Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385059/Gau-38415.inp" -scrdir="/scratch/webmo-1704971/385059/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 38417. 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 15-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB -------------------------- #N B3LYP/6-311+G(2d,p) NMR -------------------------- 1/38=1,172=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; -------------------------------------------------------------- C11H12O3 nucleophilic acyl substitution product C1 conformer 1 -------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 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 H 6 B10 5 A9 4 D8 0 O 5 B11 6 A10 7 D9 0 C 12 B12 5 A11 6 D10 0 C 13 B13 12 A12 5 D11 0 C 14 B14 13 A13 12 D12 0 H 15 B15 14 A14 13 D13 0 H 15 B16 14 A15 13 D14 0 H 15 B17 14 A16 13 D15 0 H 14 B18 15 A17 16 D16 0 H 14 B19 15 A18 16 D17 0 O 13 B20 14 A19 15 D18 0 H 4 B21 5 A20 6 D19 0 O 2 B22 1 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.51506 B2 1.50014 B3 1.39827 B4 1.381 B5 1.39103 B6 1.38862 B7 1.39674 B8 1.08182 B9 1.08304 B10 1.08129 B11 1.39566 B12 1.37255 B13 1.50972 B14 1.5241 B15 1.09142 B16 1.09072 B17 1.09051 B18 1.0943 B19 1.09426 B20 1.19902 B21 1.08185 B22 1.21529 B23 1.08772 B24 1.09299 B25 1.09311 A1 118.92224 A2 118.02871 A3 119.84575 A4 121.24486 A5 118.9525 A6 119.2431 A7 120.52008 A8 119.9684 A9 120.16046 A10 121.33646 A11 119.46564 A12 109.83093 A13 113.26506 A14 110.16295 A15 111.22532 A16 111.15898 A17 111.4593 A18 111.59888 A19 126.43942 A20 120.67721 A21 120.57021 A22 108.70959 A23 110.93231 A24 110.89229 D1 178.96705 D2 179.86432 D3 -0.11956 D4 0.32771 D5 -0.18013 D6 -179.88292 D7 179.92966 D8 179.9239 D9 176.26353 D10 60.91354 D11 179.10691 D12 179.0457 D13 179.66465 D14 -60.21036 D15 59.54505 D16 58.58792 D17 -58.94357 D18 -1.22446 D19 179.56749 D20 179.95533 D21 -179.53437 D22 -59.13009 D23 60.16692 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.515061 3 6 0 1.313041 0.000000 2.240563 4 6 0 1.291332 0.022251 3.638489 5 6 0 2.478283 0.020204 4.344403 6 6 0 3.706160 -0.006177 3.691266 7 6 0 3.728828 -0.023851 2.302949 8 6 0 2.542176 -0.020237 1.577476 9 1 0 2.583089 -0.035729 0.496543 10 1 0 4.679696 -0.040719 1.784730 11 1 0 4.624903 -0.006102 4.261442 12 8 0 2.395137 -0.038879 5.736335 13 6 0 2.981641 0.946833 6.490179 14 6 0 2.741705 0.681105 7.956832 15 6 0 3.381897 1.720346 8.869528 16 1 0 3.172648 1.483511 9.914193 17 1 0 4.463844 1.751125 8.734976 18 1 0 2.996795 2.718850 8.660015 19 1 0 1.658629 0.631096 8.104955 20 1 0 3.110997 -0.326206 8.172136 21 8 0 3.584429 1.872238 6.023359 22 1 0 0.341385 0.035849 4.155989 23 8 0 -1.046374 0.000816 2.133151 24 1 0 -1.030206 0.008372 -0.348909 25 1 0 0.523791 0.876235 -0.390486 26 1 0 0.508040 -0.885901 -0.389815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515061 0.000000 3 C 2.596959 1.500143 0.000000 4 C 3.860911 2.485353 1.398271 0.000000 5 C 5.001613 3.761313 2.405066 1.381003 0.000000 6 C 5.230785 4.297852 2.798500 2.415572 1.391031 7 C 4.382727 3.811233 2.416711 2.779780 2.394439 8 C 2.991906 2.543023 1.396735 2.411263 2.767960 9 H 2.630623 2.776869 2.157754 3.397619 3.849693 10 H 5.008640 4.687636 3.397618 3.862822 3.376663 11 H 6.288852 5.378883 3.879745 3.391396 2.148384 12 O 6.216408 4.853591 3.659626 2.371303 1.395664 13 C 7.204797 5.876945 4.662613 3.441530 2.390892 14 C 8.443461 7.034008 5.931334 4.602799 3.681824 15 C 9.647038 8.275567 7.154225 5.883686 4.917698 16 H 10.514643 9.100106 8.033900 6.712607 5.800515 17 H 9.964544 8.667152 7.427745 6.247241 5.120124 18 H 9.558702 8.211170 7.171927 5.949452 5.116254 19 H 8.296965 6.824664 5.908368 4.522712 3.897021 20 H 8.750344 7.355363 6.206659 4.897608 3.895108 21 O 7.254948 6.056250 4.793123 3.790561 2.733584 22 H 4.170141 2.663144 2.148082 1.081846 