Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/tmp/webmo-5066/220840/Gau-17038.inp" -scrdir="/tmp/webmo-5066/220840/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17039. 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: EM64L-G09RevD.01 24-Apr-2013 27-Nov-2013 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------- #N B3LYP/6-31G(d) SP 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=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; --------------------------- C36H52O2N2ClMn Jacobson Cat --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mn Cl 1 B1 O 1 B2 2 A1 C 3 B3 1 A2 2 D1 0 C 4 B4 3 A3 1 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 C 6 B7 5 A6 4 D5 0 C 8 B8 6 A7 5 D6 0 H 9 B9 8 A8 6 D7 0 C 4 B10 3 A9 1 D8 0 C 11 B11 4 A10 3 D9 0 H 12 B12 11 A11 4 D10 0 N 1 B13 2 A12 3 D11 0 C 14 B14 1 A13 2 D12 0 H 15 B15 14 A14 1 D13 0 C 15 B16 14 A15 1 D14 0 H 17 B17 15 A16 14 D15 0 H 17 B18 15 A17 14 D16 0 C 17 B19 15 A18 14 D17 0 H 20 B20 17 A19 15 D18 0 H 20 B21 17 A20 15 D19 0 C 20 B22 17 A21 15 D20 0 H 23 B23 20 A22 17 D21 0 H 23 B24 20 A23 17 D22 0 C 23 B25 20 A24 17 D23 0 H 26 B26 23 A25 20 D24 0 H 26 B27 23 A26 20 D25 0 C 15 B28 14 A27 1 D26 0 H 29 B29 15 A28 14 D27 0 N 1 B30 2 A29 3 D28 0 C 31 B31 1 A30 2 D29 0 H 32 B32 31 A31 1 D30 0 C 32 B33 31 A32 1 D31 0 C 34 B34 32 A33 31 D32 0 H 35 B35 34 A34 32 D33 0 C 35 B36 34 A35 32 D34 0 C 37 B37 35 A36 34 D35 0 H 38 B38 37 A37 35 D36 0 C 38 B39 37 A38 35 D37 0 C 34 B40 32 A39 31 D38 0 O 1 B41 2 A40 3 D39 0 C 40 B42 38 A41 37 D40 0 C 43 B43 40 A42 38 D41 0 H 44 B44 43 A43 40 D42 0 H 44 B45 43 A44 40 D43 0 H 44 B46 43 A45 40 D44 0 C 43 B47 40 A46 38 D45 0 H 48 B48 43 A47 40 D46 0 H 48 B49 43 A48 40 D47 0 H 48 B50 43 A49 40 D48 0 C 43 B51 40 A50 38 D49 0 H 52 B52 43 A51 40 D50 0 H 52 B53 43 A52 40 D51 0 H 52 B54 43 A53 40 D52 0 C 37 B55 35 A54 34 D53 0 C 56 B56 37 A55 35 D54 0 H 57 B57 56 A56 37 D55 0 H 57 B58 56 A57 37 D56 0 H 57 B59 56 A58 37 D57 0 C 56 B60 37 A59 35 D58 0 H 61 B61 56 A60 37 D59 0 H 61 B62 56 A61 37 D60 0 H 61 B63 56 A62 37 D61 0 C 56 B64 37 A63 35 D62 0 H 65 B65 56 A64 37 D63 0 H 65 B66 56 A65 37 D64 0 H 65 B67 56 A66 37 D65 0 C 8 B68 6 A67 5 D66 0 C 69 B69 8 A68 6 D67 0 H 70 B70 69 A69 8 D68 0 H 70 B71 69 A70 8 D69 0 H 70 B72 69 A71 8 D70 0 C 69 B73 8 A72 6 D71 0 H 74 B74 69 A73 8 D72 0 H 74 B75 69 A74 8 D73 0 H 74 B76 69 A75 8 D74 0 C 69 B77 8 A76 6 D75 0 H 78 B78 69 A77 8 D76 0 H 78 B79 69 A78 8 D77 0 H 78 B80 69 A79 8 D78 0 C 5 B81 4 A80 3 D79 0 C 82 B82 5 A81 4 D80 0 H 83 B83 82 A82 5 D81 0 H 83 B84 82 A83 5 D82 0 H 83 B85 82 A84 5 D83 0 C 82 B86 5 A85 4 D84 0 H 87 B87 82 A86 5 D85 0 H 87 B88 82 A87 5 D86 0 H 87 B89 82 A88 5 D87 0 C 82 B90 5 A89 4 D88 0 H 91 B91 82 A90 5 D89 0 H 91 B92 82 A91 5 D90 0 H 91 B93 82 A92 5 D91 0 Variables: B1 2.38009 B2 1.87818 B3 1.31704 B4 1.43503 B5 1.36991 B6 0.92942 B7 1.41915 B8 1.35834 B9 0.93073 B10 1.38378 B11 1.44124 B12 0.9304 B13 1.96816 B14 1.46859 B15 0.9805 B16 1.52554 B17 0.96967 B18 0.97023 B19 1.52338 B20 0.97082 B21 0.96992 B22 1.51595 B23 0.97033 B24 0.96974 B25 1.52984 B26 0.97048 B27 0.9702 B28 1.54212 B29 0.9801 B30 1.99335 B31 1.29982 B32 0.93005 B33 1.42885 B34 1.41499 B35 0.93003 B36 1.37804 B37 1.40198 B38 0.9303 B39 1.38979 B40 1.40228 B41 1.86214 B42 1.53264 B43 1.54172 B44 0.96004 B45 0.96145 B46 0.95995 B47 1.52449 B48 0.96032 B49 0.96042 B50 0.96069 B51 1.54481 B52 0.9612 B53 0.96074 B54 0.95944 B55 1.53122 B56 1.5281 B57 0.96076 B58 0.95887 B59 0.95906 B60 1.45572 B61 0.95992 B62 0.96054 B63 0.95899 B64 1.52657 B65 0.96073 B66 0.95944 B67 