Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/106934/Gau-603440.inp" -scrdir="/scratch/webmo-1704971/106934/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 603441. 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). 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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 13-Feb-2024 ****************************************** --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; ---------------------------- C14H13ON Z-imine conformer 2 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 N 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 13 B17 14 A16 15 D15 0 H 18 B18 13 A17 14 D16 0 H 17 B19 18 A18 13 D17 0 H 16 B20 15 A19 14 D18 0 H 15 B21 16 A20 17 D19 0 H 14 B22 15 A21 16 D20 0 H 12 B23 13 A22 14 D21 0 H 5 B24 6 A23 7 D22 0 H 4 B25 5 A24 6 D23 0 H 1 B26 2 A25 3 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.41669 B2 1.36877 B3 1.3989 B4 1.39717 B5 1.40088 B6 1.40682 B7 1.40285 B8 1.0857 B9 1.08598 B10 1.4094 B11 1.27811 B12 1.48411 B13 1.40689 B14 1.39274 B15 1.39779 B16 1.39569 B17 1.40558 B18 1.08784 B19 1.08661 B20 1.08672 B21 1.08667 B22 1.08318 B23 1.09621 B24 1.08602 B25 1.08426 B26 1.09179 B27 1.09869 B28 1.09857 A1 118.04239 A2 124.88156 A3 119.94458 A4 121.10093 A5 118.36163 A6 119.31638 A7 118.52512 A8 120.29945 A9 122.14218 A10 124.82368 A11 132.54793 A12 124.40689 A13 120.32173 A14 120.51332 A15 119.73855 A16 118.5186 A17 119.10781 A18 119.94264 A19 120.10816 A20 119.97446 A21 119.72403 A22 112.83478 A23 119.32931 A24 119.00183 A25 105.99773 A26 111.68864 A27 111.67081 D1 0.27912 D2 179.48079 D3 0.50341 D4 1.35784 D5 -1.06948 D6 -179.16808 D7 -178.41428 D8 174.4358 D9 62.95124 D10 7.17622 D11 21.66961 D12 177.33305 D13 0.43992 D14 -0.90522 D15 0.85801 D16 178.53536 D17 -179.29887 D18 179.65878 D19 179.00964 D20 179.67045 D21 -157.16647 D22 -177.91621 D23 -179.47892 D24 179.84922 D25 -61.32049 D26 61.01389 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 1.416687 3 6 0 1.208074 0.000000 2.060179 4 6 0 2.453651 0.005591 1.423451 5 6 0 3.625640 0.015975 2.183983 6 6 0 3.579772 0.010419 3.584101 7 6 0 2.321353 -0.035269 4.211347 8 6 0 1.153244 -0.017900 3.461846 9 1 0 0.179873 -0.035902 3.942450 10 1 0 2.276066 -0.075047 5.295648 11 7 0 4.743564 -0.095106 4.372048 12 6 0 5.692380 0.761026 4.390826 13 6 0 5.843923 2.104706 3.779154 14 6 0 4.770860 2.918979 3.373149 15 6 0 5.008990 4.191054 2.858509 16 6 0 6.315282 4.671591 2.730074 17 6 0 7.388238 3.877788 3.138230 18 6 0 7.150179 2.612024 3.669665 19 1 0 7.985303 1.999879 4.003203 20 1 0 8.406547 4.246962 3.051739 21 1 0 6.493809 5.663049 2.322510 22 1 0 4.169902 4.812193 2.556915 23 1 0 3.753163 2.561496 3.472069 24 1 0 6.564044 0.463433 4.985236 25 1 0 4.589364 0.016574 1.683302 26 1 0 2.528894 0.001704 0.341817 27 1 0 -1.049500 -0.002762 -0.300895 28 1 0 0.489946 0.895666 -0.406036 29 1 0 0.494738 -0.893042 -0.405673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416687 0.000000 3 C 2.388259 1.368768 0.000000 4 C 2.836661 2.453666 1.398897 0.000000 5 C 4.232647 3.705977 2.420786 1.397167 0.000000 6 C 5.065635 4.184801 2.819113 2.436510 1.400881 7 C 4.808884 3.633186 2.422428 2.791332 2.411223 8 C 3.648927 2.347970 1.402853 2.417988 2.783312 9 H 3.946714 2.532414 2.145095 3.393691 3.868877 10 H 5.764547 4.498049 3.408005 3.877106 3.392948 11 N 6.451763 5.589687 4.225337 3.734711 2.459619 12 C 7.229226 6.467446 5.110780 4.457058 3.113948 13 C 7.270710 6.645485 5.373617 4.631368 3.439207 14 C 6.531437 5.925309 4.789339 4.202215 3.339621 15 C 7.129235 6.688331 5.713950 5.109526 4.449710 16 C 8.316241 7.964392 6.953855 6.196049 5.404364 17 C 8.914695 8.519801 7.375219 6.502655 5.475520 18 C 8.450690 7.938743 6.687430 5.822057 4.622672 19 H 9.153700 8.628711 7.328417 6.421175 5.123680 20 H 9.900497 9.559295 8.416525 7.488493 6.442928 21 H 8.923774 8.663729 7.750996 7.009852 