2.145245 23 O 2.375970 1.215292 2.361859 2.780535 4.160916 24 H 1.087719 2.129737 3.492312 4.614009 5.859762 25 H 1.092989 2.161771 2.883249 4.189397 5.193458 26 H 1.093106 2.161360 2.889937 4.203037 5.207274 6 7 8 9 10 6 C 0.000000 7 C 1.388615 0.000000 8 C 2.413124 1.390851 0.000000 9 H 3.386505 2.139149 1.081817 0.000000 10 H 2.140991 1.083044 2.147642 2.460734 0.000000 11 H 1.081290 2.153825 3.397297 4.283030 2.477559 12 O 2.429436 3.683354 4.161499 5.243162 4.564470 13 C 3.044186 4.362730 5.026232 6.086702 5.099010 14 C 4.426916 5.782541 6.420894 7.496327 6.509354 15 C 5.468128 6.803128 7.543791 8.592366 7.414849 16 H 6.420952 7.778980 8.494681 9.557604 8.407297 17 H 5.394553 6.712805 7.619733 8.637236 7.180752 18 H 5.711168 6.962081 7.607341 8.625609 7.597165 19 H 4.907051 6.194995 6.619130 7.693323 7.037288 20 H 4.531538 5.909357 6.626214 7.699207 6.583409 21 O 2.996985 4.178212 4.943039 5.932008 4.777550 22 H 3.396976 3.861618 3.390481 4.292075 4.944661 23 O 5.001436 4.778284 3.631379 3.981560 5.736811 24 H 6.225463 5.448100 4.058780 3.711150 6.095720 25 H 5.250412 4.282173 2.958110 2.420580 4.779531 26 H 5.259003 4.285742 2.959277 2.411276 4.779717 11 12 13 14 15 11 H 0.000000 12 O 2.673619 0.000000 13 C 2.928424 1.372551 0.000000 14 C 4.204117 2.359893 1.509719 0.000000 15 C 5.075445 3.726320 2.533738 1.524100 0.000000 16 H 6.023420 4.514055 3.471078 2.158895 1.091423 17 H 4.808980 4.059003 2.807654 2.171684 1.090716 18 H 5.424348 4.063861 2.801511 2.170700 1.090508 19 H 4.896672 2.569372 2.111292 1.094301 2.177313 20 H 4.205699 2.555023 2.113372 1.094262 2.179018 21 O 2.777607 2.269177 1.199020 2.422251 2.857405 22 H 4.285021 2.592484 3.639956 4.541398 5.856593 23 O 6.057480 4.982822 6.008623 6.980516 8.242885 24 H 7.296287 6.983223 7.984281 9.146869 10.362291 25 H 6.264030 6.471268 7.306816 8.639152 9.727751 26 H 6.273500 6.465933 7.537369 8.781303 10.039273 16 17 18 19 20 16 H 0.000000 17 H 1.769000 0.000000 18 H 1.769166 1.759074 0.000000 19 H 2.508427 3.085551 2.541161 0.000000 20 H 2.512696 2.542103 3.086006 1.740780 0.000000 21 O 3.931827 2.853227 2.830905 3.095510 3.110392 22 H 6.577894 6.395620 5.876729 4.205208 4.891959 23 O 8.974584 8.775545 8.144624 6.586102 7.338939 24 H 11.187997 10.758194 10.233482 8.892999 9.479964 25 H 10.657000 9.978151 9.561515 8.574408 9.025409 26 H 10.903524 10.289028 10.054231 8.705530 8.966362 21 22 23 24 25 21 O 0.000000 22 H 4.168540 0.000000 23 O 6.330899 2.453361 0.000000 24 H 8.085460 4.709154 2.482124 0.000000 25 H 7.176137 4.627090 3.098471 1.780399 0.000000 26 H 7.628913 4.641308 3.093190 1.779775 1.762206 26 26 H 0.000000 Stoichiometry C11H12O3 Framework group C1[X(C11H12O3)] Deg. of freedom 72 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 -4.600161 -0.365346 0.386448 2 6 0 -3.221522 -0.932395 0.115859 3 6 0 -2.066839 0.012089 -0.042528 4 6 0 -0.799100 -0.532276 -0.269833 5 6 0 0.289916 0.302863 -0.423968 6 6 0 0.153444 1.685714 -0.360212 7 6 0 -1.104396 2.227155 -0.130142 8 6 0 -2.210825 1.399539 0.029021 9 1 0 -3.181708 1.842727 0.205938 10 1 0 -1.220772 3.302518 -0.075047 11 1 0 1.018302 2.323166 -0.482132 12 8 0 1.514942 -0.292310 -0.728860 13 6 0 2.592927 -0.077907 0.093256 14 6 0 3.791020 -0.836478 -0.424813 15 6 0 5.043066 -0.634339 0.420410 16 1 0 5.873742 -1.207918 0.005455 17 1 0 5.333448 0.416568 0.450975 18 1 0 4.880741 -0.959795 1.448484 19 1 0 3.509223 -1.892600 -0.476694 20 1 0 3.951132 -0.527414 -1.462239 21 8 0 2.555824 0.611294 1.073702 22 1 0 -0.683598 -1.606363 -0.328037 23 8 0 -3.053023 -2.132828 0.029232 24 1 0 -5.304188 -1.189239 0.479605 25 1 0 -4.606092 0.224450 1.306627 26 1 0 -4.917348 0.292952 -0.426520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6704460 0.3140813 0.2775347 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 478 symmetry adapted cartesian basis functions of A symmetry. There are 450 symmetry adapted basis functions of A symmetry. 