Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/127810/Gau-127994.inp" -scrdir="/scratch/webmo-1704971/127810/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 127995. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 6-Apr-2024 ****************************************** -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-5/1,2,3,8; 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; --------------------------------- C15H13ON 3,3-diphenyl-isoxazoline --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 C 5 B6 1 A5 2 D4 0 C 7 B7 5 A6 1 D5 0 C 8 B8 7 A7 5 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 H 12 B12 11 A11 10 D10 0 H 11 B13 10 A12 9 D11 0 H 10 B14 9 A13 8 D12 0 H 9 B15 8 A14 7 D13 0 H 8 B16 7 A15 5 D14 0 C 4 B17 3 A16 2 D15 0 C 18 B18 4 A17 3 D16 0 C 19 B19 18 A18 4 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 22 B22 21 A21 20 D20 0 H 23 B23 22 A22 21 D21 0 H 22 B24 21 A23 20 D22 0 H 21 B25 20 A24 19 D23 0 H 20 B26 19 A25 18 D24 0 H 19 B27 18 A26 4 D25 0 H 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.44767 B2 1.39443 B3 1.28179 B4 1.53673 B5 1.09122 B6 1.52 B7 1.39555 B8 1.39135 B9 1.39037 B10 1.39167 B11 1.39019 B12 1.08397 B13 1.08361 B14 1.08341 B15 1.08369 B16 1.08523 B17 1.46881 B18 1.40368 B19 1.38523 B20 1.39453 B21 1.38892 B22 1.39102 B23 1.08213 B24 1.08347 B25 1.08345 B26 1.08361 B27 1.08198 B28 1.09404 B29 1.08826 A1 108.2907 A2 110.52187 A3 105.04978 A4 110.23956 A5 114.44241 A6 120.0756 A7 120.86481 A8 120.01729 A9 119.57204 A10 120.32061 A11 119.68481 A12 120.03394 A13 120.21622 A14 119.81447 A15 119.5646 A16 121.27541 A17 120.63018 A18 120.49466 A19 120.41692 A20 119.57261 A21 120.20747 A22 119.19981 A23 120.16576 A24 120.19521 A25 119.60818 A26 119.0466 A27 108.04735 A28 107.78551 D1 12.11325 D2 -20.7401 D3 135.92293 D4 -101.10617 D5 -108.65956 D6 177.8445 D7 -0.00683 D8 0.00369 D9 0.05841 D10 179.69419 D11 179.84164 D12 179.85749 D13 179.90313 D14 -2.1004 D15 -179.29135 D16 2.19301 D17 179.55072 D18 -0.08581 D19 0.03442 D20 0.007 D21 179.26985 D22 179.85345 D23 -179.95038 D24 -179.97786 D25 -0.2713 D26 98.44681 D27 -142.69777 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.447668 3 7 0 1.323982 0.000000 1.885295 4 6 0 2.118987 0.251907 0.911901 5 6 0 1.387848 0.525534 -0.399024 6 1 0 1.802384 -0.079057 -1.207351 7 6 0 1.410274 1.985979 -0.819745 8 6 0 1.606716 2.324996 -2.159161 9 6 0 1.585872 3.654312 -2.569453 10 6 0 1.367110 4.665558 -1.640665 11 6 0 1.170036 4.338166 -0.302488 12 6 0 1.192522 3.009417 0.105613 13 1 0 1.042761 2.766421 1.151322 14 1 0 1.001456 5.120474 0.428123 15 1 0 1.352521 5.701894 -1.956229 16 1 0 1.741972 3.898403 -3.613689 17 1 0 1.777080 1.541421 -2.890403 18 6 0 3.574141 0.294243 1.107205 19 6 0 4.135700 0.013315 2.362614 20 6 0 5.508984 0.044995 2.541389 21 6 0 6.352805 0.354914 1.475253 22 6 0 5.807966 0.633530 0.228405 23 6 0 4.429478 0.603729 0.044490 24 1 0 4.021880 0.835114 -0.930874 25 1 0 6.454490 0.877800 -0.606011 26 1 0 7.426443 0.377881 1.618919 27 1 0 5.927125 -0.174623 3.516653 28 1 0 3.480612 -0.231261 3.188282 29 1 0 -0.152799 -1.028935 -0.338938 30 1 0 -0.824286 0.627989 -0.332415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447668 0.000000 3 N 2.303750 1.394434 0.000000 4 C 2.320588 2.200139 1.281790 0.000000 5 C 1.536727 2.369088 2.344862 1.525765 0.000000 6 H 2.170837 3.209979 3.130427 2.168180 1.091221 7 C 2.570014 3.327785 3.356904 2.551055 1.520003 8 C 3.556560 4.582178 4.673667 3.740527 2.526667 9 C 4.740367 5.657407 5.767787 4.896979 3.813034 10 C 5.131101 5.759707 5.848220 5.153758 4.322256 11 C 4.503351 4.822003 4.861047 4.367237 3.820068 12 C 3.238804 3.504256 3.498734 3.018658 2.542141 13 H 3.172692 2.971238 2.875914 2.745608 2.746676 14 H 5.235022 5.316168 5.333538 5.018552 4.684756 15 H 6.178005 6.776978 6.875298 6.206126 5.405630 16 H 5.593814 6.621884 6.753598 5.824091 4.672870 17 H 3.726717 4.934860 5.038706 4.029548 2.718546 18 C 3.753260 3.602357 2.399003 1.468812 2.664975 19 C 4.762997 4.235719 2.851976 2.495721 3.929338 20 C 6.067091 5.616686 4.236358 3.766978 5.085342 21 C 6.531498 6.362771 5.057980 4.272375 5.309691 22 C 5.846879 5.968286 4.822112 3.771123 4.465733 23 C 4.470653 4.685474 3.660212 2.492899 3.074789 24 H 4.211824 4.746620 3.988343 2.712371 2.704964 25 H 6.542035 6.829976 5.770550 4.635988 5.083088 26 H 7.610240 7.438023 6.119950 5.355823 6.368557 27 H 6.894067 6.280287 4.886794 4.633420 6.035543 28 H 4.725811 3.898446 2.530279 2.696180 4.221512 29 H 1.094044 2.067369 2.861259 2.892433 2.189424 30 H 1.088263 2.059736 3.150819 3.217548 2.215508 6 7 8 9 10 6 H 0.000000 7 C 