Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262043/Gau-136975.inp" -scrdir="/scratch/webmo-1704971/262043/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 136977. 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 18-May-2025 ****************************************** %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; ----------------------------------------------------- C9H10O3 brominated 4′-methoxyphenylacetic acid C1 3 ----------------------------------------------------- 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 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 Br 6 B8 7 A7 2 D6 0 O 5 B9 4 A8 3 D7 0 C 10 B10 5 A9 4 D8 0 H 11 B11 10 A10 5 D9 0 H 11 B12 10 A11 5 D10 0 H 11 B13 10 A12 5 D11 0 H 4 B14 5 A13 6 D12 0 H 3 B15 4 A14 5 D13 0 C 1 B16 2 A15 3 D14 0 O 17 B17 1 A16 2 D15 0 H 18 B18 17 A17 1 D16 0 O 17 B19 1 A18 2 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.50676 B2 1.39103 B3 1.3892 B4 1.39674 B5 1.39964 B6 1.39487 B7 1.08284 B8 1.91205 B9 1.35518 B10 1.42167 B11 1.08752 B12 1.09371 B13 1.09384 B14 1.08077 B15 1.08326 B16 1.5181 B17 1.35722 B18 0.97035 B19 1.20182 B20 1.09104 B21 1.09625 A1 121.68468 A2 121.19513 A3 120.70747 A4 117.99986 A5 118.12584 A6 120.14868 A7 119.29121 A8 124.47768 A9 118.61182 A10 105.60553 A11 111.30169 A12 111.32866 A13 120.07428 A14 118.88651 A15 114.70686 A16 110.73828 A17 106.82136 A18 126.73448 A19 111.227 A20 110.89594 D1 -179.95827 D2 -0.03797 D3 -0.06891 D4 0.07217 D5 179.93417 D6 179.7857 D7 -179.91606 D8 -0.81824 D9 -179.55176 D10 -60.87848 D11 61.79908 D12 -179.94137 D13 -179.36713 D14 70.77143 D15 162.9417 D16 177.6954 D17 -18.70892 D18 -166.25088 D19 -48.98108 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 1.506760 3 6 0 1.183702 0.000000 2.237392 4 6 0 1.171833 -0.000866 3.626537 5 6 0 -0.035114 -0.000967 4.329502 6 6 0 -1.224884 0.001313 3.592326 7 6 0 -1.205683 0.000654 2.208187 8 1 0 -2.146624 0.001750 1.672314 9 35 0 -2.905266 0.008431 4.504568 10 8 0 -0.135775 -0.000148 5.680940 11 6 0 1.058149 -0.016930 6.452562 12 1 0 0.735292 -0.021111 7.491040 13 1 0 1.648686 -0.915251 6.251333 14 1 0 1.665959 0.872824 6.264464 15 1 0 2.110545 -0.003545 4.162136 16 1 0 2.136554 -0.010421 1.722213 17 6 0 0.454198 -1.302188 -0.634527 18 8 0 0.079383 -1.358159 -1.937769 19 1 0 0.427992 -2.190400 -2.294726 20 8 0 1.086546 -2.177059 -0.106222 21 1 0 -0.987877 0.241716 -0.395027 22 1 0 0.672157 0.772712 -0.391001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506760 0.000000 3 C 2.531220 1.391034 0.000000 4 C 3.811163 2.422116 1.389195 0.000000 5 C 4.329645 2.822961 2.421247 1.396740 0.000000 6 C 3.795412 2.418663 2.763537 2.396962 1.399638 7 C 2.515902 1.394873 2.389564 2.768447 2.422852 8 H 2.721145 2.152999 3.377927 3.851123 3.393984 9 Br 5.360203 4.174625 4.675449 4.170583 2.875501 10 O 5.682562 4.176387 3.687687 2.435243 1.355181 11 C 6.538770 5.057759 4.217073 2.828356 2.388066 12 H 7.527070 6.029321 5.272792 3.889134 3.254113 13 H 6.529549 5.105568 4.143140 2.820114 2.713767 14 H 6.540699 5.115954 4.148698 2.822437 2.720521 15 H 4.666668 3.391966 2.136279 1.080766 2.152179 16 H 2.744264 2.147415 1.083256 2.134766 3.393256 17 C 1.518096 2.546979 3.236633 4.512771 5.155016 18 O 