Entering Gaussian System, Link 0=g09 Input=ind3.com Output=ind3.log Initial command: /sfs1/sware/g09/l1.exe /sfs1/phd/bt10d006/gaussian/dar/Gau-26117.inp -scrdir=/sfs1/phd/bt10d006/gaussian/dar/ Entering Link 1 = /sfs1/sware/g09/l1.exe PID= 26118. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 19-Jun-2012 ****************************************** %chk=ind3.chk %mem=8GB %nproc=1 Will use up to 1 processors via shared memory. -------------- # pop = chelpg -------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,15=8,20=3,28=1/1,2; 99/5=1,9=1/99; --------------------- indinavir ESP charges --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 N 4 B5 3 A4 2 D3 0 C 6 B6 4 A5 3 D4 0 C 7 B7 6 A6 4 D5 0 C 7 B8 6 A7 4 D6 0 C 7 B9 6 A8 4 D7 0 N 3 B10 2 A9 1 D8 0 C 11 B11 3 A10 2 D9 0 C 1 B12 2 A11 3 D10 0 C 11 B13 3 A12 2 D11 0 C 14 B14 11 A13 3 D12 0 O 15 B15 14 A14 11 D13 0 C 15 B16 14 A15 11 D14 0 C 17 B17 15 A16 14 D15 0 C 18 B18 17 A17 15 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 23 B23 22 A22 21 D21 0 C 20 B24 19 A23 18 D22 0 C 18 B25 17 A24 15 D23 0 O 26 B26 18 A25 17 D24 0 N 26 B27 18 A26 17 D25 0 C 28 B28 26 A27 18 D26 0 C 29 B29 28 A28 26 D27 0 O 30 B30 29 A29 28 D28 0 C 30 B31 29 A30 28 D29 0 C 32 B32 30 A31 29 D30 0 C 33 B33 32 A32 30 D31 0 C 34 B34 33 A33 32 D32 0 C 35 B35 34 A34 33 D33 0 C 36 B36 35 A35 34 D34 0 C 37 B37 36 A36 35 D35 0 C 1 B38 13 A37 12 D36 0 C 39 B39 1 A38 13 D37 0 C 40 B40 39 A39 1 D38 0 N 41 B41 40 A40 39 D39 0 C 42 B42 41 A41 40 D40 0 C 43 B43 42 A42 41 D41 0 C 44 B44 43 A43 42 D42 0 H 2 B45 1 A44 13 D43 0 H 2 B46 1 A45 13 D44 0 H 3 B47 2 A46 1 D45 0 H 8 B48 7 A47 6 D46 0 H 8 B49 7 A48 6 D47 0 H 8 B50 7 A49 6 D48 0 H 9 B51 7 A50 6 D49 0 H 9 B52 7 A51 6 D50 0 H 9 B53 7 A52 6 D51 0 H 10 B54 7 A53 6 D52 0 H 10 B55 7 A54 6 D53 0 H 10 B56 7 A55 6 D54 0 H 12 B57 11 A56 3 D55 0 H 12 B58 11 A57 3 D56 0 H 13 B59 1 A58 39 D57 0 H 13 B60 1 A59 39 D58 0 H 14 B61 11 A60 3 D59 0 H 14 B62 11 A61 3 D60 0 H 15 B63 14 A62 11 D61 0 H 16 B64 15 A63 14 D62 0 H 17 B65 15 A64 14 D63 0 H 17 B66 15 A65 14 D64 0 H 18 B67 17 A66 15 D65 0 H 19 B68 18 A67 17 D66 0 H 19 B69 18 A68 17 D67 0 H 21 B70 20 A69 19 D68 0 H 22 B71 21 A70 20 D69 0 H 23 B72 22 A71 21 D70 0 H 24 B73 23 A72 22 D71 0 H 25 B74 20 A73 19 D72 0 H 29 B75 28 A74 26 D73 0 H 30 B76 29 A75 28 D74 0 H 31 B77 30 A76 29 D75 0 H 32 B78 30 A77 29 D76 0 H 32 B79 30 A78 29 D77 0 H 34 B80 33 A79 32 D78 0 H 35 B81 34 A80 33 D79 0 H 36 B82 35 A81 34 D80 0 H 37 B83 36 A82 35 D81 0 H 39 B84 1 A83 13 D82 0 H 39 B85 1 A84 13 D83 0 H 41 B86 40 A85 39 D84 0 H 43 B87 42 A86 41 D85 0 H 44 B88 43 A87 42 D86 0 H 45 B89 44 A88 43 D87 0 H 28 B90 26 A89 18 D88 0 H 6 B91 4 A90 3 D89 0 Variables: B1 1.53858 B2 1.52253 B3 1.50763 B4 1.24021 B5 1.32188 B6 1.47098 B7 1.54534 B8 1.4761 B9 1.49466 B10 1.51148 B11 1.45334 B12 1.42844 B13 1.45167 B14 1.54829 B15 1.42123 B16 1.52037 B17 1.55474 B18 1.54524 B19 1.5027 B20 1.39829 B21 1.39416 B22 1.36585 B23 1.38736 B24 1.36959 B25 1.50618 B26 1.24973 B27 1.32316 B28 1.44484 B29 1.54608 B30 1.45092 B31 1.53469 B32 1.51676 B33 1.36875 B34 1.36552 B35 1.37949 B36 1.37036 B37 1.35643 B38 1.46941 B39 1.51493 B40 1.42257 B41 1.40266 B42 1.3644 B43 1.37759 B44 1.37071 B45 1.07 B46 1.07 B47 1.07 B48 1.07 B49 1.07 B50 1.07 B51 1.07 B52 1.07 B53 1.07 B54 1.07 B55 1.07 B56 1.07 B57 1.07 B58 1.07 B59 1.07 B60 1.07 B61 1.07 B62 1.07 B63 1.07 B64 0.96 B65 1.07 B66 1.07 B67 1.07 B68 1.07 B69 1.07 B70 1.07 B71 1.07 B72 1.07 B73 1.07 B74 1.07 B75 1.07 B76 1.07 B77 0.96 B78 1.07 B79 1.07 B80 1.07 B81 1.07 B82 1.07 B83 1.07 B84 1.07 B85 1.07 B86 1.07 B87 1.07 B88 1.07 B89 1.07 B90 1. B91 1. A1 110.39482 A2 107.19014 A3 120.85047 A4 115.04049 A5 125.5229 A6 106.27188 A7 110.01302 A8 