2.137373 0.000000 8 C 2.593010 1.395548 0.000000 9 C 3.979981 2.423974 1.391351 0.000000 10 C 4.784203 2.802840 2.409249 1.390368 0.000000 11 C 4.553076 2.420341 2.773225 2.404102 1.391669 12 C 3.410935 1.396828 2.401914 2.779676 2.413042 13 H 3.773210 2.151572 3.387063 3.863612 3.392214 14 H 5.509209 3.398436 3.856822 3.387719 2.149543 15 H 5.846588 3.886252 3.392527 2.150137 1.083414 16 H 4.649118 3.401986 2.146988 1.083686 2.149854 17 H 2.336504 2.149372 1.085232 2.145666 3.389713 18 C 2.938646 3.355208 4.320169 5.362937 5.615173 19 C 4.265859 4.631065 5.673277 6.639562 6.733105 20 C 5.273265 5.644826 6.520833 7.385031 7.482934 21 C 5.300097 5.688234 6.294088 7.068899 7.290251 22 C 4.314379 4.718838 5.119768 5.897390 6.282664 23 C 2.989135 3.431196 3.973263 4.921876 5.358759 24 H 2.416260 2.856103 3.092160 4.070253 4.714224 25 H 4.787408 5.168931 5.292217 5.938650 6.426434 26 H 6.310835 6.687851 7.206550 7.898718 8.107070 27 H 6.272068 6.623782 7.558366 8.399281 8.415404 28 H 4.707569 5.026603 6.216195 7.199947 7.194752 29 H 2.340758 3.429881 4.202137 5.470921 6.035881 30 H 2.857415 2.659867 3.482328 4.468986 4.776578 11 12 13 14 15 11 C 0.000000 12 C 1.390190 0.000000 13 H 2.144796 1.083966 0.000000 14 H 1.083613 2.144081 2.462984 0.000000 15 H 2.151259 3.395030 4.286004 2.479200 0.000000 16 H 3.388887 3.863341 4.947284 4.286965 2.480207 17 H 3.858444 3.387157 4.286653 4.942047 4.285145 18 C 4.911239 3.747994 3.538572 5.511113 6.600221 19 C 5.882369 4.767911 4.314289 6.296730 7.665404 20 C 6.733901 5.775175 5.411616 7.109444 8.336981 21 C 6.774051 5.962451 5.840964 7.241822 8.085055 22 C 5.959578 5.192518 5.301714 6.578381 7.093090 23 C 4.968941 4.033479 4.167993 5.683265 6.281865 24 H 4.560620 3.715799 4.115900 5.416100 5.644677 25 H 6.323900 5.721757 5.995157 6.986078 7.150179 26 H 7.649725 6.933747 6.831922 8.074072 8.832855 27 H 7.588215 6.647539 6.172644 7.863796 9.241910 28 H 6.197088 5.023962 4.367884 6.511970 8.136160 29 H 5.527838 4.279696 4.249113 6.303643 7.084185 30 H 4.212319 3.151283 3.203160 4.908582 5.754979 16 17 18 19 20 16 H 0.000000 17 H 2.465713 0.000000 18 C 6.215597 4.556944 0.000000 19 C 7.519311 5.957548 1.403682 0.000000 20 C 8.180716 6.758014 2.421287 1.385234 0.000000 21 C 7.727446 6.434594 2.803590 2.412396 1.394535 22 C 6.477143 5.176800 2.424331 2.781365 2.405340 23 C 5.608907 4.065474 1.398837 2.410102 2.777052 24 H 4.666820 3.062310 2.155639 3.396377 3.859064 25 H 6.354367 5.247570 3.401773 3.864823 3.390231 26 H 8.490434 7.321414 3.887040 3.393373 2.153697 27 H 9.216660 7.824196 3.400267 2.139236 1.083612 28 H 8.145170 6.557044 2.148438 1.081982 2.146877 29 H 6.212311 4.103795 4.210963 5.174543 6.442468 30 H 5.296041 3.760953 4.640048 5.678245 6.979179 21 22 23 24 25 21 C 0.000000 22 C 1.388923 0.000000 23 C 2.410016 1.391022 0.000000 24 H 3.384265 2.138847 1.082133 0.000000 25 H 2.148351 1.083471 2.144514 2.454577 0.000000 26 H 1.083451 2.149036 3.392880 4.278032 2.478896 27 H 2.151494 3.388199 3.860660 4.942674 4.287431 28 H 3.395226 3.863330 3.388359 4.289240 4.946779 29 H 6.894143 6.214209 4.879536 4.610099 6.882095 30 H 7.406272 6.655924 5.267322 4.887370 7.288199 26 27 28 29 30 26 H 0.000000 27 H 2.480849 0.000000 28 H 4.289934 2.469101 0.000000 29 H 7.953443 7.249891 5.126329 0.000000 30 H 8.482028 7.812878 5.627235 1.787829 0.000000 Stoichiometry C15H13NO Framework group C1[X(C15H13NO)] Deg. of freedom 84 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 1.147958 2.450243 -0.842297 2 8 0 0.418660 3.031702 0.264849 3 7 0 -0.714270 2.253357 0.499570 4 6 0 -0.640608 1.147121 -0.143704 5 6 0 0.666197 0.992846 -0.915986 6 1 0 0.472846 0.711108 -1.952327 7 6 0 1.623299 -0.017610 -0.304968 8 6 0 2.339240 -0.888735 -1.127236 9 6 0 3.252617 -1.789718 -0.588878 10 6 0 3.462147 -1.830483 0.785006 11 6 0 2.753320 -0.965969 1.613813 12 6 0 1.840211 -0.067370 1.074018 13 1 0 1.290068 0.597885 1.729580 14 1 0 2.908870 -0.993121 2.685860 15 1 0 4.170905 -2.532360 1.207874 16 1 0 3.798218 -2.459568 -1.243092 17 1 0 2.182118 -0.862406 -2.200711 18 6 0 -1.719814 0.152994 -0.077122 19 6 0 -2.885583 0.411303 0.660836 20 6 0 -3.905589 -0.524443 0.714140 21 6 0 -3.788636 -1.735890 0.033372 22 6 0 -2.639907 -2.001504 -0.700780 23 6 0 -1.612747 -1.065134 -0.756420 24 1 0 -0.719967 -1.293917 -1.323530 25 1 0 -2.537905 -2.940601 -1.231442 26 1 0 -4.588982 -2.464876 0.076876 27 1 0 -4.799456 -0.309948 1.287907 28 1 0 -2.977435 1.353231 1.185259 29 1 0 0.888137 3.005682 -1.748340 30 1 0 2.210564 2.555862 -0.632463 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6996467 0.3591453 0.2770037 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 571 symmetry adapted cartesian basis functions of A symmetry. There are 537 symmetry adapted basis functions of A symmetry. 