2.367666 3.703468 4.527260 5.830710 6.413561 19 H 3.201062 4.408211 5.090093 6.356784 6.992030 20 O 2.435457 2.919226 3.200243 4.321641 5.066473 21 H 1.091043 2.156646 3.421084 4.571233 4.825747 22 H 1.096249 2.156473 2.786972 4.121736 4.835490 6 7 8 9 10 6 C 0.000000 7 C 1.384272 0.000000 8 H 2.129801 1.082835 0.000000 9 Br 1.912046 2.856923 2.932107 0.000000 10 O 2.355518 3.633829 4.484707 3.008987 0.000000 11 C 3.659715 4.810401 5.755144 4.416331 1.421666 12 H 4.363801 5.628178 6.493345 4.708879 2.008895 13 H 4.020921 5.033222 6.017697 4.964157 2.084961 14 H 4.031975 5.045828 6.031782 4.973983 2.085383 15 H 3.383754 3.849065 4.931808 5.027501 2.711592 16 H 3.846651 3.377401 4.283485 5.758629 4.564548 17 C 4.731250 3.540286 3.712956 6.278059 6.475222 18 O 5.842194 4.548265 4.453892 7.230450 7.741783 19 H 6.495613 5.267432 5.212636 7.885168 8.290131 20 O 4.875169 3.918320 4.285298 6.478450 6.302718 21 H 4.001619 2.623409 2.382053 5.266577 6.140191 22 H 4.478919 3.298202 3.577314 6.111357 6.174020 11 12 13 14 15 11 C 0.000000 12 H 1.087516 0.000000 13 H 1.093713 1.780632 0.000000 14 H 1.093836 1.780379 1.788206 0.000000 15 H 2.520669 3.601838 2.325783 2.320660 0.000000 16 H 4.851722 5.936583 4.644315 4.651196 2.440071 17 C 7.227965 8.230736 6.999399 7.334515 5.238123 18 O 8.553042 9.545698 8.349866 8.647030 6.570345 19 H 9.035270 10.028034 8.726466 9.174728 7.021708 20 O 6.905404 7.905054 6.505894 7.086829 4.898123 21 H 7.151405 8.076413 7.243213 7.196524 5.516168 22 H 6.899774 7.922166 6.922675 6.729998 4.837622 16 17 18 19 20 16 H 0.000000 17 C 3.170679 0.000000 18 O 4.409514 1.357224 0.000000 19 H 4.879271 1.883047 0.970346 0.000000 20 O 3.023245 1.201819 2.244892 2.285481 0.000000 21 H 3.782638 2.126166 2.465501 3.395398 3.199549 22 H 2.687644 2.100482 2.698978 3.530413 2.992318 21 22 21 H 0.000000 22 H 1.742896 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 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 2.821394 -0.334890 -0.849522 2 6 0 1.423128 0.159271 -0.583097 3 6 0 1.125805 1.517119 -0.529966 4 6 0 -0.166969 1.961496 -0.282725 5 6 0 -1.207475 1.051856 -0.080774 6 6 0 -0.906460 -0.313876 -0.136912 7 6 0 0.384314 -0.749681 -0.382241 8 1 0 0.578772 -1.814325 -0.417610 9 35 0 -2.294797 -1.602149 0.125374 10 8 0 -2.494131 1.399982 0.163850 11 6 0 -2.823048 2.780975 0.240055 12 1 0 -3.889801 2.816570 0.448530 13 1 0 -2.277395 3.275332 1.048808 14 1 0 -2.620385 3.291020 -0.706126 15 1 0 -0.361591 3.023949 -0.245706 16 1 0 1.912304 2.248334 -0.672051 17 6 0 3.801269 -0.110322 0.288032 18 8 0 4.900652 -0.891665 0.136648 19 1 0 5.500581 -0.677110 0.868511 20 8 0 3.678953 0.662728 1.200064 21 1 0 2.824788 -1.398346 -1.093294 22 1 0 3.255062 0.169721 -1.720763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9353382 0.3001183 0.2386235 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 459 symmetry adapted cartesian basis functions of A symmetry. There are 431 symmetry adapted basis functions of A symmetry. 