Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567437/Gau-23190.inp" -scrdir="/scratch/webmo-5066/567437/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23191. 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-away-from-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 1.50372 B2 1.39307 B3 1.38611 B4 1.38715 B5 1.38792 B6 1.38977 B7 1.08446 B8 1.50226 B9 1.36447 B10 1.46382 B11 1.52073 B12 1.09031 B13 1.08828 B14 1.08986 B15 1.09004 B16 1.08972 B17 1.459 B18 1.5235 B19 1.08986 B20 1.09019 B21 1.09057 B22 1.08523 B23 1.09124 B24 1.21878 B25 1.08161 B26 1.08164 B27 1.08323 B28 1.09136 B29 1.08871 B30 1.08955 A1 120.67379 A2 120.90936 A3 120.19242 A4 119.59518 A5 118.32492 A6 119.50584 A7 121.62003 A8 118.33354 A9 116.19078 A10 111.62082 A11 110.65788 A12 109.73239 A13 110.51797 A14 108.96953 A15 107.47992 A16 123.62529 A17 112.25388 A18 110.74389 A19 111.10521 A20 109.93168 A21 109.5205 A22 107.52901 A23 119.66633 A24 119.27299 A25 119.87339 A26 119.26092 A27 110.6203 A28 111.30591 A29 111.09298 D1 -177.43693 D2 -0.0948 D3 -1.51942 D4 1.34227 D5 179.98293 D6 -175.50352 D7 -55.48554 D8 178.26259 D9 -80.31899 D10 -59.71649 D11 60.47637 D12 -179.88583 D13 41.30879 D14 158.30395 D15 -22.39405 D16 -83.24681 D17 -176.86285 D18 -56.49019 D19 63.27583 D20 38.91052 D21 154.87196 D22 123.02918 D23 -177.43883 D24 179.0164 D25 -179.17721 D26 79.30206 D27 -160.9033 D28 -40.00301 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 1.503717 3 6 0 1.198160 0.000000 2.214392 4 6 0 1.204466 -0.053182 3.599462 5 6 0 0.008949 -0.105508 4.301022 6 6 0 -1.193804 -0.072321 3.609206 7 6 0 -1.191108 -0.026064 2.219290 8 1 0 -2.135044 -0.026259 1.685392 9 6 0 -2.470435 -0.201079 4.390490 10 7 0 -3.454706 0.719960 4.179135 11 6 0 -4.692963 0.527431 4.935718 12 6 0 -5.584951 -0.523022 4.292657 13 1 0 -5.853081 -0.230504 3.277125 14 1 0 -5.062849 -1.477269 4.258313 15 1 0 -6.501402 -0.650402 4.868581 16 1 0 -4.443270 0.230345 5.954332 17 1 0 -5.203722 1.489118 4.977803 18 6 0 -3.212324 2.050022 3.630632 19 6 0 -2.765231 3.041425 4.697538 20 1 0 -2.644700 4.037707 4.272471 21 1 0 -3.492503 3.101004 5.507501 22 1 0 -1.809808 2.727720 5.119546 23 1 0 -2.461489 1.988825 2.849467 24 1 0 -4.137679 2.384636 3.158881 25 8 0 -2.611081 -1.129396 5.167581 26 1 0 -0.003380 -0.183507 5.379746 27 1 0 2.144218 -0.062670 4.134932 28 1 0 2.135345 0.033699 1.672222 29 1 0 0.189612 -1.003692 -0.384349 30 1 0 -0.958480 0.331842 -0.395579 31 1 0 0.778688 0.653466 -0.392111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503717 0.000000 3 C 2.517761 1.393071 0.000000 4 C 3.796010 2.417791 1.386105 0.000000 5 C 4.302326 2.799309 2.404035 1.387151 0.000000 6 C 3.802205 2.421463 2.769879 2.398366 1.387921 7 C 2.518862 1.389770 2.389416 2.764848 2.404175 8 H 2.720230 2.142921 3.375024 3.849249 3.382974 9 C 5.041814 3.804857 4.270179 3.761981 2.482838 10 N 5.469781 4.428453 5.101738 4.758325 3.562746 11 C 6.831061 5.837869 6.510694 6.074731 4.786588 12 C 7.063436 6.264457 7.113602 6.840867 5.609466 13 H 6.712022 6.120186 7.134602 7.067130 5.952091 14 H 6.778495 5.950005 6.749828 6.460754 5.254206 15 H 8.148272 7.349392 8.170129 7.832480 6.557721 16 H 7.433019 6.293145 6.772440 6.125580 4.761143 17 H 7.353551 6.431599 7.130078 6.733750 5.492978 18 C 5.263374 4.364102 5.065640 4.892083 3.933489 19 C 6.242086 5.205503 5.578957 5.151783 4.213845 20 H 6.446047 5.564487 5.941914 5.657243 4.920254 21 H 7.221245 6.151756 6.516374 5.970849 4.898723 22 H 6.076645 4.877508 4.992820 4.373777 3.464829 23 H 4.258382 3.438808 4.213287 4.262806 3.549128 24 H 5.725854 5.054349 5.920282 5.888598 4.969893 25 O 5.898913 4.638661 4.950473 4.263289 2.943438 26 H 5.382876 3.880372 3.390699 2.155293 1.081610 27 H 4.658246 3.394833 2.141828 1.081643 2.142147 28 H 2.712409 2.142248 1.083235 2.142040 3.384011 29 H 1.091364 2.146659 2.962773 4.219496 4.774105 30 H 1.088708 2.153167 3.401935 4.559269 4.815107 31 H 1.089552 2.151171 2.719711 4.075940 4.816019 6 7 8 9 10 6 C 0.000000 7 C 1.390688 0.000000 8 H 2.142222 1.084464 0.000000 9 C 1.502255 2.526147 2.731410 0.000000 10 N 2.462561 3.085681 2.918408 1.364468 0.000000 11 C 3.789914 4.466355 4.173025 2.401589 1.463819 12 C 4.466812 4.883818 4.352753 3.132639 2.468975 13 H 4.673775 4.784852 4.049584 3.561284 2.732986 14 H 4.167101 4.610205 4.159013 2.892532 2.724006 15 H 5.485508 5.967224 5.439423 4.084012 3.411097 16 H 4.018738 4.959117 4.859794 2.554174 2.090049 17 H 4.515594 5.099632 4.749013 3.266888 2.070877 18 C 2.929031 3.222940 3.042275 2.489024 1.458997 19 C 3.653665 4.246065 4.345210 3.270323 2.476554 20 H 4.408781 4.779406 4.844435 4.244008 3.416470 21 H 4.354025 5.087958 5.121620 3.632642 2.726785 22 H 3.240496 4.046925 4.414022 3.089630 2.760645 