0.95944 B68 1.52785 B69 1.51365 B70 0.95817 B71 0.96062 B72 0.95919 B73 1.53848 B74 0.96049 B75 0.96158 B76 0.95898 B77 1.45987 B78 0.9587 B79 0.95925 B80 0.95972 B81 1.54241 B82 1.52567 B83 0.95958 B84 0.95982 B85 0.95944 B86 1.54972 B87 0.95978 B88 0.96049 B89 0.95916 B90 1.5314 B91 0.96216 B92 0.95938 B93 0.95941 A1 108.47755 A2 132.67019 A3 118.65091 A4 117.7225 A5 117.65968 A6 124.67904 A7 116.5302 A8 119.2734 A9 122.59898 A10 122.28287 A11 117.2364 A12 93.85726 A13 110.95083 A14 107.57018 A15 117.72948 A16 109.8198 A17 109.83956 A18 109.46234 A19 109.22364 A20 109.19156 A21 111.93195 A22 109.11037 A23 109.1958 A24 112.15571 A25 109.88829 A26 109.90634 A27 106.13248 A28 108.12814 A29 101.78301 A30 124.86126 A31 116.86671 A32 126.22394 A33 116.35512 A34 119.23614 A35 121.51443 A36 116.15762 A37 117.37198 A38 125.26459 A39 122.94677 A40 101.12513 A41 121.24761 A42 112.73899 A43 109.54009 A44 109.49584 A45 109.49995 A46 108.2647 A47 109.51479 A48 109.53016 A49 109.38876 A50 111.23616 A51 109.48078 A52 109.51976 A53 109.52546 A54 123.36198 A55 111.34068 A56 109.41043 A57 109.46952 A58 109.41641 A59 111.77283 A60 109.54052 A61 109.47363 A62 109.56156 A63 107.86903 A64 109.51312 A65 109.5288 A66 109.46438 A67 119.6616 A68 107.93774 A69 109.42959 A70 109.32826 A71 109.39493 A72 108.83906 A73 109.46146 A74 109.47121 A75 109.55142 A76 112.69783 A77 109.35869 A78 109.50073 A79 109.37003 A80 120.43423 A81 110.8836 A82 109.49598 A83 109.55759 A84 109.53764 A85 107.94204 A86 109.39479 A87 109.42179 A88 109.50712 A89 111.14828 A90 109.42814 A91 109.53152 A92 109.60125 D1 87.0339 D2 -179.49872 D3 179.74974 D4 -177.49254 D5 2.54091 D6 -0.95898 D7 -179.68995 D8 3.9362 D9 1.48349 D10 179.32617 D11 90.76821 D12 74.26696 D13 -68.47276 D14 169.82267 D15 -59.37273 D16 59.39648 D17 -179.92159 D18 176.36211 D19 -65.89276 D20 55.22573 D21 -175.79327 D22 66.38706 D23 -54.70907 D24 176.76284 D25 -64.30308 D26 46.47328 D27 72.15975 D28 173.42651 D29 99.53643 D30 174.07399 D31 -5.97429 D32 -177.09362 D33 1.91492 D34 -177.99778 D35 -2.34474 D36 -175.51535 D37 4.45349 D38 6.63999 D39 -93.38103 D40 173.84879 D41 10.6701 D42 -153.38916 D43 86.48313 D44 -33.40054 D45 -108.20916 D46 -61.98508 D47 177.94745 D48 58.03176 D49 130.69942 D50 91.45113 D51 -28.49917 D52 -148.54452 D53 175.29202 D54 3.9401 D55 -48.9824 D56 -169.05867 D57 70.8446 D58 127.6833 D59 -38.12447 D60 -158.03547 D61 81.9657 D62 -113.57541 D63 164.31393 D64 44.36181 D65 -75.70462 D66 178.14155 D67 -65.41165 D68 102.37639 D69 -17.54029 D70 -137.4922 D71 50.45839 D72 -2.43614 D73 -122.2554 D74 117.69497 D75 167.43778 D76 -39.32346 D77 -159.28662 D78 80.62368 D79 0.2241 D80 56.23611 D81 -42.99227 D82 -162.80062 D83 77.10497 D84 -66.9361 D85 119.7112 D86 -0.17498 D87 -120.20831 D88 176.57324 D89 138.78312 D90 18.96037 D91 -101.31099 1 tetrahedral angles replaced. 1 tetrahedral angles replaced. Stoichiometry C36H52ClMnN2O2 Framework group C1[X(C36H52ClMnN2O2)] Deg. of freedom 276 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 25 0 -0.005146 0.680276 0.599322 2 17 0 0.059907 1.048710 2.949820 3 8 0 -1.303365 -0.627898 0.237553 4 6 0 -2.601467 -0.562471 0.024874 5 6 0 -3.321155 -1.780024 -0.217872 6 6 0 -4.671328 -1.690440 -0.431541 7 1 0 -5.142375 -2.482355 -0.553228 8 6 0 -5.402113 -0.474918 -0.481046 9 6 0 -4.694383 0.667093 -0.281021 10 1 0 -5.136469 1.485881 -0.301025 11 6 0 -3.286326 0.638066 -0.042418 12 6 0 -2.622621 1.911066 0.084648 13 1 0 -3.150055 2.674704 0.018908 14 7 0 -1.352118 2.080046 0.283124 15 6 0 -0.756261 3.417486 0.396940 16 1 0 -0.519072 3.556735 