109.51206 A9 107.71829 A10 109.53057 A11 106.44837 A12 111.34398 A13 111.82213 A14 109.35084 A15 109.30202 A16 114.43669 A17 108.42841 A18 114.03557 A19 120.23036 A20 119.30437 A21 120.86006 A22 119.84624 A23 120.47546 A24 112.43537 A25 122.83193 A26 115.47659 A27 121.36244 A28 111.96455 A29 108.20081 A30 102.40498 A31 106.52001 A32 134.11595 A33 118.37 A34 123.5799 A35 118.56016 A36 121.63232 A37 109.94627 A38 113.67686 A39 119.29036 A40 120.43145 A41 115.52826 A42 126.52451 A43 116.84371 A44 106.58129 A45 106.58129 A46 112.73883 A47 109.47122 A48 109.47122 A49 109.47122 A50 109.47122 A51 109.47122 A52 109.47122 A53 109.47122 A54 109.47122 A55 109.47122 A56 106.37071 A57 106.37071 A58 106.35419 A59 106.35419 A60 106.2745 A61 106.2745 A62 109.54944 A63 109.47122 A64 105.70709 A65 105.70709 A66 107.60162 A67 105.79459 A68 105.79459 A69 120.34782 A70 119.56997 A71 120.07688 A72 120.24577 A73 119.44839 A74 101.135 A75 114.24921 A76 109.47122 A77 107.4031 A78 107.4031 A79 120.815 A80 118.21005 A81 120.71992 A82 119.18384 A83 105.8727 A84 105.8727 A85 119.78427 A86 116.73774 A87 121.57815 A88 119.41763 A89 119.31878 A90 117.23855 D1 179.54841 D2 71.62139 D3 -106.17268 D4 -178.97037 D5 -177.34626 D6 61.59416 D7 -60.71521 D8 -60.50346 D9 58.12846 D10 61.84157 D11 178.68247 D12 144.07625 D13 151.51892 D14 -89.07838 D15 179.29645 D16 170.1981 D17 173.90765 D18 63.33341 D19 -178.14877 D20 -1.25272 D21 -1.38878 D22 -118.30802 D23 -70.93114 D24 -43.21229 D25 138.41145 D26 169.26636 D27 -139.01862 D28 -44.31704 D29 -158.30756 D30 31.23015 D31 161.10912 D32 -179.46207 D33 -3.0065 D34 3.06537 D35 -1.58079 D36 -175.95942 D37 -173.87858 D38 57.7005 D39 178.5471 D40 0.92184 D41 0.96973 D42 0.66199 D43 177.20607 D44 -53.52293 D45 59.37881 D46 -180. D47 60. D48 -60. D49 180. D50 -60. D51 60. D52 0. D53 -120. D54 120. D55 57.5659 D56 -173.42506 D57 -60.45377 D58 68.53493 D59 28.52177 D60 -100.36926 D61 31.23492 D62 11.80934 D63 63.40445 D64 -64.81154 D65 48.36937 D66 58.06654 D67 -70.25125 D68 1.85123 D69 178.74728 D70 178.61122 D71 -178.20018 D72 -1.47535 D73 -17.54792 D74 77.46604 D75 12.39398 D76 -83.59815 D77 146.05845 D78 0.53793 D79 176.9935 D80 -176.93463 D81 178.41921 D82 70.3261 D83 -58.08327 D84 -1.4529 D85 -179.03027 D86 -179.33801 D87 175.70269 D88 -10.73364 D89 1.02963 11 tetrahedral angles replaced. 11 tetrahedral angles replaced. Stoichiometry C36H47N5O4 Framework group C1[X(C36H47N5O4)] Deg. of freedom 270 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 7 0 4.224120 -2.026396 0.490380 2 6 0 3.940002 -0.655575 -0.147868 3 6 0 3.252123 0.263160 0.852553 4 6 0 3.019118 1.581669 0.159599 5 8 0 2.162396 1.689604 -0.730623 6 7 0 3.816675 2.563733 0.542760 7 6 0 3.776630 3.944231 0.036399 8 6 0 4.936713 4.693586 0.729771 9 6 0 2.469820 4.557601 0.344459 10 6 0 4.035596 3.943745 -1.435659 11 7 0 1.947502 -0.386871 1.252532 12 6 0 2.211785 -1.699922 1.816657 13 6 0 2.954599 -2.582579 0.835969 14 6 0 1.237522 0.413326 2.233841 15 6 0 -0.295444 0.353517 2.024918 16 8 0 -0.948619 0.546933 3.272250 17 6 0 -0.715416 1.456405 1.066390 18 6 0 -2.238705 1.494642 0.757635 19 6 0 -2.547716 2.795846 -0.016417 20 6 0 -3.964723 2.894463 -0.506802 21 6 0 -5.023865 2.937853 0.405089 22 6 0 -6.332972 2.990162 -0.071556 23 6 0 -6.589404 3.025032 -1.412662 24 6 0 -5.537131 3.037576 -2.316733 25 6 0 -4.231612 2.976531 -1.847625 26 6 0 -2.680597 0.338000 -0.099970 27 8 0 -2.031315 -0.056721 -1.092160 28 7 0 -3.829192 -0.220590 0.245651 29 6 0 -4.486764 -1.180025 -0.611472 30 6 0 -6.016921 -0.963068 -0.655221 31 8 0 -6.481074 -0.733786 0.700200 32 6 0 -6.531712 -2.335862 -1.108769 33 6 0 -5.559638 -3.363420 -0.561277 34 6 0 -5.624612 -4.712241 -0.337825 35 6 0 -4.531427 -5.335491 0.192423 36 6 