Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567438/Gau-17575.inp" -scrdir="/scratch/webmo-5066/567438/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17576. 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 26-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------- #N M062X/cc-pVTZ NMR Geom=Connectivity -------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,74=-55/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ---------------------------------- 7. O-to-methyl DEET NMR (C12H17ON) ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 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 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 C 6 B8 7 A7 2 D6 0 N 9 B9 6 A8 7 D7 0 C 10 B10 9 A9 6 D8 0 C 11 B11 10 A10 9 D9 0 H 12 B12 11 A11 10 D10 0 H 12 B13 11 A12 10 D11 0 H 12 B14 11 A13 10 D12 0 H 11 B15 10 A14 9 D13 0 H 11 B16 10 A15 9 D14 0 C 10 B17 9 A16 6 D15 0 C 18 B18 10 A17 9 D16 0 H 19 B19 18 A18 10 D17 0 H 19 B20 18 A19 10 D18 0 H 19 B21 18 A20 10 D19 0 H 18 B22 10 A21 9 D20 0 H 18 B23 10 A22 9 D21 0 O 9 B24 6 A23 7 D22 0 H 5 B25 6 A24 7 D23 0 H 4 B26 5 A25 6 D24 0 H 3 B27 2 A26 7 D25 0 H 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 Variables: B1 1.50352 B2 1.39223 B3 1.38715 B4 1.38638 B5 1.39003 B6 1.39022 B7 1.08323 B8 1.50214 B9 1.36583 B10 1.46463 B11 1.52075 B12 1.09008 B13 1.0879 B14 1.08987 B15 1.09076 B16 1.08961 B17 1.45984 B18 1.52362 B19 1.08986 B20 1.09011 B21 1.09065 B22 1.08501 B23 1.09114 B24 1.21886 B25 1.08262 B26 1.0817 B27 1.08324 B28 1.08913 B29 1.09156 B30 1.08874 A1 120.83608 A2 120.93021 A3 120.15497 A4 119.60532 A5 118.33561 A6 120.23367 A7 117.87668 A8 118.43923 A9 115.97338 A10 111.8083 A11 110.6139 A12 109.91993 A13 110.32293 A14 109.18006 A15 107.32778 A16 123.31814 A17 112.27364 A18 110.67753 A19 111.17664 A20 110.0094 A21 109.48431 A22 107.52214 A23 119.63392 A24 119.8646 A25 119.92714 A26 119.3057 A27 111.1278 A28 110.68126 A29 111.12341 D1 -179.41761 D2 1.00189 D3 -0.76887 D4 0.1855 D5 177.17176 D6 176.43806 D7 134.03385 D8 177.58118 D9 -77.7252 D10 -59.65155 D11 60.74229 D12 -179.6723 D13 44.17098 D14 161.16836 D15 -25.64946 D16 -83.31847 D17 -176.87609 D18 -56.5263 D19 63.31865 D20 38.72043 D21 154.7814 D22 -47.69775 D23 177.87246 D24 178.76632 D25 -178.99682 D26 -32.33641 D27 87.15698 D28 -153.21378 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.503521 3 6 0 1.195420 0.000000 2.217155 4 6 0 1.197731 -0.012095 3.604247 5 6 0 0.000444 -0.045388 4.302411 6 6 0 -1.201605 -0.050341 3.604393 7 6 0 -1.193774 -0.008476 2.215936 8 1 0 -2.141331 0.037449 1.693056 9 6 0 -2.529827 0.025640 4.301880 10 7 0 -2.782896 -0.852985 5.316500 11 6 0 -4.071330 -0.695546 5.994940 12 6 0 -4.055260 0.466863 6.975361 13 1 0 -3.290514 0.315709 7.737331 14 1 0 -3.849272 1.394989 6.446508 15 1 0 -5.022152 0.558335 7.469891 16 1 0 -4.852658 -0.542861 5.249303 17 1 0 -4.278931 -1.628684 6.517818 18 6 0 -2.137958 -2.157990 5.426710 19 6 0 -2.830283 -3.217764 4.578783 20 1 0 -2.362614 -4.191626 4.722599 21 1 0 -3.885178 -3.303648 4.839837 22 1 0 -2.760950 -2.954569 3.522642 23 1 0 -1.098083 -2.074096 5.128610 24 1 0 -2.148366 -2.441649 6.480286 25 8 0 -3.334450 0.880621 3.974449 26 1 0 -0.004827 -0.043136 5.385012 27 1 0 2.135753 0.012094 4.142398 28 1 0 2.134728 0.023080 1.678099 29 1 0 0.858368 0.543402 -0.392575 30 1 0 0.050652 -1.019967 -0.385507 31 1 0 -0.906602 0.457684 -0.392356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503521 0.000000 3 C 2.518890 1.392230 0.000000 4 C 3.798066 2.418213 1.387147 0.000000 5 C 4.302651 2.799258 2.403814 1.386375 0.000000 6 C 3.799742 2.420754 2.769963 2.399641 1.390028 7 C 2.517050 1.390217 2.389209 2.765269 2.404349 8 H 2.730044 2.150028 3.377867 3.847653 3.376802 9 C 4.990676 3.772465 4.268981 3.792466 2.531268 10 N 6.061128 4.796969 5.114736 4.414102 3.070435 11 C 7.280029 6.101833 6.518750 5.826279 4.457208 12 C 8.082001 6.826721 7.101276 6.260009 4.884239 13 H 8.413884 7.056029 7.120086 6.110170 4.770689 14 H 7.636777 6.418412 6.729216 5.960752 4.635963 15 H 9.018482 7.818652 8.158503 7.345443 5.968574 16 H 7.169252 6.154175 6.787332 6.292466 4.969576 17 H 7.965163 6.790070 7.149604 6.410623 5.072268 18 C 6.219081 4.961774 5.105837 4.364981 3.209345 19 C 6.271344 5.274632 5.669001 5.239363 4.260676 20 H 6.742003 5.789139 6.042068 5.603146 4.790812 21 H 7.030841 6.094235 6.603411 6.180370 5.099328 22 H 5.362959 4.519864 5.107508 4.933150 4.086155 23 H 5.640062 4.318441 4.247188 3.441845 2.450514 24 H 7.250603 5.945193 5.942798 5.036933 3.886205 25 O 5.262157 4.242586 4.937945 4.634075 3.476574 26 H 5.385187 3.881734 3.387886 2.149007 1.082616 27 H 4.660584 3.394887 2.142646 1.081701 2.142068 28 H 2.715440 2.141979 1.083242 2.142253 3.383322 29 H 1.089126 2.151107 2.686928 4.049485 4.808909 30 H 1.091565 2.147399 3.020707 4.271970 4.788413 31 H 1.088736 2.150756 3.381940 4.541117 4.807978 6 7 8 9 10 6 C 0.000000 7 C 