Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385088/Gau-41474.inp" -scrdir="/scratch/webmo-1704971/385088/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 41475. 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; ------------------------------- C11H14O3 aldol addition product ------------------------------- 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 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 C 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 H 14 B14 13 A13 12 D12 0 H 14 B15 13 A14 12 D13 0 H 14 B16 13 A15 12 D14 0 O 13 B17 12 A16 11 D15 0 H 12 B18 11 A17 6 D16 0 H 12 B19 11 A18 6 D17 0 O 11 B20 12 A19 13 D18 0 H 21 B21 11 A20 12 D19 0 H 11 B22 12 A21 13 D20 0 H 5 B23 4 A22 3 D21 0 H 4 B24 3 A23 8 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.4192 B2 1.36553 B3 1.39347 B4 1.39454 B5 1.38941 B6 1.39832 B7 1.38407 B8 1.08304 B9 1.08244 B10 1.51227 B11 1.53917 B12 1.51851 B13 1.51096 B14 1.08837 B15 1.09293 B16 1.09456 B17 1.21604 B18 1.09733 B19 1.09493 B20 1.4224 B21 0.96887 B22 1.09824 B23 1.08549 B24 1.08092 B25 1.08799 B26 1.09444 B27 1.09456 A1 118.32471 A2 124.64096 A3 119.43109 A4 121.66481 A5 118.16777 A6 120.94207 A7 121.08196 A8 119.23229 A9 120.65898 A10 111.25124 A11 114.27596 A12 116.8655 A13 110.17781 A14 110.86962 A15 109.26417 A16 121.92075 A17 109.24931 A18 110.59611 A19 110.62208 A20 105.93305 A21 107.92693 A22 118.61753 A23 121.20485 A24 105.9277 A25 111.40274 A26 111.41887 D1 -0.2639 D2 179.72478 D3 0.42352 D4 -0.73384 D5 0.4733 D6 -179.4508 D7 -178.22785 D8 177.64387 D9 -89.53179 D10 177.67877 D11 -166.09535 D12 -169.17186 D13 -46.77633 D14 70.81274 D15 13.99559 D16 -61.8783 D17 54.2308 D18 -60.86646 D19 58.19697 D20 58.99008 D21 -178.97518 D22 -179.04455 D23 -179.95707 D24 -61.19812 D25 61.27691 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 1.419203 3 6 0 1.202035 0.000000 2.067101 4 6 0 2.443243 -0.005280 1.433745 5 6 0 3.605676 0.001137 2.204110 6 6 0 3.560373 0.003968 3.592777 7 6 0 2.306841 0.015985 4.212292 8 6 0 1.142872 0.015015 3.463403 9 1 0 0.170867 0.033197 3.940750 10 1 0 2.251509 0.047575 5.292856 11 6 0 4.834528 -0.042546 4.405999 12 6 0 5.257779 -1.493421 4.697308 13 6 0 6.562031 -1.621221 5.464422 14 6 0 7.199886 -2.990388 5.503444 15 1 0 8.011856 -3.005759 6.228021 16 1 0 6.460382 -3.757651 5.746200 17 1 0 7.596385 -3.232437 4.512354 18 8 0 7.074089 -0.671244 6.024855 19 1 0 4.476812 -1.985970 5.290286 20 1 0 5.333278 -2.066697 3.767504 21 8 0 4.639921 0.675551 5.618307 22 1 0 5.483007 0.628782 6.093408 23 1 0 5.634223 0.432043 3.821710 24 1 0 4.565366 0.013953 1.697045 25 1 0 2.521884 -0.001414 0.355694 26 1 0 -1.046216 0.000784 -0.298570 27 1 0 0.490918 0.892906 -0.399383 28 1 0 0.489690 -0.893581 -0.399714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419203 0.000000 3 C 2.391191 1.365526 0.000000 4 C 2.832859 2.443292 1.393472 0.000000 5 C 4.225991 3.690119 2.407543 1.394544 0.000000 6 C 5.058094 4.171414 2.808818 2.430943 1.389408 7 C 4.802622 3.622584 2.413026 2.781974 2.391650 8 C 3.647128 2.342036 1.397635 2.410578 2.766119 9 H 3.944592 2.527547 2.138917 3.383821 3.849007 10 H 5.752033 4.480708 3.392514 3.864232 3.372873 11 C 6.541200 5.682906 4.320562 3.814961 2.521964 12 C 7.206889 6.373422 5.059382 4.559278 3.343528 13 C 8.691865 7.877334 6.549786 5.985151 4.690598 14 C 9.542991 8.801238 7.531606 6.935342 5.723039 15 H 10.583604 9.815760 8.527690 7.937090 6.681894 16 H 9.427369 8.635935 7.436795 6.986770 5.901206 17 H 9.408244 8.815968 7.570708 6.815222 5.631141 18 O 9.316232 8.467900 7.113044 6.554886 5.203852 19 H 7.209233 6.242692 5.005712 4.788678 3.772526 20 H 6.849028 6.183010 4.922375 4.248314 3.115244 21 O 7.317828 6.294260 4.988636 4.774881 3.630597 22 H 8.221213 7.232352 5.910434 5.599523 4.364052 23 H 6.821774 6.140290 4.786397 4.009486 2.630078 24 H 4.870598 4.573834 3.383656 2.138482 1.085488 25 H 2.546845 2.736960 2.161231 1.080923 2.142722 26 H 1.087986 2.011296 3.263592 3.895802 5.282377 27 H 1.094435 2.084595 2.717814 2.824654 4.156338 28 H 1.094557 2.084884 2.718658 2.822591 4.158099 6 7 8 9 10 6 C 0.000000 