537 basis functions, 818 primitive gaussians, 571 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1109.8444503395 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. NBasis= 537 RedAO= T EigKep= 1.01D-06 NBF= 537 NBsUse= 536 1.00D-06 EigRej= 5.78D-07 NBFU= 536 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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. SCF Done: E(RB3LYP) = -709.546449629 A.U. after 15 cycles NFock= 15 Conv=0.78D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 536 NBasis= 537 NAE= 59 NBE= 59 NFC= 0 NFV= 0 NROrb= 536 NOA= 59 NOB= 59 NVA= 477 NVB= 477 **** Warning!!: The largest alpha MO coefficient is 0.21299335D+03 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. 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= 30 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 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 9.38D-13 3.33D-08 XBig12= 3.17D+02 2.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 9.38D-13 3.33D-08 XBig12= 6.72D-01 2.41D-01. 3 vectors produced by pass 2 Test12= 9.38D-13 3.33D-08 XBig12= 2.85D-03 1.91D-02. 3 vectors produced by pass 3 Test12= 9.38D-13 3.33D-08 XBig12= 9.56D-06 1.34D-03. 3 vectors produced by pass 4 Test12= 9.38D-13 3.33D-08 XBig12= 4.45D-08 6.37D-05. 3 vectors produced by pass 5 Test12= 9.38D-13 3.33D-08 XBig12= 1.28D-10 3.26D-06. 3 vectors produced by pass 6 Test12= 9.38D-13 3.33D-08 XBig12= 5.24D-13 1.49D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 100.9628 Anisotropy = 68.9745 XX= 90.7255 YX= -13.5480 ZX= -23.8637 XY= -5.8808 YY= 107.7274 ZY= 27.1870 XZ= -40.0546 YZ= 22.2275 ZZ= 104.4354 Eigenvalues: 63.0821 92.8605 146.9458 2 O Isotropic = 71.4205 Anisotropy = 278.4859 XX= 163.2712 YX= 153.8110 ZX= 0.5398 XY= 106.2378 YY= 71.1702 ZY= -65.7279 XZ= -4.4475 YZ= -8.2314 ZZ= -20.1799 Eigenvalues: -50.3878 7.5715 257.0777 3 N Isotropic = -157.1348 Anisotropy = 286.9169 XX= -226.9440 YX= -144.5170 ZX= 84.0340 XY= -204.6876 YY= -230.0574 ZY= -18.7440 XZ= 53.7716 YZ= -22.9109 ZZ= -14.4031 Eigenvalues: -406.0990 -99.4486 34.1431 4 C Isotropic = 18.1524 Anisotropy = 110.8707 XX= -47.8262 YX= -40.1199 ZX= 53.0252 XY= -63.2815 YY= 42.3756 ZY= 2.9796 XZ= 54.4693 YZ= -0.7738 ZZ= 59.9078 Eigenvalues: -88.1387 50.5297 92.0662 5 C Isotropic = 122.5134 Anisotropy = 28.2183 XX= 125.0647 YX= -12.1998 ZX= -21.1946 XY= -3.1235 YY= 130.9788 ZY= 8.7179 XZ= -10.8688 YZ= -4.3859 ZZ= 111.4966 Eigenvalues: 100.6672 125.5473 141.3255 6 H Isotropic = 27.4360 Anisotropy = 5.3322 XX= 25.1503 YX= -1.7657 ZX= 0.5596 XY= 0.3993 YY= 27.5490 ZY= 1.6103 XZ= -1.0837 YZ= 2.6209 ZZ= 29.6088 Eigenvalues: 24.9422 26.3751 30.9908 7 C Isotropic = 34.7843 Anisotropy = 200.3297 XX= 59.4936 YX= 110.3747 ZX= -26.7258 XY= 111.8476 YY= 52.0699 ZY= 2.9918 XZ= -26.2394 YZ= 7.2325 ZZ= -7.2106 Eigenvalues: -64.1212 0.1367 168.3374 8 C Isotropic = 50.9718 Anisotropy = 159.9363 XX= 108.9496 YX= 50.0673 ZX= -18.5962 XY= 56.5171 YY= 95.7102 ZY= -5.5561 XZ= -20.8420 YZ= -4.3636 ZZ= -51.7444 Eigenvalues: -54.1452 49.4646 157.5960 9 C Isotropic = 50.0220 Anisotropy = 183.1317 XX= 83.6145 YX= 97.7444 ZX= 22.1787 XY= 97.3943 YY= 61.8793 ZY= -44.9024 XZ= 22.4880 YZ= -45.8220 ZZ= 4.5721 Eigenvalues: -61.6637 39.6198 172.1097 10 C Isotropic = 50.9606 Anisotropy = 184.8908 XX= 66.7505 YX= 110.7238 ZX= -34.8509 XY= 107.5171 YY= 60.8925 ZY= 15.2560 XZ= -33.1092 YZ= 16.3214 ZZ= 25.2390 Eigenvalues: -59.8745 38.5353 174.2212 11 C Isotropic = 48.3898 Anisotropy = 187.7362 XX= 107.8529 YX= 67.4809 ZX= -23.5347 XY= 67.9461 YY= 99.7885 ZY= -6.9280 XZ= -21.9723 YZ= -6.3114 ZZ= -62.4719 Eigenvalues: -65.4955 37.1178 173.5473 12 C Isotropic = 50.8101 Anisotropy = 185.3985 XX= 89.1725 YX= 94.0089 ZX= 23.3927 XY= 101.1122 YY= 61.6498 ZY= -36.8445 XZ= 21.9548 YZ= -42.0615 ZZ= 1.6081 Eigenvalues: -57.2081 35.2293 174.4091 13 H Isotropic = 24.4458 Anisotropy = 9.8182 XX= 24.0081 YX= -1.9082 ZX= 3.0284 XY= -3.1834 YY= 22.5125 ZY= -3.4041 XZ= 4.4628 YZ= -1.9520 ZZ= 26.8167 Eigenvalues: 20.6024 21.7437 30.9912 14 H Isotropic = 24.3927 Anisotropy = 5.9749 XX= 24.8194 YX= -3.4486 ZX= 0.3550 XY= -3.8214 YY= 24.6092 ZY= 0.0588 XZ= 0.8880 YZ= 0.2457 ZZ= 23.7496 Eigenvalues: 20.9713 23.8309 28.3760 15 H Isotropic = 24.4275 Anisotropy = 4.4713 XX= 23.1238 YX= -1.6204 ZX= -0.4966 XY= -1.9475 YY= 23.2941 ZY= 1.2507 XZ= -0.0419 YZ= 1.1906 ZZ= 26.8646 Eigenvalues: 21.3425 24.5317 27.4083 16 H Isotropic = 24.3176 Anisotropy = 5.0879 XX= 23.9123 YX= -2.3249 ZX= 1.4854 XY= -2.4385 YY= 