6.335221 22 H 6.861713 6.468803 5.672422 5.228163 4.841385 23 H 5.718632 4.987192 3.877134 3.523950 2.855714 24 H 8.255545 7.485719 6.120224 5.458138 4.084294 25 H 4.888358 4.597132 3.402269 2.151492 1.086023 26 H 2.551890 2.747845 2.167334 1.084255 2.143976 27 H 1.091785 2.012846 3.266699 3.904549 5.294516 28 H 1.098695 2.089159 2.720320 2.827612 4.161085 29 H 1.098572 2.088848 2.717867 2.826760 4.163554 6 7 8 9 10 6 C 0.000000 7 C 1.406821 0.000000 8 C 2.429771 1.387996 0.000000 9 H 3.419046 2.158296 1.085705 0.000000 10 H 2.153218 1.085976 2.151006 2.495337 0.000000 11 N 1.409400 2.428274 3.704704 4.584249 2.634764 12 C 2.382715 3.468447 4.698244 5.587833 3.631655 13 C 3.090382 4.144247 5.158354 6.057254 4.447548 14 C 3.150065 3.928135 4.660501 5.489315 4.345594 15 C 4.477371 5.188002 5.739868 6.508645 5.622111 16 C 5.471645 6.348242 7.012379 7.827745 6.740030 17 C 5.446077 6.491296 7.359094 8.241617 6.812756 18 C 4.418537 5.533457 6.551559 7.461306 5.798374 19 H 4.852041 6.022083 7.144336 8.066774 6.210565 20 H 6.444335 7.530723 8.424230 9.317427 7.829283 21 H 6.483475 7.310809 7.879906 8.658409 7.717166 22 H 4.945746 5.445381 5.766189 6.429935 5.913746 23 H 2.559416 3.056109 3.662372 4.442537 3.529676 24 H 3.327804 4.341433 5.641734 6.488018 4.332790 25 H 2.152290 3.396700 3.869281 4.954807 4.290546 26 H 3.408347 3.875268 3.409894 4.299287 4.960873 27 H 6.043470 5.632409 4.360106 4.417967 6.510447 28 H 5.123659 5.053802 4.029278 4.457947 6.053240 29 H 5.123668 5.038767 4.019603 4.442972 6.028873 11 12 13 14 15 11 N 0.000000 12 C 1.278111 0.000000 13 C 2.530116 1.484111 0.000000 14 C 3.175414 2.557660 1.406892 0.000000 15 C 4.553286 3.818391 2.428486 1.392744 0.000000 16 C 5.280888 4.294022 2.812765 2.422899 1.397788 17 C 4.929553 3.762863 2.437111 2.797350 2.416029 18 C 3.689673 2.464030 1.405583 2.417292 2.781366 19 H 3.877355 2.634863 2.155620 3.402111 3.869110 20 H 5.832171 4.616449 3.418396 3.883950 3.403507 21 H 6.357698 5.380525 3.899483 3.406218 2.158415 22 H 5.263591 4.700333 3.409795 2.147475 1.086666 23 H 2.974625 2.801138 2.161998 1.083183 2.146862 24 H 2.000528 1.096213 2.160321 3.441517 4.564681 25 H 2.695479 3.016876 3.213535 3.363402 4.357004 26 H 4.599664 5.194102 5.217981 4.767167 5.480445 27 H 7.443421 8.249155 8.282964 7.477416 8.017183 28 H 6.473406 7.077665 6.902366 6.058239 6.476002 29 H 6.443279 7.263459 7.423816 6.862668 7.541975 16 17 18 19 20 16 C 0.000000 17 C 1.395689 0.000000 18 C 2.412820 1.393289 0.000000 19 H 3.398217 2.152025 1.087843 0.000000 20 H 2.158047 1.086611 2.152514 2.476310 0.000000 21 H 1.086724 2.156979 3.399177 4.297453 2.489105 22 H 2.156944 3.401283 3.867946 4.955618 4.302732 23 H 3.401105 3.880444 3.403133 4.302155 4.967037 24 H 4.780820 3.968444 2.586644 2.311932 4.631233 25 H 5.073826 4.985928 4.152080 4.565944 5.860008 26 H 6.469031 6.815950 6.264553 6.868105 7.740330 27 H 9.234520 9.903618 9.478248 10.206052 10.895739 28 H 7.617568 8.309109 7.994744 8.765903 9.266065 29 H 8.641573 9.101670 8.555043 9.160554 10.048386 21 22 23 24 25 21 H 0.000000 22 H 2.485849 0.000000 23 H 4.295609 2.465120 0.000000 24 H 5.842179 5.526335 3.820026 0.000000 25 H 5.993178 4.892557 3.221110 3.873217 0.000000 26 H 7.189891 5.544401 4.224908 6.169034 2.458728 27 H 9.792098 7.654608 6.623914 9.280440 5.977809 28 H 8.137523 6.136802 5.335098 8.133099 4.684375 29 H 9.295922 7.404962 6.130909 8.230334 4.685849 26 27 28 29 26 H 0.000000 27 H 3.635656 0.000000 28 H 2.348565 1.785531 0.000000 29 H 2.344589 1.785566 1.788714 0.000000 Stoichiometry C14H13NO Framework group C1[X(C14H13NO)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.497454 -1.777698 -0.596167 2 8 0 4.120098 -0.787329 0.343926 3 6 0 2.947342 -0.113697 0.133240 4 6 0 2.081757 -0.331947 -0.943813 5 6 0 0.902627 0.409648 -1.052280 6 6 0 0.570437 1.383775 -0.101915 7 6 0 1.468919 1.620710 0.954369 8 6 0 2.628241 0.868377 1.082820 9 1 0 