7 C 1.398316 0.000000 8 C 2.420986 1.384074 0.000000 9 H 3.407446 2.153234 1.083044 0.000000 10 H 2.145995 1.082441 2.139401 2.481425 0.000000 11 C 1.512272 2.535774 3.810529 4.687422 2.732513 12 C 2.518601 3.349863 4.553061 5.364664 3.430307 13 C 3.892845 4.728098 6.004051 6.775371 4.625464 14 C 5.085555 5.886191 7.062693 7.809685 5.810336 15 H 5.984870 6.763231 7.996945 8.714813 6.586272 16 H 5.215080 5.817655 6.907973 7.562287 5.692090 17 H 5.254458 6.214625 7.300279 8.131999 6.319443 18 O 4.326328 5.146292 6.497025 7.245289 4.930497 19 H 2.771507 3.143035 4.296114 4.943626 3.014513 20 H 2.731552 3.700638 4.688871 5.575846 4.036601 21 O 2.391489 2.802707 4.160442 4.816561 2.490940 22 H 3.215598 3.741944 5.111791 5.762594 3.379536 23 H 2.129909 3.375964 4.524879 5.479188 3.708752 24 H 2.145673 3.380445 3.851427 4.934187 4.276088 25 H 3.399588 3.862629 3.399971 4.287319 4.944803 26 H 6.030195 5.620596 4.352556 4.410688 6.491627 27 H 5.113620 5.033301 4.014580 4.436021 6.017961 28 H 5.116119 5.039836 4.021923 4.449740 6.032838 11 12 13 14 15 11 C 0.000000 12 C 1.539168 0.000000 13 C 2.568411 1.518509 0.000000 14 C 3.935616 2.581191 1.510961 0.000000 15 H 4.711242 3.495023 2.145232 1.088367 0.000000 16 H 4.271012 2.770048 2.157328 1.092926 1.790130 17 H 4.220730 2.920182 2.138303 1.094558 1.779750 18 O 2.834005 2.395274 1.216037 2.380363 2.524013 19 H 2.164906 1.097332 2.124030 2.910228 3.796822 20 H 2.180278 1.094933 2.141917 2.711257 3.756429 21 O 1.422402 2.436069 2.998891 4.472776 5.029288 22 H 1.928355 2.550209 2.573407 4.048966 4.429795 23 H 1.098244 2.148440 2.788409 4.122204 4.823065 24 H 2.722880 3.428293 4.566574 5.518645 6.444121 25 H 4.664225 5.344233 6.711607 7.570800 8.581964 26 H 7.531135 8.181185 9.681342 10.517066 11.562195 27 H 6.544747 7.375214 8.807012 9.743387 10.755770 28 H 6.534276 7.005292 8.472950 9.179902 10.245543 16 17 18 19 20 16 H 0.000000 17 H 1.757477 0.000000 18 O 3.159145 3.019960 0.000000 19 H 2.698382 3.448274 3.002324 0.000000 20 H 2.836358 2.652434 3.173853 1.748975 0.000000 21 O 4.794134 5.023563 2.811461 2.686615 3.380257 22 H 4.507395 4.677083 2.055798 2.914509 3.563404 23 H 4.683987 4.213725 2.853823 3.056649 2.517381 24 H 5.849080 5.258526 5.049072 4.113261 3.034073 25 H 7.660199 7.312175 7.301413 5.666605 4.879527 26 H 10.344762 10.406405 10.313907 8.104711 7.842537 27 H 9.748352 9.572423 9.330356 7.519814 7.040643 28 H 9.034618 8.950072 9.202110 7.033246 6.496327 21 22 23 24 25 21 O 0.000000 22 H 0.968867 0.000000 23 H 2.067775 2.285210 0.000000 24 H 3.977383 4.533000 2.414841 0.000000 25 H 5.713096 6.487431 4.678441 2.444438 0.000000 26 H 8.233887 9.158740 7.860722 5.955880 3.627589 27 H 7.312596 8.194330 6.669603 4.665693 2.344093 28 H 7.476843 8.331353 6.785567 4.672382 2.344444 26 27 28 26 H 0.000000 27 H 1.780120 0.000000 28 H 1.780204 1.786488 0.000000 Stoichiometry C11H14O3 Framework group C1[X(C11H14O3)] Deg. of freedom 78 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 -5.017501 -0.925379 -0.095388 2 8 0 -4.194740 0.039708 0.541644 3 6 0 -2.870167 0.080654 0.212266 4 6 0 -2.256391 -0.766153 -0.708582 5 6 0 -0.893378 -0.624567 -0.967238 6 6 0 -0.124656 0.336666 -0.322604 7 6 0 -0.757544 1.182561 0.593475 8 6 0 -2.110418 1.059649 0.858589 9 1 0 -2.604713 1.719296 1.561100 10 1 0 -0.181156 1.956406 1.084004 11 6 0 1.362076 0.435662 -0.581048 12 6 0 2.157635 -0.455079 0.389882 13 6 0 3.657786 -0.450562 0.154519 14 6 0 4.460034 -1.530818 0.841867 15 1 0 5.524217 -1.318089 0.759378 16 1 0 4.171657 -1.621270 1.892174 17 1 0 4.247291 -2.494776 0.369022 18 8 0 4.195399 0.381093 -0.551220 19 1 0 1.984170 -0.114067 1.418356 20 1 0 1.793788 -1.487090 0.351830 21 8 0 1.766469 1.794020 -0.460396 22 1 0 2.716918 1.806236 -0.648012 23 1 0 1.558984 0.082596 -1.602181 24 1 0 -0.432284 -1.280073 -1.699351 25 1 0 -2.820070 -1.522869 -1.235879 26 1 0 -6.016701 -0.780067 0.309824 27 1 0 -5.041509 -0.776684 -1.179409 28 1 0 -4.682466 -1.943937 0.124488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947764 0.2682272 0.2552331 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 490 symmetry adapted cartesian basis functions of A symmetry. There are 462 symmetry adapted basis functions of A symmetry. 