23.4170 ZY= -0.8708 XZ= 1.7512 YZ= -1.0529 ZZ= 25.6234 Eigenvalues: 21.2332 24.0101 27.7095 17 H Isotropic = 24.3673 Anisotropy = 7.7290 XX= 25.3234 YX= -3.7112 ZX= -1.1574 XY= -3.7543 YY= 25.5687 ZY= 1.6487 XZ= -0.6637 YZ= 0.9686 ZZ= 22.2098 Eigenvalues: 21.5285 22.0534 29.5199 18 C Isotropic = 46.7225 Anisotropy = 182.2599 XX= 9.2381 YX= -62.2295 ZX= 53.4731 XY= -61.4896 YY= 10.8149 ZY= -46.7848 XZ= 48.8181 YZ= -43.3692 ZZ= 120.1145 Eigenvalues: -52.0037 23.9421 168.2291 19 C Isotropic = 50.8340 Anisotropy = 184.9152 XX= 55.6662 YX= -15.1021 ZX= 54.3092 XY= -9.9045 YY= -7.5784 ZY= -86.0960 XZ= 50.2151 YZ= -86.3020 ZZ= 104.4141 Eigenvalues: -56.3364 34.7275 174.1108 20 C Isotropic = 50.0178 Anisotropy = 184.5153 XX= -4.5908 YX= -6.0669 ZX= 89.6616 XY= -5.7442 YY= 57.1303 ZY= -55.8474 XZ= 89.3409 YZ= -56.8440 ZZ= 97.5138 Eigenvalues: -61.6455 38.6709 173.0280 21 C Isotropic = 49.5151 Anisotropy = 185.1541 XX= 9.2800 YX= -72.5866 ZX= 48.6603 XY= -73.8501 YY= 14.2088 ZY= -42.4954 XZ= 49.5944 YZ= -42.7994 ZZ= 125.0564 Eigenvalues: -61.7189 37.3130 172.9511 22 C Isotropic = 50.7493 Anisotropy = 182.8323 XX= 64.6979 YX= -15.4508 ZX= 49.0769 XY= -14.8911 YY= -15.3393 ZY= -87.3980 XZ= 49.4145 YZ= -86.2354 ZZ= 102.8893 Eigenvalues: -62.0629 41.6734 172.6375 23 C Isotropic = 50.7008 Anisotropy = 176.8046 XX= 3.6508 YX= -5.1405 ZX= 84.3738 XY= -6.3430 YY= 50.1561 ZY= -54.2960 XZ= 83.4810 YZ= -54.0272 ZZ= 98.2954 Eigenvalues: -51.0117 34.5435 168.5705 24 H Isotropic = 24.6309 Anisotropy = 10.3415 XX= 26.8606 YX= 3.0530 ZX= 1.9313 XY= 5.4419 YY= 26.3966 ZY= 3.7975 XZ= -0.0926 YZ= 1.8774 ZZ= 20.6354 Eigenvalues: 19.3629 23.0045 31.5252 25 H Isotropic = 24.6213 Anisotropy = 6.5781 XX= 27.6619 YX= 2.0027 ZX= -1.5698 XY= 2.5580 YY= 23.8252 ZY= 0.7768 XZ= -1.9718 YZ= 0.4737 ZZ= 22.3770 Eigenvalues: 21.1017 23.7556 29.0067 26 H Isotropic = 24.4879 Anisotropy = 4.8120 XX= 25.1961 YX= -0.7259 ZX= -2.0184 XY= -0.4705 YY= 24.7286 ZY= 2.1927 XZ= -1.9929 YZ= 2.2122 ZZ= 23.5390 Eigenvalues: 21.3863 24.3815 27.6959 27 H Isotropic = 24.3433 Anisotropy = 5.1270 XX= 24.5842 YX= 1.7447 ZX= -0.6194 XY= 2.1740 YY= 26.2488 ZY= 1.6829 XZ= -0.5853 YZ= 1.6351 ZZ= 22.1970 Eigenvalues: 21.1047 24.1640 27.7613 28 H Isotropic = 23.2250 Anisotropy = 8.2850 XX= 27.3309 YX= 2.0077 ZX= -2.8848 XY= 2.3454 YY= 22.0038 ZY= 0.5367 XZ= -2.3297 YZ= 0.4598 ZZ= 20.3401 Eigenvalues: 18.9669 21.9597 28.7483 29 H Isotropic = 27.2955 Anisotropy = 7.4189 XX= 22.3122 YX= -1.1122 ZX= -1.3757 XY= -0.1249 YY= 29.5200 ZY= -1.7561 XZ= -2.1808 YZ= -2.9435 ZZ= 30.0543 Eigenvalues: 21.7539 27.8911 32.2414 30 H Isotropic = 27.6699 Anisotropy = 3.6661 XX= 28.2804 YX= 2.5121 ZX= -1.9817 XY= -0.6880 YY= 28.9458 ZY= -0.0128 XZ= -2.4860 YZ= 0.0907 ZZ= 25.7835 Eigenvalues: 24.4174 28.4784 30.1140 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16985 -14.36567 -10.23167 -10.22178 -10.20822 Alpha occ. eigenvalues -- -10.19753 -10.19556 -10.18481 -10.18446 -10.18402 Alpha occ. eigenvalues -- -10.18285 -10.18224 -10.18195 -10.18164 -10.18092 Alpha occ. eigenvalues -- -10.18065 -10.17966 -1.10343 -0.89138 -0.87353 Alpha occ. eigenvalues -- -0.85572 -0.81343 -0.76381 -0.75937 -0.75746 Alpha occ. eigenvalues -- -0.74251 -0.65606 -0.63761 -0.62112 -0.61558 Alpha occ. eigenvalues -- -0.59501 -0.56970 -0.53752 -0.53390 -0.49969 Alpha occ. eigenvalues -- -0.49156 -0.48343 -0.46372 -0.46272 -0.45726 Alpha occ. eigenvalues -- -0.43649 -0.43267 -0.43115 -0.41839 -0.40943 Alpha occ. eigenvalues -- -0.39682 -0.38328 -0.37317 -0.36565 -0.36097 Alpha occ. eigenvalues -- -0.35760 -0.35500 -0.34848 -0.30550 -0.28921 Alpha occ. eigenvalues -- -0.26715 -0.26686 -0.25926 -0.23247 Alpha virt. eigenvalues -- -0.05735 -0.02745 -0.02614 -0.01867 -0.00647 Alpha virt. eigenvalues -- 0.00721 0.00900 0.01731 0.02588 0.02847 Alpha virt. eigenvalues -- 0.03102 0.03450 0.04040 0.04433 0.05037 Alpha virt. eigenvalues -- 0.05312 0.05599 0.06337 0.06926 0.07197 Alpha virt. eigenvalues -- 0.07477 0.08570 0.08714 0.09415 0.09687 Alpha virt. eigenvalues -- 0.09983 0.10609 0.11212 0.11913 0.12051 Alpha virt. eigenvalues -- 0.12678 0.12820 0.12962 0.13171 0.13579 Alpha virt. eigenvalues -- 0.14283 0.14428 0.14727 0.15404 0.15582 Alpha virt. eigenvalues -- 0.15894 0.16278 0.16618 0.17045 0.17532 Alpha virt. eigenvalues -- 0.17756 0.17923 0.18040 0.19005 0.19076 Alpha virt. eigenvalues -- 0.19497 0.19737 0.19896 0.20160 0.20493 Alpha virt. eigenvalues -- 0.20792 0.21170 0.21647 0.21855 0.22193 Alpha virt. eigenvalues -- 0.22397 0.22734 0.23004 0.23363 0.23545 Alpha virt. eigenvalues -- 0.24001 0.24215 0.24494 0.24697 0.25232 Alpha virt. eigenvalues -- 