Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124604/Gau-2225.inp" -scrdir="/scratch/webmo-13362/124604/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2226. 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 25-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 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; ------------------------ 1. Ethyl-4-aminobenzoate ------------------------ 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 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 N 7 B11 6 A10 5 D9 0 H 12 B12 7 A11 6 D10 0 H 12 B13 7 A12 6 D11 0 H 6 B14 7 A13 8 D12 0 H 5 B15 6 A14 7 D13 0 O 3 B16 4 A15 5 D14 0 C 1 B17 2 A16 3 D15 0 H 18 B18 1 A17 2 D16 0 H 18 B19 1 A18 2 D17 0 H 18 B20 1 A19 2 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.44423 B2 1.3539 B3 1.47965 B4 1.39862 B5 1.38166 B6 1.40331 B7 1.40267 B8 1.39868 B9 1.08159 B10 1.08466 B11 1.38742 B12 1.00866 B13 1.00871 B14 1.0846 B15 1.08256 B16 1.21189 B17 1.51337 B18 1.09244 B19 1.09167 B20 1.09168 B21 1.09147 B22 1.09144 A1 115.93333 A2 112.6877 A3 118.51676 A4 120.99466 A5 120.46619 A6 118.59999 A7 118.54102 A8 119.49506 A9 119.91718 A10 120.66712 A11 116.40193 A12 116.3759 A13 119.53138 A14 120.4608 A15 124.5737 A16 107.70913 A17 109.63551 A18 111.09928 A19 111.10399 A20 108.68977 A21 108.69009 D1 -179.95188 D2 179.84054 D3 179.90256 D4 -0.08898 D5 0.15843 D6 -0.00749 D7 179.95038 D8 -179.75945 D9 177.4554 D10 159.75294 D11 22.67297 D12 -179.68151 D13 179.83163 D14 -0.13632 D15 179.88291 D16 179.98627 D17 -60.43146 D18 60.40081 D19 -58.56389 D20 58.32953 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 1.444230 3 6 0 1.217568 0.000000 2.036325 4 6 0 1.133796 -0.001147 3.513599 5 6 0 2.322950 -0.004686 4.249825 6 6 0 2.304443 -0.003889 5.631364 7 6 0 1.085480 0.002391 6.326616 8 6 0 -0.107912 0.004408 5.589528 9 6 0 -0.081176 0.003080 4.206519 10 1 0 -1.010135 0.006669 3.652564 11 1 0 -1.058321 0.003749 6.112230 12 7 0 1.061190 -0.049764 7.712841 13 1 0 0.214537 0.268999 8.158902 14 1 0 1.896133 0.258437 8.187580 15 1 0 3.236339 -0.010769 6.186238 16 1 0 3.263357 -0.006789 3.713571 17 8 0 2.252765 0.000453 1.406220 18 6 0 -1.441657 -0.002946 -0.460346 19 1 0 -1.478380 -0.002775 -1.552166 20 1 0 -1.967086 -0.889862 -0.101118 21 1 0 -1.970930 0.881524 -0.100704 22 1 0 0.539238 0.882162 -0.349756 23 1 0 0.542821 -0.879916 -0.349750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444230 0.000000 3 C 2.372571 1.353901 0.000000 4 C 3.692001 2.359614 1.479647 0.000000 5 C 4.843256 3.642455 2.474161 1.398617 0.000000 6 C 6.084631 4.779389 3.755745 2.419784 1.381664 7 C 6.419061 5.001597 4.292325 2.813435 2.417529 8 C 5.590571 4.146704 3.792383 2.418957 2.775604 9 C 4.207303 2.763483 2.529128 1.398683 2.404529 10 H 3.789675 2.428406 2.752260 2.148444 3.386193 11 H 6.203178 4.786469 4.668264 3.399748 3.860262 12 N 7.785661 6.357994 5.678887 4.200151 3.685994 13 H 8.166154 6.723482 6.210023 4.743086 4.449854 14 H 8.408244 7.009627 6.193963 4.742851 3.969549 15 H 6.981658 5.741136 4.614903 3.400556 2.141031 16 H 4.943699 3.974853 2.645459 2.138938 1.082561 17 O 2.655637 2.253086 1.211885 2.386030 2.844475 18 C 1.513374 2.388680 