3.315891 1.036480 1.906005 10 1 0 1.237204 2.397800 1.676714 11 7 0 -0.552180 2.223069 -0.249307 12 6 0 -1.764803 1.820677 -0.283848 13 6 0 -2.388493 0.493147 -0.057442 14 6 0 -1.791475 -0.551823 0.671222 15 6 0 -2.477557 -1.746027 0.878353 16 6 0 -3.762504 -1.925713 0.358319 17 6 0 -4.370075 -0.893396 -0.358010 18 6 0 -3.691631 0.308204 -0.550687 19 1 0 -4.171557 1.118842 -1.094691 20 1 0 -5.372707 -1.020193 -0.757229 21 1 0 -4.289657 -2.862299 0.519209 22 1 0 -2.007279 -2.541280 1.450414 23 1 0 -0.798413 -0.424298 1.084564 24 1 0 -2.499243 2.603210 -0.507282 25 1 0 0.236882 0.237743 -1.892921 26 1 0 2.309411 -1.071467 -1.703348 27 1 0 5.448873 -2.180548 -0.243309 28 1 0 3.758888 -2.589371 -0.649431 29 1 0 4.634752 -1.352879 -1.599929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0800527 0.2749162 0.2400262 Standard basis: 6-31G(d) (6D, 7F) There are 266 symmetry adapted cartesian basis functions of A symmetry. There are 266 symmetry adapted basis functions of A symmetry. 266 basis functions, 500 primitive gaussians, 266 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 977.4075058846 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 266 RedAO= T EigKep= 4.24D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -671.263111646 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 266 NBasis= 266 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 266 NOA= 56 NOB= 56 NVA= 210 NVB= 210 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= 29 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= 3.92D-13 3.33D-08 XBig12= 6.06D+01 2.03D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.92D-13 3.33D-08 XBig12= 2.04D-01 1.46D-01. 3 vectors produced by pass 2 Test12= 3.92D-13 3.33D-08 XBig12= 6.18D-04 8.09D-03. 3 vectors produced by pass 3 Test12= 3.92D-13 3.33D-08 XBig12= 1.58D-06 2.41D-04. 3 vectors produced by pass 4 Test12= 3.92D-13 3.33D-08 XBig12= 3.37D-09 1.40D-05. 3 vectors produced by pass 5 Test12= 3.92D-13 3.33D-08 XBig12= 1.09D-11 1.17D-06. 2 vectors produced by pass 6 Test12= 3.92D-13 3.33D-08 XBig12= 3.62D-14 4.58D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 137.5447 Anisotropy = 64.6906 XX= 121.6051 YX= -14.3786 ZX= -17.8135 XY= -12.6411 YY= 150.7322 ZY= 28.0309 XZ= -15.4866 YZ= 26.2569 ZZ= 140.2968 Eigenvalues: 111.5822 120.3801 180.6718 2 O Isotropic = 242.1858 Anisotropy = 73.5290 XX= 283.6697 YX= -0.7694 ZX= -7.4809 XY= 22.5409 YY= 231.3475 ZY= -56.7141 XZ= 17.6061 YZ= -73.9417 ZZ= 211.5404 Eigenvalues: 154.4429 280.9095 291.2052 3 C Isotropic = 42.6367 Anisotropy = 123.4683 XX= 14.4901 YX= 59.3074 ZX= -25.2110 XY= 58.2214 YY= 55.9537 ZY= -34.9407 XZ= -30.3366 YZ= -31.0645 ZZ= 57.4661 Eigenvalues: -27.2785 30.2396 124.9488 4 C Isotropic = 86.1987 Anisotropy = 143.2155 XX= 96.1416 YX= 50.3172 ZX= -14.7352 XY= 38.8852 YY= 95.0152 ZY= -76.2403 XZ= -28.7637 YZ= -67.1177 ZZ= 67.4393 Eigenvalues: 6.4049 70.5155 181.6757 5 C Isotropic = 79.8498 Anisotropy = 132.8430 XX= 72.4771 YX= 31.3881 ZX= -50.3417 XY= 24.9066 YY= 114.1477 ZY= -46.8894 XZ= -48.9229 YZ= -52.5436 ZZ= 52.9246 Eigenvalues: 6.8846 64.2530 168.4118 6 C Isotropic = 51.5005 Anisotropy = 139.7461 XX= 14.3568 YX= 59.1268 ZX= -31.1800 XY= 66.6782 YY= 72.7779 ZY= -34.2141 XZ= -40.2777 YZ= -37.1748 ZZ= 67.3668 Eigenvalues: -27.3269 37.1639 144.6646 7 C Isotropic = 73.6266 Anisotropy = 146.8174 XX= 84.5365 YX= 36.9197 ZX= -37.8166 XY= 40.6117 YY= 72.6214 ZY= -81.6097 XZ= -16.9854 YZ= -73.8625 ZZ= 63.7219 Eigenvalues: -10.2475 59.6225 171.5049 8 C Isotropic = 76.7989 Anisotropy = 137.9267 XX= 65.4960 YX= 25.7700 ZX= -61.7915 XY= 27.4335 YY= 109.7508 ZY= -48.4142 XZ= -56.6393 YZ= -49.9601 ZZ= 55.1499 Eigenvalues: -2.8423 64.4890 168.7500 9 H Isotropic = 25.3340 Anisotropy = 5.3481 XX= 25.7179 YX= -2.5421 ZX= -0.1025 XY= -2.4870 YY= 25.7744 ZY= 2.4666 XZ= 0.3184 YZ= 2.1717 ZZ= 24.5097 Eigenvalues: 21.9115 25.1911 28.8994 10 H Isotropic = 25.3264 