1.338077 17 6 0 -1.597261 4.609558 -0.049090 18 1 0 -1.836377 4.511906 -0.983731 19 1 0 -2.416442 4.647043 0.469446 20 6 0 -0.801729 5.893803 0.147203 21 1 0 -1.317111 6.643891 -0.190796 22 1 0 -0.655291 6.036379 1.095340 23 6 0 0.536226 5.845337 -0.563882 24 1 0 1.034788 6.651932 -0.358026 25 1 0 0.387496 5.821505 -1.521849 26 6 0 1.363362 4.625266 -0.154386 27 1 0 2.188247 4.599147 -0.664988 28 1 0 1.591722 4.681786 0.786857 29 6 0 0.555400 3.372530 -0.412783 30 1 0 0.325176 3.348182 -1.365149 31 7 0 1.223791 2.100111 -0.069423 32 6 0 2.465791 1.911080 -0.402950 33 1 0 2.913983 2.632963 -0.781107 34 6 0 3.208160 0.700717 -0.243178 35 6 0 4.571059 0.745224 -0.620949 36 1 0 4.932066 1.546382 -0.925533 37 6 0 5.375165 -0.371613 -0.549576 38 6 0 4.778042 -1.531292 -0.035625 39 1 0 5.321880 -2.277166 0.079986 40 6 0 3.439205 -1.656285 0.315670 41 6 0 2.625381 -0.500408 0.185850 42 8 0 1.328051 -0.604404 0.399967 43 6 0 2.850890 -3.006946 0.738255 44 6 0 3.932135 -4.080369 0.974004 45 1 0 3.557750 -4.951599 0.824074 46 1 0 4.252771 -4.019633 1.878373 47 1 0 4.662430 -3.938210 0.367402 48 6 0 1.944685 -3.504877 -0.381982 49 1 0 1.221735 -2.885660 -0.508949 50 1 0 1.590821 -4.366935 -0.149491 51 1 0 2.452079 -3.576546 -1.194591 52 6 0 2.049556 -2.881494 2.052998 53 1 0 1.127764 -2.699384 1.850432 54 1 0 2.408396 -2.163050 2.580344 55 1 0 2.112075 -3.702091 2.546186 56 6 0 6.824118 -0.398986 -1.043975 57 6 0 7.273752 0.980020 -1.524870 58 1 0 6.613888 1.340401 -2.123004 59 1 0 8.112780 0.901087 -1.982281 60 1 0 7.372605 1.564101 -0.770634 61 6 0 7.733921 -0.896687 -0.022376 62 1 0 7.461023 -0.569206 0.837704 63 1 0 8.625023 -0.591824 -0.211148 64 1 0 7.718983 -1.855555 -0.018680 65 6 0 6.892599 -1.342930 -2.241763 66 1 0 7.713431 -1.196670 -2.719087 67 1 0 6.150274 -1.174391 -2.825784 68 1 0 6.859057 -2.251441 -1.935168 69 6 0 -6.902170 -0.505754 -0.769509 70 6 0 -7.095067 -1.017774 -2.180806 71 1 0 -7.369352 -1.935407 -2.152249 72 1 0 -6.266345 -0.945685 -2.661234 73 1 0 -7.767498 -0.493871 -2.620598 74 6 0 -7.568784 -1.521515 0.174304 75 1 0 -6.897015 -1.945143 0.714487 76 1 0 -8.027052 -2.188647 -0.344880 77 1 0 -8.197306 -1.069362 0.740132 78 6 0 -7.553976 0.772492 -0.500306 79 1 0 -7.182285 1.157444 0.295155 80 1 0 -8.495116 0.632634 -0.378444 81 1 0 -7.410193 1.365377 -1.241171 82 6 0 -2.584616 -3.135200 -0.223126 83 6 0 -1.842150 -3.355759 1.091314 84 1 0 -1.401547 -2.543650 1.350420 85 1 0 -1.187795 -4.048810 0.978345 86 1 0 -2.466231 -3.613194 1.773053 87 6 0 -1.629361 -3.154645 -1.443271 88 1 0 -0.725544 -3.262205 -1.138766 89 1 0 -1.708376 -2.326862 -1.923977 90 1 0 -1.862483 -3.883968 -2.020959 91 6 0 -3.564464 -4.295828 -0.418119 92 1 0 -3.180764 -4.940899 -1.020131 93 1 0 -4.384747 -3.964207 -0.789037 94 1 0 -3.739615 -4.714633 0.427095 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1089299 0.0480347 0.0369325 Standard basis: 6-31G(d) (6D, 7F) There are 762 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1484 primitive gaussians, 762 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6306.2899638793 Hartrees. NAtoms= 94 NActive= 94 NUniq= 94 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. NBasis= 759 RedAO= T EigKep= 2.66D-04 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 ExpMin= 3.84D-02 ExpMax= 5.63D+04 ExpMxC= 8.