 0.87416 0.87435 0.87628 Alpha virt. eigenvalues -- 0.88042 0.88220 0.88374 0.88547 0.88710 Alpha virt. eigenvalues -- 0.89012 0.89233 0.89404 0.89470 0.89846 Alpha virt. eigenvalues -- 0.90037 0.90093 0.90279 0.90577 0.91027 Alpha virt. eigenvalues -- 0.91470 0.91484 0.91643 0.91797 0.92402 Alpha virt. eigenvalues -- 0.92566 0.92807 0.93127 0.93437 0.93602 Alpha virt. eigenvalues -- 0.94216 0.94405 0.94538 0.94632 0.94931 Alpha virt. eigenvalues -- 0.95074 0.95401 0.95768 0.96078 0.96412 Alpha virt. eigenvalues -- 0.96694 0.96896 0.97128 0.97510 0.98060 Alpha virt. eigenvalues -- 0.98277 0.98988 0.99240 0.99436 0.99576 Alpha virt. eigenvalues -- 1.00184 1.00341 1.00536 1.00939 1.01158 Alpha virt. eigenvalues -- 1.01676 1.01880 1.02401 1.02637 1.02687 Alpha virt. eigenvalues -- 1.03225 1.03768 1.04072 1.04319 1.04579 Alpha virt. eigenvalues -- 1.05352 1.05449 1.06059 1.06789 1.06878 Alpha virt. eigenvalues -- 1.07369 1.07475 1.08232 1.08463 1.08642 Alpha virt. eigenvalues -- 1.09323 1.09515 1.09787 1.10469 1.10925 Alpha virt. eigenvalues -- 1.11073 1.11778 1.12056 1.12452 1.13104 Alpha virt. eigenvalues -- 1.14012 1.14041 1.14589 1.14740 1.14974 Alpha virt. eigenvalues -- 1.15005 1.15105 1.15467 1.15931 1.16218 Alpha virt. eigenvalues -- 1.16797 1.17397 1.17547 1.17725 1.17783 Alpha virt. eigenvalues -- 1.18568 1.19045 1.19378 1.19625 1.20034 Alpha virt. eigenvalues -- 1.20335 1.20790 1.21179 1.21561 1.22163 Alpha virt. eigenvalues -- 1.22714 1.23271 1.23453 1.24210 1.24975 Alpha virt. eigenvalues -- 1.25674 1.25804 1.26278 1.26399 1.27338 Alpha virt. eigenvalues -- 1.28003 1.29385 1.29869 1.30096 1.30711 Alpha virt. eigenvalues -- 1.30933 1.31609 1.32081 1.32448 1.32940 Alpha virt. eigenvalues -- 1.33338 1.33527 1.34086 1.34568 1.34757 Alpha virt. eigenvalues -- 1.35119 1.35248 1.36161 1.36377 1.36791 Alpha virt. eigenvalues -- 1.37357 1.38102 1.38607 1.39364 1.39991 Alpha virt. eigenvalues -- 1.40327 1.41224 1.41442 1.42034 1.42262 Alpha virt. eigenvalues -- 1.42387 1.42636 1.42763 1.43028 1.43240 Alpha virt. eigenvalues -- 1.43578 1.43909 1.44499 1.44526 1.45187 Alpha virt. eigenvalues -- 1.45312 1.45555 1.45833 1.46034 1.46328 Alpha virt. eigenvalues -- 1.46491 1.46567 1.47077 1.47144 1.47400 Alpha virt. eigenvalues -- 1.47601 1.47901 1.48042 1.48284 1.48766 Alpha virt. eigenvalues -- 1.49216 1.49580 1.49895 1.50104 1.50280 Alpha virt. eigenvalues -- 1.50647 1.50731 1.50900 1.50972 1.51038 Alpha virt. eigenvalues -- 1.51239 1.52970 1.53392 1.54379 1.54769 Alpha virt. eigenvalues -- 1.55141 1.55559 1.56100 1.56874 1.59673 Alpha virt. eigenvalues -- 1.60132 1.60928 1.61428 1.62967 1.63575 Alpha virt. eigenvalues -- 1.64536 1.64924 1.66214 1.66996 1.67099 Alpha virt. eigenvalues -- 1.68051 1.68411 1.68827 1.69481 1.70418 Alpha virt. eigenvalues -- 1.71914 1.72593 1.73150 1.73250 1.73663 Alpha virt. eigenvalues -- 1.74545 1.74687 1.75554 1.76177 1.77078 Alpha virt. eigenvalues -- 1.77230 1.77430 1.77894 1.78275 1.78653 Alpha virt. eigenvalues -- 1.79595 1.79764 1.80150 1.80585 1.80781 Alpha virt. eigenvalues -- 1.81057 1.81185 1.81365 1.81515 1.81819 Alpha virt. eigenvalues -- 1.82220 1.82439 1.83000 1.83223 1.83670 Alpha virt. eigenvalues -- 1.84759 1.84907 1.85472 1.85846 1.86042 Alpha virt. eigenvalues -- 1.86265 1.86566 1.86780 1.87037 1.87236 Alpha virt. eigenvalues -- 1.87458 1.87767 1.87893 1.88201 1.89024 Alpha virt. eigenvalues -- 1.89405 1.89874 1.90405 1.90595 1.90714 Alpha virt. eigenvalues -- 1.91066 1.91282 1.91407 1.91533 1.92289 Alpha virt. eigenvalues -- 1.92815 1.93084 1.93411 1.93506 1.93942 Alpha virt. eigenvalues -- 1.94224 1.95017 1.95252 1.95591 1.96006 Alpha virt. eigenvalues -- 1.96520 1.96842 1.97182 1.97297 1.97605 Alpha virt. eigenvalues -- 1.97788 1.98087 1.98908 1.99246 1.99749 Alpha virt. eigenvalues -- 2.00067 2.00297 2.00591 2.01327 2.01792 Alpha virt. eigenvalues -- 2.02260 2.02450 2.02944 2.03143 2.03563 Alpha virt. eigenvalues -- 2.04620 2.04917 2.05116 2.05197 2.05737 Alpha virt. eigenvalues -- 2.06073 2.06854 2.06928 2.07556 2.08001 Alpha virt. eigenvalues -- 2.08463 2.08913 2.09483 2.10549 2.11759 Alpha virt. eigenvalues -- 2.12016 2.12372 2.12741 2.13066 2.13227 Alpha virt. eigenvalues -- 2.13447 2.13619 2.14039 2.14269 2.14375 Alpha virt. eigenvalues -- 2.14744 2.14865 2.14927 2.14961 2.15271 Alpha virt. eigenvalues -- 2.15364 2.16109 2.16361 2.16468 2.16643 Alpha virt. eigenvalues -- 2.17103 2.17621 2.18752 2.19264 2.19634 Alpha virt. eigenvalues -- 2.19797 2.20097 2.20182 2.21058 2.21778 Alpha virt. eigenvalues -- 2.22576 2.23049 2.23539 2.23923 2.24321 Alpha virt. eigenvalues -- 2.24698 2.25406 2.25728 2.25989 2.26233 Alpha virt. eigenvalues -- 2.26514 2.27357 2.28122 2.28207 2.28621 Alpha virt. eigenvalues -- 2.28655 2.28933 2.29403 2.29522 2.29601 Alpha virt. eigenvalues -- 2.29796 2.29913 2.30101 2.30468 2.30942 Alpha virt. eigenvalues -- 2.30961 2.31089 2.31451 2.31565 2.31790 Alpha virt. eigenvalues -- 2.32223 2.32305 2.32573 2.33090 2.33283 Alpha virt. eigenvalues -- 2.33710 2.35236 2.35275 2.35701 2.36583 Alpha virt. eigenvalues -- 2.37090 2.38099 2.38463 2.39366 2.39544 Alpha virt. eigenvalues -- 2.40042 2.40424 2.40883 2.41482 2.41544 Alpha virt. eigenvalues -- 2.42184 2.43333 2.45107 2.45965 2.47100 Alpha virt. eigenvalues -- 2.48846 2.49508 2.49926 2.50107 2.50352 Alpha virt. eigenvalues -- 2.50730 2.51981 2.52299 2.53615 2.54457 Alpha virt. eigenvalues -- 2.55048 2.56287 2.56733 2.57129 2.57320 Alpha virt. eigenvalues -- 2.57479 2.58370 2.58428 2.58717 2.59028 Alpha virt. eigenvalues -- 2.59403 2.59505 2.59870 2.60463 2.60620 Alpha virt. eigenvalues -- 2.61199 2.61476 2.61795 2.62256 2.62760 Alpha virt. eigenvalues -- 2.63089 2.63301 2.63491 2.64338 2.64695 Alpha