0 -3.341406 -4.691471 0.460902 37 6 0 -3.263703 -3.340816 0.242800 38 6 0 -4.311957 -2.639300 -0.256132 39 6 0 4.873581 -2.857228 -0.532893 40 6 0 6.289666 -2.427317 -0.856785 41 6 0 7.256728 -2.375206 0.185217 42 7 0 8.582049 -2.009810 -0.093127 43 6 0 8.845782 -1.701554 -1.395821 44 6 0 7.943219 -1.698490 -2.436554 45 6 0 6.647163 -2.025350 -2.132823 46 1 0 4.891446 -0.215568 -0.362456 47 1 0 3.238962 -0.826055 -0.938045 48 1 0 3.837068 0.427444 1.733321 49 1 0 4.954804 5.710012 0.395927 50 1 0 5.864440 4.220732 0.483536 51 1 0 4.794139 4.668869 1.789941 52 1 0 2.450125 5.560723 -0.027371 53 1 0 1.690916 3.989707 -0.119983 54 1 0 2.321134 4.566992 1.404036 55 1 0 4.188464 2.939075 -1.770577 56 1 0 4.908672 4.526037 -1.644403 57 1 0 3.195040 4.365773 -1.945813 58 1 0 2.872743 -1.545332 2.643783 59 1 0 1.257807 -2.158722 1.972637 60 1 0 2.373974 -2.589492 -0.062767 61 1 0 3.156970 -3.499371 1.349231 62 1 0 1.524826 1.428791 2.057242 63 1 0 1.428465 -0.039101 3.184499 64 1 0 -0.564727 -0.599706 1.620255 65 1 0 -0.312040 0.851869 3.922928 66 1 0 -0.236983 1.229763 0.136533 67 1 0 -0.498673 2.375529 1.569515 68 1 0 -2.759438 1.441601 1.690868 69 1 0 -1.937156 2.764326 -0.894553 70 1 0 -2.428079 3.590432 0.690137 71 1 0 -4.831639 2.930983 1.457658 72 1 0 -7.147416 3.003159 0.622283 73 1 0 -7.599507 3.042635 -1.765199 74 1 0 -5.730129 3.093873 -3.367677 75 1 0 -3.420567 2.993898 -2.545339 76 1 0 -3.997994 -0.992523 -1.544664 77 1 0 -6.327683 -0.148151 -1.275089 78 1 0 -5.727726 -0.576950 1.274194 79 1 0 -6.462714 -2.366882 -2.176091 80 1 0 -7.473908 -2.498956 -0.628596 81 1 0 -6.510274 -5.264740 -0.572871 82 1 0 -4.601703 -6.380434 0.411637 83 1 0 -2.497342 -5.234774 0.831412 84 1 0 -2.353583 -2.826848 0.471750 85 1 0 4.310334 -2.709490 -1.430571 86 1 0 4.954877 -3.835535 -0.107209 87 1 0 6.971252 -2.616322 1.187846 88 1 0 9.854727 -1.435540 -1.632816 89 1 0 8.239865 -1.452594 -3.434770 90 1 0 5.898451 -1.968915 -2.895152 91 1 0 -4.250860 0.026390 1.118117 92 1 0 4.505532 2.350101 1.235462 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0981813 0.0349782 0.0284747 Standard basis: STO-3G (5D, 7F) There are 272 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 272 basis functions, 816 primitive gaussians, 272 cartesian basis functions 165 alpha electrons 165 beta electrons nuclear repulsion energy 5537.0469083732 Hartrees. NAtoms= 92 NActive= 92 NUniq= 92 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 272 RedAO= T NBF= 272 NBsUse= 272 1.00D-06 NBFU= 272 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) 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) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=699679797. SCF Done: E(RHF) = -1937.93262050 A.U. after 15 cycles Convg = 0.3208D-08 -V/T = 2.0081 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.24241 -20.23737 -20.19129 -20.17781 -15.35272 Alpha occ. eigenvalues -- -15.34901 -15.34012 -15.32068 -15.31851 -11.13807 Alpha occ. eigenvalues -- -11.12664 -11.10755 -11.09595 -11.09524 -11.08529 Alpha occ. eigenvalues -- -11.08521 -11.08465 -11.07697 -11.07628 -11.07612 Alpha occ. eigenvalues -- -11.07455 -11.06738 -11.06687 -11.05095 -11.04982 Alpha occ. eigenvalues -- -11.04872 -11.04838 -11.04785 -11.04717 -11.04498 Alpha occ. eigenvalues -- -11.03829 -11.03278 -11.03152 -11.03135 -11.02695 Alpha occ. eigenvalues -- -11.02616 -11.02611 -11.02434 -11.02400 -11.02385 Alpha occ. eigenvalues -- -11.02288 -11.02169 -11.02101 -11.02015 -11.01976 Alpha occ. eigenvalues -- -1.30016 -1.29469 -1.28737 -1.27945 -1.21546 Alpha occ. eigenvalues -- -1.18160 -1.17844 -1.16447 -1.16418 -1.10786 Alpha occ. eigenvalues -- -1.10366 -1.05501 -1.04974 -1.04241 -1.03216 Alpha occ. eigenvalues -- -1.00323 -1.00224 -0.98795 -0.97684 -0.95950 Alpha occ. eigenvalues -- -0.95476 -0.92544 -0.91892 -0.91560 -0.91472 Alpha occ. eigenvalues -- -0.90060 -0.87493 -0.85361 -0.83684 -0.81395 Alpha occ. eigenvalues -- -0.81000 -0.78277 -0.77762 -0.77453 -0.76928 Alpha occ. eigenvalues -- -0.75523 -0.74354 -0.74084 -0.73739 -0.73550 Alpha occ. eigenvalues -- -0.72441 -0.70805 -0.66821 -0.66384 -0.65763 Alpha occ. eigenvalues -- -0.65317 -0.64772 -0.64421 -0.63494 -0.62714 Alpha occ. eigenvalues -- -0.62445 -0.61609 -0.61397 -0.60463 -0.59898 Alpha occ. eigenvalues -- -0.59736 -0.59536 -0.58645 -0.58571 -0.58314 Alpha occ. eigenvalues -- -0.58188 -0.56645 -0.56192 -0.55625 -0.55549 Alpha occ. eigenvalues -- -0.55197 -0.54921 -0.54545 -0.54228 -0.53416 Alpha occ. eigenvalues -- -0.53118 -0.52796 -0.52334 -0.52043 -0.52004 Alpha occ. eigenvalues -- -0.51274 -0.50856 -0.50472 -0.50042 -0.49936 Alpha occ. eigenvalues -- -0.49770 -0.49251 -0.48440 -0.48016 -0.47810 Alpha occ. eigenvalues -- -0.47235 -0.47144 -0.46599 -0.45803 -0.45595 Alpha occ. eigenvalues -- -0.45567 -0.45377 -0.44294 -0.44120 -0.43684 Alpha occ. eigenvalues -- -0.43633 -0.43336 -0.43018 -0.42155 -0.41845 Alpha occ. eigenvalues -- -0.41053 -0.40482 -0.39067 -0.38884 -0.37152 Alpha occ. eigenvalues -- -0.35199 -0.34014 -0.33660 -0.31301 -0.30447 Alpha occ. eigenvalues -- -0.29991 -0.29826 -0.28919 -0.28835 -0.28707 Alpha occ. eigenvalues -- -0.28068 -0.27711 -0.27582 -0.26448 -0.25101 Alpha virt. eigenvalues -- 0.23690 0.24788 0.26153 0.26524 0.28028 Alpha virt. eigenvalues -- 0.28644 0.32554 0.33847 0.46604 0.49223 Alpha virt. eigenvalues -- 0.50056 0.51798 0.51972 0.52455 0.53419 Alpha virt. eigenvalues -- 0.54369 0.54529 0.55281 0.56706 0.57145 Alpha virt. eigenvalues -- 0.57810 0.58442 0.59578 0.60625 0.61129 Alpha virt. eigenvalues -- 0.61984 0.62669 0.63455 0.64005 0.64430 Alpha virt. eigenvalues -- 0.64531 0.64776 0.65207 0.65296 0.65648 Alpha virt. eigenvalues -- 0.66321 0.66851 0.67068 0.67937 0.68569 Alpha virt. eigenvalues -- 0.69199 0.69300 0.70032 0.70143 0.70568 Alpha virt. eigenvalues -- 0.70673 0.71125 0.71882 0.72355 0.72486 Alpha virt. eigenvalues -- 0.72880 0.73047 0.73125 0.73415 0.73654 Alpha virt. eigenvalues -- 0.73689 0.74232 0.74351 0.75056 0.75148 Alpha virt. eigenvalues -- 0.75390 0.75555 0.76159 0.76390 0.76680 Alpha virt. eigenvalues -- 0.76907 0.77235 0.77402 0.77751 0.78317 Alpha virt. eigenvalues -- 0.78746 0.79358 0.79645 0.79739 0.80339 Alpha virt. eigenvalues -- 0.80500 0.81899 0.82484 0.82656 0.83219 Alpha virt. eigenvalues -- 0.83608 0.83889 0.84653 0.85015 0.85556 Alpha virt. eigenvalues -- 0.86424 0.87179 0.87625 0.88497 0.90065 Alpha virt. eigenvalues -- 0.90799 0.91317 0.91389 0.91537 0.94487 Alpha virt. eigenvalues -- 0.94579 0.95296 0.96615 0.98678 1.05070 Alpha virt. eigenvalues -- 1.05539 1.07501 1.09351 1.12029 1.12177 Alpha virt. eigenvalues -- 1.17632 1.18615 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.273105 2 C -0.043210 3 C 0.017547 4 C 0.287434 5 O -0.297668 6 N -0.380605 7 C 0.160609 8 C -0.191792 9 C -0.200618 10 C -0.198513 11 N -0.273233 12 C -0.029562 13 C -0.031761 14 C -0.043992 15 C 0.078237 16 O -0.329674 17 C -0.118379 18 C -0.052428 19 C -0.116548 20 C 0.007182 21 C -0.074940 22 C -0.063171 23 C -0.072470 24 C -0.061628 25 C -0.073948 26 C 0.292847 27 O -0.306844 28 N -0.376542 29 C 0.039702 30 C 0.072470 31 O -0.315648 32 C -0.129681 33 C 0.015766 34 C -0.085396 35 C -0.059731 36 C -0.070047 37 C -0.072736 38 C -0.007816 39 C -0.036809 40 C 0.001018 41 C 0.023625 42 N -0.230467 43 C 0.023599 44 C -0.076496 45 C -0.062310 46 H 0.071238 47 H 0.078560 48 H 0.049291 49 H 0.069917 50 H 0.066227 51 H 0.061409 52 H 0.066371 53 H 0.086472 54 H 0.060751 55 H 