462 basis functions, 700 primitive gaussians, 490 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 857.5856929421 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 462 RedAO= T EigKep= 1.84D-06 NBF= 462 NBsUse= 461 1.00D-06 EigRej= 8.81D-07 NBFU= 461 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) = -653.465727201 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 461 NBasis= 462 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 461 NOA= 52 NOB= 52 NVA= 409 NVB= 409 **** Warning!!: The largest alpha MO coefficient is 0.14784929D+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= 28 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= 7.09D-13 3.33D-08 XBig12= 1.66D+02 3.12D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 7.09D-13 3.33D-08 XBig12= 3.98D-01 2.07D-01. 3 vectors produced by pass 2 Test12= 7.09D-13 3.33D-08 XBig12= 1.71D-03 1.70D-02. 3 vectors produced by pass 3 Test12= 7.09D-13 3.33D-08 XBig12= 6.31D-06 8.61D-04. 3 vectors produced by pass 4 Test12= 7.09D-13 3.33D-08 XBig12= 2.10D-08 5.93D-05. 3 vectors produced by pass 5 Test12= 7.09D-13 3.33D-08 XBig12= 6.15D-11 2.30D-06. 3 vectors produced by pass 6 Test12= 7.09D-13 3.33D-08 XBig12= 1.60D-13 1.03D-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 = 127.7338 Anisotropy = 73.3989 XX= 130.2897 YX= 32.7752 ZX= 23.0930 XY= 29.3196 YY= 135.9778 ZY= 17.6057 XZ= 19.7849 YZ= 16.6695 ZZ= 116.9340 Eigenvalues: 99.1402 107.3949 176.6664 2 O Isotropic = 223.0730 Anisotropy = 71.9504 XX= 246.9659 YX= -26.0149 ZX= -16.8188 XY= -59.3089 YY= 191.9403 ZY= -53.7969 XZ= -43.9721 YZ= -59.6660 ZZ= 230.3127 Eigenvalues: 128.1457 270.0333 271.0399 3 C Isotropic = 16.7444 Anisotropy = 139.1438 XX= -56.6615 YX= -23.6357 ZX= 25.0140 XY= -22.9783 YY= 47.2579 ZY= -48.4845 XZ= 28.5948 YZ= -47.6557 ZZ= 59.6367 Eigenvalues: -64.2547 4.9809 109.5069 4 C Isotropic = 72.8450 Anisotropy = 155.6035 XX= 45.0533 YX= -47.8857 ZX= -6.5242 XY= -33.9867 YY= 71.5307 ZY= -84.7387 XZ= 4.7409 YZ= -81.8096 ZZ= 101.9511 Eigenvalues: -15.7783 57.7327 176.5807 5 C Isotropic = 52.7366 Anisotropy = 163.2321 XX= 28.9053 YX= 7.7327 ZX= 43.7041 XY= 21.5720 YY= 65.6474 ZY= -91.2323 XZ= 40.3369 YZ= -96.6695 ZZ= 63.6571 Eigenvalues: -50.1772 46.8289 161.5580 6 C Isotropic = 41.2319 Anisotropy = 182.1880 XX= -39.6743 YX= -24.3178 ZX= 31.5647 XY= -28.1780 YY= 80.3870 ZY= -68.9033 XZ= 37.8047 YZ= -74.6744 ZZ= 82.9830 Eigenvalues: -49.3724 10.3775 162.6906 7 C Isotropic = 51.0961 Anisotropy = 190.6927 XX= 14.7802 YX= -49.3947 ZX= 1.7881 XY= -47.6582 YY= 46.1685 ZY= -98.8047 XZ= -4.9958 YZ= -103.1692 ZZ= 92.3395 Eigenvalues: -56.7014 31.7651 178.2246 8 C Isotropic = 60.5608 Anisotropy = 149.7143 XX= 40.8359 YX= 5.9208 ZX= 38.2336 XY= 6.7494 YY= 64.9609 ZY= -84.6613 XZ= 37.8128 YZ= -85.2889 ZZ= 75.8857 Eigenvalues: -28.8010 50.1131 160.3703 9 H Isotropic = 24.7036 Anisotropy = 6.3931 XX= 27.9208 YX= 2.3218 ZX= 0.2124 XY= 2.0077 YY= 23.8234 ZY= 1.7798 XZ= 0.1685 YZ= 1.5871 ZZ= 22.3667 Eigenvalues: 21.0808 24.0643 28.9657 10 H Isotropic = 24.0655 Anisotropy = 9.6140 XX= 28.0237 YX= -1.8831 ZX= -4.0814 XY= -1.1122 YY= 21.9081 ZY= 1.8578 XZ= -3.6921 YZ= 1.3079 ZZ= 22.2648 Eigenvalues: 19.9511 21.7706 30.4748 11 C Isotropic = 107.0255 Anisotropy = 45.5310 XX= 105.3821 YX= 22.3267 ZX= 2.0038 XY= 13.9855 YY= 126.4334 ZY= 1.9608 XZ= 3.3060 YZ= 6.1326 ZZ= 89.2609 Eigenvalues: 88.7631 94.9339 137.3795 12 C Isotropic = 126.2698 Anisotropy = 60.8794 XX= 151.8096 YX= -27.5677 ZX= 24.1691 XY= -13.3631 YY= 115.3955 ZY= 2.9228 XZ= 18.5381 YZ= 6.6114 ZZ= 111.6043 Eigenvalues: 93.5306 118.4227 166.8561 13 C Isotropic = -36.9815 Anisotropy = 196.4872 XX= -103.9244 YX= 21.2178 ZX= 11.4158 XY= 20.9609 YY= -34.8852 ZY= 94.3380 XZ= 9.2548 YZ= 85.7645 ZZ= 27.8652 Eigenvalues: -114.1886 -90.7658 94.0100 14 C Isotropic = 151.8809 Anisotropy = 57.9118 XX= 163.8801 YX= -18.1315 ZX= 12.2769 XY= -29.3497 YY= 151.4856 ZY= -13.3356 XZ= 20.8042 YZ= -10.5011 ZZ= 140.2770 Eigenvalues: 131.7286 133.4254 190.4888 15 H