1.389110 0.000000 8 H 2.131666 1.083225 0.000000 9 C 1.502143 2.477370 2.637618 0.000000 10 N 2.464961 3.584969 3.786004 1.365826 0.000000 11 C 3.790294 4.799299 4.771623 2.400582 1.464626 12 C 4.446827 5.573703 5.634737 3.109521 2.472392 13 H 4.645289 5.914999 6.158840 3.530597 2.735679 14 H 4.144483 5.188364 5.230228 2.866266 2.732665 15 H 5.468925 6.525473 6.476285 4.065925 3.412210 16 H 4.034661 4.782710 4.509429 2.572226 2.093945 17 H 4.522074 5.536196 5.533865 3.272085 2.069540 18 C 2.939350 3.977557 4.331297 2.487377 1.459839 19 C 3.692505 4.308217 4.404371 3.269040 2.477631 20 H 4.443935 5.014807 5.206934 4.241497 3.416999 21 H 4.394530 4.998667 4.909802 3.634630 2.729100 22 H 3.297389 3.583711 3.561388 3.089057 2.763162 23 H 2.535653 3.572059 4.165335 2.672502 2.089261 24 H 3.858170 5.001626 5.391062 3.313380 2.069029 25 O 2.356408 2.909528 2.709100 1.218860 2.260686 26 H 2.145445 3.384943 4.266343 2.748369 2.894516 27 H 3.381022 3.846742 4.928830 4.668325 5.130301 28 H 3.853195 3.371822 4.276109 5.351850 6.179683 29 H 4.535611 3.364548 3.688365 5.812559 6.913916 30 H 4.292740 3.056013 3.200522 5.451950 6.369440 31 H 4.039693 2.665138 2.459695 4.985717 6.150559 11 12 13 14 15 11 C 0.000000 12 C 1.520749 0.000000 13 H 2.160611 1.090084 0.000000 14 H 2.150246 1.087903 1.772929 0.000000 15 H 2.156794 1.089866 1.768887 1.767186 0.000000 16 H 1.090761 2.152826 3.060673 2.489045 2.484426 17 H 1.089608 2.156546 2.498969 3.054879 2.498374 18 C 2.489891 3.600585 3.575827 4.073357 4.457755 19 C 3.147584 4.562963 4.761688 5.079786 5.236575 20 H 4.094037 5.444400 5.501425 6.032601 6.097777 21 H 2.858515 4.336604 4.674275 4.965870 4.808826 22 H 3.596184 5.030179 5.360854 5.352765 5.747548 23 H 3.389856 4.314145 4.162133 4.619572 5.273481 24 H 2.642391 3.512945 3.238470 4.196905 4.270582 25 O 2.666398 3.113878 3.805304 2.576954 3.894910 26 H 4.163425 4.381246 4.056836 4.239662 5.466447 27 H 6.516176 6.823572 6.516142 6.560629 7.912407 28 H 7.593859 8.159281 8.138376 7.773552 9.222379 29 H 8.163165 8.856414 9.130194 8.346265 9.818305 30 H 7.603031 8.558711 8.884138 8.229085 9.483230 31 H 7.221011 8.012327 8.473194 7.503860 8.874842 16 17 18 19 20 16 H 0.000000 17 H 1.765589 0.000000 18 C 3.163813 2.460579 0.000000 19 C 3.419753 2.895448 1.523620 0.000000 20 H 4.448733 3.669299 2.163774 1.089864 0.000000 21 H 2.953917 2.403366 2.170192 1.090106 1.766480 22 H 3.629454 3.610169 2.155953 1.090648 1.768864 23 H 4.056609 3.499441 1.085007 2.147277 2.499563 24 H 3.526176 2.280709 1.091143 2.164043 2.489535 25 O 2.440596 3.695590 3.574047 4.173268 5.218417 26 H 4.875409 4.697360 3.004096 4.325676 4.817460 27 H 7.097260 7.034412 4.962190 5.940028 6.184109 28 H 7.867487 8.202818 6.088102 6.600634 6.874504 29 H 8.101023 8.880503 7.080929 7.243405 7.678555 30 H 7.484728 8.171397 6.314030 6.146078 6.478890 31 H 6.957066 7.967186 6.497655 6.474696 7.063910 21 22 23 24 25 21 H 0.000000 22 H 1.766564 0.000000 23 H 3.059916 2.473760 0.000000 24 H 2.539810 3.063659 1.750776 0.000000 25 O 4.308167 3.904063 3.881208 4.327066 0.000000 26 H 5.097577 4.420529 2.320723 3.398125 3.732212 27 H 6.908848 5.758723 3.972720 5.462623 5.541269 28 H 7.569873 6.019667 5.172547 6.890630 5.993371 29 H 8.042335 6.376847 6.415799 8.073859 6.063360 30 H 6.928938 5.188585 5.730293 7.348195 5.837839 31 H 7.098970 5.514462 6.076812 7.561834 5.014211 26 27 28 29 30 26 H 0.000000 27 H 2.475726 0.000000 28 H 4.280570 2.464323 0.000000 29 H 5.871085 4.741305 2.487473 0.000000 30 H 5.852876 5.090650 3.112842 1.759709 0.000000 31 H 5.868731 5.478911 3.704774 1.767050 1.760635 31 31 H 0.000000 Stoichiometry C12H17NO Framework group C1[X(C12H17NO)] Deg. of freedom 87 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 -4.029836 -0.340050 -1.379216 2 6 0 -2.927912 -0.191433 -0.367163 3 6 0 -3.203041 0.231212 0.930519 4 6 0 -2.186409 0.380497 1.862372 5 6 0 -0.870982 0.128499 1.504342 6 6 0 -0.579335 -0.289847 0.211243 7 6 0 -1.607629 -0.464577 -0.706203 8 1 0 -1.364190 -0.839012 -1.693073 9 6 0 0.808737 -0.684346 -0.205963 10 7 0 1.836137 0.176548 0.056319 11 6 0 3.173039 -0.285540 -0.323545 12 6 0 3.728948 -1.288779 0.675030 13 1 0 3.796547 -0.844536 1.668188 14 1 0 3.082532 -2.162576 0.721492 15 1 0 4.725000 -1.611636 0.372620 16 1 0 3.128282 -0.734509 -1.316613 17 1 0 3.816809 0.591955 -0.376544 18 6 0 1.656844 1.617828 0.203615 19 6 0 1.636142 2.337421 -1.139208 20 1 0 1.556562 3.415053 -0.997153 21 1 0 2.543015 2.134145 -1.708936 22 1 0 0.781414 2.003277 -1.728530 23 1 0 0.733109 1.814910 0.737575 24 1 0 2.473024 1.988526 0.825730 25 8 0 0.994257 -1.766378 -0.735500 26 1 0 -0.074324 0.231816 2.230096 27 1 0 -2.421453 0.686989 2.872765 28 1 0 -4.228278 0.432659 1.216387 29 1 0 -4.961674 -0.642536 -0.903426 30 1 0 -4.212899 0.606254 -1.891573 31 1 0 -3.771891 -1.080902 -2.134165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2510872 0.3893326 0.3776155 Standard basis: CC-pVTZ (5D, 7F) There are 745 symmetry adapted cartesian basis functions of A symmetry. There are 658 symmetry adapted basis functions of A symmetry. 