0.25770 0.25988 0.26685 0.26840 0.27333 Alpha virt. eigenvalues -- 0.27754 0.28392 0.28576 0.29219 0.29842 Alpha virt. eigenvalues -- 0.30023 0.30517 0.30929 0.31427 0.31670 Alpha virt. eigenvalues -- 0.32296 0.32472 0.32925 0.33382 0.34400 Alpha virt. eigenvalues -- 0.34932 0.35035 0.35519 0.36143 0.36947 Alpha virt. eigenvalues -- 0.38466 0.39929 0.40380 0.42445 0.43104 Alpha virt. eigenvalues -- 0.43683 0.46909 0.47097 0.48013 0.48968 Alpha virt. eigenvalues -- 0.49309 0.49876 0.50094 0.50890 0.51082 Alpha virt. eigenvalues -- 0.51473 0.51855 0.52014 0.52170 0.53364 Alpha virt. eigenvalues -- 0.53773 0.54470 0.54864 0.55101 0.56077 Alpha virt. eigenvalues -- 0.56521 0.57123 0.58096 0.58774 0.58960 Alpha virt. eigenvalues -- 0.59803 0.60992 0.61269 0.62166 0.62607 Alpha virt. eigenvalues -- 0.62832 0.63303 0.63656 0.63857 0.64289 Alpha virt. eigenvalues -- 0.64465 0.64984 0.65736 0.65982 0.66363 Alpha virt. eigenvalues -- 0.67154 0.67798 0.68349 0.68866 0.69510 Alpha virt. eigenvalues -- 0.70249 0.70327 0.71076 0.71354 0.72253 Alpha virt. eigenvalues -- 0.73389 0.73583 0.74183 0.74402 0.75915 Alpha virt. eigenvalues -- 0.76036 0.76525 0.77022 0.77543 0.78498 Alpha virt. eigenvalues -- 0.79096 0.79827 0.80060 0.80556 0.81083 Alpha virt. eigenvalues -- 0.81338 0.81527 0.82011 0.82784 0.83334 Alpha virt. eigenvalues -- 0.83450 0.83611 0.84408 0.84987 0.86642 Alpha virt. eigenvalues -- 0.86908 0.88193 0.88408 0.90315 0.91056 Alpha virt. eigenvalues -- 0.91825 0.92259 0.94215 0.95354 0.96277 Alpha virt. eigenvalues -- 0.97672 0.98196 0.98832 0.99834 1.02326 Alpha virt. eigenvalues -- 1.03015 1.05373 1.06057 1.06518 1.06699 Alpha virt. eigenvalues -- 1.09848 1.11436 1.11924 1.12949 1.13315 Alpha virt. eigenvalues -- 1.15008 1.15454 1.16704 1.18048 1.18691 Alpha virt. eigenvalues -- 1.19553 1.20618 1.21251 1.22199 1.23175 Alpha virt. eigenvalues -- 1.23372 1.24093 1.24827 1.25649 1.26534 Alpha virt. eigenvalues -- 1.27319 1.27369 1.29171 1.30963 1.32148 Alpha virt. eigenvalues -- 1.32856 1.33717 1.33991 1.34318 1.34791 Alpha virt. eigenvalues -- 1.35295 1.36073 1.37123 1.37335 1.37717 Alpha virt. eigenvalues -- 1.39807 1.40955 1.41639 1.43161 1.44547 Alpha virt. eigenvalues -- 1.46199 1.48548 1.48565 1.49409 1.50717 Alpha virt. eigenvalues -- 1.51993 1.53035 1.53706 1.54048 1.56004 Alpha virt. eigenvalues -- 1.56877 1.58345 1.59040 1.59334 1.60644 Alpha virt. eigenvalues -- 1.62061 1.63368 1.64510 1.66056 1.67328 Alpha virt. eigenvalues -- 1.68892 1.69937 1.71427 1.72633 1.74014 Alpha virt. eigenvalues -- 1.76056 1.77385 1.78695 1.79310 1.80210 Alpha virt. eigenvalues -- 1.83068 1.85536 1.89017 1.90252 1.92006 Alpha virt. eigenvalues -- 1.93657 1.93730 1.95639 1.98751 1.98960 Alpha virt. eigenvalues -- 2.00681 2.01279 2.02913 2.08108 2.10225 Alpha virt. eigenvalues -- 2.12975 2.18361 2.19533 2.22346 2.22755 Alpha virt. eigenvalues -- 2.23665 2.25207 2.27105 2.29967 2.33195 Alpha virt. eigenvalues -- 2.34353 2.34597 2.34940 2.36493 2.38279 Alpha virt. eigenvalues -- 2.40274 2.48123 2.50349 2.52085 2.56078 Alpha virt. eigenvalues -- 2.58803 2.61763 2.64540 2.65182 2.66213 Alpha virt. eigenvalues -- 2.66522 2.66776 2.67321 2.68826 2.72696 Alpha virt. eigenvalues -- 2.74739 2.75118 2.75438 2.76834 2.77387 Alpha virt. eigenvalues -- 2.78651 2.79189 2.82020 2.83803 2.84063 Alpha virt. eigenvalues -- 2.84326 2.84359 2.86714 2.87710 2.88562 Alpha virt. eigenvalues -- 2.90405 2.91622 2.92402 2.94030 2.97580 Alpha virt. eigenvalues -- 2.98424 2.99105 3.02897 3.05141 3.06503 Alpha virt. eigenvalues -- 3.08848 3.09818 3.10444 3.11604 3.12779 Alpha virt. eigenvalues -- 3.13537 3.14970 3.16024 3.17412 3.17872 Alpha virt. eigenvalues -- 3.19654 3.20108 3.21649 3.25586 3.26042 Alpha virt. eigenvalues -- 3.26765 3.28251 3.28917 3.29416 3.30106 Alpha virt. eigenvalues -- 3.30782 3.32185 3.32692 3.33888 3.35314 Alpha virt. eigenvalues -- 3.35950 3.37050 3.38565 3.39761 3.40877 Alpha virt. eigenvalues -- 3.42201 3.42809 3.43322 3.44340 3.46126 Alpha virt. eigenvalues -- 3.47986 3.48610 3.50012 3.50885 3.52624 Alpha virt. eigenvalues -- 3.53590 3.54637 3.55723 3.57117 3.57947 Alpha virt. eigenvalues -- 3.58114 3.58651 3.59223 3.59744 3.60810 Alpha virt. eigenvalues -- 3.61345 3.62086 3.63615 3.63828 3.64998 Alpha virt. eigenvalues -- 3.65993 3.66497 3.68754 3.68839 3.71286 Alpha virt. eigenvalues -- 3.73145 3.74929 3.75167 3.76057 3.76663 Alpha virt. eigenvalues -- 3.77279 3.77620 3.78845 3.79673 3.80937 Alpha virt. eigenvalues -- 3.83324 3.84157 3.85721 3.87724 3.89763 Alpha virt. eigenvalues -- 3.90711 3.91621 3.91854 3.93818 3.94558 Alpha virt. eigenvalues -- 3.95159 