Isotropic = 30.0045 Anisotropy = 6.9131 XX= 34.5017 YX= 1.4675 ZX= -0.8485 XY= -2.2720 YY= 27.9363 ZY= -0.6027 XZ= 2.3265 YZ= -0.7475 ZZ= 27.5753 Eigenvalues: 27.0405 28.3597 34.6132 16 H Isotropic = 29.6988 Anisotropy = 3.9808 XX= 30.2049 YX= -1.7957 ZX= 1.4761 XY= -0.6444 YY= 27.1020 ZY= -0.8492 XZ= -0.3697 YZ= -1.2918 ZZ= 31.7894 Eigenvalues: 26.5433 30.2003 32.3527 17 H Isotropic = 29.7964 Anisotropy = 4.7655 XX= 29.6258 YX= -1.6073 ZX= 0.1158 XY= -0.2287 YY= 32.3055 ZY= 1.2503 XZ= 0.4930 YZ= 1.9393 ZZ= 27.4579 Eigenvalues: 26.8643 29.5515 32.9734 18 O Isotropic = -295.3548 Anisotropy = 946.6917 XX= -466.9787 YX= -78.6459 ZX= 179.8549 XY= -94.8547 YY= -357.5968 ZY= 526.7252 XZ= 161.8698 YZ= 503.8838 ZZ= -61.4888 Eigenvalues: -828.9270 -392.9103 335.7730 19 H Isotropic = 29.5392 Anisotropy = 4.6177 XX= 30.2412 YX= -0.9055 ZX= 0.4739 XY= -4.1237 YY= 28.0184 ZY= -0.3051 XZ= 2.0060 YZ= -0.6071 ZZ= 30.3579 Eigenvalues: 26.3571 29.6428 32.6177 20 H Isotropic = 29.2144 Anisotropy = 7.5336 XX= 30.5909 YX= -1.2891 ZX= 0.9671 XY= -3.7126 YY= 31.4329 ZY= -1.0895 XZ= 4.5405 YZ= -0.4680 ZZ= 25.6194 Eigenvalues: 24.3804 29.0261 34.2368 21 O Isotropic = 269.4324 Anisotropy = 31.1688 XX= 288.5504 YX= 5.0561 ZX= -6.5068 XY= -4.1358 YY= 269.6323 ZY= 4.0754 XZ= -9.4306 YZ= -12.0351 ZZ= 250.1145 Eigenvalues: 247.8589 270.2267 290.2116 22 H Isotropic = 28.1167 Anisotropy = 19.9334 XX= 40.2978 YX= 0.8733 ZX= -4.5686 XY= 1.9547 YY= 26.4152 ZY= -1.7770 XZ= -4.9216 YZ= 0.4130 ZZ= 17.6372 Eigenvalues: 16.6679 26.2766 41.4056 23 H Isotropic = 26.8127 Anisotropy = 5.7983 XX= 25.8135 YX= 1.4366 ZX= 1.1514 XY= 3.0021 YY= 26.8850 ZY= 3.2025 XZ= -0.4600 YZ= 2.1753 ZZ= 27.7396 Eigenvalues: 23.4658 26.2941 30.6782 24 H Isotropic = 24.7803 Anisotropy = 8.0251 XX= 28.7381 YX= 2.8961 ZX= 1.3048 XY= 2.4490 YY= 22.7740 ZY= 1.2005 XZ= 1.0782 YZ= 1.7040 ZZ= 22.8289 Eigenvalues: 21.1290 23.0815 30.1304 25 H Isotropic = 25.1800 Anisotropy = 7.7324 XX= 28.8969 YX= -1.0531 ZX= -2.9619 XY= -0.4364 YY= 23.0062 ZY= 1.8572 XZ= -2.4362 YZ= 2.0799 ZZ= 23.6370 Eigenvalues: 21.1040 24.1011 30.3349 26 H Isotropic = 27.9751 Anisotropy = 8.0738 XX= 32.6687 YX= 1.4505 ZX= -1.1255 XY= 3.0257 YY= 26.0835 ZY= 1.2759 XZ= 0.3051 YZ= 1.7244 ZZ= 25.1731 Eigenvalues: 23.7255 26.8423 33.3576 27 H Isotropic = 28.2724 Anisotropy = 8.0617 XX= 28.7837 YX= 1.6034 ZX= 4.0314 XY= 0.2224 YY= 25.6335 ZY= 2.5143 XZ= 2.7971 YZ= 1.3672 ZZ= 30.4000 Eigenvalues: 24.9003 26.2700 33.6469 28 H Isotropic = 28.2748 Anisotropy = 7.9394 XX= 27.0941 YX= 3.5337 ZX= 0.2549 XY= 1.8797 YY= 32.4294 ZY= 0.2508 XZ= -1.1596 YZ= 0.5934 ZZ= 25.3008 Eigenvalues: 24.9595 26.2972 33.5677 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15779 -19.13337 -19.11427 -10.28022 -10.23435 Alpha occ. eigenvalues -- -10.23233 -10.22741 -10.18951 -10.18770 -10.17774 Alpha occ. eigenvalues -- -10.17479 -10.17461 -10.17153 -10.16913 -1.07178 Alpha occ. eigenvalues -- -1.06806 -1.02016 -0.86153 -0.80186 -0.77212 Alpha occ. eigenvalues -- -0.75413 -0.74005 -0.70602 -0.64602 -0.61918 Alpha occ. eigenvalues -- -0.58112 -0.55108 -0.54091 -0.52338 -0.49533 Alpha occ. eigenvalues -- -0.48092 -0.47771 -0.47527 -0.46753 -0.45781 Alpha occ. eigenvalues -- -0.44937 -0.42875 -0.42836 -0.41842 -0.41165 Alpha occ. eigenvalues -- -0.40272 -0.38222 -0.37889 -0.37143 -0.36243 Alpha occ. eigenvalues -- -0.34203 -0.33218 -0.32520 -0.27791 -0.27145 Alpha occ. eigenvalues -- -0.25908 -0.22465 Alpha virt. eigenvalues -- -0.04175 -0.01642 -0.00788 -0.00336 0.00188 Alpha virt. eigenvalues -- 0.01556 0.02241 0.02932 0.03188 0.03606 Alpha virt. eigenvalues -- 0.04214 0.04525 0.04958 0.05396 0.06070 Alpha virt. eigenvalues -- 0.06540 0.06827 0.07577 0.08090 0.08942 Alpha virt. eigenvalues -- 0.09597 0.09953 0.10488 0.10718 0.11170 Alpha virt. eigenvalues -- 0.12787 0.13051 0.13261 0.13795 0.14247 Alpha virt. eigenvalues -- 0.14533 0.14685 0.15048 0.15130 0.15926 Alpha virt. eigenvalues -- 0.17075 0.17167 0.17844 0.17980 0.18593 Alpha virt. eigenvalues -- 0.18824 0.19186 0.19874 0.20061 0.20498 Alpha virt. eigenvalues -- 0.20935 0.21359 0.21468 0.21779 0.22192 Alpha