658 basis functions, 1017 primitive gaussians, 745 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 893.5982237127 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 658 RedAO= T EigKep= 2.63D-05 NBF= 658 NBsUse= 658 1.00D-06 EigRej= -1.00D+00 NBFU= 658 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -597.458991662 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0059 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 658 NBasis= 658 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 658 NOA= 52 NOB= 52 NVA= 606 NVB= 606 **** Warning!!: The largest alpha MO coefficient is 0.28731526D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 31 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.05D-12 3.33D-08 XBig12= 1.92D+01 8.40D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.05D-12 3.33D-08 XBig12= 1.64D-01 1.68D-01. 3 vectors produced by pass 2 Test12= 1.05D-12 3.33D-08 XBig12= 3.97D-03 1.80D-02. 3 vectors produced by pass 3 Test12= 1.05D-12 3.33D-08 XBig12= 6.83D-05 2.53D-03. 3 vectors produced by pass 4 Test12= 1.05D-12 3.33D-08 XBig12= 1.10D-06 2.54D-04. 3 vectors produced by pass 5 Test12= 1.05D-12 3.33D-08 XBig12= 1.29D-08 1.69D-05. 3 vectors produced by pass 6 Test12= 1.05D-12 3.33D-08 XBig12= 1.07D-10 2.24D-06. 3 vectors produced by pass 7 Test12= 1.05D-12 3.33D-08 XBig12= 1.15D-12 1.66D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 24 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 164.7556 Anisotropy = 39.9713 XX= 177.3706 YX= 4.4115 ZX= 14.8672 XY= -2.7470 YY= 144.5802 ZY= 4.6616 XZ= 16.3940 YZ= 11.1952 ZZ= 172.3160 Eigenvalues: 142.1060 160.7576 191.4031 2 C Isotropic = 25.5255 Anisotropy = 227.3658 XX= -49.2738 YX= 15.0766 ZX= -48.2497 XY= 10.3904 YY= 157.7490 ZY= -59.7989 XZ= -48.5054 YZ= -56.4563 ZZ= -31.8987 Eigenvalues: -93.1276 -7.3986 177.1027 3 C Isotropic = 37.3986 Anisotropy = 194.8168 XX= -70.3266 YX= 34.5077 ZX= 18.8025 XY= 37.1611 YY= 153.1419 ZY= -33.2858 XZ= 25.0189 YZ= -42.2062 ZZ= 29.3806 Eigenvalues: -82.9525 27.8719 167.2765 4 C Isotropic = 41.0054 Anisotropy = 205.9959 XX= 23.0532 YX= 22.3867 ZX= 14.6191 XY= 20.5625 YY= 156.3348 ZY= -69.5318 XZ= 19.8934 YZ= -68.3623 ZZ= -56.3719 Eigenvalues: -81.7026 26.3827 178.3360 5 C Isotropic = 43.4676 Anisotropy = 200.1594 XX= -23.1418 YX= 10.6333 ZX= -50.8386 XY= 19.3289 YY= 160.2911 ZY= -48.7919 XZ= -51.0346 YZ= -46.4306 ZZ= -6.7465 Eigenvalues: -68.3544 21.8501 176.9072 6 C Isotropic = 27.7982 Anisotropy = 198.8649 XX= -65.8007 YX= 37.6578 ZX= 23.2295 XY= 50.5114 YY= 143.7865 ZY= -27.4227 XZ= 8.5412 YZ= -48.9164 ZZ= 5.4088 Eigenvalues: -81.2447 4.2644 160.3748 7 C Isotropic = 36.2720 Anisotropy = 191.2480 XX= 26.6546 YX= 23.5024 ZX= 15.7154 XY= 29.2541 YY= 136.6698 ZY= -71.8740 XZ= 7.0331 YZ= -70.8799 ZZ= -54.5084 Eigenvalues: -81.6490 26.6943 163.7707 8 H Isotropic = 23.4691 Anisotropy = 10.7788 XX= 29.8400 YX= -0.1628 ZX= 2.1942 XY= -0.4361 YY= 20.7983 ZY= 0.5075 XZ= 3.7387 YZ= -0.1936 ZZ= 19.7691 Eigenvalues: 18.9318 20.8206 30.6550 9 C Isotropic = -2.8261 Anisotropy = 138.9162 XX= -86.8681 YX= -16.5490 ZX= 24.3083 XY= -25.7231 YY= -2.5224 ZY= -31.8590 XZ= 16.0972 YZ= -11.8506 ZZ= 80.9121 Eigenvalues: -93.1493 -5.1137 89.7847 10 N Isotropic = 111.8792 Anisotropy = 103.5018 XX= 146.2626 YX= 35.3947 ZX= 13.2212 XY= 101.2820 YY= 45.5124 ZY= -49.3991 XZ= 39.9447 YZ= -61.0971 ZZ= 143.8625 Eigenvalues: -12.9714 167.7285 180.8804 11 C Isotropic = 141.9835 Anisotropy = 44.8318 XX= 167.0164 YX= -12.5991 ZX= -9.8327 XY= -11.5827 YY= 132.3033 ZY= 0.3170 XZ= -7.4420 YZ= -9.7228 ZZ= 126.6308 Eigenvalues: 119.8997 134.1794 171.8713 12 C Isotropic = 174.2603 Anisotropy = 24.5244 XX= 175.2452 YX= -10.7288 ZX= -3.2469 XY= -18.5890 YY= 167.1936 ZY= -11.9143 XZ= 0.1121 YZ= -10.6033 ZZ= 180.3421 Eigenvalues: 152.3900 179.7810 190.6099 13 H Isotropic = 30.9508 Anisotropy = 8.8386 XX= 28.7523 YX= -1.0566 ZX= 2.7690 XY= -1.1142 YY= 28.2756 ZY= 0.4337 XZ= 2.7480 YZ= 1.9312 ZZ= 35.8243 Eigenvalues: 26.5848 29.4243 36.8432 14 H Isotropic = 29.8981 Anisotropy = 6.3448 XX= 29.8509 YX= 1.7667 ZX= 1.6591 XY= 0.8585 YY= 33.3766 ZY= -1.3588 XZ= 2.2448 YZ= -2.9116 ZZ= 26.4669 Eigenvalues: 24.8487 30.7176 34.1279 15 H Isotropic = 31.0137 Anisotropy = 11.5411 XX= 36.2236 YX= -4.4358 ZX= -0.9113 XY= -5.2737 YY= 29.1614 ZY= 0.2197 XZ= 0.0804 YZ= -0.2347 ZZ= 27.6562 Eigenvalues: 26.6511 27.6823 38.7078 16 H Isotropic = 27.7071 Anisotropy = 6.3015 XX= 27.0452 YX= -2.6397 ZX= -1.2504 XY= -1.2566 YY= 25.1453 ZY= 1.7040 XZ= -0.9401 YZ= 1.5998 ZZ= 30.9307 Eigenvalues: 23.8222 27.3909 31.9081 17 H Isotropic = 29.3075 Anisotropy = 5.8730 XX= 32.2357 YX= 0.9155 ZX= -0.7540 XY= 0.3606 YY= 30.7964 ZY= -2.2480 XZ= -1.8043 YZ= -3.4314 ZZ= 24.8903 Eigenvalues: 23.6402 31.0594 33.2228 18 C Isotropic = 138.3151 Anisotropy = 49.8057 XX= 123.0006 YX= -3.0281 ZX= -5.3715 XY= -3.9939 YY= 170.3443 ZY= 12.5008 XZ= -0.9011 YZ= 0.5751 ZZ= 121.6004 Eigenvalues: 118.8968 124.5296 171.5189 19 C Isotropic = 172.9872 Anisotropy = 27.0303 XX= 155.6868 YX= 1.3709 ZX= 3.8610 XY= 2.5103 YY= 182.5033 ZY= -4.9996 XZ= 5.8276 YZ= -13.4634 ZZ= 180.7716 Eigenvalues: 154.2748 173.6794 191.0074 20 H Isotropic = 31.3445 Anisotropy = 11.7748 XX= 27.3195 YX= -0.2725 ZX= -0.0544 XY= 0.3861 YY= 38.8796 ZY= -1.3710 XZ= -0.3012 YZ= -2.4072 ZZ= 27.8343 Eigenvalues: 27.2254 27.6137 39.1943 21 H Isotropic = 30.6517 Anisotropy = 7.2161 XX= 31.8114 YX= -1.1882 ZX= -3.0022 XY= 0.2784 YY= 29.1582 ZY= -2.7841 XZ= -4.5146 YZ= -2.0507 ZZ= 30.9856 Eigenvalues: 26.0871 30.4056 35.4625 22 H Isotropic = 31.2381 Anisotropy = 7.0715 XX= 32.7668 YX= 1.2887 ZX= 3.0827 XY= 3.0755 YY= 28.9268 ZY= -2.5482 XZ= 3.9407 YZ= -1.1054 ZZ= 32.0207 Eigenvalues: 26.0688 31.6930 35.9524 23 H Isotropic = 27.7307 Anisotropy = 9.2392 XX= 29.3715 YX= 1.0411 ZX= -4.5139 XY= 3.8850 YY= 27.3383 ZY= 1.3347 XZ= -6.0138 YZ= -0.7526 ZZ= 26.4823 Eigenvalues: 21.8928 27.4091 33.8902 24 H Isotropic = 28.9352 Anisotropy = 7.1708 XX= 26.9615 YX= 0.0113 ZX= 3.1002 XY= 2.9042 YY= 30.5807 ZY= 2.6362 XZ= 3.1726 YZ= 1.8235 ZZ= 29.2634 Eigenvalues: 24.7701 28.3198 33.7157 25 O Isotropic = -171.8888 Anisotropy = 734.5517 XX= -254.3520 YX= -6.2852 ZX= 90.7161 XY= -33.8345 YY= -457.6195 ZY= -310.4081 XZ= 84.3251 YZ= -262.2936 ZZ= 196.3049 Eigenvalues: -565.7632 -267.7157 317.8123 26 H Isotropic = 23.8485 Anisotropy = 9.1958 XX= 25.5860 YX= -0.9058 ZX= -4.5541 XY= -0.2408 YY= 20.7931 ZY= 0.4994 XZ= -4.4166 YZ= 1.2449 ZZ= 25.1665 Eigenvalues: 20.5279 21.0385 29.9791 27 H Isotropic = 23.7915 Anisotropy = 6.1787 XX= 27.8013 YX= -0.3700 ZX= 0.7269 XY= -0.0988 YY= 20.5691 ZY= 0.0492 XZ= 0.7055 YZ= 0.6151 ZZ= 23.0040 Eigenvalues: 20.5096 22.9543 27.9106 28 H Isotropic = 23.7443 Anisotropy = 7.6806 XX= 22.4749 YX= 0.6776 ZX= 2.4106 XY= 0.5954 YY= 20.9762 ZY= 1.5199 XZ= 1.5453 YZ= 1.9243 ZZ= 27.7818 Eigenvalues: 20.5465 21.8216 28.8647 29 H Isotropic = 29.3860 Anisotropy = 8.5199 XX= 34.2484 YX= 1.8119 ZX= -2.1409 XY= 3.2837 YY= 25.2178 ZY= 0.9436 XZ= -0.2570 YZ= 0.5944 ZZ= 28.6918 Eigenvalues: 24.2936 28.7984 35.0659 30 H Isotropic = 29.1880 Anisotropy = 8.4827 XX= 28.5816 YX= -1.9403 ZX= 2.1214 XY= -3.2605 YY= 29.0970 ZY= -3.8784 XZ= 2.8862 YZ= -2.6353 ZZ= 29.8854 Eigenvalues: 26.0700 26.6510 34.8431 31 H Isotropic = 29.3407 Anisotropy = 7.5934 XX= 29.4908 YX= -0.0888 ZX= 1.6590 XY= -0.7456 YY= 27.8840 ZY= 5.1317 XZ= -0.6189 YZ= 4.7532 ZZ= 30.6473 Eigenvalues: 24.0567 29.5624 34.4030 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.58333 -14.77024 -10.63628 -10.57771 -10.56684 Alpha occ. eigenvalues -- -10.55442 -10.55316 -10.54747 -10.54660 -10.54390 Alpha occ. eigenvalues -- -10.54278 -10.53525 -10.53420 -10.52045 -1.15909 Alpha occ. eigenvalues -- -1.04456 -0.97316 -0.88463 -0.87167 -0.85865 Alpha occ. eigenvalues -- -0.83301 -0.78366 -0.74268 -0.72945 -0.69282 Alpha occ. eigenvalues -- -0.68103 -0.61467 -0.59361 -0.56960 -0.56384 Alpha occ. eigenvalues -- -0.54584 -0.52219 -0.51309 -0.50543 -0.49716 Alpha occ. eigenvalues -- -0.49320 -0.48199 -0.47316 -0.46542 -0.45504 Alpha occ. eigenvalues -- -0.45075 -0.43409 -0.43176 -0.42609 -0.42074 Alpha occ. eigenvalues -- -0.41023 -0.40343 -0.40005 -0.33230 -0.30610 Alpha occ. eigenvalues -- -0.30292 -0.29925 Alpha virt. eigenvalues -- 0.00374 0.01992 0.05808 0.07462 0.07651 Alpha virt. eigenvalues -- 0.08389 0.09321 0.10378 0.10933 0.12303 Alpha virt. eigenvalues -- 0.12751 0.13094 0.13929 0.14144 0.14849 Alpha virt. eigenvalues -- 0.15752 0.16045 0.17295 0.17595 0.17903 Alpha virt. eigenvalues -- 0.18817 0.19551 0.20589 0.21237 0.22911 Alpha virt. eigenvalues -- 0.24668 0.25589 0.26064 0.26583 0.27643 Alpha virt. eigenvalues -- 0.28753 0.28904 0.29375 0.31203 0.31453 Alpha virt. eigenvalues -- 0.32269 0.33081 0.33353 0.34106 0.34564 Alpha virt. eigenvalues -- 0.34858 0.36059 0.36530 0.38195 0.38490 Alpha virt. eigenvalues -- 0.39595 0.40352 0.40964 0.41675 0.42537 Alpha virt. eigenvalues -- 0.42787 0.43586 0.44510 0.44897 0.45522 Alpha virt. eigenvalues -- 0.46566 0.47053 0.47218 0.47381 0.47867 Alpha virt. eigenvalues -- 0.48558 0.48570 0.49175 0.49385 0.50465 Alpha virt. eigenvalues -- 0.50720 0.51279 0.51498 0.51839 0.52420 Alpha virt. eigenvalues -- 0.52816 0.53295 0.53788 0.54293 0.54848 Alpha virt. eigenvalues -- 0.55286 0.55626 0.56200 0.57441 0.59787 Alpha virt. eigenvalues -- 0.60289 0.61116 0.61359 0.62115 0.63028 Alpha virt. eigenvalues -- 0.64387 0.65030 0.66226 0.66985 0.68486 Alpha virt. eigenvalues -- 0.69460 0.70685 0.71013 0.71596 0.72539 Alpha virt. eigenvalues -- 0.73796 0.73981 0.74667 0.75385 0.77621 Alpha virt. eigenvalues -- 0.78408 0.79521 0.80283 0.80495 0.81180 Alpha virt. eigenvalues -- 0.83485 0.83600 0.84018 0.85731 0.85888 Alpha virt. eigenvalues -- 0.88026 