450 basis functions, 684 primitive gaussians, 478 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 835.7810102261 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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= 450 RedAO= T EigKep= 1.35D-06 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 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) = -652.287869690 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 450 NBasis= 450 NAE= 51 NBE= 51 NFC= 0 NFV= 0 NROrb= 450 NOA= 51 NOB= 51 NVA= 399 NVB= 399 **** Warning!!: The largest alpha MO coefficient is 0.18933865D+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= 26 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= 6.78D-13 3.33D-08 XBig12= 1.92D+02 3.23D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.78D-13 3.33D-08 XBig12= 4.76D-01 3.14D-01. 3 vectors produced by pass 2 Test12= 6.78D-13 3.33D-08 XBig12= 4.73D-03 3.91D-02. 3 vectors produced by pass 3 Test12= 6.78D-13 3.33D-08 XBig12= 2.01D-05 1.38D-03. 3 vectors produced by pass 4 Test12= 6.78D-13 3.33D-08 XBig12= 6.76D-08 7.70D-05. 3 vectors produced by pass 5 Test12= 6.78D-13 3.33D-08 XBig12= 1.66D-10 2.81D-06. 3 vectors produced by pass 6 Test12= 6.78D-13 3.33D-08 XBig12= 4.68D-13 1.85D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-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 = 155.6088 Anisotropy = 44.8994 XX= 182.9840 YX= -4.2055 ZX= -7.6365 XY= -9.7411 YY= 140.4360 ZY= 1.8440 XZ= -7.8051 YZ= 0.3904 ZZ= 143.4065 Eigenvalues: 139.3175 141.9673 185.5417 2 C Isotropic = -18.2268 Anisotropy = 166.4199 XX= -93.0033 YX= -21.4590 ZX= 31.8100 XY= -19.1056 YY= -48.4139 ZY= -3.2862 XZ= 32.7208 YZ= -4.1508 ZZ= 86.7368 Eigenvalues: -105.2353 -42.1649 92.7198 3 C Isotropic = 39.5278 Anisotropy = 171.6067 XX= -17.8440 YX= -32.1412 ZX= 27.4992 XY= -31.1703 YY= -12.9872 ZY= -0.9725 XZ= 27.9845 YZ= 6.2875 ZZ= 149.4145 Eigenvalues: -49.6853 14.3364 153.9322 4 C Isotropic = 57.5578 Anisotropy = 170.2750 XX= 32.6608 YX= 10.0475 ZX= 23.2010 XY= 19.3370 YY= -27.5765 ZY= -10.7087 XZ= 20.3861 YZ= -0.4372 ZZ= 167.5892 Eigenvalues: -31.5216 33.1206 171.0745 5 C Isotropic = 23.8382 Anisotropy = 119.4313 XX= -46.7908 YX= 41.2295 ZX= 26.6456 XY= 38.9439 YY= 20.6093 ZY= -12.6325 XZ= 26.2005 YZ= -19.4161 ZZ= 97.6960 Eigenvalues: -71.0560 39.1115 103.4590 6 C Isotropic = 49.6595 Anisotropy = 172.5634 XX= -12.6116 YX= -35.9026 ZX= 29.3318 XY= -37.5478 YY= 3.1900 ZY= -1.4299 XZ= 36.2878 YZ= 3.1056 ZZ= 158.4001 Eigenvalues: -45.6861 29.9628 164.7018 7 C Isotropic = 50.7051 Anisotropy = 179.9697 XX= 42.0486 YX= 8.0861 ZX= 22.1723 XY= 9.1217 YY= -56.3230 ZY= -8.7955 XZ= 23.7909 YZ= -7.3751 ZZ= 166.3897 Eigenvalues: -57.5303 38.9608 170.6849 8 C Isotropic = 52.4035 Anisotropy = 178.5441 XX= -29.4904 YX= 34.8352 ZX= 34.8048 XY= 18.0318 YY= 21.4043 ZY= -7.9081 XZ= 34.5551 YZ= -10.6061 ZZ= 165.2967 Eigenvalues: -46.7008 32.4785 171.4329 9 H Isotropic = 24.0142 Anisotropy = 7.6810 XX= 24.9729 YX= 3.9868 ZX= -0.5947 XY= 2.4328 YY= 26.5905 ZY= -0.1620 XZ= -0.6044 YZ= -0.4485 ZZ= 20.4791 Eigenvalues: 20.3972 22.5105 29.1348 10 H Isotropic = 24.3316 Anisotropy = 5.4593 XX= 27.8218 YX= 0.3493 ZX= -1.0580 XY= 0.0841 YY= 24.0944 ZY= 0.1044 XZ= -0.8916 YZ= -0.0137 ZZ= 21.0785 Eigenvalues: 20.9386 24.0850 27.9711 11 H Isotropic = 24.3396 Anisotropy = 8.3887 XX= 25.0948 YX= -3.4466 ZX= -0.0730 XY= -3.8531 YY= 27.1471 ZY= -0.0504 XZ= 0.4290 YZ= -0.7488 ZZ= 20.7771 Eigenvalues: 20.7510 22.3358 29.9321 12 O Isotropic = 73.4205 Anisotropy = 168.5298 XX= 109.2922 YX= 8.6447 ZX= 5.6766 XY= 81.2138 YY= 30.5151 ZY= -70.8868 XZ= 163.1520 YZ= -107.4285 ZZ= 80.4541 Eigenvalues: -78.7490 113.2368 185.7737 13 C Isotropic = 3.7383 Anisotropy = 83.4053 XX= -85.8410 YX= 25.7025 ZX= -32.5633 XY= 3.9581 YY= 57.8144 