virt. eigenvalues -- 0.22427 0.22738 0.23202 0.23816 0.24196 Alpha virt. eigenvalues -- 0.24626 0.25065 0.25487 0.25736 0.26558 Alpha virt. eigenvalues -- 0.27008 0.27047 0.27458 0.28501 0.28825 Alpha virt. eigenvalues -- 0.29383 0.29650 0.30689 0.31125 0.31628 Alpha virt. eigenvalues -- 0.32221 0.32997 0.33706 0.34328 0.34504 Alpha virt. eigenvalues -- 0.35503 0.36681 0.37525 0.38443 0.38959 Alpha virt. eigenvalues -- 0.39387 0.40678 0.41349 0.42204 0.42888 Alpha virt. eigenvalues -- 0.43584 0.44586 0.45350 0.47472 0.48485 Alpha virt. eigenvalues -- 0.49237 0.50484 0.50994 0.51138 0.52123 Alpha virt. eigenvalues -- 0.52506 0.53109 0.54052 0.54136 0.55392 Alpha virt. eigenvalues -- 0.55869 0.56152 0.56759 0.58674 0.59734 Alpha virt. eigenvalues -- 0.59978 0.60208 0.60909 0.61497 0.61845 Alpha virt. eigenvalues -- 0.62541 0.63412 0.63830 0.64508 0.64842 Alpha virt. eigenvalues -- 0.65506 0.66652 0.67289 0.67552 0.68205 Alpha virt. eigenvalues -- 0.68672 0.69783 0.70702 0.71144 0.71518 Alpha virt. eigenvalues -- 0.71950 0.72647 0.73416 0.73610 0.74709 Alpha virt. eigenvalues -- 0.75351 0.76562 0.77209 0.77759 0.78090 Alpha virt. eigenvalues -- 0.79130 0.81093 0.82290 0.83247 0.83819 Alpha virt. eigenvalues -- 0.84838 0.85699 0.86614 0.87334 0.87650 Alpha virt. eigenvalues -- 0.88946 0.90268 0.92436 0.93827 0.95499 Alpha virt. eigenvalues -- 0.96313 0.96573 0.99151 1.00601 1.00899 Alpha virt. eigenvalues -- 1.01976 1.02807 1.03993 1.05322 1.06033 Alpha virt. eigenvalues -- 1.07994 1.08511 1.09377 1.10856 1.11432 Alpha virt. eigenvalues -- 1.12336 1.13181 1.14582 1.16106 1.17054 Alpha virt. eigenvalues -- 1.17220 1.18570 1.18767 1.19717 1.20790 Alpha virt. eigenvalues -- 1.21200 1.22646 1.24936 1.25277 1.26232 Alpha virt. eigenvalues -- 1.28153 1.29541 1.30532 1.32257 1.33631 Alpha virt. eigenvalues -- 1.34264 1.34924 1.36083 1.36771 1.37782 Alpha virt. eigenvalues -- 1.39915 1.40941 1.42351 1.42799 1.43461 Alpha virt. eigenvalues -- 1.43718 1.44743 1.45633 1.48407 1.52758 Alpha virt. eigenvalues -- 1.53393 1.54790 1.55381 1.56516 1.59133 Alpha virt. eigenvalues -- 1.60722 1.61979 1.63817 1.65214 1.66634 Alpha virt. eigenvalues -- 1.68027 1.70027 1.70947 1.71127 1.73933 Alpha virt. eigenvalues -- 1.75814 1.77480 1.78975 1.79866 1.81769 Alpha virt. eigenvalues -- 1.83921 1.85424 1.87283 1.88305 1.89193 Alpha virt. eigenvalues -- 1.90640 1.92522 1.93345 1.95262 1.97000 Alpha virt. eigenvalues -- 1.98649 1.99610 2.03124 2.06877 2.08548 Alpha virt. eigenvalues -- 2.12656 2.16285 2.17221 2.18305 2.19959 Alpha virt. eigenvalues -- 2.22363 2.23244 2.24430 2.25428 2.27785 Alpha virt. eigenvalues -- 2.29250 2.29685 2.31136 2.32619 2.33561 Alpha virt. eigenvalues -- 2.35187 2.35680 2.37246 2.39115 2.39513 Alpha virt. eigenvalues -- 2.41072 2.43770 2.46914 2.49160 2.49893 Alpha virt. eigenvalues -- 2.54401 2.57452 2.60086 2.61650 2.63357 Alpha virt. eigenvalues -- 2.64117 2.64611 2.66221 2.67266 2.69146 Alpha virt. eigenvalues -- 2.72633 2.75266 2.76663 2.77437 2.79297 Alpha virt. eigenvalues -- 2.80733 2.81692 2.82217 2.83914 2.85572 Alpha virt. eigenvalues -- 2.89263 2.91368 2.92040 2.94385 2.96436 Alpha virt. eigenvalues -- 2.97025 2.98003 3.04020 3.04756 3.05580 Alpha virt. eigenvalues -- 3.08116 3.10594 3.12182 3.13606 3.14133 Alpha virt. eigenvalues -- 3.15161 3.18741 3.20735 3.21244 3.24531 Alpha virt. eigenvalues -- 3.26132 3.27662 3.28124 3.29681 3.31060 Alpha virt. eigenvalues -- 3.31743 3.33087 3.34784 3.36212 3.37570 Alpha virt. eigenvalues -- 3.38382 3.39348 3.41289 3.42250 3.43235 Alpha virt. eigenvalues -- 3.44835 3.46577 3.47621 3.49623 3.50612 Alpha virt. eigenvalues -- 3.51793 3.53295 3.54585 3.56906 3.58038 Alpha virt. eigenvalues -- 3.58772 3.59378 3.60310 3.61184 3.61591 Alpha virt. eigenvalues -- 3.63899 3.64987 3.66111 3.69543 3.69807 Alpha virt. eigenvalues -- 3.71930 3.76010 3.76640 3.77486 3.78763 Alpha virt. eigenvalues -- 3.80041 3.81673 3.83852 3.84769 3.87241 Alpha virt. eigenvalues -- 3.91254 3.93934 3.95997 3.96274 3.98507 Alpha virt. eigenvalues -- 4.00688 4.03321 4.06012 4.10957 4.13029 Alpha virt. eigenvalues -- 4.16611 