0.89403 0.89900 0.90118 0.91020 Alpha virt. eigenvalues -- 0.91746 0.92247 0.92608 0.93922 0.94198 Alpha virt. eigenvalues -- 0.96098 0.97592 0.98662 0.98954 0.99588 Alpha virt. eigenvalues -- 1.00755 1.02025 1.02684 1.02913 1.03693 Alpha virt. eigenvalues -- 1.04429 1.04785 1.05453 1.06278 1.07098 Alpha virt. eigenvalues -- 1.07413 1.08978 1.09534 1.09714 1.11053 Alpha virt. eigenvalues -- 1.11824 1.12068 1.12911 1.13315 1.13899 Alpha virt. eigenvalues -- 1.15510 1.15894 1.16576 1.17698 1.19221 Alpha virt. eigenvalues -- 1.19697 1.20076 1.20920 1.21389 1.22166 Alpha virt. eigenvalues -- 1.23282 1.24205 1.24787 1.25375 1.25928 Alpha virt. eigenvalues -- 1.27302 1.28253 1.28503 1.29664 1.30809 Alpha virt. eigenvalues -- 1.31518 1.32012 1.32927 1.33258 1.33377 Alpha virt. eigenvalues -- 1.34033 1.34507 1.35249 1.35971 1.37007 Alpha virt. eigenvalues -- 1.37710 1.38854 1.40064 1.40353 1.41490 Alpha virt. eigenvalues -- 1.41712 1.43225 1.44021 1.44169 1.44849 Alpha virt. eigenvalues -- 1.46121 1.47055 1.47195 1.48198 1.50234 Alpha virt. eigenvalues -- 1.51585 1.51928 1.52349 1.53030 1.54367 Alpha virt. eigenvalues -- 1.54474 1.56412 1.57311 1.58658 1.59618 Alpha virt. eigenvalues -- 1.60231 1.61199 1.62344 1.63516 1.64058 Alpha virt. eigenvalues -- 1.64604 1.65253 1.67803 1.68865 1.70429 Alpha virt. eigenvalues -- 1.71079 1.76251 1.78969 1.79806 1.81534 Alpha virt. eigenvalues -- 1.86165 1.86749 1.89493 1.95288 1.97890 Alpha virt. eigenvalues -- 2.00602 2.03372 2.03873 2.06619 2.09733 Alpha virt. eigenvalues -- 2.13337 2.14122 2.16276 2.18763 2.19729 Alpha virt. eigenvalues -- 2.22566 2.24531 2.25868 2.26229 2.27828 Alpha virt. eigenvalues -- 2.28857 2.29589 2.30188 2.32263 2.34014 Alpha virt. eigenvalues -- 2.35804 2.36421 2.38502 2.39720 2.40989 Alpha virt. eigenvalues -- 2.42014 2.43570 2.44426 2.45906 2.46141 Alpha virt. eigenvalues -- 2.47385 2.47612 2.49421 2.49795 2.50828 Alpha virt. eigenvalues -- 2.53121 2.53558 2.54384 2.55608 2.56247 Alpha virt. eigenvalues -- 2.56912 2.57557 2.59323 2.60583 2.60818 Alpha virt. eigenvalues -- 2.62704 2.63786 2.65443 2.65992 2.66532 Alpha virt. eigenvalues -- 2.66573 2.67302 2.69281 2.70257 2.70802 Alpha virt. eigenvalues -- 2.73432 2.74494 2.74859 2.75666 2.77015 Alpha virt. eigenvalues -- 2.77026 2.78074 2.79182 2.80057 2.81115 Alpha virt. eigenvalues -- 2.81906 2.82168 2.83260 2.83833 2.84920 Alpha virt. eigenvalues -- 2.85161 2.85819 2.86629 2.87268 2.88226 Alpha virt. eigenvalues -- 2.89067 2.91216 2.91635 2.92441 2.92858 Alpha virt. eigenvalues -- 2.94178 2.94923 2.95716 2.96306 2.97257 Alpha virt. eigenvalues -- 2.97764 2.97881 2.99158 2.99859 3.00257 Alpha virt. eigenvalues -- 3.01204 3.01656 3.02230 3.03225 3.03931 Alpha virt. eigenvalues -- 3.04487 3.05223 3.06030 3.06292 3.07053 Alpha virt. eigenvalues -- 3.07484 3.07710 3.08033 3.09331 3.10064 Alpha virt. eigenvalues -- 3.11109 3.11282 3.11825 3.12387 3.12792 Alpha virt. eigenvalues -- 3.13249 3.14225 3.14855 3.15220 3.16076 Alpha virt. eigenvalues -- 3.17840 3.18018 3.19295 3.19434 3.20960 Alpha virt. eigenvalues -- 3.21673 3.22619 3.23690 3.23720 3.24818 Alpha virt. eigenvalues -- 3.26046 3.27050 3.27698 3.28833 3.29791 Alpha virt. eigenvalues -- 3.29984 3.31387 3.31937 3.32243 3.33287 Alpha virt. eigenvalues -- 3.34116 3.34309 3.34966 3.35858 3.37309 Alpha virt. eigenvalues -- 3.37714 3.38015 3.38781 3.40079 3.40703 Alpha virt. eigenvalues -- 3.40885 3.41739 3.42170 3.44278 3.44609 Alpha virt. eigenvalues -- 3.44651 3.45347 3.45732 3.47114 3.47692 Alpha virt. eigenvalues -- 3.47913 3.49184 3.50190 3.51053 3.51553 Alpha virt. eigenvalues -- 3.53132 3.55050 3.55428 3.56217 3.57045 Alpha virt. eigenvalues -- 3.57539 3.58145 3.58529 3.59864 3.61983 Alpha virt. eigenvalues -- 3.62305 3.65406 3.65677 3.66694 3.68009 Alpha virt. eigenvalues -- 3.69276 3.70250 3.70609 3.71043 3.71513 Alpha virt. eigenvalues -- 3.73783 3.74744 3.75968 3.76430 3.77142 Alpha virt. eigenvalues -- 3.77757 3.78907 3.79865 3.80674 3.81195 Alpha virt. eigenvalues -- 3.81322 3.82014 3.83323 3.84179 3.84737 Alpha virt. eigenvalues -- 3.85527 3.85793 3.86565 3.86992 3.88321 Alpha virt. eigenvalues -- 3.89836 3.90204 3.91228 3.91714 3.92193 Alpha virt. eigenvalues -- 3.93250 3.93907 3.95066 3.95472 3.95702 Alpha virt. eigenvalues -- 3.96306 3.97556 3.98322 3.99870 4.00337 Alpha virt. eigenvalues -- 4.01984 4.02448 4.03031 4.04040 4.04368 Alpha virt. eigenvalues -- 4.05210 4.06446 4.06961 4.07781 4.08017 Alpha virt. eigenvalues -- 4.09207 4.09609 4.11083 4.11474 4.11772 Alpha virt. eigenvalues -- 4.12567 4.13352 4.13762 4.14587 4.15892 Alpha virt. eigenvalues -- 4.17262 4.18351 4.19716 4.19924 4.21172 Alpha virt. eigenvalues -- 4.22967 4.23805 4.24246 4.24861 4.26333 Alpha virt. eigenvalues -- 4.27456 4.28306 4.29536 4.30192 4.30521 Alpha virt. eigenvalues -- 4.31811 4.32569 4.34365 4.34846 4.35973 Alpha virt. eigenvalues -- 4.37576 4.38015 4.39303 4.40173 4.41053 