431 basis functions, 676 primitive gaussians, 459 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1048.9217039486 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 431 RedAO= T EigKep= 2.05D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 8.79D-07 NBFU= 430 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 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) = -3148.37513883 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 430 NBasis= 431 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 430 NOA= 61 NOB= 61 NVA= 369 NVB= 369 **** Warning!!: The largest alpha MO coefficient is 0.12457860D+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= 22 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= 7.50D-13 3.33D-08 XBig12= 2.04D+02 3.51D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 7.50D-13 3.33D-08 XBig12= 3.80D-01 1.37D-01. 3 vectors produced by pass 2 Test12= 7.50D-13 3.33D-08 XBig12= 1.41D-03 1.11D-02. 3 vectors produced by pass 3 Test12= 7.50D-13 3.33D-08 XBig12= 5.02D-06 6.39D-04. 3 vectors produced by pass 4 Test12= 7.50D-13 3.33D-08 XBig12= 1.77D-08 3.00D-05. 3 vectors produced by pass 5 Test12= 7.50D-13 3.33D-08 XBig12= 7.80D-11 2.46D-06. 3 vectors produced by pass 6 Test12= 7.50D-13 3.33D-08 XBig12= 2.41D-13 1.10D-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 = 142.6021 Anisotropy = 41.9825 XX= 168.4315 YX= -9.7855 ZX= -0.1699 XY= -3.2645 YY= 132.6291 ZY= 5.3143 XZ= 14.5917 YZ= 0.3027 ZZ= 126.7458 Eigenvalues: 123.7119 133.5041 170.5905 2 C Isotropic = 51.7302 Anisotropy = 169.2951 XX= -33.1170 YX= 24.4335 ZX= 38.5083 XY= 22.2912 YY= 31.5929 ZY= -2.3754 XZ= 40.0109 YZ= -0.3288 ZZ= 156.7148 Eigenvalues: -47.6957 38.2928 164.5936 3 C Isotropic = 47.0794 Anisotropy = 174.8065 XX= -12.6525 YX= -43.3688 ZX= 33.6002 XY= -47.4082 YY= -4.2763 ZY= 8.2885 XZ= 28.0127 YZ= 13.9971 ZZ= 158.1670 Eigenvalues: -58.3110 35.9321 163.6170 4 C Isotropic = 69.5406 Anisotropy = 154.6262 XX= 58.7697 YX= 17.5630 ZX= 21.8851 XY= 0.0144 YY= -18.5717 ZY= 0.2701 XZ= 21.8420 YZ= -2.2627 ZZ= 168.4238 Eigenvalues: -19.6223 55.6194 172.6247 5 C Isotropic = 20.3774 Anisotropy = 137.3979 XX= -41.3054 YX= 25.5304 ZX= 29.6020 XY= 15.1801 YY= -3.3043 ZY= -2.7875 XZ= 32.2135 YZ= -6.3049 ZZ= 105.7420 Eigenvalues: -55.8179 4.9742 111.9760 6 C Isotropic = 49.0775 Anisotropy = 94.3086 XX= 20.3990 YX= -44.1198 ZX= 17.4009 XY= -30.3860 YY= 18.4963 ZY= 5.9265 XZ= 18.9270 YZ= 10.5228 ZZ= 108.3373 Eigenvalues: -20.5076 55.7903 111.9499 7 C Isotropic = 43.7486 Anisotropy = 131.3815 XX= 50.2122 YX= 20.4798 ZX= 14.5915 XY= 18.8229 YY= -48.3546 ZY= -2.8838 XZ= 10.5121 YZ= -1.1333 ZZ= 129.3881 Eigenvalues: -52.2325 52.1420 131.3362 8 H Isotropic = 24.5104 Anisotropy = 11.8660 XX= 31.8571 YX= 1.2497 ZX= -2.1335 XY= 1.6101 YY= 22.1401 ZY= 0.0141 XZ= -2.2359 YZ= 0.2147 ZZ= 19.5339 Eigenvalues: 19.1142 21.9958 32.4210 9 Br Isotropic = 2063.6138 Anisotropy = 1212.7319 XX= 2200.2145 YX= 638.4185 ZX= -85.8274 XY= 643.8150 YY= 2224.3535 ZY= -119.2485 XZ= -83.8967 YZ= -115.8701 ZZ= 1766.2735 Eigenvalues: 1568.4467 1750.2930 2872.1018 10 O Isotropic = 215.1144 Anisotropy = 88.0167 XX= 246.4672 YX= -3.7709 ZX= 5.3349 XY= 27.2593 YY= 126.4185 ZY= -5.7495 XZ= 6.7425 YZ= 0.1975 ZZ= 272.4574 Eigenvalues: 125.2042 246.3467 273.7921 11 C Isotropic = 127.1382 Anisotropy = 75.1465 XX= 105.2045 YX= -24.3829 ZX= -0.0523 XY= -19.8078 YY= 170.1065 ZY= 4.6010 XZ= 0.2865 YZ= 5.4741 ZZ= 106.1037 Eigenvalues: 98.0679 106.1109 177.2359 12 H Isotropic = 