23 H 2.536248 2.463894 2.349937 2.677781 2.089142 24 H 3.860807 3.921300 3.463255 3.313984 2.068458 25 O 2.356823 3.453417 3.683634 1.218781 2.260276 26 H 2.136418 3.379936 4.268134 2.658062 3.764222 27 H 3.379182 3.846482 4.930888 4.623796 5.653531 28 H 3.853100 3.371668 4.270831 5.353252 6.164758 29 H 4.327791 3.105009 3.262397 5.524412 6.089124 30 H 4.032001 2.649481 2.417226 5.047422 5.225877 31 H 4.519737 3.340849 3.642510 5.844683 6.230757 11 12 13 14 15 11 C 0.000000 12 C 1.520731 0.000000 13 H 2.161313 1.090305 0.000000 14 H 2.148142 1.088282 1.772461 0.000000 15 H 2.159224 1.089861 1.769001 1.767929 0.000000 16 H 1.090037 2.152246 3.060619 2.485217 2.488067 17 H 1.089720 2.159507 2.504212 3.055645 2.504685 18 C 2.492755 3.562049 3.507046 4.032395 4.432024 19 C 3.176956 4.562898 4.717830 5.088277 5.255265 20 H 4.117926 5.426392 5.431579 6.021844 6.099825 21 H 2.896777 4.357493 4.652511 4.998704 4.851261 22 H 3.631480 5.050027 5.337946 5.385716 5.786687 23 H 3.386383 4.260069 4.075686 4.556943 5.230988 24 H 2.629583 3.440134 3.129784 4.120559 4.209717 25 O 2.670780 3.158652 3.859067 2.637982 3.931086 26 H 4.763904 5.696575 6.216288 5.341316 6.534797 27 H 6.909162 7.744472 8.044924 7.345619 8.696575 28 H 7.584192 8.171878 8.152329 7.796466 9.234614 29 H 7.381531 7.446544 7.107627 7.026161 8.513975 30 H 6.512093 6.641881 6.145089 6.463547 7.707151 31 H 7.638102 7.989185 7.630535 7.764665 9.076049 16 17 18 19 20 16 H 0.000000 17 H 1.765335 0.000000 18 C 3.197817 2.468835 0.000000 19 C 3.506782 2.904211 1.523503 0.000000 20 H 4.534260 3.679863 2.164496 1.089856 0.000000 21 H 3.056844 2.409777 2.169263 1.090191 1.766772 22 H 3.724093 3.615643 2.154806 1.090566 1.769363 23 H 4.081653 3.507044 1.085227 2.148392 2.501284 24 H 3.542444 2.290607 1.091237 2.163897 2.490324 25 O 2.413460 3.689773 3.582235 4.200054 5.244169 26 H 4.496003 5.477480 4.283150 4.300398 5.101106 27 H 6.840400 7.557162 5.780167 5.835634 6.306009 28 H 7.851962 8.179671 6.041399 6.497276 6.755902 29 H 7.947662 8.003426 6.084277 7.135801 7.425295 30 H 7.243993 6.945114 4.923651 6.045332 6.194148 31 H 8.229533 8.082296 5.836181 6.645768 6.703059 21 22 23 24 25 21 H 0.000000 22 H 1.766724 0.000000 23 H 3.060241 2.474654 0.000000 24 H 2.538790 3.062825 1.749861 0.000000 25 O 4.334598 3.939758 3.888359 4.325946 0.000000 26 H 4.793571 3.436005 4.142902 5.349770 2.782054 27 H 6.607981 4.938630 5.203229 6.812064 4.981680 28 H 7.469297 5.891182 5.132184 6.862062 6.008235 29 H 8.069722 6.943629 5.142088 6.539167 6.219615 30 H 6.995420 6.073022 3.941441 5.191865 5.984568 31 H 7.683680 6.432822 4.773862 6.306913 6.751245 26 27 28 29 30 26 H 0.000000 27 H 2.485224 0.000000 28 H 4.285680 2.464610 0.000000 29 H 5.825353 5.012974 3.015219 0.000000 30 H 5.876408 5.505261 3.733155 1.761219 0.000000 31 H 5.884427 4.782430 2.546783 1.758763 1.766694 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 3.402220 2.072245 -0.113767 2 6 0 2.654649 0.767522 -0.113327 3 6 0 3.332436 -0.439845 0.040022 4 6 0 2.655167 -1.648124 -0.011513 5 6 0 1.283359 -1.670746 -0.216008 6 6 0 0.588569 -0.475360 -0.337023 7 6 0 1.276761 0.732244 -0.291208 8 1 0 0.729888 1.660873 -0.412206 9 6 0 -0.884212 -0.532038 -0.627667 10 7 0 -1.728179 0.195388 0.159952 11 6 0 -3.148593 0.137153 -0.189043 12 6 0 -3.480169 1.067887 -1.345076 13 1 0 -3.238441 2.099889 -1.089526 14 1 0 -2.908103 0.779394 -2.224775 15 1 0 -4.541049 1.011898 -1.588377 16 1 0 -3.407214 -0.888723 -0.451479 17 1 0 -3.715570 0.413812 0.699488 18 6 0 -1.394217 0.636652 1.509925 19 6 0 -1.649677 -0.446254 2.550653 20 1 0 -1.444974 -0.073308 3.554045 21 1 0 -2.684815 -0.786657 2.517025 22 1 0 -1.002527 -1.303489 2.361761 23 1 0 -0.352940 0.940347 1.544968 24 1 0 -1.993077 1.523556 1.723384 25 8 0 -1.288761 -1.196170 -1.566120 26 1 0 0.745102 -2.605614 -0.294627 27 1 0 3.198729 -2.576672 0.099347 28 1 0 4.404753 -0.429342 0.193071 29 1 0 3.867637 2.248216 -1.085105 30 1 0 2.737292 2.909213 0.092730 31 1 0 4.194896 2.070230 0.633752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1296774 0.4050685 0.3986153 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 895.7179851990 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= 2.55D-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) = -597.458844261 A.U. after 14 cycles NFock= 14 Conv=0.78D-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 0.33220880D+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= 1.91D+01 9.90D-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= 1.60D-01 1.38D-01. 3 vectors produced by pass 2 Test12= 1.05D-12 3.33D-08 XBig12= 3.06D-03 1.32D-02. 3 vectors produced by pass 3 Test12= 1.05D-12 3.33D-08 XBig12= 3.16D-05 1.02D-03. 3 vectors produced by pass 4 Test12= 1.05D-12 3.33D-08 XBig12= 2.63D-07 9.58D-05. 