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. EnCoef did 11 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 17 forward-backward iterations EnCoef did 11 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -3273.49156307 A.U. after 34 cycles NFock= 34 Conv=0.50D-08 -V/T= 2.0020 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -235.51457-101.45475 -27.36881 -23.45628 -23.44645 Alpha occ. eigenvalues -- -23.43961 -19.13544 -19.13113 -14.36887 -14.36344 Alpha occ. eigenvalues -- -10.23850 -10.23610 -10.23564 -10.23226 -10.22219 Alpha occ. eigenvalues -- -10.21706 -10.18989 -10.18601 -10.18279 -10.17909 Alpha occ. eigenvalues -- -10.17873 -10.17831 -10.17774 -10.17478 -10.17461 Alpha occ. eigenvalues -- -10.17452 -10.17290 -10.17238 -10.16987 -10.16912 Alpha occ. eigenvalues -- -10.16812 -10.16579 -10.16424 -10.16059 -10.12940 Alpha occ. eigenvalues -- -10.12558 -10.12417 -10.12415 -10.12241 -10.12084 Alpha occ. eigenvalues -- -10.11582 -10.11328 -10.10780 -10.10686 -10.10131 Alpha occ. eigenvalues -- -10.09941 -9.37066 -7.13106 -7.12723 -7.12616 Alpha occ. eigenvalues -- -3.17657 -2.04752 -2.03198 -2.02059 -1.00790 Alpha occ. eigenvalues -- -1.00243 -0.96222 -0.93840 -0.86776 -0.86443 Alpha occ. eigenvalues -- -0.85939 -0.83211 -0.83123 -0.81562 -0.81277 Alpha occ. eigenvalues -- -0.78638 -0.78400 -0.75764 -0.74855 -0.72967 Alpha occ. eigenvalues -- -0.72761 -0.72327 -0.72113 -0.72041 -0.71565 Alpha occ. eigenvalues -- -0.71533 -0.70702 -0.70498 -0.70096 -0.69580 Alpha occ. eigenvalues -- -0.68723 -0.67514 -0.63799 -0.63587 -0.62750 Alpha occ. eigenvalues -- -0.62384 -0.61673 -0.59811 -0.59349 -0.56663 Alpha occ. eigenvalues -- -0.56108 -0.54611 -0.53123 -0.52643 -0.51999 Alpha occ. eigenvalues -- -0.51726 -0.50990 -0.50136 -0.49386 -0.48521 Alpha occ. eigenvalues -- -0.47657 -0.47521 -0.46981 -0.46950 -0.46467 Alpha occ. eigenvalues -- -0.46333 -0.46150 -0.46040 -0.45729 -0.45613 Alpha occ. eigenvalues -- -0.45042 -0.44738 -0.44649 -0.44083 -0.43892 Alpha occ. eigenvalues -- -0.43569 -0.43052 -0.42676 -0.42568 -0.42084 Alpha occ. eigenvalues -- -0.41781 -0.41393 -0.40944 -0.40819 -0.40781 Alpha occ. eigenvalues -- -0.40495 -0.40351 -0.39704 -0.39097 -0.38934 Alpha occ. eigenvalues -- -0.38686 -0.38459 -0.38341 -0.38252 -0.38108 Alpha occ. eigenvalues -- -0.37523 -0.37114 -0.36828 -0.36351 -0.36229 Alpha occ. eigenvalues -- -0.35682 -0.34785 -0.34242 -0.34076 -0.33726 Alpha occ. eigenvalues -- -0.33416 -0.33137 -0.32549 -0.32304 -0.32129 Alpha occ. eigenvalues -- -0.31825 -0.31716 -0.31497 -0.31296 -0.31210 Alpha occ. eigenvalues -- -0.30364 -0.30084 -0.29963 -0.29388 -0.29099 Alpha occ. eigenvalues -- -0.27636 -0.27254 -0.25739 -0.25111 -0.23958 Alpha occ. eigenvalues -- -0.23557 -0.21419 -0.20569 -0.20159 -0.18769 Alpha virt. eigenvalues -- -0.08341 -0.07342 -0.05194 -0.04623 0.01391 Alpha virt. eigenvalues -- 0.02067 0.02475 0.04584 0.05016 0.05762 Alpha virt. eigenvalues -- 0.08288 0.08790 0.09238 0.10413 0.11174 Alpha virt. eigenvalues -- 0.11293 0.12081 0.13135 0.13633 0.14070 Alpha virt. eigenvalues -- 0.14566 0.14915 0.15329 0.15543 0.15991 Alpha virt. eigenvalues -- 0.16087 0.16635 0.16772 0.17025 0.17298 Alpha virt. eigenvalues -- 0.17362 0.17512 0.17903 0.17988 0.18130 Alpha virt. eigenvalues -- 0.18364 0.18794 0.18879 0.18971 0.19261 Alpha virt. eigenvalues -- 0.19591 0.19774 0.20000 0.20027 0.20173 Alpha virt. eigenvalues -- 0.20285 0.20454 0.20589 0.20847 0.21079 Alpha virt. eigenvalues -- 0.21174 0.21327 0.21634 0.22016 0.22134 Alpha virt. eigenvalues -- 0.22423 0.22764 0.22932 0.23218 0.23559 Alpha virt. eigenvalues -- 0.23813 0.23987 0.24223 0.24366 0.24454 Alpha virt. eigenvalues -- 0.24989 0.25042 0.25477 0.25596 0.26184 Alpha virt. eigenvalues -- 0.26393 0.26532 0.26956 0.27435 0.27828 Alpha virt. eigenvalues -- 0.28073 0.28356 0.28782 