27.8177 Anisotropy = 8.5372 XX= 30.3967 YX= -2.1745 ZX= -1.3789 XY= -4.4017 YY= 29.5519 ZY= 0.8950 XZ= -1.3794 YZ= 0.4540 ZZ= 23.5046 Eigenvalues: 23.2385 26.7055 33.5092 13 H Isotropic = 28.2254 Anisotropy = 8.7886 XX= 25.8339 YX= -1.2156 ZX= -0.4226 XY= 0.7727 YY= 31.6340 ZY= 4.1782 XZ= -0.7154 YZ= 3.9677 ZZ= 27.2084 Eigenvalues: 24.6628 25.9290 34.0845 14 H Isotropic = 28.2371 Anisotropy = 8.8417 XX= 26.4408 YX= -2.5936 ZX= 0.7446 XY= -0.8496 YY= 31.7745 ZY= -4.1040 XZ= 1.0880 YZ= -3.1902 ZZ= 26.4961 Eigenvalues: 24.6326 25.9472 34.1316 15 H Isotropic = 25.0315 Anisotropy = 7.8948 XX= 29.8808 YX= 1.2219 ZX= -1.6908 XY= 0.3628 YY= 24.2268 ZY= -0.0900 XZ= -1.6708 YZ= -0.2000 ZZ= 20.9871 Eigenvalues: 20.6800 24.1199 30.2947 16 H Isotropic = 24.4853 Anisotropy = 7.5138 XX= 25.9960 YX= -3.3516 ZX= -0.6539 XY= -3.1231 YY= 26.4987 ZY= -0.0573 XZ= -0.0999 YZ= -0.6990 ZZ= 20.9612 Eigenvalues: 20.8300 23.1314 29.4945 17 C Isotropic = 5.1678 Anisotropy = 94.4330 XX= -66.8693 YX= 48.7616 ZX= -46.3666 XY= 60.1347 YY= 39.0436 ZY= 10.3456 XZ= -29.3977 YZ= 0.1315 ZZ= 43.3291 Eigenvalues: -99.4616 46.8418 68.1232 18 O Isotropic = 117.8294 Anisotropy = 215.1729 XX= 215.7908 YX= -46.4630 ZX= 10.3287 XY= -109.9021 YY= 126.8923 ZY= -86.0005 XZ= -81.9217 YZ= -39.5593 ZZ= 10.8051 Eigenvalues: -34.3217 126.5319 261.2780 19 H Isotropic = 26.3237 Anisotropy = 11.4231 XX= 31.0656 YX= 1.2507 ZX= 6.8096 XY= -1.5181 YY= 22.8794 ZY= -2.2636 XZ= 3.1915 YZ= -0.3246 ZZ= 25.0259 Eigenvalues: 21.4120 23.6199 33.9390 20 O Isotropic = -94.6895 Anisotropy = 551.8179 XX= -166.5421 YX= 227.8188 ZX= -55.5444 XY= 185.2050 YY= -20.4519 ZY= -231.6322 XZ= -104.5022 YZ= -222.1692 ZZ= -97.0745 Eigenvalues: -344.7625 -212.4951 273.1891 21 H Isotropic = 28.4285 Anisotropy = 4.8489 XX= 30.9784 YX= -1.1615 ZX= 0.5953 XY= -0.3792 YY= 30.3125 ZY= 1.7526 XZ= -0.4071 YZ= 2.2897 ZZ= 23.9945 Eigenvalues: 23.3908 30.2336 31.6611 22 H Isotropic = 28.2611 Anisotropy = 6.2833 XX= 29.6367 YX= 0.0437 ZX= -2.3730 XY= -0.9008 YY= 26.2169 ZY= -1.8997 XZ= -3.6401 YZ= -1.7688 ZZ= 28.9296 Eigenvalues: 24.5276 27.8058 32.4499 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.81492 -62.46903 -56.28897 -56.28500 -56.28481 Alpha occ. eigenvalues -- -19.18369 -19.16880 -19.12702 -10.31870 -10.25181 Alpha occ. eigenvalues -- -10.23434 -10.23033 -10.20424 -10.19343 -10.19025 Alpha occ. eigenvalues -- -10.18652 -10.18553 -8.68732 -6.51860 -6.50591 Alpha occ. eigenvalues -- -6.50533 -2.62895 -2.62530 -2.62493 -2.61477 Alpha occ. eigenvalues -- -2.61474 -1.12417 -1.08552 -1.03590 -0.88437 Alpha occ. eigenvalues -- -0.82166 -0.79509 -0.75270 -0.74105 -0.70333 Alpha occ. eigenvalues -- -0.63429 -0.62500 -0.58677 -0.54917 -0.52008 Alpha occ. eigenvalues -- -0.50680 -0.49905 -0.48498 -0.48175 -0.46906 Alpha occ. eigenvalues -- -0.46117 -0.44027 -0.42351 -0.42008 -0.40427 Alpha occ. eigenvalues -- -0.39969 -0.38315 -0.37451 -0.34476 -0.34070 Alpha occ. eigenvalues -- -0.33735 -0.31603 -0.29766 -0.28673 -0.25770 Alpha occ. eigenvalues -- -0.23251 Alpha virt. eigenvalues -- -0.03162 -0.01726 -0.01410 -0.01084 -0.00554 Alpha virt. eigenvalues -- -0.00038 0.01224 0.02071 0.03063 0.03410 Alpha virt. eigenvalues -- 0.04186 0.04366 0.05603 0.05702 0.06117 Alpha