3.647581 4.735524 6.029757 19 H 2.143556 3.341258 4.488364 5.699599 6.936369 20 H 2.161367 2.655067 3.937326 4.844735 6.174030 21 H 2.161432 2.654895 3.938336 4.845782 6.176558 22 H 1.091475 2.070598 2.632817 4.007399 5.012412 23 H 1.091436 2.070572 2.631138 4.005864 5.009089 6 7 8 9 10 6 C 0.000000 7 C 1.403313 0.000000 8 C 2.412732 1.402672 0.000000 9 C 2.778743 2.419897 1.383268 0.000000 10 H 3.860335 3.397378 2.136783 1.081593 0.000000 11 H 3.396980 2.154494 1.084664 2.141623 2.460140 12 N 2.424939 1.387418 2.424499 3.688101 4.558445 13 H 3.290992 2.046190 2.603012 3.972342 4.677150 14 H 2.601878 2.045947 3.290988 4.452393 5.392230 15 H 1.084602 2.155475 3.397103 3.863339 4.944931 16 H 2.144167 3.401652 3.858082 3.380680 4.273949 17 O 4.225462 5.056961 4.803423 3.645403 3.961391 18 C 7.151377 7.242189 6.195151 4.861128 4.135496 19 H 8.118673 8.285446 7.272002 5.925762 5.225759 20 H 7.203628 7.171474 6.053073 4.786411 3.976135 21 H 7.205509 7.171120 6.051355 4.784872 3.971840 22 H 6.298796 6.756207 6.038572 4.681596 4.380138 23 H 6.296384 6.756242 6.039909 4.682802 4.383631 11 12 13 14 15 11 H 0.000000 12 N 2.656529 0.000000 13 H 2.424746 1.008664 0.000000 14 H 3.619494 1.008709 1.681873 0.000000 15 H 4.295322 2.657688 3.619525 2.423632 0.000000 16 H 4.942730 4.565692 5.397437 4.685765 2.472818 17 O 5.754115 6.418398 7.058698 6.795629 4.880176 18 C 6.583748 8.547948 8.781137 9.273390 8.127778 19 H 7.675901 9.606871 9.861272 10.311072 9.061541 20 H 6.342719 8.422242 8.621506 9.216591 8.208488 21 H 6.340654 8.432824 8.565778 9.167227 8.212032 22 H 6.714244 8.133043 8.536901 8.666966 7.126774 23 H 6.715780 8.121775 8.592144 8.718560 7.122471 16 17 18 19 20 16 H 0.000000 17 O 2.518972 0.000000 18 C 6.289575 4.139183 0.000000 19 H 7.086048 4.761670 1.092438 0.000000 20 H 6.533698 4.568574 1.091668 1.769547 0.000000 21 H 6.537244 4.570197 1.091678 1.769557 1.771390 22 H 4.972092 2.607114 2.172462 2.509917 3.079537 23 H 4.967318 2.604302 2.172432 2.510067 2.522211 21 22 23 21 H 0.000000 22 H 2.522492 0.000000 23 H 3.079552 1.762082 0.000000 Stoichiometry C9H11NO2 Framework group C1[X(C9H11NO2)] Deg. of freedom 63 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 -3.456949 0.016170 0.004207 2 8 0 -2.048881 -0.304974 0.000858 3 6 0 -1.200862 0.750445 0.002578 4 6 0 0.220792 0.340282 -0.002207 5 6 0 1.203009 1.335960 -0.004433 6 6 0 2.545842 1.010710 -0.006886 7 6 0 2.952637 -0.332347 -0.005315 8 6 0 1.968634 -1.331960 -0.004621 9 6 0 0.626197 -0.998359 -0.002674 10 1 0 -0.120453 -1.780887 -0.000160 11 1 0 2.266906 -2.374798 -0.008906 12 7 0 4.298662 -0.664118 -0.060746 13 1 0 4.545826 -1.589712 0.254830 14 1 0 4.947702 0.043430 0.248473 15 1 0 3.294036 1.795907 -0.012686 16 1 0 0.889297 2.372068 -0.002903 17 8 0 -1.584993 1.899831 0.007122 18 6 0 -4.226353 -1.287014 -0.001334 19 1 0 -5.299001 -1.080037 0.001276 20 1 0 -3.994463 -1.876511 -0.890412 21 1 0 -3.991910 -1.885651 0.880953 22 1 0 -3.676542 0.617038 0.888545 23 1 0 -3.678727 0.625803 -0.873514 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6033916 0.4409327 0.3789472 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 663.0533707861 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 