0.077135 56 H 0.063399 57 H 0.071724 58 H 0.058357 59 H 0.076356 60 H 0.062957 61 H 0.071225 62 H 0.070862 63 H 0.055391 64 H 0.061988 65 H 0.183351 66 H 0.097222 67 H 0.055691 68 H 0.058835 69 H 0.080063 70 H 0.070057 71 H 0.057261 72 H 0.065277 73 H 0.064069 74 H 0.064714 75 H 0.064780 76 H 0.100933 77 H 0.070795 78 H 0.182782 79 H 0.073972 80 H 0.082853 81 H 0.065844 82 H 0.060897 83 H 0.065559 84 H 0.066063 85 H 0.063013 86 H 0.079280 87 H 0.083369 88 H 0.071171 89 H 0.077041 90 H 0.069311 91 H 0.190593 92 H 0.193302 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.273105 2 C 0.106589 3 C 0.066838 4 C 0.287434 5 O -0.297668 6 N -0.187303 7 C 0.160609 8 C 0.005761 9 C 0.012976 10 C 0.013745 11 N -0.273233 12 C 0.105152 13 C 0.102421 14 C 0.082261 15 C 0.140225 16 O -0.146323 17 C 0.034533 18 C 0.006407 19 C 0.033572 20 C 0.007182 21 C -0.017679 22 C 0.002106 23 C -0.008401 24 C 0.003086 25 C -0.009168 26 C 0.292847 27 O -0.306844 28 N -0.185949 29 C 0.140636 30 C 0.143265 31 O -0.132866 32 C 0.027145 33 C 0.015766 34 C -0.019551 35 C 0.001166 36 C -0.004488 37 C -0.006673 38 C -0.007816 39 C 0.105485 40 C 0.001018 41 C 0.106995 42 N -0.230467 43 C 0.094771 44 C 0.000544 45 C 0.007001 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 36738.1998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8433 Y= 1.6187 Z= 1.3809 Tot= 2.8151 Quadrupole moment (field-independent basis, Debye-Ang): XX= -268.8541 YY= -240.3749 ZZ= -242.7688 XY= 10.6588 XZ= -2.2440 YZ= 7.2666 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.1881 YY= 10.2910 ZZ= 7.8971 XY= 10.6588 XZ= -2.2440 YZ= 7.2666 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -183.4378 YYY= 9.5806 ZZZ= 20.2501 XYY= 31.1556 XXY= 103.7078 XXZ= -134.6336 XZZ= 28.1424 YZZ= 12.7742 YYZ= 17.1614 XYZ= 21.7465 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -36837.2456 YYYY= -10898.9363 ZZZZ= -2389.1315 XXXY= 900.1765 XXXZ= -652.5003 YYYX= 316.1009 YYYZ= -36.8947 ZZZX= -3.5684 ZZZY= 37.7868 XXYY= -7416.4524 XXZZ= -5731.6125 YYZZ= -2269.5423 XXYZ= 262.6692 YYXZ= -5.4033 ZZXY= -64.5813 N-N= 5.537046908373D+03 E-N=-1.560562831525D+04 KE= 1.922306410371D+03 Breneman (CHELPG) radii used. Generate Potential Derived Charges using the Breneman model, NDens= 1. Grid spacing= 0.300 Box extension= 2.800 NStep X,Y,Z= 78 60 45 Total possible points= 210600 Number of Points to Fit= 42384 ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at 4.224120 -2.026396 0.490380 Atomic Center 2 is at 3.940002 -0.655575 -0.147868 Atomic Center 3 is at 3.252123 0.263160 0.852553 Atomic Center 4 is at 3.019118 1.581669 0.159599 Atomic Center 5 is at 2.162396 1.689604 -0.730623 Atomic Center 6 is at 3.816675 2.563733 0.542760 Atomic Center 7 is at 3.776630 3.944231 0.036399 Atomic Center 8 is at 4.936713 4.693586 0.729771 Atomic Center 9 is at 2.469820 4.557601 0.344459 Atomic Center 10 is at 4.035596 3.943745 -1.435659 Atomic Center 11 is at 1.947502 -0.386871 1.252532 Atomic Center 12 is at 2.211785 -1.699922 1.816657 Atomic Center 13 is at 2.954599 -2.582579 0.835969 Atomic Center 14 is at 1.237522 0.413326 2.233841 Atomic Center 15 is at -0.295444 0.353517 2.024918 Atomic Center 16 is at -0.948619 0.546933 3.272250 Atomic Center 17 is at -0.715416 1.456405 1.066390 Atomic Center 18 is at -2.238705 1.494642 0.757635 Atomic Center 19 is at -2.547716 2.795846 -0.016417 Atomic Center 20 is at -3.964723 2.894463 -0.506802 Atomic Center 21 is at -5.023865 2.937853 0.405089 Atomic Center 22 is at -6.332972 2.990162 -0.071556 Atomic Center 23 is at -6.589404 3.025032 -1.412662 Atomic Center 24 is at -5.537131 3.037576 -2.316733 Atomic Center 25 is at -4.231612 2.976531 -1.847625 Atomic Center 26 is at -2.680597 0.338000 -0.099970 Atomic