virt. eigenvalues -- 0.06821 0.07101 0.07833 0.08346 0.08536 Alpha virt. eigenvalues -- 0.09556 0.10232 0.10497 0.11789 0.11920 Alpha virt. eigenvalues -- 0.12239 0.13201 0.13677 0.13857 0.14637 Alpha virt. eigenvalues -- 0.15108 0.15324 0.15878 0.16526 0.17276 Alpha virt. eigenvalues -- 0.17760 0.17896 0.18594 0.18917 0.19171 Alpha virt. eigenvalues -- 0.19671 0.20414 0.21104 0.21391 0.21556 Alpha virt. eigenvalues -- 0.22178 0.22989 0.23592 0.23695 0.24185 Alpha virt. eigenvalues -- 0.24395 0.25334 0.25556 0.26310 0.26618 Alpha virt. eigenvalues -- 0.27056 0.27321 0.28013 0.28656 0.29112 Alpha virt. eigenvalues -- 0.30258 0.30432 0.31018 0.31739 0.32224 Alpha virt. eigenvalues -- 0.33019 0.33091 0.33988 0.34573 0.35008 Alpha virt. eigenvalues -- 0.35524 0.36896 0.37208 0.38013 0.39669 Alpha virt. eigenvalues -- 0.40459 0.42183 0.42863 0.43846 0.46426 Alpha virt. eigenvalues -- 0.47086 0.47599 0.48450 0.49953 0.50427 Alpha virt. eigenvalues -- 0.51193 0.51870 0.52287 0.52852 0.54214 Alpha virt. eigenvalues -- 0.54564 0.55333 0.56681 0.56949 0.57401 Alpha virt. eigenvalues -- 0.58093 0.58707 0.59735 0.60464 0.60785 Alpha virt. eigenvalues -- 0.62279 0.62598 0.62851 0.63245 0.64152 Alpha virt. eigenvalues -- 0.65669 0.66318 0.66976 0.67451 0.68149 Alpha virt. eigenvalues -- 0.69479 0.70100 0.71226 0.72234 0.73016 Alpha virt. eigenvalues -- 0.73120 0.74116 0.76322 0.77090 0.78143 Alpha virt. eigenvalues -- 0.79349 0.80240 0.81322 0.82108 0.83180 Alpha virt. eigenvalues -- 0.83746 0.84503 0.85095 0.86764 0.87485 Alpha virt. eigenvalues -- 0.88990 0.90516 0.91765 0.93566 0.94158 Alpha virt. eigenvalues -- 0.97298 0.98119 0.99078 1.00257 1.01267 Alpha virt. eigenvalues -- 1.02681 1.04358 1.05709 1.06333 1.06625 Alpha virt. eigenvalues -- 1.08160 1.08835 1.10270 1.11808 1.13883 Alpha virt. eigenvalues -- 1.14786 1.16004 1.16507 1.17785 1.19430 Alpha virt. eigenvalues -- 1.20572 1.21343 1.22504 1.24764 1.25440 Alpha virt. eigenvalues -- 1.26837 1.28199 1.29274 1.30925 1.31761 Alpha virt. eigenvalues -- 1.32784 1.34253 1.35250 1.36660 1.37238 Alpha virt. eigenvalues -- 1.38539 1.40310 1.42370 1.42976 1.44142 Alpha virt. eigenvalues -- 1.48489 1.51450 1.52323 1.54228 1.55890 Alpha virt. eigenvalues -- 1.57074 1.57737 1.59240 1.61759 1.64942 Alpha virt. eigenvalues -- 1.65488 1.66736 1.69765 1.71673 1.72922 Alpha virt. eigenvalues -- 1.74503 1.74771 1.77817 1.80115 1.81809 Alpha virt. eigenvalues -- 1.84028 1.84795 1.86783 1.88060 1.88909 Alpha virt. eigenvalues -- 1.91154 1.91945 1.93189 1.96840 1.97538 Alpha virt. eigenvalues -- 1.99085 2.01672 2.03494 2.04093 2.04989 Alpha virt. eigenvalues -- 2.12189 2.13661 2.15421 2.18032 2.19004 Alpha virt. eigenvalues -- 2.20367 2.21798 2.23622 2.26253 2.29133 Alpha virt. eigenvalues -- 2.30632 2.31703 2.34580 2.35608 2.38308 Alpha virt. eigenvalues -- 2.38405 2.39274 2.40879 2.45517 2.51104 Alpha virt. eigenvalues -- 2.52196 2.55808 2.60134 2.60456 2.61721 Alpha virt. eigenvalues -- 2.62527 2.66337 2.66965 2.68467 2.75517 Alpha virt. eigenvalues -- 2.77147 2.79705 2.80759 2.82537 2.84004 Alpha virt. eigenvalues -- 2.85214 2.87170 2.88989 2.91459 2.92966 Alpha virt. eigenvalues -- 2.96700 2.97525 3.02204 3.05678 3.08613 Alpha virt. eigenvalues -- 3.09240 3.12312 3.12686 3.13487 3.16384 Alpha virt. eigenvalues -- 3.20156 3.22958 3.24312 3.25396 3.26821 Alpha virt. eigenvalues -- 3.29725 3.31388 3.32601 3.34823 3.36657 Alpha virt. eigenvalues -- 3.38572 3.39229 3.40259 3.41136 3.42093 Alpha virt. eigenvalues -- 3.44018 3.46421 3.48246 3.51952 3.53761 Alpha virt. eigenvalues -- 3.54251 3.55993 3.56220 3.57390 3.59027 Alpha virt. eigenvalues -- 3.59943 3.61122 3.62460 3.63744 3.65043 Alpha virt. eigenvalues -- 3.66540 3.68296 3.70987 3.75051 3.75903 Alpha virt. eigenvalues -- 3.76214 3.79837 3.84348 3.87654 3.91245 Alpha virt. eigenvalues -- 3.91860 3.94598 3.95202 3.97453 4.01966 Alpha virt. eigenvalues -- 4.07116 4.12043 4.13249 4.16127 4.19863 Alpha virt. eigenvalues -- 4.24400 4.29230 4.36289 4.47579 4.50062 Alpha virt. eigenvalues -- 4.68833 4.75389 4.87479 4.97989 5.03145 Alpha virt. eigenvalues -- 5.06450 5.23316 5.25968 5.45654 5.48221 Alpha virt. eigenvalues -- 5.76380 5.89168 6.11362 6.20844 6.26300 Alpha virt. eigenvalues -- 6.28685 6.44307 6.46768 6.75604 6.80632 Alpha virt. eigenvalues -- 6.84775 6.95249 6.97653 6.99524 7.00336 Alpha virt. eigenvalues -- 7.02901 7.08532 7.09274 7.12475 7.21568 Alpha virt. eigenvalues -- 7.28972 7.35030 7.44386 7.51117 7.58112 Alpha virt. eigenvalues -- 7.71525 7.91782 23.65092 23.92815 23.98532 Alpha virt. eigenvalues -- 24.02681 24.03502 24.07827 24.12538 24.13361 Alpha virt. eigenvalues -- 24.20978 48.14471 49.92097 50.00098 50.05067 Alpha virt. eigenvalues -- 289.78810 289.91836 290.134071020.98967 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.729976 -1.368843 0.268217 0.125473 -0.187053 0.150158 2 C -1.368843 8.205936 -0.634078 -0.082843 -0.496499 -1.071158 3 C 0.268217 -0.634078 8.361318 -0.290029 -1.094387 0.516126 4 C 0.125473 -0.082843 -0.290029 8.100595 0.596576 -2.479655 5 C -0.187053 -0.496499 -1.094387 0.596576 9.075535 -0.474443 6 C 0.150158 -1.071158 0.516126 -2.479655 -0.474443 8.826508 7 C -0.243300 0.872741 -1.013731 -0.382264 -1.338753 0.838271 8 H 0.018608 -0.062998 0.038857 -0.005202 -0.018737 -0.021991 9 Br -0.011620 0.086882 0.015683 -0.051452 -0.015409 -0.047913 10 O -0.007905 -0.026543 0.009243 0.250257 0.409941 -0.661594 11 C -0.004264 0.003665 -0.039021 -0.141291 -0.089025 0.074160 12 H 0.000034 -0.000210 -0.004601 -0.025173 0.018578 0.025203 13 H -0.000162 0.003098 0.021677 0.029561 -0.057455 -0.004218 14 H 0.000146 -0.001859 0.012775 0.026144 -0.033803 -0.004200 15 H 0.008239 0.059556 -0.004804 0.470102 -0.153857 -0.032829 16 H -0.019633 0.028105 0.292180 0.011951 0.001645 -0.016434 17 C 0.103916 -0.053725 0.090487 -0.032071 -0.023641 -0.006871 18 O -0.048186 0.051474 -0.009267 -0.005644 0.000029 -0.001993 19 H -0.005133 -0.016315 0.004986 0.000140 0.000026 0.000782 20 O -0.053752 0.109388 -0.031106 -0.033908 -0.006416 0.008955 21 H 0.495160 -0.201612 0.003574 -0.004790 0.001447 0.027445 22 H 0.429035 -0.015368 0.027101 0.003006 0.000464 -0.005942 7 8 9 10 11 12 1 C -0.243300 0.018608 -0.011620 -0.007905 -0.004264 0.000034 2 C 0.872741 -0.062998 0.086882 -0.026543 0.003665 -0.000210 3 C -1.013731 0.038857 0.015683 0.009243 -0.039021 -0.004601 4 C -0.382264 -0.005202 -0.051452 0.250257 -0.141291 -0.025173 5 C -1.338753 -0.018737 -0.015409 