3 vectors produced by pass 5 Test12= 1.05D-12 3.33D-08 XBig12= 4.08D-09 1.96D-05. 3 vectors produced by pass 6 Test12= 1.05D-12 3.33D-08 XBig12= 4.37D-11 2.14D-06. 3 vectors produced by pass 7 Test12= 1.05D-12 3.33D-08 XBig12= 4.32D-13 1.12D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 = 164.0655 Anisotropy = 41.3453 XX= 167.0093 YX= 15.3200 ZX= 4.6809 XY= 10.6494 YY= 184.7695 ZY= 3.4920 XZ= 1.0927 YZ= -5.0193 ZZ= 140.4179 Eigenvalues: 139.9894 160.5782 191.6291 2 C Isotropic = 29.5614 Anisotropy = 226.4713 XX= -21.4313 YX= -34.9348 ZX= -24.3204 XY= -39.1048 YY= -66.9536 ZY= 9.3008 XZ= -24.7561 YZ= 3.4685 ZZ= 177.0691 Eigenvalues: -87.8086 -4.0495 180.5423 3 C Isotropic = 37.4646 Anisotropy = 195.6696 XX= -78.5719 YX= -7.1337 ZX= -34.7174 XY= 0.7990 YY= 28.1487 ZY= 7.2630 XZ= -30.4251 YZ= 12.9114 ZZ= 162.8169 Eigenvalues: -82.9193 27.4021 167.9110 4 C Isotropic = 38.4710 Anisotropy = 212.6064 XX= 0.1487 YX= 44.2561 ZX= -28.2793 XY= 47.4262 YY= -60.5788 ZY= 15.5799 XZ= -25.8049 YZ= 14.8847 ZZ= 175.8432 Eigenvalues: -87.8310 23.0355 180.2086 5 C Isotropic = 40.7555 Anisotropy = 209.6626 XX= 3.3293 YX= -42.3093 ZX= -25.6351 XY= -43.6098 YY= -57.3384 ZY= -1.2613 XZ= -29.1160 YZ= -7.1682 ZZ= 176.2756 Eigenvalues: -80.6521 22.3880 180.5306 6 C Isotropic = 27.2994 Anisotropy = 200.7093 XX= -75.3679 YX= -12.7722 ZX= -34.4407 XY= -3.9873 YY= 4.7654 ZY= 4.5889 XZ= -44.3481 YZ= 28.3206 ZZ= 152.5008 Eigenvalues: -82.3436 3.1362 161.1056 7 C Isotropic = 39.9490 Anisotropy = 179.6968 XX= 9.1185 YX= 42.5684 ZX= -22.7899 XY= 37.2238 YY= -43.9154 ZY= 16.0286 XZ= -27.4635 YZ= 23.8156 ZZ= 154.6439 Eigenvalues: -69.2006 29.3007 159.7468 8 H Isotropic = 23.8890 Anisotropy = 11.2115 XX= 28.8573 YX= 4.3920 ZX= -0.1612 XY= 5.0463 YY= 22.3154 ZY= 0.2966 XZ= -1.4391 YZ= 0.1024 ZZ= 20.4942 Eigenvalues: 19.5243 20.7793 31.3633 9 C Isotropic = -2.2960 Anisotropy = 139.0800 XX= -81.5751 YX= 26.6664 ZX= 12.6223 XY= 36.9237 YY= 61.9749 ZY= -34.3675 XZ= 13.6873 YZ= -53.7155 ZZ= 12.7124 Eigenvalues: -93.3378 -3.9741 90.4240 10 N Isotropic = 111.1073 Anisotropy = 104.7509 XX= 118.6175 YX= -24.2815 ZX= -53.1888 XY= -65.0688 YY= 139.1360 ZY= -63.6250 XZ= -105.8238 YZ= -37.9327 ZZ= 75.5685 Eigenvalues: -14.8620 167.2428 180.9413 11 C Isotropic = 142.1794 Anisotropy = 45.6224 XX= 170.5007 YX= -0.1823 ZX= 7.3717 XY= -2.0212 YY= 123.4298 ZY= -11.2675 XZ= 10.3744 YZ= -0.9141 ZZ= 132.6078 Eigenvalues: 120.1993 133.7446 172.5944 12 C Isotropic = 174.5319 Anisotropy = 24.0817 XX= 178.8217 YX= 4.2943 ZX= 5.8153 XY= 1.1781 YY= 172.9693 ZY= -15.0673 XZ= 12.0961 YZ= -17.6054 ZZ= 171.8047 Eigenvalues: 153.2608 179.7485 190.5863 13 H Isotropic = 30.9229 Anisotropy = 8.5491 XX= 28.0757 YX= -0.1067 ZX= 1.7385 XY= -0.0932 YY= 36.5604 ZY= 0.0274 XZ= 1.2208 YZ= -1.4074 ZZ= 28.1326 Eigenvalues: 26.6070 29.5394 36.6223 14 H Isotropic = 29.9541 Anisotropy = 6.4537 XX= 28.3291 YX= -2.4869 ZX= -1.7100 XY= -2.7028 YY= 27.4558 ZY= -1.1652 XZ= -0.3401 YZ= 0.0617 ZZ= 34.0774 Eigenvalues: 25.1295 30.4763 34.2566 15 H Isotropic = 31.0091 Anisotropy = 11.6739 XX= 36.5209 YX= -0.8238 ZX= 3.9337 XY= -1.5443 YY= 27.6075 ZY= -1.1859 XZ= 4.9950 YZ= -1.0261 ZZ= 28.8989 Eigenvalues: 26.5424 27.6932 38.7917 16 H Isotropic = 27.6175 Anisotropy = 6.5552 XX= 28.1497 YX= 2.6678 ZX= 2.2660 XY= 2.2188 YY= 30.2538 ZY= -0.1822 XZ= 1.0424 YZ= 0.2829 ZZ= 24.4489 Eigenvalues: 23.6942 27.1706 31.9877 17 H Isotropic = 29.3601 Anisotropy = 6.0519 XX= 32.2596 YX= -1.5899 ZX= -1.6252 XY= -0.4184 YY= 24.0664 ZY= -1.7549 XZ= -1.1039 YZ= -0.7176 ZZ= 31.7544 Eigenvalues: 23.6998 30.9858 33.3948 18 C Isotropic = 138.9151 Anisotropy = 48.1196 XX= 126.7447 YX= 6.4553 ZX= 4.6983 XY= 3.0690 YY= 126.1076 ZY= 9.6944 XZ= 10.2722 YZ= 20.8787 ZZ= 163.8930 Eigenvalues: 119.9467 125.8038 170.9949 19 C Isotropic = 173.0922 Anisotropy = 27.3346 XX= 153.9517 YX= 2.9258 ZX= -1.9413 XY= 0.0317 YY= 177.5790 ZY= -10.9324 XZ= -1.1921 YZ= -2.7887 ZZ= 187.7459 Eigenvalues: 153.8190 174.1423 191.3153 20 H Isotropic = 31.3669 Anisotropy = 11.7889 XX= 27.4648 YX= 0.2479 ZX= 0.5651 XY= 0.3062 YY= 27.4959 ZY= 0.3124 XZ= 0.1556 YZ= 1.5464 ZZ= 39.1402 Eigenvalues: 27.1893 27.6853 39.2262 21 H Isotropic = 30.7109 Anisotropy = 7.4256 XX= 33.6708 YX= 2.1236 ZX= -0.3970 XY= 3.2153 YY= 28.0724 ZY= -2.3809 XZ= -2.1930 YZ= -2.5732 ZZ= 30.3894 Eigenvalues: 26.1210 30.3504 35.6612 22 H Isotropic = 31.2103 Anisotropy = 6.8942 XX= 30.5572 YX= -3.1408 ZX= -0.9887 XY= -4.4454 YY= 33.0132 ZY= -1.4083 XZ= -2.9792 YZ= -2.4816 ZZ= 30.0605 Eigenvalues: 25.9520 31.8724 35.8064 23 H Isotropic = 27.8552 Anisotropy = 9.6737 XX= 31.8559 YX= 2.8493 ZX= -2.2271 XY= 3.6891 YY= 24.6187 ZY= -0.1793 XZ= -4.8172 YZ= 2.8259 ZZ= 27.0909 Eigenvalues: 21.9504 27.3107 