virt. eigenvalues -- 2.64926 2.65201 2.65693 2.66045 2.66650 Alpha virt. eigenvalues -- 2.67180 2.67855 2.68992 2.69360 2.69671 Alpha virt. eigenvalues -- 2.70097 2.70557 2.70981 2.71108 2.71854 Alpha virt. eigenvalues -- 2.71954 2.72750 2.72899 2.73530 2.73730 Alpha virt. eigenvalues -- 2.74637 2.74934 2.75071 2.75361 2.76231 Alpha virt. eigenvalues -- 2.76782 2.77558 2.78126 2.78686 2.79181 Alpha virt. eigenvalues -- 2.80037 2.80220 2.80437 2.81222 2.82638 Alpha virt. eigenvalues -- 2.82882 2.83844 2.84113 2.84953 2.85995 Alpha virt. eigenvalues -- 2.88064 2.89197 2.89238 2.89893 2.91716 Alpha virt. eigenvalues -- 2.92173 2.92486 2.94626 2.96904 2.98435 Alpha virt. eigenvalues -- 2.99548 3.00094 3.00437 3.02179 3.02533 Alpha virt. eigenvalues -- 3.06070 3.08625 3.08961 3.11207 3.12336 Alpha virt. eigenvalues -- 3.16075 3.19330 3.20008 3.21607 3.27153 Alpha virt. eigenvalues -- 3.30008 3.32532 3.36832 3.39770 3.40550 Alpha virt. eigenvalues -- 3.41881 3.43340 3.45757 3.46573 3.50643 Alpha virt. eigenvalues -- 3.82404 4.01069 4.01489 4.06473 4.07149 Alpha virt. eigenvalues -- 4.07277 4.07527 4.07733 4.07845 4.08414 Alpha virt. eigenvalues -- 4.08518 4.08874 4.08940 4.09974 4.10157 Alpha virt. eigenvalues -- 4.11144 4.11981 4.12145 4.12752 4.13998 Alpha virt. eigenvalues -- 4.14110 4.15248 4.15317 4.15948 4.16810 Alpha virt. eigenvalues -- 4.17816 4.18343 4.18554 4.21512 4.22446 Alpha virt. eigenvalues -- 4.24284 4.25383 4.26003 4.27765 4.28364 Alpha virt. eigenvalues -- 4.30329 4.30773 4.31308 4.31391 4.31936 Alpha virt. eigenvalues -- 4.32311 4.33305 4.34231 4.36058 4.37778 Alpha virt. eigenvalues -- 4.38536 4.38811 4.39944 4.42419 4.42710 Alpha virt. eigenvalues -- 4.43354 4.44947 4.47093 4.48380 4.49586 Alpha virt. eigenvalues -- 4.49957 4.51676 4.55243 4.56457 4.68698 Alpha virt. eigenvalues -- 4.69639 4.70120 4.70724 4.70972 4.71283 Alpha virt. eigenvalues -- 4.77038 4.79999 4.90897 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.131757 2 N -0.492764 3 C 0.404844 4 C -0.184390 5 C -0.196259 6 C 0.137935 7 C 0.005786 8 C -0.047945 9 C 0.103274 10 C -0.206757 11 C -0.178762 12 C 0.101285 13 C 0.086507 14 C -0.189010 15 C -0.179997 16 C 0.080393 17 C -0.025556 18 C -0.025879 19 C 0.072720 20 C -0.164664 21 C -0.146998 22 C -0.138798 23 C -0.146889 24 C -0.173646 25 H 0.144290 26 H 0.144582 27 H 0.144336 28 H 0.144575 29 H 0.144184 30 C 0.068976 31 C -0.172671 32 C -0.147222 33 C -0.139568 34 C -0.147500 35 C -0.165069 36 H 0.144278 37 H 0.142752 38 H 0.142948 39 H 0.144784 40 H 0.145658 41 C 0.071320 42 C -0.174344 43 C -0.146754 44 C -0.139058 45 C -0.146896 46 C -0.164545 47 H 0.145163 48 H 0.145091 49 H 0.144286 50 H 0.143835 51 H 0.142323 52 C -0.171098 53 C -0.188867 54 H 0.148520 55 H 0.150866 56 H 0.151693 57 H 0.150481 58 C -0.218668 59 H 0.169112 60 H 0.164479 61 H 0.179901 62 C 0.520387 63 O -0.487067 