0.29454 0.29735 Alpha virt. eigenvalues -- 0.29979 0.30366 0.30615 0.30649 0.31086 Alpha virt. eigenvalues -- 0.31849 0.31887 0.32687 0.32890 0.33571 Alpha virt. eigenvalues -- 0.33657 0.34782 0.35468 0.35647 0.36280 Alpha virt. eigenvalues -- 0.37434 0.38329 0.38559 0.39643 0.40209 Alpha virt. eigenvalues -- 0.40746 0.40879 0.41948 0.43127 0.43897 Alpha virt. eigenvalues -- 0.45061 0.46051 0.47055 0.47683 0.47946 Alpha virt. eigenvalues -- 0.48436 0.49100 0.49440 0.49589 0.49786 Alpha virt. eigenvalues -- 0.50131 0.50666 0.51087 0.51570 0.52042 Alpha virt. eigenvalues -- 0.52762 0.52947 0.53413 0.53612 0.53769 Alpha virt. eigenvalues -- 0.54406 0.54712 0.55374 0.55764 0.56720 Alpha virt. eigenvalues -- 0.56954 0.57408 0.57542 0.57630 0.58283 Alpha virt. eigenvalues -- 0.58524 0.59155 0.59254 0.59870 0.60420 Alpha virt. eigenvalues -- 0.60999 0.61140 0.61611 0.62111 0.62264 Alpha virt. eigenvalues -- 0.62651 0.62808 0.62917 0.63761 0.63873 Alpha virt. eigenvalues -- 0.64530 0.64873 0.64977 0.65416 0.65786 Alpha virt. eigenvalues -- 0.66090 0.66374 0.66675 0.66814 0.67158 Alpha virt. eigenvalues -- 0.68107 0.68375 0.68505 0.69034 0.69206 Alpha virt. eigenvalues -- 0.70291 0.70787 0.70899 0.70990 0.71474 Alpha virt. eigenvalues -- 0.71548 0.72050 0.72229 0.72880 0.74012 Alpha virt. eigenvalues -- 0.74203 0.74484 0.75111 0.75480 0.76332 Alpha virt. eigenvalues -- 0.77021 0.77347 0.77543 0.78526 0.78924 Alpha virt. eigenvalues -- 0.79273 0.79486 0.80259 0.80591 0.80740 Alpha virt. eigenvalues -- 0.81571 0.81631 0.81956 0.82484 0.83546 Alpha virt. eigenvalues -- 0.83720 0.85060 0.85704 0.86133 0.86791 Alpha virt. eigenvalues -- 0.87306 0.88017 0.88494 0.88961 0.89054 Alpha virt. eigenvalues -- 0.89803 0.90078 0.90329 0.90846 0.91567 Alpha virt. eigenvalues -- 0.91930 0.92077 0.92668 0.93231 0.93381 Alpha virt. eigenvalues -- 0.93932 0.94623 0.94983 0.95256 0.95877 Alpha virt. eigenvalues -- 0.96338 0.96439 0.96988 0.97109 0.97853 Alpha virt. eigenvalues -- 0.98228 0.98625 0.99152 0.99554 0.99724 Alpha virt. eigenvalues -- 1.00199 1.00635 1.00913 1.01003 1.01484 Alpha virt. eigenvalues -- 1.01925 1.02283 1.02529 1.02702 1.02798 Alpha virt. eigenvalues -- 1.03325 1.03429 1.03636 1.03962 1.04486 Alpha virt. eigenvalues -- 1.04572 1.04815 1.05104 1.05282 1.05609 Alpha virt. eigenvalues -- 1.06040 1.06195 1.06511 1.07109 1.07209 Alpha virt. eigenvalues -- 1.07772 1.08475 1.08557 1.09241 1.09672 Alpha virt. eigenvalues -- 1.10501 1.10822 1.11389 1.11678 1.12049 Alpha virt. eigenvalues -- 1.12662 1.12982 1.13650 1.13884 1.14322 Alpha virt. eigenvalues -- 1.14599 1.14940 1.15301 1.15640 1.15739 Alpha virt. eigenvalues -- 1.16094 1.16712 1.17126 1.17678 1.18758 Alpha virt. eigenvalues -- 1.19574 1.19972 1.20254 1.20728 1.21302 Alpha virt. eigenvalues -- 1.21639 1.21998 1.22543 1.23479 1.23737 Alpha virt. eigenvalues -- 1.24512 1.24889 1.26146 1.27143 1.27382 Alpha virt. eigenvalues -- 1.27772 1.28890 1.29151 1.30053 1.30703 Alpha virt. eigenvalues -- 1.31480 1.32502 1.33725 1.34039 1.34326 Alpha virt. eigenvalues -- 1.35373 1.35899 1.36934 1.37391 1.38635 Alpha virt. eigenvalues -- 1.38971 1.39401 1.39849 1.41066 1.41350 Alpha virt. eigenvalues -- 1.42114 1.42332 1.43571 1.44353 1.45161 Alpha virt. eigenvalues -- 1.45784 1.46170 1.47630 1.48234 1.49043 Alpha virt. eigenvalues -- 1.50703 1.51226 1.52002 1.52091 1.53586 Alpha virt. eigenvalues -- 1.54770 1.55434 1.55570 1.56135 1.56701 Alpha virt. eigenvalues -- 1.57578 1.58500 1.59245 1.60072 1.61676 Alpha virt. eigenvalues -- 1.63767 1.64771 1.65876 1.66676 1.67222 Alpha