Alpha virt. eigenvalues -- 4.43177 4.44426 4.45956 4.47281 4.48496 Alpha virt. eigenvalues -- 4.51246 4.51351 4.53870 4.54494 4.56793 Alpha virt. eigenvalues -- 4.60033 4.64949 4.66726 4.68451 4.69456 Alpha virt. eigenvalues -- 4.70184 4.71636 4.72435 4.73160 4.75985 Alpha virt. eigenvalues -- 4.76405 4.79139 4.79574 4.80578 4.80950 Alpha virt. eigenvalues -- 4.82549 4.83517 4.84241 4.84722 4.85507 Alpha virt. eigenvalues -- 4.86409 4.88656 4.89739 4.89937 4.90815 Alpha virt. eigenvalues -- 4.92928 4.94337 4.96259 4.96366 4.97978 Alpha virt. eigenvalues -- 4.98975 5.01569 5.04125 5.04996 5.05160 Alpha virt. eigenvalues -- 5.07048 5.08018 5.10119 5.12003 5.12970 Alpha virt. eigenvalues -- 5.14551 5.16028 5.18580 5.21168 5.21787 Alpha virt. eigenvalues -- 5.22650 5.24318 5.24753 5.25951 5.27847 Alpha virt. eigenvalues -- 5.28668 5.29866 5.30150 5.30269 5.31372 Alpha virt. eigenvalues -- 5.31917 5.32961 5.34038 5.34896 5.36615 Alpha virt. eigenvalues -- 5.37968 5.41856 5.42556 5.43662 5.44356 Alpha virt. eigenvalues -- 5.45620 5.47759 5.50009 5.50523 5.51922 Alpha virt. eigenvalues -- 5.57274 5.59349 5.61717 5.63444 5.69737 Alpha virt. eigenvalues -- 5.72293 5.76182 5.76656 5.78622 5.79854 Alpha virt. eigenvalues -- 5.80925 5.82674 5.83148 5.86929 5.90667 Alpha virt. eigenvalues -- 5.91856 5.94675 5.95275 5.97318 6.01856 Alpha virt. eigenvalues -- 6.03099 6.09072 6.19637 6.28342 6.34896 Alpha virt. eigenvalues -- 6.47493 6.60022 6.61490 6.84559 6.89745 Alpha virt. eigenvalues -- 7.08019 7.15081 8.81045 10.32812 11.76730 Alpha virt. eigenvalues -- 12.27739 12.77721 12.98935 13.03698 13.16797 Alpha virt. eigenvalues -- 13.48103 13.52519 13.59946 13.67646 13.83723 Alpha virt. eigenvalues -- 15.60338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938280 0.321620 -0.060953 0.005756 -0.001142 0.008809 2 C 0.321620 5.067063 0.454389 -0.061983 -0.052061 -0.055406 3 C -0.060953 0.454389 4.962153 0.502746 -0.039061 -0.041780 4 C 0.005756 -0.061983 0.502746 4.900427 0.487446 -0.073851 5 C -0.001142 -0.052061 -0.039061 0.487446 5.051960 0.343920 6 C 0.008809 -0.055406 -0.041780 -0.073851 0.343920 5.380791 7 C -0.062699 0.463571 -0.034679 -0.034036 0.004476 0.360974 8 H -0.006193 -0.049870 0.007556 -0.001511 0.010475 -0.062167 9 C -0.000309 0.004313 0.000135 0.003083 -0.035949 0.328994 10 N 0.000000 -0.000650 0.000195 0.000635 0.016617 -0.095790 11 C 0.000000 0.000031 -0.000004 -0.000010 -0.001680 0.013475 12 C 0.000000 0.000000 0.000000 -0.000009 0.000081 -0.001479 13 H 0.000000 -0.000001 0.000000 0.000006 -0.000007 -0.000090 14 H 0.000000 0.000007 -0.000001 -0.000001 -0.000083 0.001558 15 H 0.000000 0.000000 0.000000 0.000000 0.000010 0.000019 16 H 0.000000 -0.000002 -0.000001 0.000012 0.000137 0.001666 17 H 0.000000 0.000002 0.000000 0.000003 0.000039 0.000132 18 C 0.000009 0.000375 -0.000379 -0.000604 -0.014030 0.010163 19 C -0.000005 -0.000100 0.000046 0.000180 0.002893 -0.007114 20 H 0.000000 0.000003 0.000002 -0.000021 -0.000143 0.000018 21 H 0.000000 0.000005 -0.000001 0.000001 -0.000110 0.000182 22 H -0.000006 -0.000016 0.000004 -0.000212 0.000546 0.003368 23 H 0.000011 0.000360 -0.000297 0.001575 -0.012368 0.017626 24 H 0.000000 -0.000026 0.000015 -0.000203 0.000858 -0.000599 25 O -0.000014 -0.000678 0.000306 -0.000530 0.005328 -0.115029 26 H 0.000053 -0.001597 0.006770 -0.035705 0.429321 -0.073543 27 H -0.000251 0.007633 -0.053499 0.436998 -0.054980 0.009329 28 H -0.005524 -0.062892 0.428851 -0.044058 0.007886 -0.001466 29 H 0.416432 -0.047270 -0.009171 0.000532 0.000031 -0.000460 30 H 0.395453 -0.038305 -0.002449 -0.000463 0.000202 -0.000444 31 H 0.420337 -0.046890 0.005633 -0.000200 -0.000033 0.001184 7 8 9 10 11 12 1 C -0.062699 -0.006193 -0.000309 0.000000 0.000000 0.000000 2 C 0.463571 -0.049870 0.004313 -0.000650 0.000031 0.000000 3 C -0.034679 0.007556 0.000135 0.000195 -0.000004 0.000000 4 C -0.034036 -0.001511 0.003083 0.000635 -0.000010 -0.000009 5 C 0.004476 0.010475 -0.035949 0.016617 -0.001680 0.000081 6 C 0.360974 -0.062167 0.328994 -0.095790 0.013475 -0.001479 7 C 5.036375 0.416206 -0.050314 0.008796 -0.000897 0.000120 8 H 0.416206 0.536018 -0.000197 0.000719 -0.000209 0.000017 9 C -0.050314 -0.000197 4.632579 0.348771 -0.053883 -0.003724 10 N 0.008796 0.000719 0.348771 6.656950 0.259589 -0.032053 11 C -0.000897 -0.000209 -0.053883 0.259589 4.996943 0.316817 12 C 0.000120 0.000017 -0.003724 -0.032053 0.316817 4.948752 13 H 0.000016 0.000002 -0.000268 0.000947 -0.042178 0.398761 14 H -0.000154 -0.000036 0.002892 -0.011231 -0.029074 0.405332 15 H 0.000004 0.000001 0.000449 0.006540 -0.041305 0.401438 16 H 0.000165 0.000189 -0.006571 -0.048011 0.392689 -0.042269 17 H -0.000010 0.000000 0.007208 -0.048224 0.419940 -0.043680 18 C 0.002733 -0.000183 -0.034276 0.282568 -0.032170 0.000241 19 C -0.000537 0.000389 -0.001660 -0.048432 -0.009121 0.000047 20 H -0.000117 -0.000040 0.000306 0.007053 -0.000072 0.000061 21 H 