64 C 0.805824 65 N -0.396383 66 N -0.400335 67 N -0.795083 68 H 0.378137 69 C 0.344385 70 C -0.174453 71 C -0.153906 72 C -0.139392 73 C -0.144050 74 C -0.198613 75 H 0.155543 76 H 0.153063 77 H 0.147707 78 H 0.150562 79 H 0.168745 80 C 0.138141 81 C 0.329959 82 O -0.542157 83 C 0.327801 84 C -0.278871 85 H 0.175308 86 C -0.280223 87 C 0.404290 88 C -0.181541 89 C -0.197388 90 H 0.177752 91 H 0.172453 92 N -0.477595 93 C -0.160047 94 H 0.177509 95 H 0.179955 96 C -0.455305 97 H 0.168363 98 H 0.165333 99 H 0.166310 100 C -0.163925 101 H 0.180452 102 H 0.177950 103 C -0.454148 104 H 0.166443 105 H 0.164251 106 H 0.168607 107 H 0.175761 108 H 0.177984 109 H 0.172276 110 C -0.165002 111 H 0.178040 112 H 0.184024 113 C -0.453874 114 H 0.165692 115 H 0.166604 116 H 0.165412 117 H 0.179236 118 H 0.175892 119 C -0.489404 120 H 0.174900 121 H 0.174141 122 H 0.174730 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.223371 2 N -0.492764 3 C 0.404844 4 C -0.012115 5 C -0.018275 6 C 0.137935 7 C 0.005786 8 C -0.047945 9 C 0.103274 10 C -0.026856 11 C -0.014283 12 C 0.101285 13 C 0.086507 14 C -0.038529 15 C -0.028304 16 C 0.080393 17 C -0.025556 18 C -0.025879 19 C 0.072720 20 C -0.020479 21 C -0.002423 22 C 0.005538 23 C -0.002308 24 C -0.029356 30 C 0.068976 31 C -0.027014 32 C -0.002438 33 C 0.003380 34 C -0.004748 35 C -0.020791 41 C 0.071320 42 C -0.032021 43 C -0.002919 44 C 0.005228 45 C -0.001806 46 C -0.019382 52 C -0.020232 53 C -0.040347 58 C -0.049556 62 C 0.520387 63 O -0.487067 64 C 0.805824 65 N -0.396383 66 N -0.400335 67 N -0.416946 69 C 0.344385 70 C -0.005708 71 C -0.003344 72 C 0.008315 73 C 0.009013 74 C -0.043070 80 C 0.138141 81 C 0.329959 82 O -0.542157 83 C 0.327801 84 C -0.103563 86 C -0.104461 87 C 0.404290 88 C -0.009088 89 C -0.019637 92 N -0.477595 93 C 0.197416 96 C 0.044700 100 C 0.194477 103 C 0.045152 110 C 0.197061 113 C 0.043834 119 C 0.034366 Electronic spatial extent (au): = 81784.7408 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 15.1820 Y= -6.8174 Z= 0.9154 Tot= 16.6676 Quadrupole moment (field-independent basis, Debye-Ang): XX= -277.1723 YY= -287.8630 ZZ= -270.5691 XY= -33.9571 XZ= -2.4241 YZ= 1.5258 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3625 YY= -9.3282 ZZ= 7.9657 XY= -33.9571 XZ= -2.4241 YZ= 1.5258 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 300.0434 YYY= 9.3832 ZZZ= 139.1116 XYY= 432.5023 XXY= -37.5669 XXZ= -44.7723 XZZ= 457.8250 YZZ= -369.5605 YYZ= -73.1367 XYZ= -28.2994 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -62259.4988 YYYY= -22268.8057 ZZZZ= -11834.0136 XXXY= 195.0120 XXXZ= -568.8112 YYYX= -107.0724 YYYZ= 13.6274 ZZZX= 529.7672 ZZZY= 5.6550 XXYY= -12690.9949 XXZZ= -12167.5749 YYZZ= -5734.4327 XXYZ= -248.8001 YYXZ= -581.1654 ZZXY= -1698.1848 N-N= 9.264346797211D+03 E-N=-2.494063384272D+04 KE= 2.754351732647D+03 1\1\GINC-COMPUTE-2-11\SP\RB3LYP TD-FC\6-31G(d)\C61H54N5O2(1+)\KSAMEDOV \24-May-2016\0\\#N TD(NStates=10) B3LYP/6-31G(d) SCRF=(PCM,Solvent=Tet rahydrofuran) EmpiricalDispersion=GD3 Geom=Connectivity\\TPE-RNO-2_UV\ \1,1\C\N,1,1.4829737\C,2,1.36021,1,119.10646\C,3,1.4408974,2,120.97492 ,1,5.8281647,0\C,4,1.3682623,3,121.50395,2,179.0442,0\C,5,1.4225995,4, 121.85686,3,0.1226958,0\C,6,1.4058794,5,124.60538,4,178.96941,0\C,7,1. 