34.3043 24 H Isotropic = 28.9882 Anisotropy = 6.9521 XX= 25.6421 YX= -1.5700 ZX= 1.3710 XY= -2.4195 YY= 31.8654 ZY= 1.5839 XZ= -1.0841 YZ= 3.0666 ZZ= 29.4570 Eigenvalues: 24.8979 28.4437 33.6229 25 O Isotropic = -168.0536 Anisotropy = 729.1521 XX= -269.2017 YX= 13.7428 ZX= -82.7141 XY= 25.0277 YY= 60.6265 ZY= -366.0018 XZ= -72.5107 YZ= -416.1116 ZZ= -295.5856 Eigenvalues: -557.7292 -264.4793 318.0478 26 H Isotropic = 23.6212 Anisotropy = 8.3296 XX= 26.5626 YX= -3.5399 ZX= 0.7221 XY= -4.1729 YY= 23.2594 ZY= -0.0931 XZ= 0.9746 YZ= -0.0340 ZZ= 21.0415 Eigenvalues: 20.4126 21.2767 29.1742 27 H Isotropic = 23.6689 Anisotropy = 5.9522 XX= 26.6213 YX= 1.8510 ZX= 0.6256 XY= 1.9849 YY= 23.6637 ZY= 0.3824 XZ= 0.5611 YZ= 0.4170 ZZ= 20.7217 Eigenvalues: 20.6446 22.7251 27.6370 28 H Isotropic = 23.7269 Anisotropy = 7.7770 XX= 21.7091 YX= 0.3664 ZX= 0.0219 XY= -0.5783 YY= 28.8813 ZY= -0.4498 XZ= 0.6115 YZ= -0.5164 ZZ= 20.5902 Eigenvalues: 20.4836 21.7855 28.9115 29 H Isotropic = 29.1661 Anisotropy = 9.0315 XX= 29.3139 YX= 2.0439 ZX= -3.0031 XY= 2.2488 YY= 28.5822 ZY= -2.1883 XZ= -4.3939 YZ= -3.8152 ZZ= 29.6022 Eigenvalues: 25.5369 26.7743 35.1871 30 H Isotropic = 29.5952 Anisotropy = 7.1368 XX= 30.7697 YX= -0.2664 ZX= -0.3085 XY= -2.7327 YY= 33.5038 ZY= 1.1705 XZ= -0.3423 YZ= 1.5068 ZZ= 24.5122 Eigenvalues: 24.3153 30.1173 34.3531 31 H Isotropic = 29.3159 Anisotropy = 8.3591 XX= 31.6015 YX= 0.3494 ZX= 4.1651 XY= 2.3970 YY= 28.9453 ZY= 0.9305 XZ= 4.7158 YZ= 1.0152 ZZ= 27.4008 Eigenvalues: 24.5871 28.4718 34.8886 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 -- -19.58264 -14.77071 -10.63610 -10.57804 -10.56702 Alpha occ. eigenvalues -- -10.55624 -10.55333 -10.54659 -10.54570 -10.54388 Alpha occ. eigenvalues -- -10.54368 -10.53820 -10.53408 -10.52162 -1.15862 Alpha occ. eigenvalues -- -1.04505 -0.97363 -0.88414 -0.87295 -0.86048 Alpha occ. eigenvalues -- -0.83224 -0.78472 -0.74286 -0.73007 -0.69958 Alpha occ. eigenvalues -- -0.67452 -0.61386 -0.59686 -0.57099 -0.56383 Alpha occ. eigenvalues -- -0.54515 -0.52238 -0.51505 -0.50481 -0.49904 Alpha occ. eigenvalues -- -0.49445 -0.47857 -0.47474 -0.46626 -0.45807 Alpha occ. eigenvalues -- -0.44830 -0.43569 -0.43198 -0.42656 -0.42148 Alpha occ. eigenvalues -- -0.41147 -0.40437 -0.40064 -0.33078 -0.30976 Alpha occ. eigenvalues -- -0.30135 -0.29798 Alpha virt. eigenvalues -- 0.00482 0.02073 0.05671 0.07059 0.07659 Alpha virt. eigenvalues -- 0.08541 0.09216 0.09984 0.11123 0.12470 Alpha virt. eigenvalues -- 0.12672 0.13501 0.13747 0.13945 0.14835 Alpha virt. eigenvalues -- 0.15468 0.16087 0.16749 0.17248 0.17705 Alpha virt. eigenvalues -- 0.18855 0.19138 0.20210 0.22085 0.22815 Alpha virt. eigenvalues -- 0.24418 0.25232 0.26169 0.26451 0.27461 Alpha virt. eigenvalues -- 0.28328 0.29253 0.30242 0.30960 0.31820 Alpha virt. eigenvalues -- 0.32470 0.32798 0.33246 0.33802 0.34972 Alpha virt. eigenvalues -- 0.35285 0.35862 0.36378 0.37839 0.38845 Alpha virt. eigenvalues -- 0.38942 0.39961 0.40580 0.41700 0.42589 Alpha virt. eigenvalues -- 0.42932 0.43709 0.44084 0.45144 0.45474 Alpha virt. eigenvalues -- 0.46303 0.46786 0.47256 0.47461 0.47946 Alpha virt. eigenvalues -- 0.48169 0.48488 0.48892 0.49349 0.50104 Alpha virt. eigenvalues -- 0.50431 0.51106 0.51453 0.51967 0.52141 Alpha virt. eigenvalues -- 0.52722 0.53041 0.53911 0.54251 0.54775 Alpha virt. eigenvalues -- 0.55565 0.56330 0.56521 0.57564 0.59804 Alpha virt. eigenvalues -- 0.60192 0.61277 0.61357 0.62609 0.62871 Alpha virt. eigenvalues -- 0.63871 0.65364 0.66300 0.67353 0.67998 Alpha virt. eigenvalues -- 0.69620 0.70453 0.70929 0.72323 0.72814 Alpha virt. eigenvalues -- 0.73454 0.73847 0.74178 0.75776 0.77405 Alpha virt. eigenvalues -- 0.78081 0.79235 0.79863 0.80236 0.82429 Alpha virt. eigenvalues -- 0.83436 0.83585 0.84596 0.85303 0.86529 Alpha virt. eigenvalues -- 0.87056 0.87392 0.89087 0.90412 0.90847 Alpha virt. eigenvalues -- 0.91607 0.92211 0.92594 0.93531 0.94939 Alpha virt. eigenvalues -- 0.96370 0.98026 0.98662 0.99543 0.99893 Alpha virt. eigenvalues -- 1.00797 1.01331 1.02005 1.03127 1.03518 Alpha virt. eigenvalues -- 1.03664 1.04612 1.05889 1.06188 1.07243 Alpha virt. eigenvalues -- 1.08047 1.08610 1.09215 1.10086 1.10661 Alpha virt. eigenvalues -- 1.10986 1.11974 1.12645 1.13189 1.13350 Alpha virt. eigenvalues -- 1.14685 1.16154 1.16823 1.17502 1.18947 Alpha virt. eigenvalues -- 1.19897 1.20141 1.20778 1.22260 1.22870 Alpha virt. eigenvalues -- 1.22972 1.23620 1.25256 1.25937 1.26631 Alpha virt. eigenvalues -- 1.27667 1.27780 1.28464 1.28735 1.30266 Alpha virt. eigenvalues -- 1.31503 1.32063 1.32624 1.33502 1.34326 Alpha virt. eigenvalues -- 1.34666 1.35000 1.35579 1.36026 1.37157 Alpha virt. eigenvalues -- 1.37887 1.38281 1.38958 1.39848 1.40742 