3.95765 3.96439 3.97079 3.99062 Alpha virt. eigenvalues -- 4.00266 4.02238 4.05654 4.07700 4.12231 Alpha virt. eigenvalues -- 4.13155 4.14498 4.15344 4.17765 4.26200 Alpha virt. eigenvalues -- 4.31312 4.36843 4.42920 4.52298 4.54566 Alpha virt. eigenvalues -- 4.56036 4.58764 4.60165 4.65763 4.69006 Alpha virt. eigenvalues -- 4.76883 4.82749 4.83354 4.90799 4.95464 Alpha virt. eigenvalues -- 5.00334 5.04047 5.09980 5.19684 5.26188 Alpha virt. eigenvalues -- 5.29476 5.30410 5.44674 5.57487 5.86958 Alpha virt. eigenvalues -- 6.94821 7.04079 7.12903 7.21233 7.49191 Alpha virt. eigenvalues -- 23.68348 23.71304 23.89542 23.95791 24.00158 Alpha virt. eigenvalues -- 24.00868 24.04254 24.05889 24.09654 24.11132 Alpha virt. eigenvalues -- 24.12279 24.15228 24.15892 24.20836 24.24703 Alpha virt. eigenvalues -- 35.66976 50.00704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.288022 0.193590 -0.075693 -0.357553 0.534357 -0.043712 2 O 0.193590 7.743660 0.112573 0.046223 -0.027279 0.009126 3 N -0.075693 0.112573 7.367825 -0.064587 0.033523 -0.009697 4 C -0.357553 0.046223 -0.064587 9.745288 -1.970774 0.021751 5 C 0.534357 -0.027279 0.033523 -1.970774 15.355219 0.339294 6 H -0.043712 0.009126 -0.009697 0.021751 0.339294 0.619856 7 C -0.292460 -0.119691 0.051321 0.337629 -5.371456 -0.102610 8 C 0.425662 -0.050361 0.079518 -0.392844 0.794737 0.058371 9 C -0.050990 0.006708 0.003873 -0.257941 0.359633 0.012725 10 C 0.023974 -0.002879 -0.002656 0.105906 -0.196408 -0.000094 11 C -0.170000 0.094069 0.072036 -0.691777 1.967361 0.001558 12 C -0.351497 0.093528 -0.187193 1.270019 -1.021781 -0.026921 13 H 0.002804 -0.002153 -0.006439 0.031034 0.001191 -0.000161 14 H 0.000252 -0.000030 0.000011 0.000078 0.002195 0.000029 15 H -0.000004 0.000001 -0.000005 -0.000066 0.003135 -0.000006 16 H 0.000374 -0.000002 -0.000013 0.001469 0.004951 -0.000087 17 H 0.004588 -0.000047 0.000090 0.002754 -0.017582 0.007940 18 C -0.388880 -0.030246 0.011295 -1.182812 -3.835786 0.028340 19 C 0.224884 0.055417 -0.023751 2.122222 -0.946052 0.021806 20 C 0.041545 -0.061222 0.176111 -1.020251 0.001341 -0.004605 21 C 0.001325 0.000261 -0.008220 -0.145840 -0.135841 0.000616 22 C -0.130899 -0.000650 0.008629 -0.360150 0.336172 -0.007210 23 C -0.359531 -0.039782 0.022343 -1.781727 -0.010571 -0.009522 24 H 0.009115 -0.000210 -0.000261 -0.005566 0.053848 -0.001795 25 H 0.000009 -0.000000 -0.000018 0.003714 -0.000170 0.000039 26 H -0.000020 0.000000 0.000023 -0.000495 -0.000061 -0.000000 27 H 0.000098 0.000002 -0.000067 0.007728 0.001216 0.000000 28 H 0.001264 -0.001961 0.006911 0.005179 0.004066 -0.000011 29 H 0.333430 -0.048800 -0.006434 -0.064175 0.200115 -0.014411 30 H 0.462483 -0.038670 -0.007420 0.142522 -0.305825 0.005419 7 8 9 10 11 12 1 C -0.292460 0.425662 -0.050990 0.023974 -0.170000 -0.351497 2 O -0.119691 -0.050361 0.006708 -0.002879 0.094069 0.093528 3 N 0.051321 0.079518 0.003873 -0.002656 0.072036 -0.187193 4 C 0.337629 -0.392844 -0.257941 0.105906 -0.691777 1.270019 5 C -5.371456 0.794737 0.359633 -0.196408 1.967361 -1.021781 6 H -0.102610 0.058371 0.012725 -0.000094 0.001558 -0.026921 7 C 13.295429 -2.276168 0.361130 -0.984860 -0.918316 -1.191499 8 C -2.276168 12.120873 -1.107508 0.806748 -2.601136 -2.112894 9 C 0.361130 -1.107508 6.553389 -0.169444 1.747940 -1.386298 10 C -0.984860 0.806748 -0.169444 5.599305 -0.497758 1.020571 11 C -0.918316 -2.601136 1.747940 -0.497758 11.835701 -4.060085 12 C -1.191499 -2.112894 -1.386298 1.020571 -4.060085 14.243953 13 H -0.039182 0.035313 -0.017056 0.023873 -0.134383 0.453392 14 H 0.043054 -0.000036 0.023534 -0.084345 0.424272 -0.072524 15 H -0.006254 0.029313 -0.074898 0.433911 -0.071243 0.023553 16 H 0.009734 -0.024149 0.399474 -0.064529 0.019223 -0.009952 17 H -0.070650 0.430455 -0.060734 0.022644 0.000383 0.022446 18 C 1.787081 -0.247395 -0.116672 0.043298 -0.547597 0.034712 19 C 0.023158 0.085165 -0.000674 0.021603 -0.131961 -0.023122 20 C 0.092051 0.094697 -0.002792 -0.000621 -0.021068 -0.160549 21 C 0.021471 0.007369 -0.006450 0.002665 -0.021692 0.014524 22 C -0.054008 -0.129052 0.069140 -0.046106 0.165246 -0.011892 23 C -0.021982 0.220781 -0.069582 0.031957 -0.089447 0.249218 24 H -0.061766 0.034240 0.002227 -0.001060 0.002953 -0.021917 25 H 0.000198 0.001439 0.000192 -0.000016 -0.000195 -0.001750 26 H 0.000013 0.000079 -0.000007 0.000003 -0.000026 -0.000134 27 H 0.000004 0.000029 0.000007 -0.000005 -0.000008 -0.000159 28 H 0.005812 0.001244 0.000016 -0.000048 -0.000538 -0.005810 29 H -0.077012 0.046504 0.004794 -0.001059 0.007234 -0.025926 30 H 0.091628 -0.058528 -0.008404 0.003547 -0.028036 0.059687 13 14 15 16 17 18 1 C 