4.17440 4.18387 4.22044 4.23735 Alpha virt. eigenvalues -- 4.24777 4.26435 4.28702 4.41327 4.48544 Alpha virt. eigenvalues -- 4.54779 4.56505 4.69326 4.82983 4.89313 Alpha virt. eigenvalues -- 5.03949 5.08389 5.14175 5.28172 5.33759 Alpha virt. eigenvalues -- 5.49323 5.51818 5.85205 5.90149 5.97777 Alpha virt. eigenvalues -- 6.82487 6.86516 6.93773 6.98472 7.03752 Alpha virt. eigenvalues -- 7.04494 7.06389 7.08379 7.09757 7.19446 Alpha virt. eigenvalues -- 7.22425 7.26236 7.39933 7.45123 7.51941 Alpha virt. eigenvalues -- 23.70674 23.90546 23.92799 23.97682 23.99569 Alpha virt. eigenvalues -- 24.03663 24.08202 24.09276 24.13747 24.17222 Alpha virt. eigenvalues -- 24.20532 49.98422 50.02845 50.05071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.876543 0.216031 -0.074964 -0.179599 -0.022415 -0.026355 2 O 0.216031 8.423156 0.523415 0.080670 0.061818 -0.070215 3 C -0.074964 0.523415 6.586387 0.019182 0.126459 -0.466610 4 C -0.179599 0.080670 0.019182 8.193269 -0.825565 -1.219953 5 C -0.022415 0.061818 0.126459 -0.825565 8.644520 1.370113 6 C -0.026355 -0.070215 -0.466610 -1.219953 1.370113 8.962958 7 C 0.038847 0.083926 0.406075 -1.182051 -0.632772 -0.133188 8 C 0.109616 -0.739886 -0.694122 -0.440641 -1.077179 0.052325 9 H -0.002181 0.005823 -0.073324 0.030838 -0.007386 0.026472 10 H 0.000288 -0.000777 0.043980 -0.000777 0.032603 0.001658 11 C -0.004434 -0.005381 -0.435662 1.063089 -1.907929 -1.985535 12 C -0.001304 -0.001101 -0.020708 -0.012227 0.091536 -0.615036 13 C -0.000084 -0.000012 -0.004702 0.001411 -0.059545 0.181125 14 C -0.000029 -0.000008 -0.008381 0.038765 0.040725 -0.326914 15 H 0.000000 0.000000 0.000009 0.000009 0.000123 0.000771 16 H -0.000000 0.000000 -0.000080 -0.000083 -0.002399 -0.003895 17 H 0.000001 0.000000 0.000061 0.000391 0.002761 0.002546 18 O -0.000002 0.000000 0.000112 -0.003995 0.006649 0.034518 19 H 0.000001 0.000005 0.002847 -0.011786 -0.000690 0.041069 20 H 0.000001 0.000005 0.003710 0.018328 0.024931 -0.070819 21 O -0.000068 -0.000007 0.000715 -0.006649 0.027960 0.100796 22 H -0.000004 0.000001 -0.001791 0.003744 0.005021 -0.029457 23 H 0.000060 -0.000012 -0.002759 0.061156 0.049612 -0.211849 24 H 0.000726 -0.000577 0.010776 -0.063782 0.395857 -0.033650 25 H -0.003499 -0.008054 -0.133148 0.422964 0.018841 0.039537 26 H 0.404588 -0.054665 0.029008 -0.016871 -0.004854 0.000407 27 H 0.413380 -0.031360 -0.053087 0.035194 0.010381 0.002002 28 H 0.418411 -0.032249 -0.052663 0.023379 0.026320 -0.002890 7 8 9 10 11 12 1 C 0.038847 0.109616 -0.002181 0.000288 -0.004434 -0.001304 2 O 0.083926 -0.739886 0.005823 -0.000777 -0.005381 -0.001101 3 C 0.406075 -0.694122 -0.073324 0.043980 -0.435662 -0.020708 4 C -1.182051 -0.440641 0.030838 -0.000777 1.063089 -0.012227 5 C -0.632772 -1.077179 -0.007386 0.032603 -1.907929 0.091536 6 C -0.133188 0.052325 0.026472 0.001658 -1.985535 -0.615036 7 C 9.170791 -1.838516 -0.115885 0.435113 0.153403 0.120422 8 C -1.838516 9.798403 0.471926 -0.101712 0.484431 0.067547 9 H -0.115885 0.471926 0.570445 -0.005978 0.008530 0.000386 10 H 0.435113 -0.101712 -0.005978 0.549718 -0.045915 -0.012549 11 C 0.153403 0.484431 0.008530 -0.045915 8.332156 -0.529017 12 C 0.120422 0.067547 0.000386 -0.012549 -0.529017 6.542790 13 C -0.026689 0.037420 -0.000029 -0.001473 0.601251 -0.753829 14 C -0.046299 0.023888 0.000007 -0.000379 -0.376638 0.546179 15 H 0.000098 -0.000020 -0.000000 -0.000001 -0.000494 0.004996 16 H 0.002056 0.000107 -0.000000 0.000002 0.016388 -0.005763 17 H -0.001782 -0.000105 0.000000 -0.000000 -0.003909 -0.006721 18 O -0.001219 0.000725 0.000000 0.000151 -0.146602 0.045076 19 H 0.021020 -0.004173 0.000016 0.000569 -0.055372 0.400263 20 H 0.013098 -0.003903 -0.000000 0.000077 -0.091736 0.489492 21 O -0.157053 0.106769 0.000099 -0.002111 0.067417 -0.009218 22 H -0.010504 -0.018320 0.000002 -0.001490 0.080073 0.007684 23 H -0.070331 0.009226 0.000021 -0.000297 0.466011 -0.022969 24 H 0.051567 -0.026045 0.000115 -0.000494 -0.005024 0.001159 25 H -0.016605 0.011746 -0.000395 0.000102 0.005213 0.000058 26 H -0.000053 0.011240 -0.000065 -0.000001 0.000042 -0.000003 27 H -0.007144 