Alpha virt. eigenvalues -- 1.42255 1.43040 1.43868 1.44620 1.45316 Alpha virt. eigenvalues -- 1.45543 1.46513 1.47566 1.48643 1.50158 Alpha virt. eigenvalues -- 1.50622 1.51997 1.52873 1.53261 1.53583 Alpha virt. eigenvalues -- 1.55216 1.56944 1.57809 1.58416 1.59007 Alpha virt. eigenvalues -- 1.59766 1.61514 1.62198 1.63703 1.64330 Alpha virt. eigenvalues -- 1.65320 1.66464 1.67336 1.68201 1.69515 Alpha virt. eigenvalues -- 1.71873 1.76332 1.78928 1.81220 1.83041 Alpha virt. eigenvalues -- 1.85316 1.87220 1.90900 1.94620 1.97423 Alpha virt. eigenvalues -- 1.99621 2.02467 2.05381 2.07685 2.10130 Alpha virt. eigenvalues -- 2.11143 2.14172 2.15409 2.18252 2.19830 Alpha virt. eigenvalues -- 2.22591 2.23466 2.25611 2.26126 2.27426 Alpha virt. eigenvalues -- 2.29189 2.29711 2.30326 2.32276 2.33559 Alpha virt. eigenvalues -- 2.36769 2.37271 2.38648 2.40302 2.40858 Alpha virt. eigenvalues -- 2.42813 2.43073 2.44538 2.45675 2.46344 Alpha virt. eigenvalues -- 2.46936 2.47629 2.48716 2.49487 2.50684 Alpha virt. eigenvalues -- 2.52039 2.52480 2.54229 2.56148 2.56555 Alpha virt. eigenvalues -- 2.57728 2.58084 2.58534 2.60041 2.61680 Alpha virt. eigenvalues -- 2.63451 2.64159 2.64815 2.65722 2.66306 Alpha virt. eigenvalues -- 2.67002 2.67544 2.69151 2.70493 2.71422 Alpha virt. eigenvalues -- 2.73301 2.74234 2.75208 2.76010 2.76748 Alpha virt. eigenvalues -- 2.77690 2.77856 2.78639 2.79893 2.81080 Alpha virt. eigenvalues -- 2.82057 2.82784 2.82972 2.83688 2.84885 Alpha virt. eigenvalues -- 2.85285 2.86200 2.86464 2.87389 2.88123 Alpha virt. eigenvalues -- 2.89606 2.89900 2.91108 2.91724 2.93103 Alpha virt. eigenvalues -- 2.93847 2.94029 2.95306 2.96381 2.97219 Alpha virt. eigenvalues -- 2.97661 2.98176 2.99563 2.99889 3.00843 Alpha virt. eigenvalues -- 3.01026 3.01580 3.02600 3.03192 3.03611 Alpha virt. eigenvalues -- 3.04941 3.05566 3.05940 3.06209 3.06577 Alpha virt. eigenvalues -- 3.07521 3.08053 3.08574 3.09285 3.09970 Alpha virt. eigenvalues -- 3.10454 3.11489 3.11839 3.12327 3.13003 Alpha virt. eigenvalues -- 3.13527 3.14480 3.14827 3.16101 3.16267 Alpha virt. eigenvalues -- 3.16956 3.18599 3.18782 3.19297 3.20847 Alpha virt. eigenvalues -- 3.21545 3.22495 3.22724 3.23994 3.24605 Alpha virt. eigenvalues -- 3.26795 3.27157 3.28160 3.28610 3.29383 Alpha virt. eigenvalues -- 3.30019 3.31098 3.32193 3.32828 3.33165 Alpha virt. eigenvalues -- 3.33967 3.34614 3.34719 3.35725 3.36478 Alpha virt. eigenvalues -- 3.37673 3.38915 3.39059 3.39591 3.40698 Alpha virt. eigenvalues -- 3.41197 3.41849 3.42627 3.43212 3.43816 Alpha virt. eigenvalues -- 3.44271 3.45268 3.45767 3.47513 3.47755 Alpha virt. eigenvalues -- 3.48826 3.49520 3.49835 3.51038 3.51803 Alpha virt. eigenvalues -- 3.53391 3.53953 3.54958 3.56590 3.57208 Alpha virt. eigenvalues -- 3.57402 3.58052 3.58655 3.60704 3.61255 Alpha virt. eigenvalues -- 3.63948 3.65646 3.66749 3.67132 3.68075 Alpha virt. eigenvalues -- 3.68271 3.69800 3.70497 3.71377 3.72844 Alpha virt. eigenvalues -- 3.74286 3.74599 3.75167 3.75902 3.77699 Alpha virt. eigenvalues -- 3.78572 3.78898 3.79673 3.80394 3.81287 Alpha virt. eigenvalues -- 3.81704 3.82200 3.83069 3.84002 3.84583 Alpha virt. eigenvalues -- 3.85038 3.85887 3.86924 3.87306 3.88331 Alpha virt. eigenvalues -- 3.89167 3.89513 3.90867 3.91116 3.92232 Alpha virt. eigenvalues -- 3.93152 3.94023 3.94371 3.95119 3.95983 Alpha virt. eigenvalues -- 3.96798 3.97756 3.99288 4.00390 4.00842 Alpha virt. eigenvalues -- 4.01202 4.02086 4.03141 4.03662 4.04367 Alpha virt. eigenvalues -- 4.05556 4.05735 4.06629 4.07272 4.07526 Alpha virt. eigenvalues -- 4.08573 4.10301 4.10544 4.11356 4.12384 Alpha virt. eigenvalues -- 4.12744 4.12948 4.14300 4.15112 4.16117 Alpha virt. eigenvalues -- 4.17630 4.18022 4.19869 4.20689 4.21172 Alpha virt. eigenvalues -- 4.22628 4.23928 4.24671 4.25127 4.26424 Alpha virt. eigenvalues -- 4.27531 4.28421 4.29221 4.30031 4.30921 Alpha virt. eigenvalues -- 4.31481 4.31717 4.33555 4.34196 4.34912 Alpha virt. eigenvalues -- 4.35678 4.38065 4.39379 4.41060 4.41717 Alpha virt. eigenvalues -- 4.44110 4.44895 4.46343 4.48069 4.48932 Alpha virt. eigenvalues -- 4.49728 4.51403 4.53380 4.54464 4.57674 Alpha virt. eigenvalues -- 4.59612 4.64769 4.66217 4.68885 4.70167 Alpha virt. eigenvalues -- 4.70385 4.70677 4.71744 4.72875 4.74458 Alpha virt. eigenvalues -- 4.77131 4.79465 4.79837 4.80588 4.81092 Alpha virt. eigenvalues -- 4.82056 4.83428 4.83975 4.84727 4.86214 Alpha virt. eigenvalues -- 4.87453 4.88328 4.89084 4.89963 4.91011 Alpha virt. eigenvalues -- 4.93299 4.93761 4.96150 4.96773 4.98388 Alpha virt. eigenvalues -- 4.98782 5.01335 5.03909 5.04460 5.05646 Alpha virt. eigenvalues -- 5.06942 5.08201 5.09925 5.10945 5.12565 Alpha virt. eigenvalues -- 5.14860 5.15688 5.17939 