390 RedAO= T EigKep= 1.32D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -554.980919292 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 390 NBasis= 390 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 390 NOA= 44 NOB= 44 NVA= 346 NVB= 346 **** Warning!!: The largest alpha MO coefficient is 0.18226872D+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= 23 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= 5.07D-13 3.33D-08 XBig12= 1.18D+02 3.84D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.07D-13 3.33D-08 XBig12= 2.46D-01 1.70D-01. 3 vectors produced by pass 2 Test12= 5.07D-13 3.33D-08 XBig12= 7.99D-04 1.47D-02. 3 vectors produced by pass 3 Test12= 5.07D-13 3.33D-08 XBig12= 3.22D-06 7.93D-04. 3 vectors produced by pass 4 Test12= 5.07D-13 3.33D-08 XBig12= 9.79D-09 4.33D-05. 3 vectors produced by pass 5 Test12= 5.07D-13 3.33D-08 XBig12= 2.79D-11 1.91D-06. 3 vectors produced by pass 6 Test12= 5.07D-13 3.33D-08 XBig12= 6.73D-14 6.32D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 118.6635 Anisotropy = 58.1558 XX= 155.4420 YX= -16.0838 ZX= -0.1406 XY= -4.5082 YY= 104.2083 ZY= 0.0685 XZ= -0.1077 YZ= 0.0539 ZZ= 96.3401 Eigenvalues: 96.3396 102.2169 157.4340 2 O Isotropic = 120.0126 Anisotropy = 156.7491 XX= 74.7739 YX= 81.2151 ZX= 0.5763 XY= 188.3976 YY= 103.1484 ZY= -0.5234 XZ= 0.7374 YZ= -0.5333 ZZ= 182.1157 Eigenvalues: -46.5928 182.1187 224.5120 3 C Isotropic = 11.1987 Anisotropy = 80.2414 XX= -63.1920 YX= -27.6186 ZX= 0.2122 XY= -60.3426 YY= 32.0963 ZY= -0.0063 XZ= -0.0309 YZ= -0.1971 ZZ= 64.6919 Eigenvalues: -80.3881 49.2913 64.6930 4 C Isotropic = 57.0439 Anisotropy = 149.1971 XX= -21.7961 YX= 20.7946 ZX= 0.3975 XY= 15.3550 YY= 36.4201 ZY= -0.0029 XZ= -1.0339 YZ= 0.4264 ZZ= 156.5078 Eigenvalues: -26.9521 41.5753 156.5087 5 C Isotropic = 44.3655 Anisotropy = 195.2899 XX= 19.6913 YX= 21.8345 ZX= 0.5887 XY= 17.9781 YY= -61.1525 ZY= -0.1561 XZ= 0.1663 YZ= -0.2322 ZZ= 174.5577 Eigenvalues: -65.7885 24.3263 174.5588 6 C Isotropic = 66.3616 Anisotropy = 137.9970 XX= 24.9280 YX= -37.3112 ZX= 1.2228 XY= -44.0329 YY= 15.8330 ZY= 0.5588 XZ= 3.0337 YZ= -0.2493 ZZ= 158.3237 Eigenvalues: -20.5582 61.2834 158.3596 7 C Isotropic = 26.1966 Anisotropy = 179.8509 XX= -62.7353 YX= 15.0908 ZX= -2.0542 XY= 15.3075 YY= -4.7655 ZY= 0.6330 XZ= -0.1457 YZ= 0.1746 ZZ= 146.0907 Eigenvalues: -66.4850 -1.0223 146.0972 8 C Isotropic = 67.5307 Anisotropy = 136.7990 XX= 58.1253 YX= 16.5641 ZX= 0.8397 XY= 23.6850 YY= -14.2245 ZY= -0.7769 XZ= 3.0231 YZ= -1.0573 ZZ= 158.6913 Eigenvalues: -19.4561 63.3181 158.7300 9 C Isotropic = 46.6119 Anisotropy = 188.7351 XX= -12.2310 YX= -46.8622 ZX= 0.6368 XY= -35.4818 YY= -20.3668 ZY= 0.1486 XZ= 0.4455 YZ= 0.4282 ZZ= 172.4335 Eigenvalues: -57.6729 25.0733 172.4353 10 H Isotropic = 23.7983 Anisotropy = 8.8462 XX= 27.7829 YX= -3.8472 ZX= 0.0543 XY= -2.7606 YY= 23.9888 ZY= 0.0097 XZ= 0.0423 YZ= -0.0101 ZZ= 19.6232 Eigenvalues: 19.6228 22.0763 29.6958 11 H Isotropic = 25.2366 Anisotropy = 6.4865 XX= 29.3484 YX= 1.3417 ZX= 0.0289 XY= 0.7008 YY= 24.6427 ZY= -0.0128 XZ= 0.1363 YZ= -0.1974 ZZ= 21.7188 Eigenvalues: 21.7131 24.4359 29.5610 12 N Isotropic = 181.5451 