0.004824 0.000103 -0.000001 0.000170 -0.000000 28 H 0.002429 -0.009136 0.000095 -0.000002 -0.000490 0.000038 13 14 15 16 17 18 1 C -0.000084 -0.000029 0.000000 -0.000000 0.000001 -0.000002 2 O -0.000012 -0.000008 0.000000 0.000000 0.000000 0.000000 3 C -0.004702 -0.008381 0.000009 -0.000080 0.000061 0.000112 4 C 0.001411 0.038765 0.000009 -0.000083 0.000391 -0.003995 5 C -0.059545 0.040725 0.000123 -0.002399 0.002761 0.006649 6 C 0.181125 -0.326914 0.000771 -0.003895 0.002546 0.034518 7 C -0.026689 -0.046299 0.000098 0.002056 -0.001782 -0.001219 8 C 0.037420 0.023888 -0.000020 0.000107 -0.000105 0.000725 9 H -0.000029 0.000007 -0.000000 -0.000000 0.000000 0.000000 10 H -0.001473 -0.000379 -0.000001 0.000002 -0.000000 0.000151 11 C 0.601251 -0.376638 -0.000494 0.016388 -0.003909 -0.146602 12 C -0.753829 0.546179 0.004996 -0.005763 -0.006721 0.045076 13 C 6.469440 -1.075391 -0.076314 -0.020438 -0.002386 0.349295 14 C -1.075391 6.553053 0.449439 0.377485 0.369683 -0.037812 15 H -0.076314 0.449439 0.512612 -0.023972 -0.021525 0.005837 16 H -0.020438 0.377485 -0.023972 0.548822 -0.028194 0.002385 17 H -0.002386 0.369683 -0.021525 -0.028194 0.541911 0.000174 18 O 0.349295 -0.037812 0.005837 0.002385 0.000174 8.197970 19 H -0.020462 -0.022540 -0.000276 0.001029 0.000374 -0.003837 20 H -0.101993 0.043238 0.000278 -0.000808 0.000498 0.003623 21 O -0.039130 0.039077 0.000107 -0.000179 0.000057 -0.007501 22 H -0.030562 0.004267 0.000023 0.000026 -0.000036 0.023077 23 H 0.000198 0.026957 -0.000002 -0.000023 0.000070 0.002966 24 H -0.001470 0.000389 -0.000001 -0.000002 0.000006 0.000066 25 H -0.000046 -0.000011 -0.000000 0.000000 -0.000000 0.000000 26 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 27 H 0.000005 -0.000000 0.000000 0.000000 0.000000 -0.000000 28 H -0.000009 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000001 0.000001 -0.000068 -0.000004 0.000060 0.000726 2 O 0.000005 0.000005 -0.000007 0.000001 -0.000012 -0.000577 3 C 0.002847 0.003710 0.000715 -0.001791 -0.002759 0.010776 4 C -0.011786 0.018328 -0.006649 0.003744 0.061156 -0.063782 5 C -0.000690 0.024931 0.027960 0.005021 0.049612 0.395857 6 C 0.041069 -0.070819 0.100796 -0.029457 -0.211849 -0.033650 7 C 0.021020 0.013098 -0.157053 -0.010504 -0.070331 0.051567 8 C -0.004173 -0.003903 0.106769 -0.018320 0.009226 -0.026045 9 H 0.000016 -0.000000 0.000099 0.000002 0.000021 0.000115 10 H 0.000569 0.000077 -0.002111 -0.001490 -0.000297 -0.000494 11 C -0.055372 -0.091736 0.067417 0.080073 0.466011 -0.005024 12 C 0.400263 0.489492 -0.009218 0.007684 -0.022969 0.001159 13 C -0.020462 -0.101993 -0.039130 -0.030562 0.000198 -0.001470 14 C -0.022540 0.043238 0.039077 0.004267 0.026957 0.000389 15 H -0.000276 0.000278 0.000107 0.000023 -0.000002 -0.000001 16 H 0.001029 -0.000808 -0.000179 0.000026 -0.000023 -0.000002 17 H 0.000374 0.000498 0.000057 -0.000036 0.000070 0.000006 18 O -0.003837 0.003623 -0.007501 0.023077 0.002966 0.000066 19 H 0.536764 -0.031771 -0.002959 0.000163 0.006845 0.000050 20 H -0.031771 0.570228 0.011475 -0.000585 -0.000747 0.000652 21 O -0.002959 0.011475 8.102990 0.228879 -0.036651 0.000328 22 H 0.000163 -0.000585 0.228879 0.457617 -0.007703 -0.000080 23 H 0.006845 -0.000747 -0.036651 -0.007703 0.635702 0.004841 24 H 0.000050 0.000652 0.000328 -0.000080 0.004841 0.596227 25 H 0.000002 -0.000003 0.000030 -0.000001 -0.000068 -0.006603 26 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000002 27 H 0.000000 0.000000 0.000000 -0.000000 0.000001 0.000053 28 H -0.000000 -0.000001 -0.000000 0.000000 -0.000001 0.000038 25 26 27 28 1 C -0.003499 0.404588 0.413380 0.418411 2 O -0.008054 -0.054665 -0.031360 -0.032249 3 C -0.133148 0.029008 -0.053087 -0.052663 4 C 0.422964 -0.016871 0.035194 0.023379 5 C 0.018841 -0.004854 0.010381 0.026320 6 C 0.039537 0.000407 0.002002 -0.002890 7 C -0.016605 -0.000053 -0.007144 0.002429 8 C 0.011746 0.011240 0.004824 -0.009136 9 H -0.000395 -0.000065 0.000103 0.000095 10 H 0.000102 -0.000001 -0.000001 -0.000002 11 C 0.005213 0.000042 0.000170 -0.000490 12 C 0.000058 -0.000003 -0.000000 0.000038 13 C -0.000046 -0.000000 