Center 27 is at -2.031315 -0.056721 -1.092160 Atomic Center 28 is at -3.829192 -0.220590 0.245651 Atomic Center 29 is at -4.486764 -1.180025 -0.611472 Atomic Center 30 is at -6.016921 -0.963068 -0.655221 Atomic Center 31 is at -6.481074 -0.733786 0.700200 Atomic Center 32 is at -6.531712 -2.335862 -1.108769 Atomic Center 33 is at -5.559638 -3.363420 -0.561277 Atomic Center 34 is at -5.624612 -4.712241 -0.337825 Atomic Center 35 is at -4.531427 -5.335491 0.192423 Atomic Center 36 is at -3.341406 -4.691471 0.460902 Atomic Center 37 is at -3.263703 -3.340816 0.242800 Atomic Center 38 is at -4.311957 -2.639300 -0.256132 Atomic Center 39 is at 4.873581 -2.857228 -0.532893 Atomic Center 40 is at 6.289666 -2.427317 -0.856785 Atomic Center 41 is at 7.256728 -2.375206 0.185217 Atomic Center 42 is at 8.582049 -2.009810 -0.093127 Atomic Center 43 is at 8.845782 -1.701554 -1.395821 Atomic Center 44 is at 7.943219 -1.698490 -2.436554 Atomic Center 45 is at 6.647163 -2.025350 -2.132823 Atomic Center 46 is at 4.891446 -0.215568 -0.362456 Atomic Center 47 is at 3.238962 -0.826055 -0.938045 Atomic Center 48 is at 3.837068 0.427444 1.733321 Atomic Center 49 is at 4.954804 5.710012 0.395927 Atomic Center 50 is at 5.864440 4.220732 0.483536 Atomic Center 51 is at 4.794139 4.668869 1.789941 Atomic Center 52 is at 2.450125 5.560723 -0.027371 Atomic Center 53 is at 1.690916 3.989707 -0.119983 Atomic Center 54 is at 2.321134 4.566992 1.404036 Atomic Center 55 is at 4.188464 2.939075 -1.770577 Atomic Center 56 is at 4.908672 4.526037 -1.644403 Atomic Center 57 is at 3.195040 4.365773 -1.945813 Atomic Center 58 is at 2.872743 -1.545332 2.643783 Atomic Center 59 is at 1.257807 -2.158722 1.972637 Atomic Center 60 is at 2.373974 -2.589492 -0.062767 Atomic Center 61 is at 3.156970 -3.499371 1.349231 Atomic Center 62 is at 1.524826 1.428791 2.057242 Atomic Center 63 is at 1.428465 -0.039101 3.184499 Atomic Center 64 is at -0.564727 -0.599706 1.620255 Atomic Center 65 is at -0.312040 0.851869 3.922928 Atomic Center 66 is at -0.236983 1.229763 0.136533 Atomic Center 67 is at -0.498673 2.375529 1.569515 Atomic Center 68 is at -2.759438 1.441601 1.690868 Atomic Center 69 is at -1.937156 2.764326 -0.894553 Atomic Center 70 is at -2.428079 3.590432 0.690137 Atomic Center 71 is at -4.831639 2.930983 1.457658 Atomic Center 72 is at -7.147416 3.003159 0.622283 Atomic Center 73 is at -7.599507 3.042635 -1.765199 Atomic Center 74 is at -5.730129 3.093873 -3.367677 Atomic Center 75 is at -3.420567 2.993898 -2.545339 Atomic Center 76 is at -3.997994 -0.992523 -1.544664 Atomic Center 77 is at -6.327683 -0.148151 -1.275089 Atomic Center 78 is at -5.727726 -0.576950 1.274194 Atomic Center 79 is at -6.462714 -2.366882 -2.176091 Atomic Center 80 is at -7.473908 -2.498956 -0.628596 Atomic Center 81 is at -6.510274 -5.264740 -0.572871 Atomic Center 82 is at -4.601703 -6.380434 0.411637 Atomic Center 83 is at -2.497342 -5.234774 0.831412 Atomic Center 84 is at -2.353583 -2.826848 0.471750 Atomic Center 85 is at 4.310334 -2.709490 -1.430571 Atomic Center 86 is at 4.954877 -3.835535 -0.107209 Atomic Center 87 is at 6.971252 -2.616322 1.187846 Atomic Center 88 is at 9.854727 -1.435540 -1.632816 Atomic Center 89 is at 8.239865 -1.452594 -3.434770 Atomic Center 90 is at 5.898451 -1.968915 -2.895152 Atomic Center 91 is at -4.250860 0.026390 1.118117 Atomic Center 92 is at 4.505532 2.350101 1.235462 42384 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00197 RRMS= 0.14931: Charge= 0.00000 Dipole= 1.8319 1.6252 1.4250 Tot= 2.8333 1 1 N -0.215977 2 C -0.170705 3 C -0.221546 4 C 0.785701 5 O -0.476426 6 N -0.721026 7 C 0.729368 8 C -0.384053 9 C -0.392368 10 C -0.381897 11 N -0.316888 12 C -0.118516 13 C -0.155003 14 