Anisotropy = 89.6819 XX= 234.6638 YX= -21.9358 ZX= 6.9071 XY= -21.2957 YY= 151.2240 ZY= -1.4566 XZ= -27.7610 YZ= 6.7790 ZZ= 158.7476 Eigenvalues: 145.9556 157.3468 241.3330 13 H Isotropic = 28.5928 Anisotropy = 10.1881 XX= 29.8359 YX= -5.0898 ZX= 1.6713 XY= -0.3970 YY= 33.0813 ZY= -2.1260 XZ= 2.5821 YZ= -2.4317 ZZ= 22.8612 Eigenvalues: 22.0480 28.3455 35.3849 14 H Isotropic = 28.5484 Anisotropy = 10.3126 XX= 32.7759 YX= 5.3343 ZX= 2.4236 XY= 0.6805 YY= 30.0432 ZY= 1.0873 XZ= 3.2831 YZ= 1.0790 ZZ= 22.8260 Eigenvalues: 22.0553 28.1663 35.4234 15 H Isotropic = 25.1580 Anisotropy = 6.2551 XX= 27.3364 YX= -2.7140 ZX= 0.0234 XY= -2.0775 YY= 26.4459 ZY= -0.0051 XZ= 0.1244 YZ= 0.0763 ZZ= 21.6917 Eigenvalues: 21.6896 24.4564 29.3281 16 H Isotropic = 23.5155 Anisotropy = 7.6170 XX= 28.4262 YX= 1.3777 ZX= 0.0508 XY= 0.6739 YY= 22.3029 ZY= -0.0316 XZ= -0.0101 YZ= -0.0427 ZZ= 19.8174 Eigenvalues: 19.8167 22.1363 28.5935 17 O Isotropic = -58.1785 Anisotropy = 573.4769 XX= -193.2381 YX= 14.9811 ZX= 1.1937 XY= -3.0014 YY= -305.4277 ZY= -2.0263 XZ= 1.1939 YZ= -2.0062 ZZ= 324.1303 Eigenvalues: -305.7534 -192.9215 324.1394 18 C Isotropic = 168.1016 Anisotropy = 22.8817 XX= 172.7473 YX= 4.6325 ZX= 0.0155 XY= 11.8167 YY= 176.9792 ZY= 0.1037 XZ= 0.0300 YZ= 0.1019 ZZ= 154.5782 Eigenvalues: 154.5777 166.3710 183.3560 19 H Isotropic = 30.7881 Anisotropy = 9.4835 XX= 37.0586 YX= 0.4119 ZX= -0.0057 XY= 0.9258 YY= 28.4818 ZY= 0.0051 XZ= -0.0114 YZ= -0.0011 ZZ= 26.8238 Eigenvalues: 26.8238 28.4300 37.1104 20 H Isotropic = 30.5075 Anisotropy = 7.6168 XX= 28.5845 YX= 1.2010 ZX= -0.1888 XY= 0.4183 YY= 31.6503 ZY= 4.2614 XZ= 0.0176 YZ= 3.8837 ZZ= 31.2875 Eigenvalues: 27.1221 28.8149 35.5853 21 H Isotropic = 30.5136 Anisotropy = 7.6300 XX= 28.5986 YX= 1.1879 ZX= 0.2264 XY= 0.4044 YY= 31.7373 ZY= -4.2628 XZ= -0.0021 YZ= -3.9049 ZZ= 31.2051 Eigenvalues: 27.1098 28.8308 35.6003 22 H Isotropic = 27.7428 Anisotropy = 5.7300 XX= 29.4953 YX= -0.8085 ZX= -2.6452 XY= 0.4952 YY= 27.9487 ZY= 2.9045 XZ= -2.4420 YZ= 2.8882 ZZ= 25.7844 Eigenvalues: 23.1100 28.5555 31.5627 23 H Isotropic = 27.7323 Anisotropy = 5.7199 XX= 29.4980 YX= -0.8327 ZX= 2.6423 XY= 0.4773 YY= 28.0001 ZY= -2.8866 XZ= 2.4120 YZ= -2.8809 ZZ= 25.6987 Eigenvalues: 23.0887 28.5626 31.5455 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15973 -19.09856 -14.33725 -10.29175 -10.22952 Alpha occ. eigenvalues -- -10.22411 -10.18304 -10.18061 -10.17847 -10.17685 Alpha occ. eigenvalues -- -10.17634 -10.16744 -1.09859 -1.01055 -0.93977 Alpha occ. eigenvalues -- -0.85589 -0.78223 -0.75829 -0.74738 -0.66114 Alpha occ. eigenvalues -- -0.62860 -0.61456 -0.56929 -0.54385 -0.53011 Alpha occ. eigenvalues -- -0.51391 -0.49186 -0.46811 -0.45204 -0.43990 Alpha occ. eigenvalues -- -0.43128 -0.42662 -0.41612 -0.40088 -0.39664 Alpha occ. eigenvalues -- -0.38196 -0.36500 -0.35755 -0.34669 -0.32307 Alpha occ. eigenvalues -- -0.30141 -0.27415 -0.26502 -0.22366 Alpha virt. eigenvalues -- -0.04111 -0.01981 -0.00933 0.00735 0.01717 Alpha virt. eigenvalues -- 0.02336 0.03377 0.03766 0.04537 0.04853 Alpha virt. eigenvalues -- 0.05250 0.06431 0.06874 0.07196 0.07848 Alpha virt. eigenvalues -- 0.08286 0.08456 0.08872 0.09852 0.10544 Alpha