virt. eigenvalues -- 1.68055 1.68846 1.69851 1.70618 1.71071 Alpha virt. eigenvalues -- 1.71511 1.72737 1.73446 1.74467 1.74933 Alpha virt. eigenvalues -- 1.75043 1.75775 1.76159 1.76668 1.77150 Alpha virt. eigenvalues -- 1.77993 1.78461 1.78680 1.79465 1.79973 Alpha virt. eigenvalues -- 1.80347 1.81110 1.82787 1.83201 1.83613 Alpha virt. eigenvalues -- 1.84604 1.85331 1.86148 1.87244 1.87331 Alpha virt. eigenvalues -- 1.88056 1.88505 1.89346 1.90248 1.91319 Alpha virt. eigenvalues -- 1.91846 1.92136 1.92543 1.93028 1.93749 Alpha virt. eigenvalues -- 1.94151 1.94606 1.95383 1.95481 1.96116 Alpha virt. eigenvalues -- 1.97093 1.97396 1.97912 1.98039 1.98561 Alpha virt. eigenvalues -- 1.99394 1.99743 2.00314 2.00701 2.00930 Alpha virt. eigenvalues -- 2.01628 2.02311 2.02786 2.03154 2.04029 Alpha virt. eigenvalues -- 2.04830 2.05246 2.05723 2.07256 2.08119 Alpha virt. eigenvalues -- 2.08263 2.08625 2.09124 2.09931 2.10293 Alpha virt. eigenvalues -- 2.10838 2.11433 2.11757 2.12218 2.14235 Alpha virt. eigenvalues -- 2.14596 2.14674 2.14981 2.15340 2.16300 Alpha virt. eigenvalues -- 2.16793 2.18106 2.18708 2.18853 2.19429 Alpha virt. eigenvalues -- 2.20163 2.21014 2.21783 2.22209 2.24027 Alpha virt. eigenvalues -- 2.24473 2.24971 2.25736 2.26813 2.27266 Alpha virt. eigenvalues -- 2.28588 2.29331 2.30120 2.30317 2.31446 Alpha virt. eigenvalues -- 2.31743 2.31922 2.32957 2.33287 2.34768 Alpha virt. eigenvalues -- 2.34877 2.35390 2.35849 2.36766 2.37339 Alpha virt. eigenvalues -- 2.38699 2.39692 2.39745 2.41356 2.42463 Alpha virt. eigenvalues -- 2.43686 2.44497 2.45250 2.45864 2.46290 Alpha virt. eigenvalues -- 2.46866 2.47506 2.48449 2.48577 2.48772 Alpha virt. eigenvalues -- 2.49579 2.49729 2.49927 2.50259 2.50639 Alpha virt. eigenvalues -- 2.51138 2.51661 2.51937 2.52294 2.52948 Alpha virt. eigenvalues -- 2.53658 2.54359 2.55295 2.55375 2.56410 Alpha virt. eigenvalues -- 2.56907 2.57708 2.58403 2.58594 2.59629 Alpha virt. eigenvalues -- 2.60081 2.60933 2.61659 2.61671 2.61915 Alpha virt. eigenvalues -- 2.62222 2.63437 2.63723 2.64767 2.65569 Alpha virt. eigenvalues -- 2.65898 2.66872 2.66987 2.67342 2.69153 Alpha virt. eigenvalues -- 2.69416 2.71313 2.71534 2.72346 2.73329 Alpha virt. eigenvalues -- 2.73626 2.74126 2.75461 2.76120 2.76661 Alpha virt. eigenvalues -- 2.77399 2.77664 2.78307 2.78819 2.79806 Alpha virt. eigenvalues -- 2.81199 2.81681 2.82329 2.84992 2.85404 Alpha virt. eigenvalues -- 2.86067 2.88790 2.89429 2.90566 2.94258 Alpha virt. eigenvalues -- 2.94906 2.97272 2.98794 3.01320 3.03200 Alpha virt. eigenvalues -- 3.05235 3.07700 3.09369 3.10117 3.12767 Alpha virt. eigenvalues -- 3.16467 3.18960 3.22179 3.39357 3.42804 Alpha virt. eigenvalues -- 3.50952 3.52220 4.10374 4.12388 4.14213 Alpha virt. eigenvalues -- 4.17134 4.18585 4.19076 4.19308 4.20834 Alpha virt. eigenvalues -- 4.25141 4.25466 4.27158 4.30040 4.30335 Alpha virt. eigenvalues -- 4.30692 4.31057 4.32910 4.36515 4.37134 Alpha virt. eigenvalues -- 4.37940 4.38483 4.39089 4.40218 4.40818 Alpha virt. eigenvalues -- 4.41339 4.42196 4.43768 4.45031 4.46708 Alpha virt. eigenvalues -- 4.50467 4.50928 4.57662 4.58235 4.59778 Alpha virt. eigenvalues -- 4.61478 4.70299 4.75149 4.79309 4.80933 Alpha virt. eigenvalues -- 4.84086 4.93032 4.93588 16.68615 Condensed to atoms (all electrons): Mulliken charges: 1 1 Mn 1.099192 2 Cl -0.474077 3 O -0.696558 4 C 0.335089 5 C 0.100610 6 C -0.240978 7 H 0.092305 8 C 0.158701 9 C -0.254653 10 H 0.081541 11 C 0.120337 12 C 0.116548 13 H 0.129883 14 N -0.583075 15 C 0.021350 16 H 0.200514 17 C -0.302763 18 H 0.151136 