C 0.011555 15 C 0.262707 16 O -0.557669 17 C -0.273067 18 C 0.065164 19 C -0.343120 20 C 0.197970 21 C -0.140477 22 C -0.037476 23 C -0.045582 24 C -0.051254 25 C -0.134901 26 C 0.649459 27 O -0.443969 28 N -0.641013 29 C 0.221504 30 C 0.347218 31 O -0.542866 32 C -0.268413 33 C 0.131034 34 C -0.143228 35 C -0.031295 36 C -0.080100 37 C -0.075647 38 C -0.024410 39 C -0.223107 40 C -0.056099 41 C 0.365023 42 N -0.569575 43 C 0.414332 44 C -0.299124 45 C 0.110723 46 H 0.109864 47 H 0.159069 48 H 0.143027 49 H 0.085949 50 H 0.092621 51 H 0.079805 52 H 0.076579 53 H 0.096322 54 H 0.072248 55 H 0.080760 56 H 0.072324 57 H 0.085044 58 H 0.112200 59 H 0.109857 60 H 0.120904 61 H 0.119627 62 H 0.026249 63 H 0.053095 64 H 0.037102 65 H 0.307337 66 H 0.053040 67 H 0.129252 68 H 0.043039 69 H 0.119243 70 H 0.082070 71 H 0.069066 72 H 0.044528 73 H 0.045693 74 H 0.053009 75 H 0.070093 76 H -0.002205 77 H -0.018638 78 H 0.318726 79 H 0.055811 80 H 0.096569 81 H 0.072495 82 H 0.045003 83 H 0.055727 84 H 0.063102 85 H 0.117583 86 H 0.116108 87 H -0.013352 88 H -0.038970 89 H 0.101763 90 H 0.026951 91 H 0.239957 92 H 0.259391 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -18.122404 2 Atom -14.502988 3 Atom -14.493630 4 Atom -14.446198 5 Atom -22.117693 6 Atom -18.079445 7 Atom -14.465669 8 Atom -14.528141 9 Atom -14.540774 10 Atom -14.546406 11 Atom -18.121582 12 Atom -14.502124 13 Atom -14.503662 14 Atom -14.502576 15 Atom -14.492856 16 Atom -22.060126 17 Atom -14.547616 18 Atom -14.530776 19 Atom -14.530585 20 Atom -14.553542 21 Atom -14.562905 22 Atom -14.558034 23 Atom -14.561122 24 Atom -14.557721 25 Atom -14.564568 26 Atom -14.457947 27 Atom -22.131701 28 Atom -18.074606 29 Atom -14.480037 30 Atom -14.482827 31 Atom -22.055775 32 Atom -14.529173 33 Atom -14.559111 34 Atom -14.559621 35 Atom -14.560188 36 Atom -14.561890 37 Atom -14.560553 38 Atom -14.566703 39 Atom -14.492119 40 Atom -14.535898 41 Atom -14.516092 42 Atom -18.114956 43 Atom -14.515991 44 Atom -14.539475 45 Atom -14.535248 46 Atom -1.130366 47 Atom -1.136760 48 Atom -1.140619 49 Atom -1.138702 50 Atom -1.139788 51 Atom -1.142598 52 Atom -1.149807 53 Atom -1.151413 54 Atom -1.154669 55 Atom -1.155043 56 Atom -1.156055 57 Atom -1.158445 58 Atom -1.148791 59 Atom -1.133849 60 Atom -1.152874 61 Atom -1.138249 62 Atom -1.128202 63 Atom -1.134749 64 Atom -1.157727 65 Atom -1.053426 66 Atom -1.161282 67 Atom -1.160839 68 Atom -1.158395 69 Atom -1.152287 70 Atom -1.148963 71 Atom -1.142819 72 Atom -1.147020 73 Atom -1.146817 74 Atom -1.144065 75 Atom -1.149548 76 Atom -1.132514 77 Atom -1.138975 78 Atom -1.044548 79 Atom -1.138880 80 Atom -1.146437 81 Atom -1.144375 82 Atom -1.153451 83 Atom -1.144582 84 Atom -1.152834 85 Atom -1.139863 86 Atom -1.126696 87 Atom -1.120777 88 Atom -1.136576 89 Atom -1.118219 90 Atom -1.125393 91 Atom -1.032947 92 Atom -1.041169 ----------------------------------------------------------------- 1\1\GINC-VEGA\SP\RHF\STO-3G\C36H47N5O4\BT10D006\19-Jun-2012\0\\# pop = chelpg\\indinavir ESP charges\\0,1\N\C,1,1.53858214\C,2,1.52252882,1, 110.39482154\C,3,1.50762761,2,107.19014487,1,179.54841331,0\O,4,1.2402 0845,3,120.85046927,2,71.62138822,0\N,4,1.32187783,3,115.0404927,2,-10 6.17267953,0\C,6,1.47097893,4,125.52289841,3,-178.97037199,0\C,7,1.545 34397,6,106.2718846,4,-177.34626374,0\C,7,1.47610196,6,110.01301822,4, 61.59415817,0\C,7,1.49466317,6,109.51206006,4,-60.71520909,0\N,3,1.511 47676,2,107.71828925,1,-60.50346247,0\C,11,1.45333616,3,109.53057455,2 ,58.12846046,0\C,1,1.42844461,2,106.44837226,3,61.84157055,0\C,11,1.45 167317,3,111.34397995,2,178.68247224,0\C,14,1.54829261,11,111.82213451 ,3,144.07625415,0\O,15,1.42122658,14,109.35083862,11,151.51891955,0\C, 