Anisotropy = 5.3534 XX= 27.6722 YX= -1.7664 ZX= 2.0970 XY= -0.8223 YY= 24.3754 ZY= 1.1424 XZ= 2.5049 YZ= 0.8989 ZZ= 23.9315 Eigenvalues: 21.9186 25.1652 28.8953 11 N Isotropic = -90.7225 Anisotropy = 448.6233 XX= -364.6996 YX= 68.4813 ZX= -36.4857 XY= 13.1313 YY= -104.0960 ZY= 40.2068 XZ= -55.7812 YZ= 66.0006 ZZ= 196.6280 Eigenvalues: -376.0286 -104.4987 208.3597 12 C Isotropic = 39.2448 Anisotropy = 114.8721 XX= 18.0702 YX= 59.5749 ZX= -11.9246 XY= 15.3902 YY= -7.4706 ZY= 30.2331 XZ= -7.1748 YZ= 35.2315 ZZ= 107.1347 Eigenvalues: -41.3410 43.2491 115.8262 13 C Isotropic = 63.9455 Anisotropy = 162.9826 XX= 44.9433 YX= -44.1201 ZX= -36.4165 XY= -46.6787 YY= 10.2068 ZY= 46.7630 XZ= -40.8320 YZ= 44.8158 ZZ= 136.6865 Eigenvalues: -23.0202 42.2562 172.6006 14 C Isotropic = 67.4215 Anisotropy = 175.7618 XX= 13.8511 YX= -19.7914 ZX= -73.1108 XY= -22.0100 YY= 50.8303 ZY= 46.2382 XZ= -70.4422 YZ= 30.2013 ZZ= 137.5831 Eigenvalues: -19.1996 36.8681 184.5961 15 C Isotropic = 69.2146 Anisotropy = 165.4858 XX= 59.0625 YX= 7.9624 ZX= -60.6562 XY= 8.3811 YY= 28.0833 ZY= 69.9305 XZ= -60.6413 YZ= 69.4777 ZZ= 120.4978 Eigenvalues: -27.0278 55.1330 179.5385 16 C Isotropic = 66.7747 Anisotropy = 168.9856 XX= 52.3022 YX= -52.5017 ZX= -36.4305 XY= -52.2188 YY= 9.3502 ZY= 49.0410 XZ= -39.7020 YZ= 51.6741 ZZ= 138.6718 Eigenvalues: -28.8720 49.7644 179.4318 17 C Isotropic = 67.8654 Anisotropy = 166.6642 XX= 1.8289 YX= -26.6585 ZX= -69.3982 XY= -25.6827 YY= 69.7245 ZY= 34.3618 XZ= -69.6477 YZ= 36.1011 ZZ= 132.0429 Eigenvalues: -29.4281 54.0495 178.9749 18 C Isotropic = 62.5576 Anisotropy = 165.1408 XX= 45.9164 YX= -0.2013 ZX= -58.7727 XY= 14.9657 YY= 20.8014 ZY= 68.0636 XZ= -48.9059 YZ= 70.3391 ZZ= 120.9551 Eigenvalues: -29.4607 44.4820 172.6515 19 H Isotropic = 25.0189 Anisotropy = 5.5193 XX= 27.5290 YX= 1.5597 ZX= 1.4069 XY= 2.3515 YY= 25.0273 ZY= -0.0414 XZ= 0.5706 YZ= -0.3324 ZZ= 22.5006 Eigenvalues: 22.1772 24.1812 28.6985 20 H Isotropic = 24.8959 Anisotropy = 4.3017 XX= 24.8912 YX= 0.6156 ZX= 1.1156 XY= 0.8524 YY= 27.0079 ZY= -1.9235 XZ= 0.7580 YZ= -1.8131 ZZ= 22.7887 Eigenvalues: 21.6762 25.2479 27.7637 21 H Isotropic = 25.0717 Anisotropy = 4.2547 XX= 26.8129 YX= -0.1774 ZX= 2.1937 XY= 0.0444 YY= 25.0861 ZY= -1.5008 XZ= 1.8247 YZ= -1.4515 ZZ= 23.3160 Eigenvalues: 21.8525 25.4544 27.9081 22 H Isotropic = 25.2595 Anisotropy = 6.2839 XX= 27.2864 YX= 2.7020 ZX= 0.9605 XY= 2.8516 YY= 25.8620 ZY= -1.1314 XZ= 0.6468 YZ= -1.6713 ZZ= 22.6300 Eigenvalues: 21.4765 24.8532 29.4487 23 H Isotropic = 25.0592 Anisotropy = 11.5454 XX= 27.2025 YX= 3.1258 ZX= -1.5677 XY= 5.3665 YY= 27.0693 ZY= -4.1914 XZ= -2.8785 YZ= -2.7526 ZZ= 20.9058 Eigenvalues: 19.3299 23.0915 32.7561 24 H Isotropic = 24.0309 Anisotropy = 4.2001 XX= 24.7147 YX= 0.4018 ZX= 1.2573 XY= 1.8033 YY= 26.2427 ZY= -0.5181 XZ= 0.4130 YZ= 0.1937 ZZ= 21.1354 Eigenvalues: 20.9189 24.3430 26.8310 25 H Isotropic = 25.9246 Anisotropy = 6.8559 XX= 28.6480 YX= -2.2827 ZX= -0.5590 XY= -3.2344 YY= 24.0481 ZY= 1.1585 XZ= -2.1310 YZ= 1.2520 ZZ= 25.0778 Eigenvalues: 22.6236 24.6550 30.4952 26 H Isotropic = 25.9569 Anisotropy = 7.1905 XX= 29.0800 YX= -2.2303 ZX= 2.8362 XY= -2.8883 YY= 23.6652 ZY= 0.5420 XZ= 1.7130 YZ= 0.7701 ZZ= 25.1256 Eigenvalues: 21.8964 25.2238 30.7506 27 H Isotropic = 28.3247 Anisotropy = 8.1336 XX= 30.3158 YX= -3.5183 ZX= 0.8802 XY= -4.7802 YY= 28.3611 ZY= 1.1166 XZ= -0.8429 YZ= 2.2422 ZZ= 26.2972 Eigenvalues: 24.1910 27.0361 33.7471 28 H Isotropic = 28.6954 Anisotropy = 7.7612 XX= 26.7828 YX= -0.3372 ZX= -0.2082 XY= 0.4391 YY= 33.1412 ZY= 2.3496 XZ= 0.9401 YZ= 2.3766 ZZ= 26.1621 Eigenvalues: 25.3583 26.8583 33.8695 29 H Isotropic = 28.6778 Anisotropy = 8.0337 XX= 28.3051 YX= -1.5082 ZX= -3.2477 XY= -0.9002 YY= 25.9314 ZY= 2.2392 XZ= -2.9030 YZ= 0.7561 ZZ= 31.7968 Eigenvalues: 25.4146 26.5851 34.0335 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17282 -14.33026 -10.23979 -10.23848 -10.23627 