virt. eigenvalues -- 0.11164 0.11901 0.13255 0.13652 0.13978 Alpha virt. eigenvalues -- 0.14261 0.14693 0.14908 0.15655 0.16166 Alpha virt. eigenvalues -- 0.16601 0.16871 0.17128 0.18351 0.18871 Alpha virt. eigenvalues -- 0.19352 0.19650 0.19787 0.20413 0.20625 Alpha virt. eigenvalues -- 0.21084 0.21285 0.21904 0.22209 0.22654 Alpha virt. eigenvalues -- 0.22976 0.23216 0.24449 0.24538 0.24790 Alpha virt. eigenvalues -- 0.25568 0.26616 0.27282 0.27512 0.28209 Alpha virt. eigenvalues -- 0.28646 0.28962 0.29623 0.30209 0.31161 Alpha virt. eigenvalues -- 0.31802 0.32025 0.32593 0.33223 0.34976 Alpha virt. eigenvalues -- 0.36220 0.37668 0.37878 0.39487 0.39979 Alpha virt. eigenvalues -- 0.41021 0.45009 0.45874 0.47238 0.47754 Alpha virt. eigenvalues -- 0.48738 0.50321 0.50558 0.51019 0.52023 Alpha virt. eigenvalues -- 0.52210 0.52967 0.53191 0.53958 0.54223 Alpha virt. eigenvalues -- 0.55757 0.57085 0.58545 0.58828 0.59049 Alpha virt. eigenvalues -- 0.60656 0.61283 0.61672 0.62201 0.62412 Alpha virt. eigenvalues -- 0.63746 0.64548 0.65441 0.66143 0.66894 Alpha virt. eigenvalues -- 0.67494 0.67881 0.68483 0.69265 0.71001 Alpha virt. eigenvalues -- 0.71649 0.72587 0.72773 0.73425 0.75101 Alpha virt. eigenvalues -- 0.75364 0.76353 0.76926 0.78083 0.79811 Alpha virt. eigenvalues -- 0.80709 0.81857 0.82119 0.82912 0.83760 Alpha virt. eigenvalues -- 0.83901 0.84485 0.85750 0.86500 0.87028 Alpha virt. eigenvalues -- 0.87992 0.90789 0.91140 0.93427 0.94167 Alpha virt. eigenvalues -- 0.94835 0.97931 0.99956 1.01831 1.02251 Alpha virt. eigenvalues -- 1.04644 1.05090 1.09013 1.11282 1.12754 Alpha virt. eigenvalues -- 1.13546 1.14027 1.15151 1.15943 1.17237 Alpha virt. eigenvalues -- 1.18027 1.19311 1.20262 1.21971 1.22987 Alpha virt. eigenvalues -- 1.23728 1.24906 1.25524 1.26827 1.28086 Alpha virt. eigenvalues -- 1.29703 1.31881 1.33369 1.33478 1.34339 Alpha virt. eigenvalues -- 1.34707 1.37487 1.38948 1.39454 1.43275 Alpha virt. eigenvalues -- 1.44491 1.45392 1.46862 1.48231 1.49702 Alpha virt. eigenvalues -- 1.51150 1.52807 1.55454 1.56030 1.59734 Alpha virt. eigenvalues -- 1.61782 1.63171 1.65667 1.67024 1.71591 Alpha virt. eigenvalues -- 1.72087 1.72500 1.73974 1.75714 1.77278 Alpha virt. eigenvalues -- 1.78152 1.79565 1.80430 1.81259 1.84598 Alpha virt. eigenvalues -- 1.86130 1.88075 1.91829 1.92559 1.96211 Alpha virt. eigenvalues -- 1.98838 2.00485 2.02925 2.08626 2.11872 Alpha virt. eigenvalues -- 2.12842 2.14033 2.16428 2.19538 2.21699 Alpha virt. eigenvalues -- 2.22124 2.24660 2.27614 2.30134 2.31054 Alpha virt. eigenvalues -- 2.31989 2.36766 2.39094 2.39211 2.46438 Alpha virt. eigenvalues -- 2.49445 2.49550 2.53384 2.55516 2.57197 Alpha virt. eigenvalues -- 2.58814 2.59710 2.64390 2.64861 2.66761 Alpha virt. eigenvalues -- 2.68549 2.69947 2.73177 2.73824 2.76428 Alpha virt. eigenvalues -- 2.77103 2.78532 2.78846 2.79939 2.81780 Alpha virt. eigenvalues -- 2.82234 2.83317 2.85223 2.89383 2.91404 Alpha virt. eigenvalues -- 2.94410 2.95015 3.05741 3.06526 3.10840 Alpha virt. eigenvalues -- 3.11419 3.11939 3.13836 3.14207 3.17289 Alpha virt. eigenvalues -- 3.19930 3.22301 3.23248 3.24277 3.30594 Alpha virt. eigenvalues -- 3.30897 3.31506 