0.002804 0.000252 -0.000004 0.000374 0.004588 -0.388880 2 O -0.002153 -0.000030 0.000001 -0.000002 -0.000047 -0.030246 3 N -0.006439 0.000011 -0.000005 -0.000013 0.000090 0.011295 4 C 0.031034 0.000078 -0.000066 0.001469 0.002754 -1.182812 5 C 0.001191 0.002195 0.003135 0.004951 -0.017582 -3.835786 6 H -0.000161 0.000029 -0.000006 -0.000087 0.007940 0.028340 7 C -0.039182 0.043054 -0.006254 0.009734 -0.070650 1.787081 8 C 0.035313 -0.000036 0.029313 -0.024149 0.430455 -0.247395 9 C -0.017056 0.023534 -0.074898 0.399474 -0.060734 -0.116672 10 C 0.023873 -0.084345 0.433911 -0.064529 0.022644 0.043298 11 C -0.134383 0.424272 -0.071243 0.019223 0.000383 -0.547597 12 C 0.453392 -0.072524 0.023553 -0.009952 0.022446 0.034712 13 H 0.543266 -0.005286 -0.000402 0.000098 -0.000419 -0.001421 14 H -0.005286 0.585776 -0.005545 -0.000429 0.000105 0.000375 15 H -0.000402 -0.005545 0.589352 -0.005560 -0.000452 -0.000415 16 H 0.000098 -0.000429 -0.005560 0.589927 -0.006178 0.000300 17 H -0.000419 0.000105 -0.000452 -0.006178 0.584257 -0.000773 18 C -0.001421 0.000375 -0.000415 0.000300 -0.000773 11.047397 19 C -0.000942 -0.000101 -0.000046 0.000028 -0.000505 -2.467924 20 C -0.001916 0.000030 -0.000003 -0.000001 0.000066 0.632422 21 C 0.000030 0.000008 0.000003 0.000003 -0.000007 -0.702451 22 C -0.001024 -0.000222 -0.000002 -0.000240 -0.002431 0.497581 23 C -0.001803 0.000138 0.000041 -0.000131 -0.001299 0.667331 24 H -0.000058 0.000001 0.000001 0.000006 -0.000099 -0.110136 25 H 0.000000 -0.000000 -0.000000 -0.000000 0.000001 0.035821 26 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.004442 27 H 0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.014003 28 H 0.000015 -0.000000 0.000000 -0.000000 0.000000 -0.106767 29 H -0.000322 -0.000001 0.000000 -0.000003 -0.000149 -0.038142 30 H 0.000660 0.000017 -0.000002 0.000005 0.000402 0.034569 19 20 21 22 23 24 1 C 0.224884 0.041545 0.001325 -0.130899 -0.359531 0.009115 2 O 0.055417 -0.061222 0.000261 -0.000650 -0.039782 -0.000210 3 N -0.023751 0.176111 -0.008220 0.008629 0.022343 -0.000261 4 C 2.122222 -1.020251 -0.145840 -0.360150 -1.781727 -0.005566 5 C -0.946052 0.001341 -0.135841 0.336172 -0.010571 0.053848 6 H 0.021806 -0.004605 0.000616 -0.007210 -0.009522 -0.001795 7 C 0.023158 0.092051 0.021471 -0.054008 -0.021982 -0.061766 8 C 0.085165 0.094697 0.007369 -0.129052 0.220781 0.034240 9 C -0.000674 -0.002792 -0.006450 0.069140 -0.069582 0.002227 10 C 0.021603 -0.000621 0.002665 -0.046106 0.031957 -0.001060 11 C -0.131961 -0.021068 -0.021692 0.165246 -0.089447 0.002953 12 C -0.023122 -0.160549 0.014524 -0.011892 0.249218 -0.021917 13 H -0.000942 -0.001916 0.000030 -0.001024 -0.001803 -0.000058 14 H -0.000101 0.000030 0.000008 -0.000222 0.000138 0.000001 15 H -0.000046 -0.000003 0.000003 -0.000002 0.000041 0.000001 16 H 0.000028 -0.000001 0.000003 -0.000240 -0.000131 0.000006 17 H -0.000505 0.000066 -0.000007 -0.002431 -0.001299 -0.000099 18 C -2.467924 0.632422 -0.702451 0.497581 0.667331 -0.110136 19 C 13.793419 -3.421349 0.505555 -1.776923 -2.443763 0.018814 20 C -3.421349 8.540871 0.244187 0.746572 0.209184 -0.008453 21 C 0.505555 0.244187 5.530323 -0.169345 0.560533 0.030882 22 C -1.776923 0.746572 -0.169345 9.360377 -2.276916 -0.088375 23 C -2.443763 0.209184 0.560533 -2.276916 11.166662 0.474221 24 H 0.018814 -0.008453 0.030882 -0.088375 0.474221 0.577316 25 H -0.005598 0.019321 -0.079029 0.414198 -0.051480 -0.005639 26 H 0.014367 -0.061304 0.423015 -0.056839 0.013868 -0.000447 27 H -0.048617 0.422232 -0.072594 0.018902 -0.006218 0.000110 28 H 0.480500 -0.081188 0.034088 -0.017057 0.019297 -0.000424 29 H -0.013328 -0.001345 0.000014 0.003340 0.019811 0.000033 30 H 0.003768 -0.000416 0.000139 -0.000784 -0.003446 -0.000052 25 26 27 28 29 30 1 C 0.000009 -0.000020 0.000098 0.001264 0.333430 0.462483 2 O -0.000000 0.000000 0.000002 -0.001961 -0.048800 -0.038670 3 N -0.000018 0.000023 -0.000067 0.006911 -0.006434 -0.007420 4 C 0.003714 -0.000495 0.007728 0.005179 -0.064175 0.142522 5 C -0.000170 -0.000061 0.001216 0.004066 0.200115 -0.305825 6 H 0.000039 -0.000000 0.000000 -0.000011 -0.014411 0.005419 7 C 0.000198 0.000013 0.000004 0.005812 -0.077012 0.091628 8 C 0.001439 0.000079 0.000029 0.001244 0.046504 -0.058528 9 C 0.000192 -0.000007 0.000007 0.000016 0.004794 -0.008404 10 C -0.000016 0.000003 -0.000005 -0.000048 -0.001059 0.003547 11 C -0.000195 -0.000026 -0.000008 -0.000538 0.007234 -0.028036 12 C -0.001750 -0.000134 -0.000159 -0.005810 -0.025926 0.059687 13 H 0.000000 -0.000000 0.000001 0.000015 -0.000322 0.000660 14 H -0.000000 0.000000 -0.000000 -0.000000 -0.000001 0.000017 15 