Alpha occ. eigenvalues -- -10.21195 -10.20546 -10.20045 -10.20029 -10.19827 Alpha occ. eigenvalues -- -10.19739 -10.19682 -10.18540 -10.18486 -10.18331 Alpha occ. eigenvalues -- -10.18130 -1.05822 -0.92747 -0.86052 -0.83799 Alpha occ. eigenvalues -- -0.76834 -0.75189 -0.74737 -0.73937 -0.69544 Alpha occ. eigenvalues -- -0.64320 -0.61274 -0.60835 -0.59777 -0.55955 Alpha occ. eigenvalues -- -0.53296 -0.51986 -0.48649 -0.48172 -0.47075 Alpha occ. eigenvalues -- -0.46453 -0.44661 -0.44157 -0.43091 -0.42275 Alpha occ. eigenvalues -- -0.42146 -0.41345 -0.39261 -0.38023 -0.37195 Alpha occ. eigenvalues -- -0.36502 -0.36017 -0.34925 -0.33259 -0.32196 Alpha occ. eigenvalues -- -0.31186 -0.26499 -0.25867 -0.25099 -0.24433 Alpha occ. eigenvalues -- -0.19273 Alpha virt. eigenvalues -- -0.05003 -0.00972 0.00609 0.02107 0.05085 Alpha virt. eigenvalues -- 0.09038 0.09736 0.11052 0.12269 0.13992 Alpha virt. eigenvalues -- 0.15117 0.15190 0.15668 0.15821 0.16470 Alpha virt. eigenvalues -- 0.16766 0.17448 0.18094 0.18585 0.19523 Alpha virt. eigenvalues -- 0.20882 0.24456 0.24978 0.26134 0.29068 Alpha virt. eigenvalues -- 0.30262 0.30889 0.32479 0.34124 0.34369 Alpha virt. eigenvalues -- 0.35484 0.37354 0.42130 0.47993 0.50051 Alpha virt. eigenvalues -- 0.50243 0.51173 0.51616 0.53015 0.53220 Alpha virt. eigenvalues -- 0.53705 0.54464 0.54894 0.55724 0.55901 Alpha virt. eigenvalues -- 0.56539 0.58415 0.58637 0.59376 0.59700 Alpha virt. eigenvalues -- 0.60474 0.60601 0.60951 0.61909 0.62144 Alpha virt. eigenvalues -- 0.63047 0.63522 0.65031 0.65125 0.65601 Alpha virt. eigenvalues -- 0.67901 0.69615 0.70966 0.71959 0.74370 Alpha virt. eigenvalues -- 0.77162 0.78645 0.80441 0.82400 0.82991 Alpha virt. eigenvalues -- 0.83911 0.84334 0.84501 0.84880 0.85822 Alpha virt. eigenvalues -- 0.86185 0.86685 0.87348 0.88342 0.90234 Alpha virt. eigenvalues -- 0.90293 0.92025 0.93622 0.93830 0.94949 Alpha virt. eigenvalues -- 0.95743 0.97018 0.99762 1.00782 1.01480 Alpha virt. eigenvalues -- 1.02344 1.05325 1.05917 1.07952 1.09472 Alpha virt. eigenvalues -- 1.12629 1.14385 1.15591 1.16734 1.18632 Alpha virt. eigenvalues -- 1.20446 1.22453 1.22572 1.25267 1.26566 Alpha virt. eigenvalues -- 1.29851 1.30236 1.36518 1.38008 1.40787 Alpha virt. eigenvalues -- 1.41979 1.42199 1.44001 1.45019 1.45989 Alpha virt. eigenvalues -- 1.46428 1.47984 1.48759 1.50220 1.50676 Alpha virt. eigenvalues -- 1.51041 1.52749 1.54932 1.59656 1.62314 Alpha virt. eigenvalues -- 1.68856 1.74940 1.76943 1.80243 1.81281 Alpha virt. eigenvalues -- 1.82728 1.83558 1.86390 1.87701 1.88337 Alpha virt. eigenvalues -- 1.89612 1.91320 1.95873 1.96035 1.97049 Alpha virt. eigenvalues -- 1.98160 1.98758 2.01460 2.03490 2.05232 Alpha virt. eigenvalues -- 2.05953 2.06844 2.09973 2.10520 2.12349 Alpha virt. eigenvalues -- 2.13329 2.14218 2.14763 2.15633 2.17038 Alpha virt. eigenvalues -- 2.19663 2.22129 2.25171 2.25459 2.28705 Alpha virt. eigenvalues -- 2.30098 2.30949 2.32422 2.32499 2.34598 Alpha virt. eigenvalues -- 2.36053 2.40649 2.45961 2.50753 2.53685 Alpha virt. eigenvalues -- 2.56270 2.57096 2.58402 2.60473 2.64365 Alpha virt. eigenvalues -- 2.65615 2.66041 2.68585 2.70949 2.73657 Alpha virt. eigenvalues -- 2.74375 2.74774 2.76780 2.77249 2.83303 Alpha virt. eigenvalues -- 2.84661 2.90431 2.98942 3.02060 3.07822 Alpha virt. eigenvalues -- 3.16079 3.24859 3.41190 3.44121 4.05844 Alpha virt. eigenvalues -- 4.07615 4.09873 4.10460 4.10860 4.13337 Alpha virt. eigenvalues -- 4.15653 4.20956 4.25085 4.31371 4.34463 Alpha virt. eigenvalues -- 4.37584 4.41570 4.50162 4.70639 4.79225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.891601 0.251657 -0.043639 -0.006741 0.000336 -0.000009 2 O 0.251657 8.202366 0.277355 -0.061495 0.003950 0.000147 3 C -0.043639 0.277355 4.522990 0.471743 -0.004274 -0.035418 4 C -0.006741 -0.061495 0.471743 5.119063 0.467174 -0.014401 5 C 0.000336 0.003950 -0.004274 0.467174 