5.21322 5.22562 Alpha virt. eigenvalues -- 5.23323 5.23981 5.24720 5.25671 5.27759 Alpha virt. eigenvalues -- 5.28991 5.29189 5.29621 5.30572 5.31086 Alpha virt. eigenvalues -- 5.32043 5.32831 5.33393 5.34512 5.36857 Alpha virt. eigenvalues -- 5.38888 5.40763 5.41965 5.43478 5.44416 Alpha virt. eigenvalues -- 5.45615 5.46830 5.50075 5.50577 5.51971 Alpha virt. eigenvalues -- 5.57742 5.60459 5.62673 5.63711 5.69789 Alpha virt. eigenvalues -- 5.73086 5.75517 5.76468 5.77664 5.80107 Alpha virt. eigenvalues -- 5.80785 5.82503 5.82874 5.86767 5.90046 Alpha virt. eigenvalues -- 5.92010 5.94279 5.96802 5.97747 6.00499 Alpha virt. eigenvalues -- 6.04471 6.08425 6.20793 6.27574 6.35425 Alpha virt. eigenvalues -- 6.47482 6.59698 6.61742 6.83600 6.89285 Alpha virt. eigenvalues -- 7.07815 7.15279 8.81753 10.28872 11.86227 Alpha virt. eigenvalues -- 12.36729 12.69572 13.00071 13.01508 13.14902 Alpha virt. eigenvalues -- 13.50043 13.53412 13.60222 13.69420 13.90598 Alpha virt. eigenvalues -- 15.61239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939159 0.324726 -0.060697 0.004779 -0.000596 0.008458 2 C 0.324726 5.058009 0.465611 -0.061267 -0.027325 -0.083609 3 C -0.060697 0.465611 4.966550 0.495993 -0.047244 -0.037942 4 C 0.004779 -0.061267 0.495993 4.906928 0.492391 -0.061957 5 C -0.000596 -0.027325 -0.047244 0.492391 4.990909 0.366183 6 C 0.008458 -0.083609 -0.037942 -0.061957 0.366183 5.334705 7 C -0.062352 0.454733 -0.034138 -0.051373 -0.011326 0.384212 8 H -0.005297 -0.037801 0.006329 -0.001369 0.009698 -0.056239 9 C -0.000375 0.001151 0.000457 0.003727 -0.044021 0.330102 10 N 0.000005 0.001373 0.000157 -0.000486 0.007181 -0.094820 11 C 0.000000 -0.000027 -0.000005 0.000023 -0.000880 0.013151 12 C 0.000000 -0.000010 0.000000 0.000000 0.000117 -0.001347 13 H -0.000001 0.000009 0.000000 -0.000001 0.000012 -0.000090 14 H 0.000000 -0.000007 -0.000001 0.000003 -0.000135 0.001472 15 H 0.000000 0.000001 0.000000 0.000000 0.000004 0.000017 16 H 0.000000 0.000020 -0.000001 0.000002 0.000170 0.001809 17 H 0.000000 0.000004 0.000000 0.000001 -0.000005 0.000174 18 C 0.000134 -0.000307 -0.000349 0.000397 0.003321 0.009944 19 C -0.000005 0.000298 0.000046 -0.000134 -0.001270 -0.006321 20 H 0.000000 -0.000039 0.000002 -0.000002 -0.000115 0.000006 21 H 0.000000 0.000002 0.000000 0.000007 0.000133 0.000123 22 H 0.000002 -0.000240 -0.000021 0.000032 0.000630 0.004117 23 H -0.000122 0.000880 -0.000148 0.000153 -0.003257 0.014976 24 H -0.000004 -0.000224 0.000010 -0.000023 -0.000054 -0.000897 25 O 0.000000 -0.000646 0.000283 -0.000320 0.014366 -0.111571 26 H 0.000059 -0.001157 0.007445 -0.043204 0.430419 -0.070925 27 H -0.000259 0.007635 -0.054893 0.436904 -0.054983 0.009774 28 H -0.004824 -0.063511 0.427907 -0.043823 0.007345 -0.001287 29 H 0.396334 -0.039338 -0.004889 -0.000364 0.000241 -0.000711 30 H 0.419409 -0.048489 0.006575 -0.000248 -0.000037 0.001246 31 H 0.413759 -0.045155 -0.009866 0.000382 0.000040 -0.000486 7 8 9 10 11 12 1 C -0.062352 -0.005297 -0.000375 0.000005 0.000000 0.000000 2 C 0.454733 -0.037801 0.001151 0.001373 -0.000027 -0.000010 3 C -0.034138 0.006329 0.000457 0.000157 -0.000005 0.000000 4 C -0.051373 -0.001369 0.003727 -0.000486 0.000023 0.000000 5 C -0.011326 0.009698 -0.044021 0.007181 -0.000880 0.000117 6 C 0.384212 -0.056239 0.330102 -0.094820 0.013151 -0.001347 7 C 5.102920 0.403495 -0.039327 0.016283 -0.001804 0.000045 8 H 0.403495 0.541123 -0.002981 0.009933 -0.000816 0.000239 9 C -0.039327 -0.002981 4.642196 0.336795 -0.051040 -0.003714 10 N 0.016283 0.009933 0.336795 6.667001 0.256850 -0.030109 11 C -0.001804 -0.000816 -0.051040 0.256850 5.000913 0.316998 12 C 0.000045 0.000239 -0.003714 -0.030109 0.316998 4.947140 13 H -0.000039 0.000203 -0.000291 -0.000032 -0.040993 0.398433 14 H -0.000028 -0.000148 0.003345 -0.012192 -0.028355 0.404277 15 H 0.000012 0.000015 0.000367 0.006809 -0.041641 0.402089 16 H 0.000027 0.000097 -0.007304 -0.046037 0.392134 -0.043460 17 H 0.000050 0.000037 0.007137 -0.048676 0.419801 -0.045994 18 C -0.014311 -0.002273 -0.033632 0.282394 -0.032213 -0.000702 19 C 0.002500 0.000957 -0.002919 -0.047059 -0.009411 0.000093 20 H -0.000090 -0.000075 0.000337 0.007124 -0.000005 0.000064 21 H -0.000116 -0.000014 -0.001452 -0.005911 0.003833 0.000113 22 H 0.000622 0.000011 0.001986 -0.003413 -0.000344 -0.000050 23 H -0.010576 -0.007875 -0.012360 -0.035935 0.008003 -0.000225 24 H 0.001139 -0.000197 0.003467 -0.045331 -0.007409 0.001828 25 O 0.007614 -0.000226 0.729228 -0.154025 0.011780 -0.015150 26 H 0.009807 -0.000059 -0.001027 0.000543 -0.000200 0.000014 27 H -0.001275 0.000061 -0.000198 0.000006 0.000000 0.000000 28 H 0.009065 -0.000302 0.000073 -0.000001 0.000000 0.000000 29 H 0.001254 0.000158 -0.000006 0.000000 0.000000 