0.409941 -0.089025 0.018578 6 C 0.838271 -0.021991 -0.047913 -0.661594 0.074160 0.025203 7 C 6.845497 0.375534 0.157521 -0.032018 0.030087 0.002964 8 H 0.375534 0.564929 -0.005771 -0.000218 0.000001 -0.000000 9 Br 0.157521 -0.005771 34.932683 -0.033200 -0.001658 0.000658 10 O -0.032018 -0.000218 -0.033200 8.413785 0.221144 -0.055392 11 C 0.030087 0.000001 -0.001658 0.221144 4.855175 0.407129 12 H 0.002964 -0.000000 0.000658 -0.055392 0.407129 0.542230 13 H -0.001771 -0.000001 -0.000779 -0.029713 0.415557 -0.027264 14 H -0.004134 -0.000001 -0.000643 -0.032637 0.411362 -0.027505 15 H 0.003979 0.000069 -0.001646 -0.008929 -0.002993 0.000254 16 H 0.036446 -0.000410 -0.000208 -0.000328 0.001167 -0.000002 17 C 0.004505 0.002821 -0.002170 -0.000662 -0.000654 -0.000004 18 O -0.024875 -0.000272 0.000024 0.000002 0.000005 0.000000 19 H 0.002768 0.000018 -0.000001 -0.000000 -0.000001 0.000000 20 O 0.011676 0.000205 -0.000023 0.000040 0.000057 0.000000 21 H 0.015374 0.005592 0.000133 -0.000015 -0.000045 0.000000 22 H -0.029925 0.000168 0.000019 -0.000009 0.000014 -0.000000 13 14 15 16 17 18 1 C -0.000162 0.000146 0.008239 -0.019633 0.103916 -0.048186 2 C 0.003098 -0.001859 0.059556 0.028105 -0.053725 0.051474 3 C 0.021677 0.012775 -0.004804 0.292180 0.090487 -0.009267 4 C 0.029561 0.026144 0.470102 0.011951 -0.032071 -0.005644 5 C -0.057455 -0.033803 -0.153857 0.001645 -0.023641 0.000029 6 C -0.004218 -0.004200 -0.032829 -0.016434 -0.006871 -0.001993 7 C -0.001771 -0.004134 0.003979 0.036446 0.004505 -0.024875 8 H -0.000001 -0.000001 0.000069 -0.000410 0.002821 -0.000272 9 Br -0.000779 -0.000643 -0.001646 -0.000208 -0.002170 0.000024 10 O -0.029713 -0.032637 -0.008929 -0.000328 -0.000662 0.000002 11 C 0.415557 0.411362 -0.002993 0.001167 -0.000654 0.000005 12 H -0.027264 -0.027505 0.000254 -0.000002 -0.000004 0.000000 13 H 0.563457 -0.049629 -0.001353 0.000045 0.000022 -0.000000 14 H -0.049629 0.569782 -0.001423 0.000039 0.000012 0.000000 15 H -0.001353 -0.001423 0.580389 -0.006385 0.000301 -0.000003 16 H 0.000045 0.000039 -0.006385 0.585652 0.000728 -0.000235 17 C 0.000022 0.000012 0.000301 0.000728 4.913383 0.268954 18 O -0.000000 0.000000 -0.000003 -0.000235 0.268954 8.003309 19 H 0.000000 -0.000000 0.000000 0.000006 0.000617 0.254450 20 O -0.000000 -0.000001 -0.000008 -0.003457 0.414985 -0.095947 21 H -0.000000 0.000000 0.000020 0.000118 0.006630 -0.002588 22 H -0.000001 0.000001 -0.000018 0.001553 -0.077865 0.001499 19 20 21 22 1 C -0.005133 -0.053752 0.495160 0.429035 2 C -0.016315 0.109388 -0.201612 -0.015368 3 C 0.004986 -0.031106 0.003574 0.027101 4 C 0.000140 -0.033908 -0.004790 0.003006 5 C 0.000026 -0.006416 0.001447 0.000464 6 C 0.000782 0.008955 0.027445 -0.005942 7 C 0.002768 0.011676 0.015374 -0.029925 8 H 0.000018 0.000205 0.005592 0.000168 9 Br -0.000001 -0.000023 0.000133 0.000019 10 O -0.000000 0.000040 -0.000015 -0.000009 11 C -0.000001 0.000057 -0.000045 0.000014 12 H 0.000000 0.000000 0.000000 -0.000000 13 H 0.000000 -0.000000 -0.000000 -0.000001 14 H -0.000000 -0.000001 0.000000 0.000001 15 H 0.000000 -0.000008 0.000020 -0.000018 16 H 0.000006 -0.003457 0.000118 0.001553 17 C 0.000617 0.414985 0.006630 -0.077865 18 O 0.254450 -0.095947 -0.002588 0.001499 19 H 0.435443 