5.000528 0.522600 6 C -0.000009 0.000147 -0.035418 -0.014401 0.522600 4.670962 7 C -0.000117 0.003064 -0.018486 -0.041319 -0.052711 0.519029 8 C 0.004127 -0.053591 0.536230 -0.064343 -0.038713 -0.019960 9 H -0.000220 0.000046 -0.036958 0.007639 0.000053 0.004057 10 H 0.000003 -0.000053 0.004514 0.000035 0.007031 -0.042096 11 N -0.000000 0.000000 0.000259 0.005630 -0.064261 0.261025 12 C 0.000000 -0.000000 0.000017 -0.000020 -0.004566 -0.060320 13 C -0.000000 -0.000000 0.000006 -0.000051 0.000429 -0.013307 14 C -0.000000 0.000000 0.000062 -0.000273 -0.000595 0.000896 15 C 0.000000 0.000000 -0.000006 -0.000071 0.000142 0.000182 16 C 0.000000 -0.000000 -0.000000 0.000000 0.000004 -0.000005 17 C 0.000000 0.000000 -0.000000 0.000000 0.000006 0.000003 18 C -0.000000 -0.000000 0.000000 0.000003 -0.000301 0.000221 19 H -0.000000 -0.000000 0.000000 0.000000 -0.000005 0.000014 20 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 22 H -0.000000 0.000000 0.000000 0.000002 -0.000008 0.000008 23 H -0.000000 -0.000002 0.000040 -0.000447 0.000266 0.006619 24 H -0.000000 0.000000 0.000000 0.000009 -0.000144 0.006419 25 H -0.000006 -0.000046 0.003178 -0.039640 0.352576 -0.039710 26 H 0.006027 -0.007763 -0.046083 0.351115 -0.035925 0.003284 27 H 0.386309 -0.033820 0.003242 0.000226 0.000002 -0.000000 28 H 0.361503 -0.036187 -0.004243 0.004922 -0.000217 0.000007 29 H 0.362053 -0.035913 -0.004249 0.004782 -0.000146 -0.000014 7 8 9 10 11 12 1 C -0.000117 0.004127 -0.000220 0.000003 -0.000000 0.000000 2 O 0.003064 -0.053591 0.000046 -0.000053 0.000000 -0.000000 3 C -0.018486 0.536230 -0.036958 0.004514 0.000259 0.000017 4 C -0.041319 -0.064343 0.007639 0.000035 0.005630 -0.000020 5 C -0.052711 -0.038713 0.000053 0.007031 -0.064261 -0.004566 6 C 0.519029 -0.019960 0.004057 -0.042096 0.261025 -0.060320 7 C 4.971837 0.514132 -0.040614 0.352786 -0.062676 0.001732 8 C 0.514132 4.990234 0.344845 -0.042512 0.004744 -0.000148 9 H -0.040614 0.344845 0.589773 -0.006558 -0.000083 0.000000 10 H 0.352786 -0.042512 -0.006558 0.593153 -0.003000 0.001199 11 N -0.062676 0.004744 -0.000083 -0.003000 6.831542 0.567683 12 C 0.001732 -0.000148 0.000000 0.001199 0.567683 4.932431 13 C 0.001108 0.000004 0.000000 0.000022 -0.047184 0.295301 14 C -0.002244 -0.000221 -0.000002 0.000010 -0.010402 -0.055753 15 C 0.000037 0.000001 -0.000000 0.000002 0.000108 0.005843 16 C 0.000001 0.000000 0.000000 0.000000 -0.000004 0.000316 17 C -0.000000 -0.000000 -0.000000 0.000000 -0.000161 0.004598 18 C -0.000017 0.000000 0.000000 -0.000002 0.005312 -0.025174 19 H 0.000000 -0.000000 0.000000 -0.000000 0.000252 -0.007325 20 H -0.000000 -0.000000 -0.000000 -0.000000 0.000001 -0.000128 21 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000004 22 H -0.000004 -0.000001 -0.000000 -0.000000 0.000004 -0.000144 23 H 0.004197 0.000878 0.000005 0.000057 -0.000827 -0.009421 24 H -0.000337 0.000003 -0.000000 -0.000061 -0.053935 0.370659 25 H 0.006037 0.000472 0.000015 -0.000181 -0.007691 0.004050 26 H 0.000722 0.004526 -0.000173 0.000016 -0.000103 -0.000003 27 H 0.000004 -0.000112 -0.000030 -0.000000 -0.000000 -0.000000 28 H -0.000007 0.000063 0.000031 -0.000000 0.000000 -0.000000 29 H 0.000002 0.000023 0.000029 0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 2 O -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 3 C 0.000006 0.000062 -0.000006 -0.000000 -0.000000 0.000000 4 C -0.000051 -0.000273 -0.000071 0.000000 0.000000 0.000003 5 C 0.000429 -0.000595 0.000142 0.000004 0.000006 -0.000301 6 C -0.013307 0.000896 0.000182 -0.000005 0.000003 0.000221 7 C 0.001108 -0.002244 0.000037 0.000001 -0.000000 -0.000017 8 C 0.000004 -0.000221 0.000001 0.000000 -0.000000 0.000000 9 H 0.000000 -0.000002 -0.000000 0.000000 -0.000000 0.000000 10 H 0.000022 0.000010 0.000002 0.000000 0.000000 -0.000002 11 N -0.047184 -0.010402 0.000108 -0.000004 -0.000161 0.005312 12 C 0.295301 -0.055753 0.005843 