0.000005 -0.000009 14 C -0.000011 -0.000000 -0.000000 0.000001 15 H -0.000000 -0.000000 0.000000 -0.000000 16 H 0.000000 0.000000 0.000000 -0.000000 17 H -0.000000 -0.000000 0.000000 -0.000000 18 O 0.000000 0.000000 -0.000000 -0.000000 19 H 0.000002 0.000000 0.000000 -0.000000 20 H -0.000003 0.000000 0.000000 -0.000001 21 O 0.000030 0.000000 0.000000 -0.000000 22 H -0.000001 -0.000000 -0.000000 0.000000 23 H -0.000068 -0.000000 0.000001 -0.000001 24 H -0.006603 -0.000002 0.000053 0.000038 25 H 0.588482 0.000243 -0.001321 -0.001493 26 H 0.000243 0.551485 -0.028009 -0.028593 27 H -0.001321 -0.028009 0.573794 -0.051740 28 H -0.001493 -0.028593 -0.051740 0.577381 Mulliken charges: 1 1 C -0.163556 2 O -0.450545 3 C 0.269265 4 C -0.028409 5 C -0.395496 6 C 0.380067 7 C -0.258755 8 C -0.236437 9 H 0.090365 10 H 0.109694 11 C 0.315969 12 C -0.327182 13 C 0.574419 14 C -0.618751 15 H 0.148301 16 H 0.137533 17 H 0.146128 18 O -0.471657 19 H 0.142850 20 H 0.122731 21 O -0.425175 22 H 0.289957 23 H 0.089743 24 H 0.074882 25 H 0.084028 26 H 0.136102 27 H 0.132755 28 H 0.131174 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.236475 2 O -0.450545 3 C 0.269265 4 C 0.055619 5 C -0.320615 6 C 0.380067 7 C -0.149061 8 C -0.146071 11 C 0.405712 12 C -0.061601 13 C 0.574419 14 C -0.186788 18 O -0.471657 21 O -0.135219 Electronic spatial extent (au): = 4270.2438 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6454 Y= -4.2410 Z= 0.8632 Tot= 4.3759 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.6366 YY= -83.6996 ZZ= -83.3741 XY= -3.1419 XZ= 8.8529 YZ= 3.4974 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9335 YY= -2.1295 ZZ= -1.8040 XY= -3.1419 XZ= 8.8529 YZ= 3.4974 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -63.3001 YYY= -4.4025 ZZZ= 0.0896 XYY= 3.4697 XXY= -53.4947 XXZ= 13.4657 XZZ= 7.4530 YZZ= 0.7032 YYZ= 3.0149 XYZ= -6.0115 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4495.7013 YYYY= -579.6627 ZZZZ= -322.7373 XXXY= 32.2514 XXXZ= 157.0102 YYYX= 7.6901 YYYZ= 10.5913 ZZZX= -8.7143 ZZZY= 2.6353 XXYY= -829.1851 XXZZ= -848.0696 YYZZ= -143.4215 XXYZ= 0.5391 YYXZ= -10.9662 ZZXY= 1.5494 N-N= 8.575856929421D+02 E-N=-3.240504699573D+03 KE= 6.508364930899D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\SP\RB3LYP\6-311+G(2d,p)\C11H14O3\ESSELMAN\15-May- 2026\0\\#N B3LYP/6-311+G(2d,p) NMR\\C11H14O3 aldol addition product\\0 ,1\C\O,1,1.419203421\C,2,1.365525567,1,118.3247109\C,3,1.393471963,2,1 24.640962,1,-0.26390097,0\C,4,1.394544356,3,119.4310941,2,179.7247769, 0\C,5,1.389408287,4,121.6648118,3,0.42351646,0\C,6,1.398315524,5,118.1 677658,4,-0.73384254,0\C,7,1.384074005,6,120.9420664,5,0.47329939,0\H, 8,1.083043589,7,121.0819641,6,-179.4508048,0\H,7,1.082440719,6,119.232 2944,5,-178.2278544,0\C,6,1.512271652,5,120.6589802,4,177.643873,0\C,1 1,1.53916819,6,111.2512352,5,-89.53178501,0\C,12,1.518508863,11,114.27 59592,6,177.6787653,0\C,13,1.510960672,12,116.8655041,11,-166.09535,0\ H,14,1.088367364,13,110.1778075,12,-169.1718558,0\H,14,1.092926188,13, 110.8696218,12,-46.77633047,0\H,14,1.094557903,13,109.2641697,12,70.81 274316,0\O,13,1.216036724,12,121.9207499,11,13.9955894,0\H,12,1.097332 246,11,109.2493069,6,-61.87830166,0\H,12,1.094933467,11,110.5961085,6, 54.23079591,0\O,11,1.422401863,12,110.6220769,13,-60.86645844,0\H,21,0 .9688665,11,105.9330463,12,58.19697273,0\H,11,1.098244492,12,107.92692 93,13,58.99007967,0\H,5,1.085488479,4,118.61753,3,-178.9751794,0\H,4,1 .08092333,3,121.2048491,8,-179.0445463,0\H,1,1.087985745,2,105.9277046 ,3,-179.9570661,0\H,1,1.094435067,2,111.4027415,3,-61.19811914,0\H,1,1 .094556671,2,111.4188672,3,61.27691067,0\\Version=ES64L-G16RevC.01\Sta te=1-A\HF=-653.4657272\RMSD=7.212e-09\Dipole=0.179042,-1.2869536,-1.12 94234\Quadrupole=-1.953074,-1.1986033,3.1516773,-5.3404959,0.2664749,- 5.0778507\PG=C01 [X(C11H14O3)]\\@ The archive entry for this job was punched. "A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 39 minutes 51.7 seconds. Elapsed time: 0 days 0 hours 2 minutes 37.4 seconds. File lengths (MBytes): RWF= 123 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 18:26:38 2026.