0.028520 0.000466 -0.000628 20 O 0.028520 8.105152 0.001492 -0.006451 21 H 0.000466 0.001492 0.540780 -0.028072 22 H -0.000628 -0.006451 -0.028072 0.544291 Mulliken charges: 1 1 C -0.379110 2 C 0.611205 3 C -0.541198 4 C -0.079482 5 C -0.114763 6 C 0.361634 7 C -0.126591 8 H 0.108799 9 Br -0.021111 10 O -0.415249 11 C -0.140572 12 H 0.143101 13 H 0.138929 14 H 0.135575 15 H 0.091338 16 H 0.087458 17 C 0.390301 18 O -0.390737 19 H 0.293855 20 O -0.449399 21 H 0.138889 22 H 0.157129 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.083093 2 C 0.611205 3 C -0.453740 4 C 0.011856 5 C -0.114763 6 C 0.361634 7 C -0.017792 9 Br -0.021111 10 O -0.415249 11 C 0.277033 17 C 0.390301 18 O -0.096882 20 O -0.449399 Electronic spatial extent (au): = 4190.8595 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1593 Y= 1.8529 Z= -1.2348 Tot= 2.5103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.0334 YY= -79.7505 ZZ= -91.4906 XY= -9.6170 XZ= -2.8226 YZ= -2.2143 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7248 YY= 4.0077 ZZ= -7.7325 XY= -9.6170 XZ= -2.8226 YZ= -2.2143 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4798 YYY= -17.5944 ZZZ= 8.9485 XYY= -41.3370 XXY= -7.3974 XXZ= 15.0141 XZZ= -16.9148 YZZ= -18.9584 YYZ= 2.9363 XYZ= -14.0492 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3038.3888 YYYY= -1098.4003 ZZZZ= -243.7046 XXXY= 1.9173 XXXZ= 125.2785 YYYX= 41.8480 YYYZ= -1.2085 ZZZX= -4.2619 ZZZY= -4.5510 XXYY= -744.4565 XXZZ= -624.5122 YYZZ= -241.3896 XXYZ= -57.8547 YYXZ= -11.8086 ZZXY= 10.9323 N-N= 1.048921703949D+03 E-N=-9.593093888539D+03 KE= 3.143347623033D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-311+G(2d,p)\C9H9Br1O3\ESSELMAN\18-May -2025\0\\#N B3LYP/6-311+G(2d,p) NMR\\C9H10O3 brominated 4′-methoxyph enylacetic acid C1 3\\0,1\C\C,1,1.506759829\C,2,1.39103381,1,121.68468 36\C,3,1.389195323,2,121.1951294,1,-179.9582682,0\C,4,1.39673973,3,120 .7074708,2,-0.03796634,0\C,5,1.399637596,4,117.9998553,3,-0.06890884,0 \C,2,1.394873255,3,118.125841,4,0.07217331,0\H,7,1.082835041,2,120.148 6753,3,179.9341738,0\Br,6,1.912046258,7,119.2912119,2,179.785697,0\O,5 ,1.35518127,4,124.4776776,3,-179.9160611,0\C,10,1.421666368,5,118.6118 205,4,-0.81823533,0\H,11,1.087515882,10,105.605527,5,-179.5517637,0\H, 11,1.093712693,10,111.3016877,5,-60.87848243,0\H,11,1.093835764,10,111 .3286589,5,61.79907961,0\H,4,1.080765704,5,120.0742786,6,-179.9413732, 0\H,3,1.083256295,4,118.8865129,5,-179.3671334,0\C,1,1.518095816,2,114 .7068587,3,70.77142567,0\O,17,1.357223998,1,110.7382824,2,162.9416984, 0\H,18,0.970346383,17,106.8213606,1,177.6954043,0\O,17,1.201819402,1,1 26.7344839,2,-18.70892498,0\H,1,1.091043066,2,111.2269966,3,-166.25087 82,0\H,1,1.096248638,2,110.8959387,3,-48.98107834,0\\Version=ES64L-G16 RevC.01\State=1-A\HF=-3148.3751388\RMSD=4.500e-09\Dipole=0.8665544,0.3 893356,-0.2700824\Quadrupole=-1.1363485,-6.2391762,7.3755247,2.9034795 ,5.191138,0.5901049\PG=C01 [X(C9H9Br1O3)]\\@ The archive entry for this job was punched. "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 33 minutes 58.0 seconds. Elapsed time: 0 days 0 hours 2 minutes 13.8 seconds. File lengths (MBytes): RWF= 108 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Sun May 18 11:26:03 2025.