0.000112 0.000001 -0.001712 -0.006127 0.004649 0.000142 22 H 0.000274 0.000203 0.002585 -0.003143 -0.000503 -0.000048 23 H -0.003629 -0.000295 -0.013328 -0.035869 0.007988 -0.000214 24 H -0.000042 -0.000001 0.003451 -0.044832 -0.008795 0.001858 25 O 0.016554 0.013814 0.724881 -0.151168 0.012784 -0.016167 26 H 0.010310 -0.000019 -0.003994 0.010174 -0.000702 0.000152 27 H -0.001043 0.000055 -0.000239 -0.000001 0.000000 0.000000 28 H 0.008442 -0.000219 0.000072 0.000000 0.000000 0.000000 29 H 0.007489 0.000040 0.000017 0.000000 0.000000 0.000000 30 H -0.002108 0.000323 -0.000004 0.000000 0.000000 0.000000 31 H -0.008061 0.001740 -0.000046 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000009 2 C -0.000001 0.000007 0.000000 -0.000002 0.000002 0.000375 3 C 0.000000 -0.000001 0.000000 -0.000001 0.000000 -0.000379 4 C 0.000006 -0.000001 0.000000 0.000012 0.000003 -0.000604 5 C -0.000007 -0.000083 0.000010 0.000137 0.000039 -0.014030 6 C -0.000090 0.001558 0.000019 0.001666 0.000132 0.010163 7 C 0.000016 -0.000154 0.000004 0.000165 -0.000010 0.002733 8 H 0.000002 -0.000036 0.000001 0.000189 0.000000 -0.000183 9 C -0.000268 0.002892 0.000449 -0.006571 0.007208 -0.034276 10 N 0.000947 -0.011231 0.006540 -0.048011 -0.048224 0.282568 11 C -0.042178 -0.029074 -0.041305 0.392689 0.419940 -0.032170 12 C 0.398761 0.405332 0.401438 -0.042269 -0.043680 0.000241 13 H 0.602625 -0.034863 -0.031791 0.008107 -0.006853 0.000648 14 H -0.034863 0.541274 -0.032997 -0.009678 0.006121 0.000180 15 H -0.031791 -0.032997 0.591770 0.000897 -0.003857 -0.000254 16 H 0.008107 -0.009678 0.000897 0.565768 -0.036324 0.003156 17 H -0.006853 0.006121 -0.003857 -0.036324 0.583500 0.000365 18 C 0.000648 0.000180 -0.000254 0.003156 0.000365 4.999440 19 C 0.000155 -0.000196 0.000084 0.001714 -0.006251 0.318981 20 H -0.000010 0.000007 -0.000007 -0.000260 -0.000182 -0.035801 21 H -0.000014 -0.000016 0.000019 -0.000814 0.000453 -0.035389 22 H -0.000004 0.000015 -0.000004 -0.000116 0.000189 -0.032460 23 H -0.000287 0.000120 0.000007 -0.000852 0.000982 0.417695 24 H 0.000104 0.000160 -0.000321 -0.001063 -0.004386 0.417390 25 O 0.000119 0.011528 -0.000303 0.014315 0.001370 0.002632 26 H 0.000224 -0.000134 0.000013 0.000105 0.000025 -0.002588 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000042 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000005 0.000000 0.000000 -0.000006 0.000011 0.000000 2 C -0.000100 0.000003 0.000005 -0.000016 0.000360 -0.000026 3 C 0.000046 0.000002 -0.000001 0.000004 -0.000297 0.000015 4 C 0.000180 -0.000021 0.000001 -0.000212 0.001575 -0.000203 5 C 0.002893 -0.000143 -0.000110 0.000546 -0.012368 0.000858 6 C -0.007114 0.000018 0.000182 0.003368 0.017626 -0.000599 7 C -0.000537 -0.000117 0.000112 0.000274 -0.003629 -0.000042 8 H 0.000389 -0.000040 0.000001 0.000203 -0.000295 -0.000001 9 C -0.001660 0.000306 -0.001712 0.002585 -0.013328 0.003451 10 N -0.048432 0.007053 -0.006127 -0.003143 -0.035869 -0.044832 11 C -0.009121 -0.000072 0.004649 -0.000503 0.007988 -0.008795 12 C 0.000047 0.000061 0.000142 -0.000048 -0.000214 0.001858 13 H 0.000155 -0.000010 -0.000014 -0.000004 -0.000287 0.000104 14 H -0.000196 0.000007 -0.000016 0.000015 0.000120 0.000160 15 H 0.000084 -0.000007 0.000019 -0.000004 0.000007 -0.000321 16 H 0.001714 -0.000260 -0.000814 -0.000116 -0.000852 -0.001063 17 H -0.006251 -0.000182 0.000453 0.000189 0.000982 -0.004386 18 C 0.318981 -0.035801 -0.035389 -0.032460 0.417695 0.417390 19 C 4.981662 0.395565 0.407049 0.392077 -0.052647 -0.057395 20 H 0.395565 0.582335 -0.034509 -0.028327 -0.002174 -0.000445 21 H 0.407049 -0.034509 0.576701 -0.034750 0.006476 -0.006836 22 H 0.392077 -0.028327 -0.034750 0.573470 -0.006656 0.007724 23 H -0.052647 -0.002174 0.006476 -0.006656 0.533267 -0.024550 24 H -0.057395 -0.000445 -0.006836 0.007724 -0.024550 0.574431 25 O 0.000075 -0.000025 0.000034 -0.000427 -0.000072 -0.000426 26 H 0.001003 -0.000079 -0.000014 0.000008 -0.007505 -0.000226 27 H -0.000005 0.000001 0.000000 0.000000 0.000101 0.000002 28 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 29 H 0.000000 0.000000 0.000000 0.000001 -0.000001 0.000000 30 H 0.000004 0.000000 0.000000 -0.000006 0.000006 0.000000 31 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C -0.000014 0.000053 -0.000251 -0.005524 0.416432 0.395453 2 C -0.000678 -0.001597 0.007633 -0.062892 -0.047270 -0.038305 3 C 0.000306 0.006770 -0.053499 0.428851 -0.009171 -0.002449 4 C -0.000530 -0.035705 0.436998 -0.044058 0.000532 -0.000463 5 C 0.005328 0.429321 -0.054980 0.007886 0.000031 0.000202 6 C -0.115029 -0.073543 0.009329 -0.001466 -0.000460 -0.000444 7 C 0.016554 0.010310 -0.001043 0.008442 0.007489 -0.002108 8 H 0.013814 -0.000019 0.000055 -0.000219 0.000040 0.000323 9 C 0.724881 -0.003994 -0.000239 0.000072 0.000017 -0.000004 10 N -0.151168 0.010174 -0.000001 0.000000 0.000000 0.000000 11 C 0.012784 -0.000702 0.000000 0.000000 0.000000 0.000000 12 C -0.016167 