0.000000 30 H -0.008205 0.002097 -0.000005 -0.000026 0.000000 0.000000 31 H 0.006872 0.000160 0.000012 -0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000134 2 C 0.000009 -0.000007 0.000001 0.000020 0.000004 -0.000307 3 C 0.000000 -0.000001 0.000000 -0.000001 0.000000 -0.000349 4 C -0.000001 0.000003 0.000000 0.000002 0.000001 0.000397 5 C 0.000012 -0.000135 0.000004 0.000170 -0.000005 0.003321 6 C -0.000090 0.001472 0.000017 0.001809 0.000174 0.009944 7 C -0.000039 -0.000028 0.000012 0.000027 0.000050 -0.014311 8 H 0.000203 -0.000148 0.000015 0.000097 0.000037 -0.002273 9 C -0.000291 0.003345 0.000367 -0.007304 0.007137 -0.033632 10 N -0.000032 -0.012192 0.006809 -0.046037 -0.048676 0.282394 11 C -0.040993 -0.028355 -0.041641 0.392134 0.419801 -0.032213 12 C 0.398433 0.404277 0.402089 -0.043460 -0.045994 -0.000702 13 H 0.603469 -0.034900 -0.032246 0.007832 -0.006838 0.000813 14 H -0.034900 0.544195 -0.033170 -0.009603 0.006078 0.000142 15 H -0.032246 -0.033170 0.590770 0.000933 -0.003259 -0.000195 16 H 0.007832 -0.009603 0.000933 0.560225 -0.033279 0.004145 17 H -0.006838 0.006078 -0.003259 -0.033279 0.582125 0.000023 18 C 0.000813 0.000142 -0.000195 0.004145 0.000023 4.998685 19 C 0.000155 -0.000190 0.000083 0.001400 -0.005101 0.321367 20 H -0.000010 0.000007 -0.000007 -0.000221 -0.000261 -0.036191 21 H -0.000010 -0.000015 0.000017 -0.000557 0.000662 -0.035366 22 H -0.000003 0.000013 -0.000003 -0.000090 0.000107 -0.032360 23 H -0.000305 0.000138 0.000002 -0.000818 0.000896 0.415513 24 H 0.000250 0.000177 -0.000371 -0.000970 -0.005477 0.416605 25 O 0.000134 0.010910 -0.000360 0.015498 0.001437 0.002605 26 H 0.000001 -0.000025 0.000001 0.000158 0.000002 -0.000137 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000008 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 -0.000014 30 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000086 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000018 19 20 21 22 23 24 1 C -0.000005 0.000000 0.000000 0.000002 -0.000122 -0.000004 2 C 0.000298 -0.000039 0.000002 -0.000240 0.000880 -0.000224 3 C 0.000046 0.000002 0.000000 -0.000021 -0.000148 0.000010 4 C -0.000134 -0.000002 0.000007 0.000032 0.000153 -0.000023 5 C -0.001270 -0.000115 0.000133 0.000630 -0.003257 -0.000054 6 C -0.006321 0.000006 0.000123 0.004117 0.014976 -0.000897 7 C 0.002500 -0.000090 -0.000116 0.000622 -0.010576 0.001139 8 H 0.000957 -0.000075 -0.000014 0.000011 -0.007875 -0.000197 9 C -0.002919 0.000337 -0.001452 0.001986 -0.012360 0.003467 10 N -0.047059 0.007124 -0.005911 -0.003413 -0.035935 -0.045331 11 C -0.009411 -0.000005 0.003833 -0.000344 0.008003 -0.007409 12 C 0.000093 0.000064 0.000113 -0.000050 -0.000225 0.001828 13 H 0.000155 -0.000010 -0.000010 -0.000003 -0.000305 0.000250 14 H -0.000190 0.000007 -0.000015 0.000013 0.000138 0.000177 15 H 0.000083 -0.000007 0.000017 -0.000003 0.000002 -0.000371 16 H 0.001400 -0.000221 -0.000557 -0.000090 -0.000818 -0.000970 17 H -0.005101 -0.000261 0.000662 0.000107 0.000896 -0.005477 18 C 0.321367 -0.036191 -0.035366 -0.032360 0.415513 0.416605 19 C 4.979272 0.395478 0.406916 0.392043 -0.053612 -0.057016 20 H 0.395478 0.583043 -0.034513 -0.028392 -0.002003 -0.000387 21 H 0.406916 -0.034513 0.576868 -0.034610 0.006568 -0.006918 22 H 0.392043 -0.028392 -0.034610 0.572163 -0.006623 0.007714 23 H -0.053612 -0.002003 0.006568 -0.006623 0.536731 -0.024346 24 H -0.057016 -0.000387 -0.006918 0.007714 -0.024346 0.575081 25 O -0.000035 -0.000023 0.000038 -0.000391 -0.000051 -0.000416 26 H 0.000365 -0.000043 0.000003 0.000174 -0.000228 -0.000003 27 H -0.000001 0.000000 0.000000 0.000000 0.000005 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000043 0.000000 30 H -0.000005 0.000001 0.000000 0.000002 -0.000111 0.000021 31 H 0.000000 0.000000 0.000000 0.000001 -0.000034 -0.000001 25 26 27 28 29 30 1 C 0.000000 0.000059 -0.000259 -0.004824 0.396334 0.419409 2 C -0.000646 -0.001157 0.007635 -0.063511 -0.039338 -0.048489 3 C 0.000283 0.007445 -0.054893 0.427907 -0.004889 0.006575 4 C -0.000320 -0.043204 0.436904 -0.043823 -0.000364 -0.000248 5 C 0.014366 0.430419 -0.054983 0.007345 0.000241 -0.000037 6 C -0.111571 -0.070925 0.009774 -0.001287 -0.000711 0.001246 7 C 0.007614 0.009807 -0.001275 0.009065 0.001254 -0.008205 8 H -0.000226 -0.000059 0.000061 -0.000302 0.000158 0.002097 9 C 0.729228 -0.001027 -0.000198 0.000073 -0.000006 -0.000005 10 N -0.154025 0.000543 0.000006 -0.000001 0.000000 -0.000026 11 C 0.011780 -0.000200 0.000000 0.000000 0.000000 0.000000 12 C -0.015150 0.000014 0.000000 0.000000 0.000000 0.000000 13 H 0.000134 0.000001 0.000000 0.000000 0.000000 -0.000001 14 H 0.010910 -0.000025 0.000000 0.000000 0.000000 0.000000 15 H -0.000360 0.000001 0.000000 0.000000 0.000000 