15,1.52036673,14,109.30201635,11,-89.07837841,0\C,17,1.55473503,15,114 .43668845,14,179.2964537,0\C,18,1.54524238,17,108.42841262,15,170.1980 9795,0\C,19,1.50270223,18,114.03556571,17,173.90764616,0\C,20,1.398288 24,19,120.23035672,18,63.33340928,0\C,21,1.3941614,20,119.30436542,19, -178.14876771,0\C,22,1.36584736,21,120.86005968,20,-1.25272492,0\C,23, 1.38736477,22,119.84624434,21,-1.38877983,0\C,20,1.36958753,19,120.475 45737,18,-118.3080168,0\C,18,1.50617994,17,112.435372,15,-70.9311436,0 \O,26,1.24972517,18,122.83193397,17,-43.21228634,0\N,26,1.32315721,18, 115.4765876,17,138.41144982,0\C,28,1.44484497,26,121.36244308,18,169.2 6635959,0\C,29,1.54608053,28,111.96454855,26,-139.01862488,0\O,30,1.45 092178,29,108.20081257,28,-44.31704438,0\C,30,1.5346915,29,102.4049776 4,28,-158.30756404,0\C,32,1.51675641,30,106.52000883,29,31.23015027,0\ C,33,1.36874724,32,134.11594966,30,161.10911771,0\C,34,1.36552408,33,1 18.37000261,32,-179.46206811,0\C,35,1.37949012,34,123.57989623,33,-3.0 0650274,0\C,36,1.37035579,35,118.56015661,34,3.06536755,0\C,37,1.35642 656,36,121.63231692,35,-1.58079375,0\C,1,1.46941111,13,109.94627353,12 ,-175.95941798,0\C,39,1.51493432,1,113.67685692,13,-173.87858195,0\C,4 0,1.42256599,39,119.29036043,1,57.70050367,0\N,41,1.40266354,40,120.43 145256,39,178.54710405,0\C,42,1.3644006,41,115.52826463,40,0.92184254, 0\C,43,1.37758992,42,126.52451225,41,0.96973487,0\C,44,1.37071186,43,1 16.84370738,42,0.66199473,0\H,2,1.07,1,106.58128562,13,177.20606971,0\ H,2,1.07,1,106.58128562,13,-53.52292861,0\H,3,1.07,2,112.7388294,1,59. 37881325,0\H,8,1.07,7,109.47122063,6,-180.,0\H,8,1.07,7,109.47122063,6 ,60.,0\H,8,1.07,7,109.47122063,6,-60.,0\H,9,1.07,7,109.47122063,6,180. ,0\H,9,1.07,7,109.47122063,6,-60.,0\H,9,1.07,7,109.47122063,6,60.,0\H, 10,1.07,7,109.47122063,6,0.,0\H,10,1.07,7,109.47122063,6,-120.,0\H,10, 1.07,7,109.47122063,6,120.,0\H,12,1.07,11,106.37071352,3,57.56590429,0 \H,12,1.07,11,106.37071352,3,-173.42505612,0\H,13,1.07,1,106.35419407, 39,-60.45376943,0\H,13,1.07,1,106.35419407,39,68.53493347,0\H,14,1.07, 11,106.2745004,3,28.52176817,0\H,14,1.07,11,106.2745004,3,-100.3692598 7,0\H,15,1.07,14,109.54944242,11,31.23492227,0\H,16,0.96,15,109.471220 63,14,11.8093411,0\H,17,1.07,15,105.70708758,14,63.40444955,0\H,17,1.0 7,15,105.70708758,14,-64.81154215,0\H,18,1.07,17,107.60161631,15,48.36 936563,0\H,19,1.07,18,105.79458789,17,58.06654205,0\H,19,1.07,18,105.7 9458789,17,-70.25124974,0\H,21,1.07,20,120.34781729,19,1.85123229,0\H, 22,1.07,21,119.56997016,20,178.74727508,0\H,23,1.07,22,120.07687783,21 ,178.61122017,0\H,24,1.07,23,120.24577209,22,-178.20017716,0\H,25,1.07 ,20,119.44839345,19,-1.47534719,0\H,29,1.07,28,101.13499626,26,-17.547 92353,0\H,30,1.07,29,114.24921213,28,77.46604273,0\H,31,0.96,30,109.47 122063,29,12.39397831,0\H,32,1.07,30,107.40309526,29,-83.59815089,0\H, 32,1.07,30,107.40309526,29,146.05845144,0\H,34,1.07,33,120.81499869,32 ,0.53793189,0\H,35,1.07,34,118.21005189,33,176.99349726,0\H,36,1.07,35 ,120.71992169,34,-176.93463245,0\H,37,1.07,36,119.18384154,35,178.4192 0625,0\H,39,1.07,1,105.87269988,13,70.32610251,0\H,39,1.07,1,105.87269 988,13,-58.0832664,0\H,41,1.07,40,119.78427372,39,-1.45289595,0\H,43,1 .07,42,116.73774387,41,-179.03026513,0\H,44,1.07,43,121.57814631,42,-1 79.33800527,0\H,45,1.07,44,119.41763148,43,175.70268617,0\H,28,1.,26,1 19.31877846,18,-10.73364041,0\H,6,1.,4,117.23855079,3,1.02962801,0\\Ve rsion=EM64L-G09RevB.01\State=1-A\HF=-1937.9326205\RMSD=3.208e-09\Dipol e=0.3638888,1.025135,0.2081071\Quadrupole=4.7516825,-4.5177359,-0.2339 466,9.4488009,-0.9669045,10.9985472\PG=C01 [X(C36H47N5O4)]\\@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 2 minutes 40.3 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jun 19 13:40:30 2012.