ZY= 0.8702 XZ= -58.7903 YZ= 7.9259 ZZ= 39.2414 Eigenvalues: -102.2390 54.1120 59.3418 14 C Isotropic = 152.3042 Anisotropy = 38.5790 XX= 174.6208 YX= -7.7561 ZX= 6.5340 XY= -14.4512 YY= 141.6918 ZY= 2.9695 XZ= -2.7504 YZ= 5.5941 ZZ= 140.6000 Eigenvalues: 134.6578 144.2313 178.0235 15 C Isotropic = 173.5833 Anisotropy = 13.8641 XX= 180.4493 YX= -0.9052 ZX= 4.7412 XY= -0.6219 YY= 168.6660 ZY= 2.6805 XZ= 5.5514 YZ= 2.2683 ZZ= 171.6346 Eigenvalues: 166.3777 171.5461 182.8260 16 H Isotropic = 31.0218 Anisotropy = 9.9530 XX= 35.8194 YX= -3.7763 ZX= -1.2211 XY= -3.5312 YY= 29.1450 ZY= 1.5483 XZ= -0.6888 YZ= 1.3791 ZZ= 28.1010 Eigenvalues: 26.7456 28.6626 37.6571 17 H Isotropic = 30.7140 Anisotropy = 8.3747 XX= 31.3029 YX= 3.5946 ZX= 1.4255 XY= 3.0120 YY= 33.8040 ZY= 0.7322 XZ= 0.7841 YZ= 1.1406 ZZ= 27.0350 Eigenvalues: 26.7624 29.0824 36.2971 18 H Isotropic = 30.6895 Anisotropy = 8.0150 XX= 29.3519 YX= -0.2400 ZX= 1.7336 XY= -1.0321 YY= 27.8243 ZY= -2.4367 XZ= 1.3216 YZ= -2.3505 ZZ= 34.8925 Eigenvalues: 27.0769 28.9588 36.0329 19 H Isotropic = 29.2746 Anisotropy = 6.5135 XX= 30.4707 YX= 1.2230 ZX= 1.4888 XY= 1.3059 YY= 32.3955 ZY= 1.9228 XZ= 2.1749 YZ= 1.2591 ZZ= 24.9577 Eigenvalues: 24.2317 29.9753 33.6169 20 H Isotropic = 29.3041 Anisotropy = 5.1911 XX= 30.0750 YX= -0.6461 ZX= 0.2100 XY= -0.2602 YY= 25.2350 ZY= -1.0421 XZ= 0.4189 YZ= -0.7880 ZZ= 32.6023 Eigenvalues: 25.0890 30.0585 32.7648 21 O Isotropic = -93.3124 Anisotropy = 615.1809 XX= -216.4728 YX= 61.1883 ZX= -173.9341 XY= 88.1976 YY= 80.9087 ZY= -285.9255 XZ= -125.7995 YZ= -286.8221 ZZ= -144.3730 Eigenvalues: -387.6150 -209.1304 316.8082 22 H Isotropic = 23.7296 Anisotropy = 8.4488 XX= 28.6078 YX= 1.8484 ZX= -1.2285 XY= 1.9390 YY= 23.0995 ZY= 0.2043 XZ= -1.5557 YZ= 0.1406 ZZ= 19.4817 Eigenvalues: 19.2166 22.6100 29.3622 23 O Isotropic = -297.5337 Anisotropy = 969.0511 XX= -355.2992 YX= -10.8830 ZX= 123.5956 XY= 39.7650 YY= -860.5252 ZY= -64.3640 XZ= 126.5514 YZ= -62.2051 ZZ= 323.2233 Eigenvalues: -864.7936 -376.3079 348.5004 24 H Isotropic = 29.7444 Anisotropy = 6.2495 XX= 31.8968 YX= 4.2941 ZX= -0.7841 XY= 0.4615 YY= 30.8735 ZY= 0.1341 XZ= -0.9861 YZ= -0.5906 ZZ= 26.4628 Eigenvalues: 26.3161 29.0063 33.9107 25 H Isotropic = 29.1829 Anisotropy = 4.5018 XX= 29.1232 YX= -0.0741 ZX= -2.0713 XY= 1.6291 YY= 29.1022 ZY= 1.4881 XZ= -2.8502 YZ= 2.9530 ZZ= 29.3232 Eigenvalues: 25.4799 29.8846 32.1841 26 H Isotropic = 29.2071 Anisotropy = 4.6331 XX= 30.7347 YX= -1.2283 ZX= 1.5433 XY= 0.7714 YY= 29.5108 ZY= -1.7829 XZ= 2.4667 YZ= -2.7107 ZZ= 27.3759 Eigenvalues: 25.4594 29.8661 32.2959 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18649 -19.12706 -19.11759 -10.31574 -10.26983 Alpha occ. eigenvalues -- -10.25159 -10.19867 -10.19664 -10.19600 -10.19556 Alpha occ. eigenvalues -- -10.19444 -10.19068 -10.17973 -10.17092 -1.12552 Alpha occ. eigenvalues -- -1.05217 -1.04458 -0.88236 -0.80721 -0.78656 Alpha occ. eigenvalues -- -0.77151 -0.74490 -0.68916 -0.65231 -0.62759 Alpha occ. eigenvalues -- -0.60074 -0.53808 -0.52741 -0.51495 -0.50644 Alpha occ. eigenvalues -- -0.49459 -0.48055 -0.47256 -0.45575 -0.45192 Alpha occ. eigenvalues -- -0.43847 -0.43476 -0.41626 -0.40582 -0.40062 Alpha occ. eigenvalues -- -0.39181 -0.38651 -0.38099 -0.37350 -0.36378 Alpha occ. eigenvalues -- -0.36297 -0.33579 -0.29774 -0.27450 -0.26680 Alpha occ. eigenvalues -- -0.26414 Alpha virt. eigenvalues -- -0.07332 -0.03198 -0.00847 -0.00548 0.00105 Alpha virt. eigenvalues -- 0.01544 0.01952 0.02522 0.03222 0.03386 Alpha virt. eigenvalues -- 0.04078 0.04403 0.04689 0.05560 0.06170 Alpha virt. eigenvalues -- 0.06548 0.06836 0.07531 0.08160 0.08506 Alpha virt. eigenvalues -- 0.08620 0.09002 0.10249 0.10611 0.10831 Alpha virt. eigenvalues -- 0.11126 0.12145 0.12939 0.13204 0.13537 Alpha virt. eigenvalues -- 0.13934 0.14002 0.15032 0.15059 0.16097 Alpha virt. eigenvalues -- 0.16534 0.16676 0.16944 0.17435 0.17549 Alpha virt. eigenvalues -- 0.17860 0.19395 0.19640 0.20281 0.20781 Alpha virt. eigenvalues -- 0.21026 0.21092 0.21363 0.21925 0.21950 Alpha virt. eigenvalues -- 0.22070 0.22859 0.23754 0.23889 0.24084 Alpha virt. eigenvalues -- 0.24593 0.25379 0.25813 0.26467 0.26490 Alpha virt. eigenvalues -- 0.27049 0.27264 0.28275 0.28939 0.29467 Alpha virt. eigenvalues -- 0.29822 0.30154 0.30347 0.31318 0.31516 Alpha virt. eigenvalues -- 0.31920 0.32877 0.33020 0.33512 0.35171 Alpha virt. eigenvalues -- 0.35537 0.37041 0.37318 0.37670 0.38566 Alpha virt. eigenvalues -- 0.39811 0.41049 0.41372 0.42019 0.43339 Alpha virt. eigenvalues -- 0.45377 0.46311 0.46515 0.47412 0.49047 Alpha virt. eigenvalues -- 0.49575 0.49825 0.50512 0.50692 0.51905 Alpha virt. eigenvalues -- 0.52696 0.53540 0.54046 0.54384 0.55474 Alpha virt. eigenvalues -- 0.55943 0.56181 0.57964 0.58413 0.59273 Alpha virt. eigenvalues -- 0.59811 0.60289 0.61793 0.61825 0.62782 Alpha virt. eigenvalues -- 0.63044 0.63544 0.64015 0.65388 0.66508 Alpha virt. eigenvalues -- 0.66632 0.67405 0.68198 0.68271 0.68767 Alpha virt. eigenvalues -- 0.69535 0.69967 0.70397 0.70914 0.72243 Alpha virt. eigenvalues -- 0.72367 0.73430 0.74509 0.74802 0.76301 Alpha virt. eigenvalues -- 0.76605 0.77870 0.78827 0.79884 0.80647 Alpha virt. eigenvalues -- 0.82060 0.82853 0.83724 0.84068 0.84682 Alpha virt. eigenvalues -- 0.85037 0.85989 0.86522 0.88324 0.90461 Alpha virt. eigenvalues -- 0.90846 0.93250 0.94126 0.94704 0.96445 Alpha virt. eigenvalues -- 0.99216 1.00132 1.00907 1.03010 1.03594 Alpha virt. eigenvalues -- 1.03753 1.06194 1.07414 1.09364 1.09853 Alpha virt. eigenvalues -- 1.10864 1.11840 1.12133 1.13303 1.13804 Alpha virt. eigenvalues -- 1.14721 1.14885 1.16147 1.17038 1.17716 Alpha virt. eigenvalues -- 1.18253 1.20145 1.20825 1.21757 1.21954 Alpha virt. eigenvalues -- 1.22380 1.23497 1.26881 1.27399 1.28771 Alpha virt. eigenvalues -- 1.29951 1.30768 1.31897 1.32250 1.33244 Alpha virt. eigenvalues -- 1.33815 1.34585 1.35569 1.36344 1.37472 Alpha virt. eigenvalues -- 1.38278 1.41525 1.44166 1.46165 1.46231 Alpha virt. eigenvalues -- 1.47085 1.49769 1.51035 1.52276 1.56255 Alpha virt. eigenvalues -- 1.57073 1.60776 1.62126 1.64019 1.65092 Alpha virt. eigenvalues -- 1.67616 1.68103 1.69020 1.70619 1.72321 Alpha virt. eigenvalues -- 1.72597 1.73475 1.74645 1.76847 1.77393 Alpha virt. eigenvalues -- 1.79952 1.80753 1.82162 1.84921 1.87983 Alpha virt. eigenvalues -- 1.90991 1.92148 1.92836 1.94519 1.96947 Alpha virt. eigenvalues -- 2.00763 2.01065 2.01491 2.04403 2.07478 Alpha virt. eigenvalues -- 2.09631 2.14975 2.15663 2.17363 2.20702 Alpha virt. eigenvalues -- 2.21746 2.23866 2.24944 2.26474 2.29375 Alpha virt. eigenvalues -- 2.30394 2.31699 2.34178 2.34667 2.36868 Alpha virt. eigenvalues -- 2.37263 2.40667 2.42688 2.42792 2.43543 Alpha virt. eigenvalues -- 2.48310 2.50324 2.56774 2.57507 2.58793 Alpha virt. eigenvalues -- 2.62110 2.63034 2.63949 2.64311 2.65351 Alpha virt. eigenvalues -- 2.65920 2.67805 2.68709 2.72208 2.75517 Alpha virt. eigenvalues -- 2.76341 2.78076 2.79565 2.80535 2.81526 Alpha virt. eigenvalues -- 2.82617 2.85149 2.86220 2.87365 2.91221 Alpha virt. eigenvalues -- 2.93094 2.95075 2.95485 2.96307 2.99561 Alpha virt. eigenvalues -- 3.04113 3.06948 3.09745 3.11899 3.13031 Alpha virt. eigenvalues -- 3.14939 3.18291 3.21318 3.21539 3.22990 Alpha virt. eigenvalues -- 3.25061 3.26904 3.27250 3.27934 3.29045 Alpha virt. eigenvalues -- 3.29860 3.30977 3.33388 3.34095 3.35556 Alpha virt. eigenvalues -- 3.35857 3.36385 3.36945 3.40343 3.40990 Alpha virt. eigenvalues -- 3.42534 3.43515 3.45500 3.45953 3.46454 Alpha virt. eigenvalues -- 3.47203 3.48615 3.50424 3.51712 3.53391 Alpha virt. eigenvalues -- 3.53610 3.56141 3.57274 3.57516 3.59859 Alpha virt. eigenvalues -- 3.60160 3.60534 