0.000000 16 H 0.015498 0.000158 0.000000 0.000000 0.000000 0.000000 17 H 0.001437 0.000002 0.000000 0.000000 0.000000 0.000000 18 C 0.002605 -0.000137 0.000008 0.000000 -0.000014 0.000086 19 C -0.000035 0.000365 -0.000001 0.000000 0.000000 -0.000005 20 H -0.000023 -0.000043 0.000000 0.000000 0.000000 0.000001 21 H 0.000038 0.000003 0.000000 0.000000 0.000000 0.000000 22 H -0.000391 0.000174 0.000000 0.000000 0.000000 0.000002 23 H -0.000051 -0.000228 0.000005 0.000002 0.000043 -0.000111 24 H -0.000416 -0.000003 0.000000 0.000000 0.000000 0.000021 25 O 7.863007 0.010566 -0.000021 0.000000 -0.000001 0.000002 26 H 0.010566 0.535570 -0.008387 -0.000247 -0.000001 -0.000004 27 H -0.000021 -0.008387 0.573382 -0.008778 0.000006 0.000020 28 H 0.000000 -0.000247 -0.008778 0.571153 0.000687 -0.000142 29 H -0.000001 -0.000001 0.000006 0.000687 0.583456 -0.032144 30 H 0.000002 -0.000004 0.000020 -0.000142 -0.032144 0.586986 31 H 0.000000 -0.000002 -0.000024 0.001809 -0.037512 -0.032410 31 1 C 0.413759 2 C -0.045155 3 C -0.009866 4 C 0.000382 5 C 0.000040 6 C -0.000486 7 C 0.006872 8 H 0.000160 9 C 0.000012 10 N -0.000001 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 0.000018 19 C 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000001 23 H -0.000034 24 H -0.000001 25 O 0.000000 26 H -0.000002 27 H -0.000024 28 H 0.001809 29 H -0.037512 30 H -0.032410 31 H 0.585633 Mulliken charges: 1 1 C -0.372294 2 C 0.094702 3 C -0.127171 4 C -0.077149 5 C -0.131910 6 C 0.047734 7 C -0.165690 8 H 0.141059 9 C 0.140270 10 N -0.068400 11 C -0.208344 12 C -0.330685 13 H 0.104447 14 H 0.148016 15 H 0.110133 16 H 0.157889 17 H 0.130356 18 C -0.268151 19 C -0.317891 20 H 0.116315 21 H 0.124201 22 H 0.126922 23 H 0.174720 24 H 0.143753 25 O -0.384234 26 H 0.130520 27 H 0.101019 28 H 0.104875 29 H 0.132801 30 H 0.105383 31 H 0.116803 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017306 2 C 0.094702 3 C -0.022297 4 C 0.023870 5 C -0.001390 6 C 0.047734 7 C -0.024631 9 C 0.140270 10 N -0.068400 11 C 0.079901 12 C 0.031911 18 C 0.050323 19 C 0.049547 25 O -0.384234 Electronic spatial extent (au): = 3253.6325 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7067 Y= 2.0676 Z= 3.0919 Tot= 3.7861 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.7234 YY= -83.1407 ZZ= -90.9945 XY= -2.3763 XZ= -3.8402 YZ= -3.2534 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5628 YY= 0.1455 ZZ= -7.7083 XY= -2.3763 XZ= -3.8402 YZ= -3.2534 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0305 YYY= -5.2457 ZZZ= 8.9535 XYY= 9.3414 XXY= 4.1018 XXZ= 5.4118 XZZ= -6.5769 YZZ= 10.3894 YYZ= 4.0087 XYZ= 2.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2800.3833 YYYY= -731.5061 ZZZZ= -720.0607 XXXY= 2.5751 XXXZ= 17.5948 YYYX= -12.5860 YYYZ= 2.9478 ZZZX= -9.0656 ZZZY= -0.6067 XXYY= -609.7694 XXZZ= -636.6085 YYZZ= -262.6973 XXYZ= -5.6029 YYXZ= -7.7805 ZZXY= -1.0439 N-N= 8.957179851990D+02 E-N=-3.179342645969D+03 KE= 5.939472837327D+02 1\1\GINC-COMPUTE-0-11\SP\RM062X\CC-pVTZ\C12H17N1O1\ZDANOVSKAIA\26-May- 2016\0\\#N M062X/cc-pVTZ NMR Geom=Connectivity\\7. O-away-from-methyl DEET NMR (C12H17ON)\\0,1\C\C,1,1.503717\C,2,1.393071,1,120.67379\C,3,1 .386105,2,120.90936,1,-177.43693,0\C,4,1.3871507,3,120.19242,2,-0.0947 968,0\C,5,1.3879214,4,119.59518,3,-1.5194193,0\C,2,1.3897703,3,118.324 92,4,1.3422732,0\H,7,1.0844642,2,119.50584,3,179.98293,0\C,6,1.5022551 ,7,121.62003,2,-175.50352,0\N,9,1.3644678,6,118.33354,7,-55.485539,0\C ,10,1.4638186,9,116.19078,6,178.26259,0\C,11,1.5207306,10,111.62082,9, -80.318994,0\H,12,1.0903054,11,110.65788,10,-59.716488,0\H,12,1.088281 6,11,109.73239,10,60.476366,0\H,12,1.0898608,11,110.51797,10,-179.8858 3,0\H,11,1.090037,10,108.96953,9,41.308785,0\H,11,1.0897198,10,107.479 92,9,158.30395,0\C,10,1.4589965,9,123.62529,6,-22.394046,0\C,18,1.5235 025,10,112.25388,9,-83.246812,0\H,19,1.0898564,18,110.74389,10,-176.86 285,0\H,19,1.0901907,18,111.10521,10,-56.490193,0\H,19,1.0905663,18,10 9.93168,10,63.27583,0\H,18,1.0852265,10,109.5205,9,38.910522,0\H,18,1. 0912368,10,107.52901,9,154.87196,0\O,9,1.2187805,6,119.66633,7,123.029 18,0\H,5,1.0816097,6,119.27299,7,-177.43883,0\H,4,1.0816428,5,119.8733 9,6,179.0164,0\H,3,1.083235,2,119.26092,7,-179.17721,0\H,1,1.0913641,2 ,110.6203,3,79.302059,0\H,1,1.0887081,2,111.30591,3,-160.9033,0\H,1,1. 0895522,2,111.09298,3,-40.003013,0\\Version=EM64L-G09RevD.01\State=1-A \HF=-597.4588443\RMSD=7.784e-09\Dipole=-0.006308,1.2275859,-0.8436651\ Quadrupole=5.2727618,-5.2217747,-0.0509871,-2.6926323,-1.0240769,3.677 567\PG=C01 [X(C12H17N1O1)]\\@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 3 hours 42 minutes 34.2 seconds. File lengths (MBytes): RWF= 254 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 06:40:40 2016.