0.000316 0.004598 -0.025174 13 C 4.822945 0.532650 -0.016888 -0.034644 -0.015978 0.493267 14 C 0.532650 4.992792 0.517715 -0.032944 -0.042044 -0.059554 15 C -0.016888 0.517715 4.877774 0.540518 -0.026885 -0.044314 16 C -0.034644 -0.032944 0.540518 4.854939 0.547370 -0.034791 17 C -0.015978 -0.042044 -0.026885 0.547370 4.868504 0.517915 18 C 0.493267 -0.059554 -0.044314 -0.034791 0.517915 5.007376 19 H -0.048977 0.005691 0.000358 0.004719 -0.043999 0.355922 20 H 0.003508 0.000628 0.004624 -0.042776 0.359446 -0.039498 21 H 0.000574 0.004819 -0.042655 0.359436 -0.042984 0.004811 22 H 0.003677 -0.038812 0.359255 -0.043437 0.004502 0.000870 23 H -0.038778 0.352966 -0.041431 0.004587 0.000344 0.005373 24 H -0.087743 0.004000 -0.000110 -0.000018 0.000174 -0.001711 25 H 0.001864 0.000239 -0.000047 0.000002 -0.000001 -0.000059 26 H -0.000001 0.000005 0.000001 -0.000000 -0.000000 -0.000000 27 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 28 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 29 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 2 O -0.000000 -0.000000 0.000000 0.000000 -0.000002 0.000000 3 C 0.000000 0.000000 -0.000000 0.000000 0.000040 0.000000 4 C 0.000000 0.000000 0.000000 0.000002 -0.000447 0.000009 5 C -0.000005 -0.000000 0.000000 -0.000008 0.000266 -0.000144 6 C 0.000014 -0.000000 0.000000 0.000008 0.006619 0.006419 7 C 0.000000 -0.000000 0.000000 -0.000004 0.004197 -0.000337 8 C -0.000000 -0.000000 0.000000 -0.000001 0.000878 0.000003 9 H 0.000000 -0.000000 0.000000 -0.000000 0.000005 -0.000000 10 H -0.000000 -0.000000 -0.000000 -0.000000 0.000057 -0.000061 11 N 0.000252 0.000001 -0.000000 0.000004 -0.000827 -0.053935 12 C -0.007325 -0.000128 0.000004 -0.000144 -0.009421 0.370659 13 C -0.048977 0.003508 0.000574 0.003677 -0.038778 -0.087743 14 C 0.005691 0.000628 0.004819 -0.038812 0.352966 0.004000 15 C 0.000358 0.004624 -0.042655 0.359255 -0.041431 -0.000110 16 C 0.004719 -0.042776 0.359436 -0.043437 0.004587 -0.000018 17 C -0.043999 0.359446 -0.042984 0.004502 0.000344 0.000174 18 C 0.355922 -0.039498 0.004811 0.000870 0.005373 -0.001711 19 H 0.594252 -0.005444 -0.000176 0.000017 -0.000165 0.008005 20 H -0.005444 0.589373 -0.005454 -0.000178 0.000015 -0.000002 21 H -0.000176 -0.005454 0.591357 -0.005430 -0.000161 -0.000000 22 H 0.000017 -0.000178 -0.005430 0.587842 -0.005444 0.000003 23 H -0.000165 0.000015 -0.000161 -0.005444 0.557717 -0.000067 24 H 0.008005 -0.000002 -0.000000 0.000003 -0.000067 0.614856 25 H -0.000001 -0.000000 0.000000 -0.000002 0.000034 -0.000178 26 H -0.000000 -0.000000 0.000000 -0.000000 0.000003 -0.000000 27 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 28 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 29 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 26 27 28 29 1 C -0.000006 0.006027 0.386309 0.361503 0.362053 2 O -0.000046 -0.007763 -0.033820 -0.036187 -0.035913 3 C 0.003178 -0.046083 0.003242 -0.004243 -0.004249 4 C -0.039640 0.351115 0.000226 0.004922 0.004782 5 C 0.352576 -0.035925 0.000002 -0.000217 -0.000146 6 C -0.039710 0.003284 -0.000000 0.000007 -0.000014 7 C 0.006037 0.000722 0.000004 -0.000007 0.000002 8 C 0.000472 0.004526 -0.000112 0.000063 0.000023 9 H 0.000015 -0.000173 -0.000030 0.000031 0.000029 10 H -0.000181 0.000016 -0.000000 -0.000000 0.000000 11 N -0.007691 -0.000103 -0.000000 0.000000 -0.000000 12 C 0.004050 -0.000003 -0.000000 -0.000000 0.000000 13 C 0.001864 -0.000001 0.000000 0.000000 -0.000000 14 C 0.000239 0.000005 -0.000000 0.000000 -0.000000 15 C -0.000047 0.000001 0.000000 -0.000000 0.000000 16 C 0.000002 -0.000000 -0.000000 -0.000000 0.000000 17 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 18 C -0.000059 -0.000000 -0.000000 0.000000 -0.000000 19 H -0.000001 -0.000000 -0.000000 0.000000 -0.000000 20 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 0.000000 -0.000000 0.000000 22 H -0.000002 -0.000000 -0.000000 