3.61576 3.62861 3.65252 Alpha virt. eigenvalues -- 3.65539 3.68289 3.68748 3.69935 3.70174 Alpha virt. eigenvalues -- 3.74097 3.75905 3.78568 3.79216 3.79707 Alpha virt. eigenvalues -- 3.81963 3.85859 3.90693 3.91491 3.92896 Alpha virt. eigenvalues -- 3.97635 3.99825 4.04222 4.06031 4.10527 Alpha virt. eigenvalues -- 4.11975 4.19110 4.20433 4.22355 4.22775 Alpha virt. eigenvalues -- 4.23901 4.29697 4.36256 4.38260 4.47333 Alpha virt. eigenvalues -- 4.52808 4.57766 4.65320 4.80133 4.90433 Alpha virt. eigenvalues -- 5.07704 5.08758 5.15022 5.28128 5.33136 Alpha virt. eigenvalues -- 5.39666 5.48817 5.86696 6.05290 6.11433 Alpha virt. eigenvalues -- 6.79618 6.81516 6.86736 6.88170 6.98555 Alpha virt. eigenvalues -- 7.00587 7.04260 7.05023 7.17593 7.22389 Alpha virt. eigenvalues -- 7.24954 7.26265 7.29755 7.42442 7.51540 Alpha virt. eigenvalues -- 23.67155 23.91030 23.93664 23.99695 24.02276 Alpha virt. eigenvalues -- 24.03851 24.07610 24.13560 24.15441 24.18816 Alpha virt. eigenvalues -- 24.19524 50.00862 50.02322 50.04981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.788516 -0.686261 0.459094 -0.438190 0.192365 -0.030581 2 C -0.686261 7.215482 -1.755696 1.608418 -1.088846 -0.075502 3 C 0.459094 -1.755696 7.938998 -1.128413 0.545907 -0.571315 4 C -0.438190 1.608418 -1.128413 18.147216 -5.129847 -3.849187 5 C 0.192365 -1.088846 0.545907 -5.129847 11.354250 -0.263107 6 C -0.030581 -0.075502 -0.571315 -3.849187 -0.263107 9.293597 7 C -0.084356 0.315000 0.047599 0.039629 -0.014142 -0.339400 8 C 0.130880 -0.066190 -0.100120 -2.935331 -0.033096 0.957875 9 H -0.021505 0.021285 -0.104255 0.018655 0.006266 0.025911 10 H 0.002253 -0.003955 0.025330 -0.024242 0.020630 -0.068580 11 H 0.000192 0.002066 0.000690 0.020367 -0.143291 0.494501 12 O -0.003526 -0.007029 0.051479 -0.613832 0.653924 -0.012641 13 C 0.002922 -0.041980 -0.093201 -0.704171 0.053411 0.452947 14 C -0.000437 0.002749 -0.014176 0.187170 -0.117451 -0.098613 15 C 0.000067 -0.001107 -0.007147 -0.039826 -0.027350 0.014093 16 H -0.000000 0.000004 0.000134 0.000229 0.001737 -0.000563 17 H 0.000000 0.000005 -0.000025 0.002829 0.002496 -0.004364 18 H 0.000000 -0.000003 -0.000125 -0.001703 -0.001499 0.002911 19 H 0.000003 0.000118 0.002058 0.024407 -0.014336 -0.009670 20 H -0.000000 0.000041 -0.000859 -0.003050 0.000207 0.007601 21 O -0.000152 -0.001157 -0.019745 -0.074799 -0.019751 0.068639 22 H 0.006941 -0.024173 -0.049031 0.433229 -0.065678 0.024996 23 O 0.006225 0.147801 0.040330 -0.011584 0.152932 -0.020636 24 H 0.428260 -0.029172 -0.017574 0.002102 0.001141 -0.000132 25 H 0.386535 -0.018788 -0.010939 0.014256 -0.002774 0.001857 26 H 0.387215 -0.014384 -0.015739 0.009884 -0.003049 0.000332 7 8 9 10 11 12 1 C -0.084356 0.130880 -0.021505 0.002253 0.000192 -0.003526 2 C 0.315000 -0.066190 0.021285 -0.003955 0.002066 -0.007029 3 C 0.047599 -0.100120 -0.104255 0.025330 0.000690 0.051479 4 C 0.039629 -2.935331 0.018655 -0.024242 0.020367 -0.613832 5 C -0.014142 -0.033096 0.006266 0.020630 -0.143291 0.653924 6 C -0.339400 0.957875 0.025911 -0.068580 0.494501 -0.012641 7 C 6.750830 -0.708547 -0.012062 0.404233 -0.051283 -0.060373 8 C -0.708547 9.282895 0.393752 -0.018903 0.029093 -0.024961 9 H -0.012062 0.393752 0.582140 -0.005672 -0.000397 0.000242 10 H 0.404233 -0.018903 -0.005672 0.583585 -0.005625 -0.000605 11 H -0.051283 0.029093 -0.000397 -0.005625 0.561717 -0.001999 12 O -0.060373 -0.024961 0.000242 -0.000605 -0.001999 8.350253 13 C -0.017726 0.110571 0.000053 0.000285 0.001260 0.274711 14 C -0.008912 -0.008692 0.000028 -0.000147 -0.002550 -0.157363 15 C 0.004920 0.002922 0.000001 0.000006 -0.000548 0.000369 16 H -0.000112 -0.000014 0.000000 -0.000000 -0.000001 -0.000539 17 H -0.000455 -0.000023 -0.000000 -0.000000 0.000020 -0.000032 18 H 0.000494 0.000012 -0.000000 0.000000 0.000000 0.000118 19 H -0.000979 0.000248 -0.000000 -0.000000 0.000026 0.005291 20 H 0.000455 -0.000094 -0.000000 0.000000 -0.000021 0.003708 21 O -0.000270 0.011007 0.000017 -0.000020 -0.008005 -0.083845 22 H -0.009327 0.024489 -0.000377 0.000106 -0.000257 0.002603 23 O 0.000328 -0.147899 0.000363 0.000015 0.000005 -0.000716 24 H 0.000637 -0.005117 0.000136 -0.000002 -0.000000 0.000000 25 H 0.007187 -0.011849 -0.000852 -0.000002 0.000000 0.000011 26 H 0.013858 -0.013026 -0.000825 -0.000007 0.000000 -0.000003 13 14 15 16 17 18 1 C 0.002922 -0.000437 0.000067 -0.000000 0.000000 0.000000 2 C -0.041980 0.002749 -0.001107 0.000004 0.000005 -0.000003 3 C -0.093201 -0.014176 -0.007147 0.000134 -0.000025 -0.000125 4 C -0.704171 0.187170 -0.039826 0.000229 0.002829 -0.001703 5 C 0.053411 -0.117451 -0.027350 0.001737 0.002496 -0.001499 6 C 0.452947 -0.098613 0.014093 -0.000563 -0.004364 0.002911 7 C -0.017726 -0.008912 0.004920 -0.000112 -0.000455 0.000494 8 C 0.110571 -0.008692 0.002922 -0.000014 -0.000023 0.000012 9 H 0.000053 0.000028 0.000001 0.000000 -0.000000 -0.000000 10 H 0.000285 -0.000147 0.000006 -0.000000 -0.000000 0.000000 11 H 0.001260 -0.002550 -0.000548 -0.000001 0.000020 0.000000 12 O 0.274711 -0.157363 0.000369 -0.000539 -0.000032 0.000118 13 C 5.180116 0.121972 0.019613 0.019795 -0.005283 -0.001587 14 C 0.121972 5.170522 0.228849 -0.040284 -0.048264 -0.054749 15 C 0.019613 0.228849 5.134961 0.393656 0.429855 0.432562 16 H 0.019795 -0.040284 0.393656 0.573757 -0.029541 -0.028613 17 H -0.005283 -0.048264 0.429855 -0.029541 0.551922 -0.027964 18 H -0.001587 -0.054749 0.432562 -0.028613 -0.027964 0.544679 19 H -0.046871 0.430677 -0.039143 -0.004921 0.006791 -0.005255 20 H -0.027223 0.409443 -0.038350 -0.004670 -0.005645 0.006728 21 O 0.428810 0.043992 -0.027078 0.001067 -0.002196 -0.001022 22 H 0.004210 -0.002374 0.000321 -0.000000 0.000000 0.000002 23 O 0.000445 0.000148 0.000016 0.000000 -0.000000 -0.000000 24 H -0.000005 -0.000001 -0.000000 -0.000000 0.000000 -0.000000 25 H 0.000098 0.000001 0.000000 0.000000 -0.000000 0.000000 26 H -0.000096 -0.000001 -0.000000 0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C 0.000003 -0.000000 -0.000152 0.006941 0.006225 0.428260 2 C 0.000118 0.000041 -0.001157 -0.024173 0.147801 -0.029172 3 C 0.002058 -0.000859 -0.019745 -0.049031 0.040330 -0.017574 4 C 0.024407 -0.003050 -0.074799 0.433229 -0.011584 0.002102 5 C -0.014336 0.000207 -0.019751 -0.065678 0.152932 0.001141 6 C -0.009670 0.007601 0.068639 0.024996 -0.020636 -0.000132 7 C -0.000979 0.000455 -0.000270 -0.009327 0.000328 0.000637 8 C 0.000248 -0.000094 0.011007 0.024489 -0.147899 -0.005117 9 H -0.000000 -0.000000 0.000017 -0.000377 0.000363 0.000136 10 H -0.000000 0.000000 -0.000020 0.000106 0.000015 -0.000002 11 H 0.000026 -0.000021 -0.008005 -0.000257 0.000005 -0.000000 12 O 0.005291 0.003708 -0.083845 0.002603 -0.000716 0.000000 13 C -0.046871 -0.027223 0.428810 0.004210 0.000445 -0.000005 14 C 0.430677 0.409443 0.043992 -0.002374 0.000148 -0.000001 15 C -0.039143 -0.038350 -0.027078 0.000321 0.000016 -0.000000 16 H -0.004921 -0.004670 0.001067 -0.000000 0.000000 -0.000000 17 H 0.006791 -0.005645 -0.002196 0.000000 -0.000000 0.000000 18 H -0.005255 0.006728 -0.001022 0.000002 -0.000000 -0.000000 19 H 0.555877 -0.034296 -0.002309 -0.000001 -0.000002 0.000000 20 H -0.034296 0.559131 -0.001449 0.000025 -0.000000 0.000000 21 O -0.002309 -0.001449 8.086914 -0.000301 0.000004 0.000000 22 H -0.000001 0.000025 -0.000301 0.511420 0.010235 -0.000030 23 O -0.000002 -0.000000 0.000004 0.010235 8.275834 0.003850 24 H 0.000000 0.000000 0.000000 -0.000030 0.003850 0.506639 25 H 0.000000 0.000000 -0.000000 -0.000003 0.002312 -0.021201 26 H 0.000000 -0.000000 0.000000 -0.000007 0.002308 -0.021420 25 26 1 C 0.386535 0.387215 2 C -0.018788 -0.014384 3 C -0.010939 -0.015739 4 C 0.014256 0.009884 5 C -0.002774 -0.003049 6 C 0.001857 