19 H 0.164603 20 C -0.280607 21 H 0.151293 22 H 0.160053 23 C -0.284866 24 H 0.153457 25 H 0.149205 26 C -0.294325 27 H 0.156171 28 H 0.175445 29 C 0.033910 30 H 0.165395 31 N -0.600133 32 C 0.124888 33 H 0.126674 34 C 0.130161 35 C -0.265501 36 H 0.083258 37 C 0.198083 38 C -0.244301 39 H 0.089730 40 C 0.119542 41 C 0.330778 42 O -0.687715 43 C -0.034257 44 C -0.461143 45 H 0.149681 46 H 0.157384 47 H 0.153096 48 C -0.470991 49 H 0.217239 50 H 0.144004 51 H 0.141744 52 C -0.463625 53 H 0.196808 54 H 0.169764 55 H 0.138599 56 C -0.077728 57 C -0.449001 58 H 0.153833 59 H 0.151300 60 H 0.153748 61 C -0.428276 62 H 0.161156 63 H 0.150657 64 H 0.151654 65 C -0.430906 66 H 0.148521 67 H 0.156970 68 H 0.149510 69 C -0.018103 70 C -0.454466 71 H 0.154866 72 H 0.164552 73 H 0.153399 74 C -0.465855 75 H 0.167723 76 H 0.148796 77 H 0.153851 78 C -0.457568 79 H 0.161887 80 H 0.157016 81 H 0.147492 82 C -0.004596 83 C -0.481754 84 H 0.229013 85 H 0.144869 86 H 0.145714 87 C -0.467089 88 H 0.176457 89 H 0.163096 90 H 0.141958 91 C -0.469788 92 H 0.151455 93 H 0.161682 94 H 0.155356 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn 1.099192 2 Cl -0.474077 3 O -0.696558 4 C 0.335089 5 C 0.100610 6 C -0.148673 8 C 0.158701 9 C -0.173112 11 C 0.120337 12 C 0.246431 14 N -0.583075 15 C 0.221864 17 C 0.012975 20 C 0.030740 23 C 0.017796 26 C 0.037291 29 C 0.199304 31 N -0.600133 32 C 0.251562 34 C 0.130161 35 C -0.182243 37 C 0.198083 38 C -0.154571 40 C 0.119542 41 C 0.330778 42 O -0.687715 43 C -0.034257 44 C -0.000982 48 C 0.031996 52 C 0.041545 56 C -0.077728 57 C 0.009881 61 C 0.035191 65 C 0.024094 69 C -0.018103 70 C 0.018351 74 C 0.004515 78 C 0.008827 82 C -0.004596 83 C 0.037842 87 C 0.014422 91 C -0.001296 Electronic spatial extent (au): = 29784.1970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0299 Y= 4.7610 Z= -5.9959 Tot= 7.6563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -232.6116 YY= -233.8648 ZZ= -283.9413 XY= -1.2353 XZ= -2.0206 YZ= -7.1428 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.5276 YY= 16.2745 ZZ= -33.8021 XY= -1.2353 XZ= -2.0206 YZ= -7.1428 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4677 YYY= 129.0940 ZZZ= -33.0245 XYY= -2.9508 XXY= 10.6403 XXZ= -29.9827 XZZ= 3.1052 YZZ= -4.5429 YYZ= -0.7261 XYZ= -11.0653 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25295.9008 YYYY= -10219.3540 ZZZZ= -2373.7950 XXXY= -8.2465 XXXZ= -72.5212 YYYX= -25.0072 YYYZ= -2.8518 ZZZX= -7.5486 ZZZY= -58.2201 XXYY= -6157.9363 XXZZ= -4886.2886 YYZZ= -2187.5028 XXYZ= 9.9310 YYXZ= 2.6831 ZZXY= 0.7016 N-N= 6.306289963879D+03 E-N=-2.030517254664D+04 KE= 3.266957693806D+03 1\1\GINC-COMPUTE-0-42\SP\RB3LYP\6-31G(d)\C36H52Cl1Mn1N2O2\BESSELMAN\27 -Nov-2013\0\\#N B3LYP/6-31G(d) SP Geom=Connectivity\\C36H52O2N2ClMn Ja cobson Cat\\0,1\Mn\Cl,1,2.3800875\O,1,1.8781823,2,108.47755\C,3,1.3170 353,1,132.67019,2,87.033898,0\C,4,1.4350302,3,118.65091,1,-179.49872,0 \C,5,1.3699076,4,117.7225,3,179.74974,0\H,6,0.9294204,5,117.65968,4,-1 77.49254,0\C,6,1.4191516,5,124.67904,4,2.5409101,0\C,8,1.3583375,6,116 .5302,5,-0.9589786,0\H,9,0.9307277,8,119.2734,6,-179.68995,0\C,4,1.383 7807,3,122.59898,1,3.9361996,0\C,11,1.4412422,4,122.28287,3,1.4834852, 0\H,12,0.9304039,11,117.2364,4,179.32617,0\N,1,1.9681643,2,93.857257,3 ,90.768209,0\C,14,1.4685862,1,110.95083,2,74.266956,0\H,15,0.9805038,1 4,107.57018,1,-68.472758,0\C,15,1.5255358,14,117.72948,1,169.82267,0\H ,17,0.9696732,15,109.8198,14,-59.372725,0\H,17,0.9702279,15,109.83956, 14,59.396485,0\C,17,1.5233802,15,109.46234,14,-179.92159,0\H,20,0.9708 