0.000000 0.000000 23 H 0.000034 0.000003 -0.000000 0.000000 -0.000000 24 H -0.000178 -0.000000 -0.000000 0.000000 0.000000 25 H 0.591197 -0.005686 -0.000000 -0.000000 0.000005 26 H -0.005686 0.595251 -0.000112 0.001756 0.001997 27 H -0.000000 -0.000112 0.540709 -0.032358 -0.031954 28 H -0.000000 0.001756 -0.032358 0.607300 -0.050892 29 H 0.000005 0.001997 -0.031954 -0.050892 0.603621 Mulliken charges: 1 1 C -0.212883 2 O -0.509714 3 C 0.373722 4 C -0.203543 5 C -0.153233 6 C 0.229769 7 C -0.156156 8 C -0.180681 9 H 0.138146 10 H 0.135637 11 N -0.426234 12 C -0.020831 13 C 0.148194 14 C -0.169625 15 C -0.134153 16 C -0.123273 17 C -0.130809 18 C -0.185647 19 H 0.136864 20 H 0.135887 21 H 0.135860 22 H 0.137280 23 H 0.163643 24 H 0.140179 25 H 0.133581 26 H 0.131146 27 H 0.167895 28 H 0.148322 29 H 0.150656 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.253990 2 O -0.509714 3 C 0.373722 4 C -0.072396 5 C -0.019652 6 C 0.229769 7 C -0.020519 8 C -0.042534 11 N -0.426234 12 C 0.119348 13 C 0.148194 14 C -0.005982 15 C 0.003127 16 C 0.012588 17 C 0.005078 18 C -0.048784 Electronic spatial extent (au): = 4534.1319 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1444 Y= -2.7916 Z= -0.6773 Tot= 3.0922 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.6959 YY= -91.2767 ZZ= -90.7458 XY= -4.1344 XZ= -0.7252 YZ= 2.2553 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8769 YY= -3.7039 ZZ= -3.1730 XY= -4.1344 XZ= -0.7252 YZ= 2.2553 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2255 YYY= -33.9689 ZZZ= 0.1395 XYY= 4.0557 XXY= -32.0508 XXZ= -29.6643 XZZ= 14.5721 YZZ= 0.0637 YYZ= 8.0888 XYZ= 18.0495 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4292.9113 YYYY= -1104.7540 ZZZZ= -382.6671 XXXY= -101.7898 XXXZ= 10.3436 YYYX= -25.2645 YYYZ= 1.0769 ZZZX= 12.8838 ZZZY= 9.2165 XXYY= -834.9640 XXZZ= -837.2170 YYZZ= -237.2596 XXYZ= 21.3923 YYXZ= -8.2142 ZZXY= -8.3280 N-N= 9.774075058846D+02 E-N=-3.512784471194D+03 KE= 6.648512850475D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-31G(d)\C14H13N1O1\BESSELMAN\13-Feb-20 24\0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C14H13ON Z-imine confor mer 2\\0,1\C\O,1,1.416687388\C,2,1.368767803,1,118.0423901\C,3,1.39889 7287,2,124.8815622,1,0.27912462,0\C,4,1.397167059,3,119.9445773,2,179. 4807927,0\C,5,1.400880881,4,121.1009319,3,0.50340654,0\C,6,1.406820524 ,5,118.361633,4,1.35783883,0\C,3,1.402853152,4,119.3163808,5,-1.069475 25,0\H,8,1.085704695,3,118.5251213,4,-179.1680819,0\H,7,1.085975602,8, 120.2994474,3,-178.414277,0\N,6,1.409399783,5,122.1421756,4,174.4358,0 \C,11,1.278110693,6,124.8236849,5,62.9512387,0\C,12,1.484110775,11,132 .5479282,6,7.17621564,0\C,13,1.406891616,12,124.4068933,11,21.6696107, 0\C,14,1.392743679,13,120.3217333,12,177.3330538,0\C,15,1.397787971,14 ,120.5133231,13,0.43992178,0\C,16,1.395689129,15,119.7385485,14,-0.905 2181,0\C,13,1.405582865,14,118.5185985,15,0.85800958,0\H,18,1.08784341 ,13,119.1078118,14,178.5353605,0\H,17,1.086611346,18,119.9426389,13,-1 79.2988714,0\H,16,1.086724074,15,120.1081551,14,179.658779,0\H,15,1.08 6665781,16,119.9744558,17,179.0096369,0\H,14,1.083183443,15,119.724027 9,16,179.6704514,0\H,12,1.096212918,13,112.8347803,14,-157.1664671,0\H ,5,1.086022571,6,119.3293069,7,-177.9162058,0\H,4,1.084255316,5,119.00 18291,6,-179.4789241,0\H,1,1.091785237,2,105.997731,3,179.8492186,0\H, 1,1.098694611,2,111.6886395,3,-61.3204884,0\H,1,1.098571835,2,111.6708 113,3,61.01388532,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-671.263111 6\RMSD=6.162e-09\Dipole=0.3104279,0.8387636,-0.8247015\Quadrupole=2.90 51007,-3.774317,0.8692163,2.4905055,3.3394737,1.7663732\PG=C01 [X(C14H 13N1O1)]\\@ The archive entry for this job was punched. WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 3 minutes 22.6 seconds. Elapsed time: 0 days 0 hours 3 minutes 23.3 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 13 14:13:11 2024.