0.000152 0.000000 0.000000 0.000000 0.000000 13 H 0.000119 0.000224 0.000000 0.000000 0.000000 0.000000 14 H 0.011528 -0.000134 0.000000 0.000000 0.000000 0.000000 15 H -0.000303 0.000013 0.000000 0.000000 0.000000 0.000000 16 H 0.014315 0.000105 0.000000 0.000000 0.000000 0.000000 17 H 0.001370 0.000025 0.000000 0.000000 0.000000 0.000000 18 C 0.002632 -0.002588 0.000042 0.000000 0.000000 -0.000005 19 C 0.000075 0.001003 -0.000005 0.000000 0.000000 0.000004 20 H -0.000025 -0.000079 0.000001 0.000000 0.000000 0.000000 21 H 0.000034 -0.000014 0.000000 0.000000 0.000000 0.000000 22 H -0.000427 0.000008 0.000000 0.000000 0.000001 -0.000006 23 H -0.000072 -0.007505 0.000101 0.000001 -0.000001 0.000006 24 H -0.000426 -0.000226 0.000002 0.000000 0.000000 0.000000 25 O 7.867009 -0.000222 0.000005 0.000000 0.000000 -0.000001 26 H -0.000222 0.540556 -0.007848 -0.000276 -0.000001 -0.000003 27 H 0.000005 -0.007848 0.572493 -0.008799 -0.000027 0.000008 28 H 0.000000 -0.000276 -0.008799 0.571276 0.002102 0.000579 29 H 0.000000 -0.000001 -0.000027 0.002102 0.584707 -0.036416 30 H -0.000001 -0.000003 0.000008 0.000579 -0.036416 0.591112 31 H -0.000033 -0.000004 0.000020 -0.000152 -0.030867 -0.033964 31 1 C 0.420337 2 C -0.046890 3 C 0.005633 4 C -0.000200 5 C -0.000033 6 C 0.001184 7 C -0.008061 8 H 0.001740 9 C -0.000046 10 N 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.000000 19 C -0.000001 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 O -0.000033 26 H -0.000004 27 H 0.000020 28 H -0.000152 29 H -0.030867 30 H -0.033964 31 H 0.575972 Mulliken charges: 1 1 C -0.369662 2 C 0.098379 3 C -0.126527 4 C -0.086005 5 C -0.150578 6 C 0.047009 7 C -0.138291 8 H 0.133193 9 C 0.146736 10 N -0.074025 11 C -0.204300 12 C -0.334178 13 H 0.104652 14 H 0.149271 15 H 0.109587 16 H 0.157040 17 H 0.129437 18 C -0.268480 19 C -0.318457 20 H 0.116859 21 H 0.124465 22 H 0.126212 23 H 0.174529 24 H 0.144152 25 O -0.385659 26 H 0.135749 27 H 0.100007 28 H 0.104176 29 H 0.112863 30 H 0.126482 31 H 0.115364 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014954 2 C 0.098379 3 C -0.022351 4 C 0.014002 5 C -0.014829 6 C 0.047009 7 C -0.005098 9 C 0.146736 10 N -0.074025 11 C 0.082177 12 C 0.029332 18 C 0.050200 19 C 0.049078 25 O -0.385659 Electronic spatial extent (au): = 3339.8967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2559 Y= 3.3872 Z= 0.7246 Tot= 3.4732 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.8967 YY= -91.5173 ZZ= -82.6158 XY= 3.4811 XZ= 1.3321 YZ= -0.4386 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7799 YY= -8.8407 ZZ= 0.0608 XY= 3.4811 XZ= 1.3321 YZ= -0.4386 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2367 YYY= 11.9448 ZZZ= 2.3630 XYY= 6.9392 XXY= 2.7210 XXZ= -4.4826 XZZ= -5.0408 YZZ= 2.4632 YYZ= 1.7486 XYZ= -5.8177 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3046.8143 YYYY= -731.0590 ZZZZ= -605.9909 XXXY= -9.6586 XXXZ= -20.2154 YYYX= 14.2901 YYYZ= -5.5959 ZZZX= -8.3773 ZZZY= 20.9061 XXYY= -670.9336 XXZZ= -630.7970 YYZZ= -232.4767 XXYZ= 15.3810 YYXZ= 12.5354 ZZXY= -3.7430 N-N= 8.935982237127D+02 E-N=-3.175145623320D+03 KE= 5.939453119735D+02 1\1\GINC-COMPUTE-0-12\SP\RM062X\CC-pVTZ\C12H17N1O1\ZDANOVSKAIA\26-May- 2016\0\\#N M062X/cc-pVTZ NMR Geom=Connectivity\\7. O-to-methyl DEET NM R (C12H17ON)\\0,1\C\C,1,1.5035208\C,2,1.3922296,1,120.83608\C,3,1.3871 469,2,120.93021,1,-179.41761,0\C,4,1.3863754,3,120.15497,2,1.0018938,0 \C,5,1.3900275,4,119.60532,3,-0.7688676,0\C,2,1.3902169,3,118.33561,4, 0.1854965,0\H,7,1.0832251,2,120.23367,3,177.17176,0\C,6,1.5021432,7,11 7.87668,2,176.43806,0\N,9,1.3658262,6,118.43923,7,134.03385,0\C,10,1.4 646259,9,115.97338,6,177.58118,0\C,11,1.5207489,10,111.8083,9,-77.7252 02,0\H,12,1.0900836,11,110.6139,10,-59.651551,0\H,12,1.0879033,11,109. 91993,10,60.74229,0\H,12,1.0898661,11,110.32293,10,-179.6723,0\H,11,1. 0907614,10,109.18006,9,44.170983,0\H,11,1.0896083,10,107.32778,9,161.1 6836,0\C,10,1.4598391,9,123.31814,6,-25.649457,0\C,18,1.5236195,10,112 .27364,9,-83.318469,0\H,19,1.0898639,18,110.67753,10,-176.87609,0\H,19 ,1.0901056,18,111.17664,10,-56.526296,0\H,19,1.0906478,18,110.0094,10, 63.318651,0\H,18,1.0850073,10,109.48431,9,38.720427,0\H,18,1.0911434,1 0,107.52214,9,154.7814,0\O,9,1.2188603,6,119.63392,7,-47.697753,0\H,5, 1.0826159,6,119.8646,7,177.87246,0\H,4,1.081701,5,119.92714,6,178.7663 2,0\H,3,1.0832416,2,119.3057,7,-178.99682,0\H,1,1.0891262,2,111.1278,3 ,-32.336413,0\H,1,1.0915645,2,110.68126,3,87.156984,0\H,1,1.0887356,2, 111.12341,3,-153.21378,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-597.4 589917\RMSD=8.233e-09\Dipole=0.6546393,-1.173155,0.2498448\Quadrupole= 0.3073065,-5.0785753,4.7712688,3.8713301,-3.0123923,-1.5184246\PG=C01 [X(C12H17N1O1)]\\@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 3 hours 46 minutes 19.1 seconds. File lengths (MBytes): RWF= 254 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 06:42:32 2016.