213,17,109.22364,15,176.36211,0\H,20,0.9699153,17,109.19156,15,-65.892 756,0\C,20,1.5159533,17,111.93195,15,55.225731,0\H,23,0.9703279,20,109 .11037,17,-175.79327,0\H,23,0.9697367,20,109.1958,17,66.387063,0\C,23, 1.5298412,20,112.15571,17,-54.709069,0\H,26,0.9704802,23,109.88829,20, 176.76284,0\H,26,0.9701965,23,109.90634,20,-64.303075,0\C,15,1.5421177 ,14,106.13248,1,46.473275,0\H,29,0.9801005,15,108.12814,14,72.159754,0 \N,1,1.9933483,2,101.78301,3,173.42651,0\C,31,1.2998219,1,124.86126,2, 99.536434,0\H,32,0.9300505,31,116.86671,1,174.07399,0\C,32,1.4288518,3 1,126.22394,1,-5.9742857,0\C,34,1.414986,32,116.35512,31,-177.09362,0\ H,35,0.9300277,34,119.23614,32,1.9149171,0\C,35,1.3780441,34,121.51443 ,32,-177.99778,0\C,37,1.4019832,35,116.15762,34,-2.3447404,0\H,38,0.93 02976,37,117.37198,35,-175.51535,0\C,38,1.3897899,37,125.26459,35,4.45 34937,0\C,34,1.402283,32,122.94677,31,6.6399859,0\O,1,1.8621384,2,101. 12513,3,-93.381033,0\C,40,1.5326379,38,121.24761,37,173.84879,0\C,43,1 .5417215,40,112.73899,38,10.6701,0\H,44,0.9600442,43,109.54009,40,-153 .38916,0\H,44,0.9614466,43,109.49584,40,86.483127,0\H,44,0.959951,43,1 09.49995,40,-33.400542,0\C,43,1.524491,40,108.2647,38,-108.20916,0\H,4 8,0.9603161,43,109.51479,40,-61.985076,0\H,48,0.9604248,43,109.53016,4 0,177.94745,0\H,48,0.9606865,43,109.38876,40,58.031763,0\C,43,1.544805 3,40,111.23616,38,130.69942,0\H,52,0.9611961,43,109.48078,40,91.451131 ,0\H,52,0.9607402,43,109.51976,40,-28.499165,0\H,52,0.9594386,43,109.5 2546,40,-148.54452,0\C,37,1.5312232,35,123.36198,34,175.29202,0\C,56,1 .5280996,37,111.34068,35,3.9401014,0\H,57,0.9607597,56,109.41043,37,-4 8.982402,0\H,57,0.9588656,56,109.46952,37,-169.05867,0\H,57,0.9590592, 56,109.41641,37,70.8446,0\C,56,1.4557171,37,111.77283,35,127.6833,0\H, 61,0.9599243,56,109.54052,37,-38.124475,0\H,61,0.960541,56,109.47363,3 7,-158.03547,0\H,61,0.9589915,56,109.56156,37,81.9657,0\C,56,1.52657,3 7,107.86903,35,-113.57541,0\H,65,0.9607265,56,109.51312,37,164.31393,0 \H,65,0.9594438,56,109.5288,37,44.361813,0\H,65,0.9594362,56,109.46438 ,37,-75.704617,0\C,8,1.5278523,6,119.6616,5,178.14155,0\C,69,1.5136489 ,8,107.93774,6,-65.411648,0\H,70,0.9581744,69,109.42959,8,102.37639,0\ H,70,0.9606186,69,109.32826,8,-17.540288,0\H,70,0.9591949,69,109.39493 ,8,-137.4922,0\C,69,1.5384822,8,108.83906,6,50.45839,0\H,74,0.9604853, 69,109.46146,8,-2.4361363,0\H,74,0.9615751,69,109.47122063,8,-122.2554 ,0\H,74,0.9589805,69,109.55142,8,117.69497,0\C,69,1.4598747,8,112.6978 3,6,167.43778,0\H,78,0.9586973,69,109.35869,8,-39.323457,0\H,78,0.9592 472,69,109.50073,8,-159.28662,0\H,78,0.9597224,69,109.37003,8,80.62368 3,0\C,5,1.542407,4,120.43423,3,0.2241005,0\C,82,1.5256653,5,110.8836,4 ,56.236108,0\H,83,0.959577,82,109.49598,5,-42.992271,0\H,83,0.959824,8 2,109.55759,5,-162.80062,0\H,83,0.9594363,82,109.53764,5,77.104967,0\C ,82,1.5497239,5,107.94204,4,-66.936099,0\H,87,0.95978,82,109.39479,5,1 19.7112,0\H,87,0.9604928,82,109.42179,5,-0.174977,0\H,87,0.9591566,82, 109.50712,5,-120.20831,0\C,82,1.5313986,5,111.14828,4,176.57324,0\H,91 ,0.9621646,82,109.42814,5,138.78312,0\H,91,0.9593836,82,109.53152,5,18 .960366,0\H,91,0.9594072,82,109.60125,5,-101.31099,0\\Version=EM64L-G0 9RevD.01\State=1-A\HF=-3273.4915631\RMSD=4.967e-09\Dipole=-1.5865467,- 1.5483287,-2.0393442\Quadrupole=12.2747223,13.6481844,-25.9229067,-0.1 549137,-0.0272228,-0.8368865\PG=C01 [X(C36H52Cl1Mn1N2O2)]\\@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 2 hours 0 minutes 23.7 seconds. File lengths (MBytes): RWF= 298 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 20:32:01 2013.