3.33877 3.35973 3.36423 Alpha virt. eigenvalues -- 3.37602 3.38062 3.40517 3.40847 3.42464 Alpha virt. eigenvalues -- 3.42569 3.44342 3.45583 3.46570 3.47522 Alpha virt. eigenvalues -- 3.51844 3.53693 3.55358 3.55946 3.57538 Alpha virt. eigenvalues -- 3.58566 3.59566 3.60209 3.62454 3.64615 Alpha virt. eigenvalues -- 3.64946 3.65203 3.67828 3.71417 3.74175 Alpha virt. eigenvalues -- 3.78788 3.79281 3.79939 3.82776 3.87760 Alpha virt. eigenvalues -- 3.91823 3.92707 3.94680 3.97228 3.97733 Alpha virt. eigenvalues -- 4.03446 4.04292 4.08300 4.11358 4.16599 Alpha virt. eigenvalues -- 4.20352 4.20807 4.23023 4.23744 4.36231 Alpha virt. eigenvalues -- 4.50836 4.54081 4.66166 4.80623 4.82969 Alpha virt. eigenvalues -- 4.86399 4.97530 5.01344 5.02006 5.05148 Alpha virt. eigenvalues -- 5.08669 5.11763 5.29970 5.34750 5.38130 Alpha virt. eigenvalues -- 5.40785 5.47080 5.87615 6.14398 6.78799 Alpha virt. eigenvalues -- 6.92296 6.95397 7.02455 7.07727 7.13227 Alpha virt. eigenvalues -- 7.24962 7.30098 7.48995 7.54906 23.71205 Alpha virt. eigenvalues -- 23.92861 23.97818 24.03514 24.05110 24.05986 Alpha virt. eigenvalues -- 24.17085 24.18229 24.24677 35.70283 50.03017 Alpha virt. eigenvalues -- 50.08712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218596 0.212121 0.043723 -0.353424 -0.025733 -0.005343 2 O 0.212121 8.539206 0.182566 -0.344030 -0.117655 -0.030039 3 C 0.043723 0.182566 8.763601 -3.904944 0.116033 0.334936 4 C -0.353424 -0.344030 -3.904944 10.488622 -0.414708 0.178320 5 C -0.025733 -0.117655 0.116033 -0.414708 8.630078 -2.006158 6 C -0.005343 -0.030039 0.334936 0.178320 -2.006158 7.763741 7 C -0.002278 0.015938 -0.329631 -0.471113 0.819910 -0.385572 8 C -0.010942 0.095545 0.614753 -0.207339 -1.451527 1.169088 9 C 0.044112 0.178527 -0.482848 -0.042337 0.587221 -1.241679 10 H -0.000224 0.002503 -0.029242 -0.058892 0.009680 -0.003706 11 H 0.000258 0.000273 0.005181 0.035623 0.000215 -0.023577 12 N 0.000089 -0.000045 0.029400 0.013703 -0.007801 -0.063386 13 H 0.000005 0.000002 0.000741 0.001607 -0.001919 0.031861 14 H -0.000002 -0.000001 -0.000701 0.000855 0.002433 -0.027883 15 H 0.000027 0.000046 0.001846 0.046476 0.015636 0.451704 16 H 0.002293 0.000806 0.026482 -0.121942 0.485717 -0.108956 17 O -0.068834 -0.102806 0.360276 0.006269 -0.076960 0.026884 18 C 0.057557 -0.077399 0.140472 -0.113926 0.017397 -0.000740 19 H -0.051268 0.011420 0.005915 0.002981 0.000256 0.000039 20 H -0.035382 -0.000451 -0.007926 0.005488 0.000240 -0.000162 21 H -0.035056 -0.000457 -0.008894 0.006532 0.000173 -0.000177 22 H 0.429787 -0.041465 -0.019702 0.026535 -0.000372 -0.001222 23 H 0.430284 -0.041402 -0.025381 0.033707 -0.001062 -0.001463 7 8 9 10 11 12 1 C -0.002278 -0.010942 0.044112 -0.000224 0.000258 0.000089 2 O 0.015938 0.095545 0.178527 0.002503 0.000273 -0.000045 3 C -0.329631 0.614753 -0.482848 -0.029242 0.005181 0.029400 4 C -0.471113 -0.207339 -0.042337 -0.058892 0.035623 0.013703 5 C 0.819910 -1.451527 0.587221 0.009680 0.000215 -0.007801 6 C -0.385572 1.169088 -1.241679 -0.003706 -0.023577 -0.063386 7 C 5.849206 -0.494271 0.805566 0.041245 -0.139499 0.157239 8 C -0.494271 9.814527 -3.742120 -0.066423 0.417863 -0.045085 9 C 0.805566 -3.742120 9.952426 0.445348 0.041665 -0.006306 10 H 0.041245 -0.066423 0.445348 0.555940 -0.006749 -0.001001 11 H -0.139499 0.417863 0.041665 -0.006749 0.596571 -0.006785 12 N 0.157239 -0.045085 -0.006306 -0.001001 -0.006785 6.692918 13 H -0.022574 -0.032935 0.005299 -0.000045 0.006996 0.365026 14 H -0.020886 0.034705 -0.006059 0.000035 -0.000136 0.364544 15 H -0.152972 -0.016958 -0.007258 0.000087 -0.000360 -0.006864 16 H 0.047646 -0.015626 0.022144 -0.000411 0.000093 -0.000892 17 O -0.001676 0.031111 0.009312 -0.000048 0.000002 -0.000075 18 C 0.002208 0.005028 0.017339 0.000288 -0.000036 0.000014 19 H -0.000033 0.000136 -0.001656 -0.000012 0.000000 0.000000 20 H 0.000104 -0.001075 -0.001648 0.000051 0.000000 0.000000 21 H 0.000146 -0.001226 -0.001350 0.000047 0.000000 0.000000 22 H 0.000267 -0.001656 -0.003168 -0.000040 0.000000 0.000000 23 H 0.000443 -0.002297 -0.002558 -0.000048 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.000005 -0.000002 0.000027 0.002293 -0.068834 0.057557 2 O 0.000002 -0.000001 0.000046 0.000806 -0.102806 -0.077399 3 C 0.000741 -0.000701 0.001846 0.026482 0.360276 0.140472 4 C 0.001607 0.000855 0.046476 -0.121942 0.006269 -0.113926 5 C -0.001919 0.002433 0.015636 0.485717 -0.076960 0.017397 6 C 0.031861 -0.027883 0.451704 -0.108956 0.026884 -0.000740 7 C -0.022574 -0.020886 -0.152972 0.047646 -0.001676 0.002208 8 C -0.032935 0.034705 -0.016958 -0.015626 0.031111 0.005028 9 C 0.005299 -0.006059 -0.007258 0.022144 0.009312 0.017339 10 H -0.000045 0.000035 0.000087 -0.000411 -0.000048 0.000288 11 H 0.006996 -0.000136 -0.000360 0.000093 0.000002 -0.000036 12 N 0.365026 0.364544 -0.006864 -0.000892 -0.000075 0.000014 13 H 0.457787 -0.035500 -0.000130 0.000031 0.000000 0.000000 14 H -0.035500 0.457528 0.007028 -0.000041 0.000002 0.000000 15 H -0.000130 0.007028 0.593308 -0.005976 0.000051 0.000004 16 H 0.000031 -0.000041 -0.005976 0.540652 0.008181 -0.000206 17 O 0.000000 0.000002 0.000051 0.008181 8.286298 0.006648 18 C 0.000000 0.000000 0.000004 -0.000206 0.006648 5.284048 19 H 0.000000 0.000000 0.000000 0.000000 0.000527 0.410046 20 H 0.000000 0.000000 0.000000 0.000000 -0.000209 0.419851 21 H 0.000000 0.000000 0.000000 0.000000 -0.000212 0.419208 22 H 0.000000 0.000000 0.000000 0.000007 -0.001696 -0.038395 23 H 0.000000 0.000000 0.000000 0.000007 -0.001721 -0.039354 19 20 21 22 23 1 C -0.051268 -0.035382 -0.035056 0.429787 0.430284 2 O 0.011420 -0.000451 -0.000457 -0.041465 -0.041402 3 C 0.005915 -0.007926 -0.008894 -0.019702 -0.025381 4 C 0.002981 0.005488 0.006532 0.026535 0.033707 5 C 0.000256 0.000240 0.000173 -0.000372 -0.001062 6 C 0.000039 -0.000162 -0.000177 -0.001222 -0.001463 7 C -0.000033 0.000104 0.000146 0.000267 0.000443 8 C 0.000136 -0.001075 -0.001226 -0.001656 -0.002297 9 C -0.001656 -0.001648 -0.001350 -0.003168 -0.002558 10 H -0.000012 0.000051 0.000047 -0.000040 -0.000048 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 N 0.000000 0.000000 0.000000 0.000000 -0.000001 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000007 0.000007 17 O 0.000527 -0.000209 -0.000212 -0.001696 -0.001721 18 C 0.410046 0.419851 0.419208 -0.038395 -0.039354 19 H 0.555997 -0.027254 -0.027327 -0.003420 -0.003422 20 H -0.027254 0.558834 -0.033888 0.006934 -0.007609 21 H -0.027327 -0.033888 0.559564 -0.007639 0.006938 22 H -0.003420 0.006934 -0.007639 0.568632 -0.043056 23 H -0.003422 -0.007609 0.006938 -0.043056 0.567978 Mulliken charges: 1 1 C 0.149635 2 O -0.483204 3 C 0.183343 4 C 1.185939 5 C -0.581093 6 C -0.056509 7 C 0.280585 8 C -0.093277 9 C -0.569974 10 H 0.111618 11 H 0.072402 12 N -0.484691 13 H 0.223748 14 H 0.224079 15 H 0.074306 16 H 0.119989 17 O -0.481324 18 C -0.510053 19 H 0.127075 20 H 0.124103 21 H 0.123619 22 H 0.129667 23 H 0.130018 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.409321 2 O -0.483204 3 C 0.183343 4 C 1.185939 5 C -0.461104 6 C 0.017797 7 C 0.280585 8 C -0.020876 9 C -0.458357 12 N -0.036864 17 O -0.481324 18 C -0.135256 Electronic spatial extent (au): = 2854.3370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2950 Y= -2.5159 Z= 0.8555 Tot= 3.5113 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0150 YY= -71.8906 ZZ= -74.4433 XY= 2.9441 XZ= 4.5632 YZ= -0.8230 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.1013 YY= -6.7743 ZZ= -9.3270 XY= 2.9441 XZ= 4.5632 YZ= -0.8230 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.6681 YYY= -16.2760 ZZZ= 0.6281 XYY= 24.7057 XXY= -12.5547 XXZ= 23.0083 XZZ= -15.1778 YZZ= 2.0104 YYZ= 1.1077 XYZ= -3.7596 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2553.4874 YYYY= -589.8703 ZZZZ= -96.5264 XXXY= -29.3616 XXXZ= 115.9158 YYYX= -6.5197 YYYZ= -2.4278 ZZZX= 3.5031 ZZZY= -0.5673 XXYY= -583.3526 XXZZ= -568.3385 YYZZ= -119.5831 XXYZ= -18.1620 YYXZ= 6.2548 ZZXY= -2.1612 N-N= 6.630533707861D+02 E-N=-2.621089938465D+03 KE= 5.527491036257D+02 1\1\GINC-COMPUTE-0-13\SP\RB3LYP\6-311+G(2d,p)\C9H11N1O2\ZDANOVSKAIA\25 -May-2017\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\1. Ethyl-4- aminobenzoate\\0,1\C\O,1,1.44422996\C,2,1.353901196,1,115.933332\C,3,1 .479647485,2,112.6877028,1,-179.951878,0\C,4,1.398617128,3,118.516761, 2,179.8405366,0\C,5,1.381663507,4,120.99466,3,179.9025609,0\C,6,1.4033 12775,5,120.4661893,4,-0.08898434,0\C,7,1.402671927,6,118.599993,5,0.1 5843316,0\C,4,1.398682651,5,118.5410158,6,-0.00748821,0\H,9,1.08159262 8,4,119.4950611,5,179.9503833,0\H,8,1.084663838,9,119.9171838,4,-179.7 594469,0\N,7,1.387417707,6,120.6671215,5,177.4553975,0\H,12,1.00866372 4,7,116.4019267,6,159.7529443,0\H,12,1.00870882,7,116.375901,6,22.6729 7395,0\H,6,1.084602337,7,119.531376,8,-179.6815088,0\H,5,1.082560551,6 ,120.4608012,7,179.8316261,0\O,3,1.211885081,4,124.5737049,5,-0.136322 94,0\C,1,1.513374295,2,107.709131,3,179.8829073,0\H,18,1.092437652,1,1 09.635506,2,179.9862715,0\H,18,1.091668162,1,111.0992828,2,-60.4314646 1,0\H,18,1.091677667,1,111.1039853,2,60.40081378,0\H,1,1.091474753,2,1 08.6897709,3,-58.56389035,0\H,1,1.091435765,2,108.6900919,3,58.3295269 7,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-554.9809193\RMSD=6.800e-09 \Dipole=-0.7634119,0.341075,1.0996546\Quadrupole=-3.245628,-6.9192076, 10.1648356,0.1616645,5.6680441,3.4690261\PG=C01 [X(C9H11N1O2)]\\@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 37 minutes 51.2 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Thu May 25 10:30:41 2017.