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000002 16 H -0.000000 0.000000 0.000000 -0.000000 -0.000003 0.000005 17 H 0.000001 0.000000 -0.000000 0.000000 -0.000149 0.000402 18 C 0.035821 0.004442 0.014003 -0.106767 -0.038142 0.034569 19 C -0.005598 0.014367 -0.048617 0.480500 -0.013328 0.003768 20 C 0.019321 -0.061304 0.422232 -0.081188 -0.001345 -0.000416 21 C -0.079029 0.423015 -0.072594 0.034088 0.000014 0.000139 22 C 0.414198 -0.056839 0.018902 -0.017057 0.003340 -0.000784 23 C -0.051480 0.013868 -0.006218 0.019297 0.019811 -0.003446 24 H -0.005639 -0.000447 0.000110 -0.000424 0.000033 -0.000052 25 H 0.589637 -0.005733 -0.000424 0.000094 -0.000000 -0.000000 26 H -0.005733 0.588634 -0.005584 -0.000375 -0.000000 -0.000000 27 H -0.000424 -0.005584 0.587326 -0.005651 0.000000 0.000000 28 H 0.000094 -0.000375 -0.005651 0.537975 0.000001 -0.000011 29 H -0.000000 -0.000000 0.000000 0.000001 0.603324 -0.048855 30 H -0.000000 -0.000000 0.000000 -0.000011 -0.048855 0.562762 Mulliken charges: 1 1 C -0.326540 2 O 0.068825 3 N -0.553627 4 C 0.453044 5 C -0.152768 6 H 0.093972 7 C 1.468202 8 C -0.272463 9 C -0.215333 10 C -0.088116 11 C -0.352707 12 C -0.813699 13 H 0.121289 14 H 0.088645 15 H 0.085594 16 H 0.085681 17 H 0.085198 18 C 0.938448 19 C -0.066050 20 C -0.373547 21 C -0.035544 22 C -0.490032 23 C -0.488184 24 H 0.102488 25 H 0.085390 26 H 0.086578 27 H 0.087671 28 H 0.123380 29 H 0.121361 30 H 0.132843 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.072335 2 O 0.068825 3 N -0.553627 4 C 0.453044 5 C -0.058796 7 C 1.468202 8 C -0.187265 9 C -0.129653 10 C -0.002522 11 C -0.264063 12 C -0.692410 18 C 0.938448 19 C 0.057330 20 C -0.285876 21 C 0.051035 22 C -0.404641 23 C -0.385696 Electronic spatial extent (au): = 4089.4351 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9586 Y= -2.5747 Z= -1.8457 Tot= 3.3098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.3455 YY= -104.5615 ZZ= -94.9003 XY= 1.4707 XZ= -2.3879 YZ= -2.8238 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9236 YY= -7.2924 ZZ= 2.3688 XY= 1.4707 XZ= -2.3879 YZ= -2.8238 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.9559 YYY= -21.7650 ZZZ= 0.9568 XYY= 8.5988 XXY= -21.4433 XXZ= 18.1924 XZZ= 15.4971 YZZ= 4.3219 YYZ= -20.8851 XYZ= -6.9453 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3438.4610 YYYY= -1671.1931 ZZZZ= -535.1213 XXXY= -7.6349 XXXZ= -69.3495 YYYX= 32.4197 YYYZ= -22.4964 ZZZX= 6.4587 ZZZY= -2.2251 XXYY= -765.1605 XXZZ= -670.5688 YYZZ= -347.8123 XXYZ= -0.6032 YYXZ= 3.0727 ZZXY= -19.5854 N-N= 1.109844450339D+03 E-N=-3.869516106831D+03 KE= 7.065856218962D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-311+G(2d,p)\C15H13N1O1\BESSELMAN\06-A pr-2024\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C15H13ON 3,3- diphenyl-isoxazoline\\0,1\C\O,1,1.44766792\N,2,1.394433674,1,108.29070 23\C,3,1.281790005,2,110.5218662,1,12.11324686,0\C,1,1.536726959,2,105 .0497782,3,-20.74009677,0\H,5,1.091221141,1,110.2395566,2,135.9229293, 0\C,5,1.520002817,1,114.442413,2,-101.1061743,0\C,7,1.39554826,5,120.0 755954,1,-108.6595595,0\C,8,1.391350871,7,120.8648143,5,177.8444977,0\ C,9,1.390367524,8,120.017285,7,-0.00683248,0\C,10,1.391668501,9,119.57 2043,8,0.0036903,0\C,11,1.390189502,10,120.3206124,9,0.05841413,0\H,12 ,1.083966361,11,119.6848123,10,179.6941877,0\H,11,1.083613309,10,120.0 339395,9,179.8416374,0\H,10,1.083414312,9,120.2162207,8,179.857491,0\H ,9,1.083686039,8,119.8144691,7,179.9031263,0\H,8,1.085232286,7,119.564 598,5,-2.10039693,0\C,4,1.468811508,3,121.2754064,2,-179.291348,0\C,18 ,1.403681912,4,120.6301763,3,2.19301115,0\C,19,1.385234324,18,120.4946 612,4,179.5507214,0\C,20,1.394534656,19,120.4169155,18,-0.08580855,0\C ,21,1.388923422,20,119.572612,19,0.03441766,0\C,22,1.391022017,21,120. 2074661,20,0.00700454,0\H,23,1.082132867,22,119.1998057,21,179.2698538 ,0\H,22,1.083471154,21,120.1657641,20,179.8534512,0\H,21,1.083451386,2 0,120.1952081,19,-179.9503758,0\H,20,1.083611964,19,119.6081787,18,-17 9.9778571,0\H,19,1.081981807,18,119.0466038,4,-0.27129658,0\H,1,1.0940 44493,2,108.0473545,3,98.44681123,0\H,1,1.088263384,2,107.7855091,3,-1 42.6977702,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-709.5464496\RMSD= 7.764e-09\Dipole=0.5248805,0.3042155,-1.1522199\Quadrupole=-0.3940219, -0.3260996,0.7201215,-1.8602786,4.9217657,1.9049407\PG=C01 [X(C15H13N1 O1)]\\@ The archive entry for this job was punched. ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 1 hours 4 minutes 5.4 seconds. Elapsed time: 0 days 1 hours 4 minutes 18.0 seconds. File lengths (MBytes): RWF= 168 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 6 08:57:01 2024.