0.000332 7 C 0.007187 0.013858 8 C -0.011849 -0.013026 9 H -0.000852 -0.000825 10 H -0.000002 -0.000007 11 H 0.000000 0.000000 12 O 0.000011 -0.000003 13 C 0.000098 -0.000096 14 C 0.000001 -0.000001 15 C 0.000000 -0.000000 16 H 0.000000 0.000000 17 H -0.000000 -0.000000 18 H 0.000000 0.000000 19 H 0.000000 0.000000 20 H 0.000000 -0.000000 21 O -0.000000 0.000000 22 H -0.000003 -0.000007 23 O 0.002312 0.002308 24 H -0.021201 -0.021420 25 H 0.546090 -0.033594 26 H -0.033594 0.547948 Mulliken charges: 1 1 C -0.526458 2 C 0.501274 3 C 0.776744 4 C 0.445785 5 C -0.061048 6 C -0.000968 7 C -0.277223 8 C -0.869883 9 H 0.097099 10 H 0.091319 11 H 0.104039 12 O -0.375248 13 C 0.266926 14 C -0.041536 15 C -0.481661 16 H 0.118880 17 H 0.129873 18 H 0.135012 19 H 0.132285 20 H 0.128318 21 O -0.398351 22 H 0.132982 23 O -0.462312 24 H 0.151889 25 H 0.141656 26 H 0.140607 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.092306 2 C 0.501274 3 C 0.776744 4 C 0.578767 5 C -0.061048 6 C 0.103071 7 C -0.185904 8 C -0.772784 12 O -0.375248 13 C 0.266926 14 C 0.219067 15 C -0.097896 21 O -0.398351 23 O -0.462312 Electronic spatial extent (au): = 3934.2360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3589 Y= 2.2329 Z= -1.1761 Tot= 2.5491 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.3676 YY= -84.1042 ZZ= -86.6257 XY= -13.0336 XZ= -6.3155 YZ= -2.0393 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.6649 YY= -4.0717 ZZ= -6.5932 XY= -13.0336 XZ= -6.3155 YZ= -2.0393 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9500 YYY= 23.9592 ZZZ= 0.9821 XYY= 25.7880 XXY= 10.5139 XXZ= -8.6526 XZZ= -2.3983 YZZ= -7.6157 YYZ= -1.0470 XYZ= -5.6877 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3988.4938 YYYY= -756.4922 ZZZZ= -209.7027 XXXY= -97.7140 XXXZ= -67.6495 YYYX= -54.0576 YYYZ= 3.3566 ZZZX= -7.8208 ZZZY= 1.3524 XXYY= -894.8762 XXZZ= -762.7267 YYZZ= -171.1397 XXYZ= -9.9459 YYXZ= -6.0539 ZZXY= 5.7703 N-N= 8.357810102261D+02 E-N=-3.193827055928D+03 KE= 6.496919944494D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\SP\RB3LYP\6-311+G(2d,p)\C11H12O3\ESSELMAN\15-May- 2026\0\\#N B3LYP/6-311+G(2d,p) NMR\\C11H12O3 nucleophilic acyl substit ution product C1 conformer 1\\0,1\C\C,1,1.515060549\C,2,1.500143093,1, 118.9222383\C,3,1.398271429,2,118.0287079,1,178.9670528,0\C,4,1.381003 474,3,119.8457519,2,179.8643164,0\C,5,1.391030669,4,121.2448617,3,-0.1 1956185,0\C,6,1.388615147,5,118.9525041,4,0.32771346,0\C,3,1.396735025 ,4,119.243103,5,-0.18012854,0\H,8,1.081817465,3,120.520081,4,-179.8829 179,0\H,7,1.08304405,8,119.9683982,3,179.9296622,0\H,6,1.081290386,5,1 20.1604609,4,179.9239016,0\O,5,1.395664262,6,121.336463,7,176.2635302, 0\C,12,1.372550554,5,119.4656368,6,60.91353547,0\C,13,1.509719274,12,1 09.8309293,5,179.1069091,0\C,14,1.524100155,13,113.2650632,12,179.0457 005,0\H,15,1.09142253,14,110.1629535,13,179.6646486,0\H,15,1.090716025 ,14,111.2253168,13,-60.21036017,0\H,15,1.090507755,14,111.1589805,13,5 9.54504969,0\H,14,1.094301086,15,111.4593005,16,58.58791583,0\H,14,1.0 94261904,15,111.5988801,16,-58.94357341,0\O,13,1.199020021,14,126.4394 231,15,-1.22445906,0\H,4,1.081846247,5,120.6772101,6,179.5674942,0\O,2 ,1.215292367,1,120.5702058,3,179.9553298,0\H,1,1.087718676,2,108.70959 37,3,-179.5343737,0\H,1,1.092988513,2,110.9323066,3,-59.13008873,0\H,1 ,1.093106042,2,110.89229,3,60.16692108,0\\Version=ES64L-G16RevC.01\Sta te=1-A\HF=-652.2878697\RMSD=5.603e-09\Dipole=0.8768962,-0.4721853,-0.1 176835\Quadrupole=-8.0944441,-5.8145195,13.9089636,-3.7329922,-2.40490 57,-0.40497\PG=C01 [X(C11H12O3)]\\@ The archive entry for this job was punched. THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 37 minutes 22.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 28.4 seconds. File lengths (MBytes): RWF= 117 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 09:30:06 2026.