4911175,6,120.34907,5,1.6414415,0\C,8,1.4138537,7,122.38628,6,-91.7213 56,0\C,9,1.4057649,8,118.4449,7,179.49014,0\C,10,1.3880541,9,121.08637 ,8,0.2178916,0\C,11,1.405356,10,121.12771,9,-0.2326351,0\C,12,1.479586 ,11,121.52937,10,-179.72783,0\C,13,1.4062013,12,120.97987,11,34.731764 ,0\C,14,1.3907041,13,120.9451,12,179.96357,0\C,15,1.4054053,14,121.117 36,13,-1.0658503,0\C,16,1.4896361,15,120.65696,14,179.65802,0\C,17,1.3 653921,16,122.36215,15,134.30172,0\C,18,1.4908435,17,122.52065,16,168. 1313,0\C,19,1.4053051,18,121.11444,17,-48.629943,0\C,20,1.3940002,19,1 20.78757,18,-178.9809,0\C,21,1.3976545,20,120.20151,19,-0.0333148,0\C, 22,1.3975022,21,119.59655,20,0.5947325,0\C,19,1.4053996,18,120.41616,1 7,133.50397,0\H,24,1.086391,19,119.22819,18,-0.9519759,0\H,23,1.086734 2,22,120.11888,21,179.76462,0\H,22,1.086575,21,120.20443,20,-179.83159 ,0\H,21,1.0867396,20,119.67968,19,179.75059,0\H,20,1.0855553,19,119.14 41,18,1.2445986,0\C,18,1.4914909,17,122.38706,16,-12.009456,0\C,30,1.4 053966,18,120.46087,17,132.91876,0\C,31,1.39455,30,120.80302,18,179.89 168,0\C,32,1.3976579,31,120.16899,30,-1.1039725,0\C,33,1.3975757,32,11 9.58499,31,-0.1227435,0\C,30,1.4052232,18,121.09369,17,-49.036443,0\H, 35,1.0856364,30,119.11222,18,0.7969394,0\H,34,1.0868386,33,120.12564,3 2,-179.00902,0\H,33,1.0866342,32,120.19484,31,-179.54612,0\H,32,1.0867 561,31,119.71271,30,179.14764,0\H,31,1.0863435,30,119.20659,18,-0.6093 44,0\C,17,1.4917783,16,114.95663,15,-45.448213,0\C,41,1.4054059,17,120 .41382,16,-46.670835,0\C,42,1.3946037,41,120.82922,17,179.32527,0\C,43 ,1.3974004,42,120.14383,41,-1.0049278,0\C,44,1.3977093,43,119.58938,42 ,-0.0543637,0\C,41,1.4050937,17,121.12983,16,131.046,0\H,46,1.0855111, 41,119.12096,17,1.3756465,0\H,45,1.0867232,44,120.11457,43,-179.23281, 0\H,44,1.0865723,43,120.20606,42,-179.66523,0\H,43,1.0867724,42,119.73 641,41,179.13833,0\H,42,1.0864731,41,119.22102,17,-1.1334004,0\C,16,1. 4053309,15,117.87177,14,1.8447015,0\C,13,1.4064711,12,121.07702,11,-14 5.07257,0\H,53,1.0862364,13,119.77063,12,2.4750243,0\H,52,1.0851309,16 ,119.20675,15,178.32511,0\H,15,1.0859752,14,119.59042,13,-179.94376,0\ H,14,1.0862449,13,119.80041,12,1.6086344,0\C,8,1.3943578,7,117.88964,6 ,87.779702,0\H,58,1.0854935,8,118.36495,7,-1.1442072,0\H,11,1.0852089, 10,119.07738,9,178.33764,0\H,10,1.0844583,9,119.33131,8,179.85495,0\C, 9,1.4542763,8,121.83526,7,-0.3714561,0\O,62,1.3857197,9,117.96414,8,-1 78.65275,0\C,63,1.3534218,62,102.63851,9,179.83676,0\N,64,1.3125689,63 ,113.02014,62,-0.1049679,0\N,62,1.2979965,9,130.92956,8,1.2974639,0\N, 64,1.3528344,63,120.67128,62,178.94059,0\H,67,1.0125162,64,112.98098,6 3,-172.72787,0\C,67,1.4124806,64,129.91637,63,1.8365996,0\C,69,1.40287 4,67,123.17944,64,21.796723,0\C,70,1.3957231,69,119.48786,67,179.25354 ,0\C,71,1.3957019,70,121.08398,69,-0.7258115,0\C,72,1.3972929,71,119.1 6784,70,-0.0318604,0\C,69,1.4039453,67,117.20143,64,-159.8335,0\H,74,1 .0871981,69,119.7356,67,1.5480636,0\H,73,1.0862568,72,120.30016,71,-17 9.79636,0\H,72,1.0857535,71,120.42142,70,-179.81045,0\H,71,1.0864793,7 0,118.85439,69,179.88259,0\H,70,1.0818651,69,120.66241,67,0.0011927,0\ C,7,1.405375,6,119.28333,5,179.88897,0\C,80,1.42421,7,119.24732,6,1.68 86827,0\O,81,1.3614354,80,120.59172,7,-0.8312181,0\C,6,1.4242108,5,116 .11479,4,0.4236131,0\C,3,1.420071,2,121.8892,1,-174.27853,0\H,84,1.080 2969,3,122.36785,2,2.0234063,0\C,81,1.3786594,80,123.04145,7,179.30678 ,0\C,86,1.4190968,81,120.23895,80,-0.7350815,0\C,87,1.440891,86,117.26 577,81,0.9959515,0\C,80,1.4234211,7,124.5815,6,-179.32994,0\H,89,1.084 6041,80,118.60294,7,1.195755,0\H,88,1.0809431,87,120.17488,86,179.0984 7,0\N,87,1.3587501,86,121.55507,81,-178.48686,0\C,92,1.4722584,87,120. 99768,86,-3.1109753,0\H,93,1.0923045,92,107.0394,87,159.04774,0\H,93,1 .0941831,92,108.81812,87,44.784359,0\C,93,1.5330479,92,113.75526,87,-7 9.264562,0\H,96,1.0937995,93,110.97015,92,-62.740825,0\H,96,1.0944062, 93,111.37724,92,57.776425,0\H,96,1.0951957,93,109.71999,92,177.67041,0 \C,92,1.4732308,87,121.52709,86,-176.58137,0\H,100,1.0938526,92,109.04 017,87,-45.983012,0\H,100,1.0922071,92,106.85767,87,-160.1519,0\C,100, 1.5325002,92,113.78979,87,78.36209,0\H,103,1.0952603,100,109.74117,92, -178.43513,0\H,103,1.0944859,100,111.38913,92,-58.537395,0\H,103,1.093 8112,100,110.98256,92,61.952645,0\H,86,1.0804108,81,117.42825,80,179.3 3371,0\H,5,1.0845719,4,119.5217,3,179.99602,0\H,4,1.0804633,3,120.2820 8,2,-1.2906923,0\C,2,1.4703972,1,119.63888,3,-168.58103,0\H,110,1.0927 792,2,108.60471,1,-148.01383,0\H,110,1.088728,2,108.16032,1,-34.10062, 0\C,110,1.5322069,2,112.98766,1,88.229636,0\H,113,1.0950191,110,110.73 042,2,-60.902934,0\H,113,1.0945897,110,111.25244,2,59.248601,0\H,113,1 .0951799,110,110.01582,2,179.40809,0\H,1,1.0950336,2,107.90212,3,-56.2 66733,0\H,1,1.0980356,2,108.71822,3,59.733147,0\C,1,1.5258462,2,115.60 507,3,-177.26659,0\H,119,1.0946051,1,107.5949,2,179.4198,0\H,119,1.093 875,1,112.69259,2,-62.176437,0\H,119,1.0943411,1,112.16346,2,61.270052 ,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-2781.2267378\RMSD=9.066e-09 \PG=C01 [X(C61H54N5O2)]\\@ THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN. Job cpu time: 0 days 8 hours 32 minutes 3.8 seconds. File lengths (MBytes): RWF= 6084 Int= 0 D2E= 0 Chk= 487 Scr= 1 Normal termination of Gaussian 09 at Tue May 24 19:29:27 2016.