Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262042/Gau-190545.inp" -scrdir="/scratch/webmo-1704971/262042/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 190547. 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 2 ----------------------------------------------------- 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 H 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 Br 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 1.50296 B2 1.3901 B3 1.39099 B4 1.39328 B5 1.39663 B6 1.40044 B7 1.0842 B8 1.08224 B9 1.36027 B10 1.42201 B11 1.08759 B12 1.09387 B13 1.09399 B14 1.07886 B15 1.92537 B16 1.51837 B17 1.3569 B18 0.97013 B19 1.20133 B20 1.09396 B21 1.09134 A1 123.50822 A2 122.89837 A3 119.14207 A4 119.50522 A5 116.29545 A6 118.58509 A7 121.2966 A8 124.2588 A9 118.54173 A10 105.80763 A11 111.26603 A12 111.30137 A13 121.46086 A14 116.71095 A15 114.296 A16 110.64342 A17 106.77156 A18 126.67395 A19 110.06162 A20 111.93287 D1 -179.82349 D2 0.08229 D3 -0.14108 D4 0.03693 D5 -179.86913 D6 -179.9214 D7 -179.9928 D8 -0.83206 D9 -179.54344 D10 -60.81537 D11 61.74291 D12 179.92187 D13 -179.94504 D14 81.59506 D15 -170.71573 D16 -178.63614 D17 10.73597 D18 -158.78073 D19 -41.1588 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 1.502957 3 6 0 1.159071 0.000000 2.270368 4 6 0 1.144269 -0.003598 3.661272 5 6 0 -0.079787 -0.009137 4.326767 6 6 0 -1.264686 -0.007973 3.587444 7 6 0 -1.210408 -0.003059 2.207325 8 1 0 -2.137608 -0.005339 1.645377 9 1 0 -2.210824 -0.011543 4.112847 10 8 0 -0.215513 -0.012877 5.680239 11 6 0 0.959574 -0.029217 6.480878 12 1 0 0.615128 -0.037695 7.512446 13 1 0 1.557285 -0.925240 6.289997 14 1 0 1.569777 0.862440 6.309344 15 1 0 2.078519 -0.003056 4.200814 16 35 0 2.888082 0.005937 1.423299 17 6 0 0.202281 -1.369028 -0.624735 18 8 0 0.393303 -1.260340 -1.963721 19 1 0 0.493862 -2.162388 -2.306278 20 8 0 0.177242 -2.427519 -0.057139 21 1 0 -0.957916 0.371922 -0.375262 22 1 0 0.762186 0.666276 -0.407637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502957 0.000000 3 C 2.549121 1.390095 0.000000 4 C 3.835920 2.442885 1.390988 0.000000 5 C 4.327512 2.824951 2.400755 1.393279 0.000000 6 C 3.803847 2.438151 2.758505 2.410090 1.396633 7 C 2.517415 1.400439 2.370319 2.767393 2.402160 8 H 2.697529 2.142354 3.355404 3.851565 3.380014 9 H 4.669410 3.420439 3.840710 3.385355 2.141749 10 O 5.684341 4.182858 3.676529 2.434198 1.360266 11 C 6.551597 5.069649 4.215335 2.825764 2.391835 12 H 7.537682 6.041007 5.270358 3.887504 3.260717 13 H 6.545630 5.118296 4.143918 2.816061 2.715423 14 H 6.558645 5.129265 4.150399 2.818398 2.722375 15 H 4.686906 3.405684 2.138227 1.078856 2.161987 16 Br 3.219757 2.889186 1.925368 2.837164 4.151939 17 C 1.518371 2.538154 3.342350 4.595824 5.142590 18 O 2.366293 3.709582 4.483566 5.812392 6.431139 19 H 3.199803 4.407958 5.105303 6.379268 6.997345 20 O 2.434651 2.891049 3.503445 4.542809 5.013309 21 H 1.093961 2.140943 3.408712 4.566597 4.798478 22 H 1.091338 2.162226 2.788037 4.141345 4.855891 6 7 8 9 10 6 C 0.000000 7 C 1.381194 0.000000 8 H 2.129231 1.084201 0.000000 9 H 1.082238 2.152190 2.468564 0.000000 10 O 2.341064 3.612623 4.469298 2.537319 0.000000 11 C 3.649623 4.792991 5.742402 3.957185 1.422013 12 H 4.352037 5.610533 6.480826 4.420855 2.011855 13 H 4.013564 5.017843 6.005909 4.446737 2.084952 14 H 4.024990 5.030415 6.020825 4.458856 2.085477 15 H 3.399010 3.845911 4.930111 4.290254 2.729722 16 Br 4.682862 4.172816 5.030607 5.764791 5.268225 17 C 4.663359 3.447046 3.533856 5.487306 6.462693 18 O 5.927291 4.642227 4.583244 6.727975 7.768973 19 H 6.516897 5.285816 5.214697 7.290173 8.301088 20 O 4.606120 3.596022 3.758197 5.378530 6.237168 21 H 3.992677 2.621854 2.370017 4.675463 6.112964 22 H 4.530286 3.343226 3.615901 5.452798 6.203175 11 12 13 14 15 11 C 0.000000 12 H 1.087588 0.000000 13 H 1.093869 1.780387 0.000000 14 H 1.093995 1.780183 1.787828 0.000000 15 H 2.539964 3.620721 2.342391 2.335338 0.000000 16 Br 5.412899 6.499687 5.130580 5.132734 2.893105 17 C 7.270373 8.255701 7.060205 7.411542 5.354630 18 O 8.552636 9.557290 8.342122 8.621711 6.513233 19 H 9.054359 10.046709 8.749705 9.194353 7.036767 20 O 7.007822 7.949945 6.666896 7.300349 5.255762 21 H 7.130522 8.053458 7.241170 7.163365 5.504636 22 H 6.926349 7.952667 6.929892 6.768199 4.839272 16 17 18 19 20 16 Br 0.000000 17 C 3.646710 0.000000 18 O 4.393095 1.356903 0.000000 19 H 4.933930 1.882027 0.970127 0.000000 20 O 3.932182 1.201330 2.245894 2.286737 0.000000 21 H 4.261510 2.106942 2.648259 3.501315 3.037541 22 H 2.882327 2.122048 2.503862 3.417334 3.168055 21 22 21 H 0.000000 22 H 1.745407 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 1.836760 -0.975903 -0.831301 2 6 0 0.363453 -0.874365 -0.552131 3 6 0 -0.275492 0.316245 -0.225692 4 6 0 -1.639786 0.395045 0.033805 5 6 0 -2.410881 -0.763568 -0.031415 6 6 0 -1.802196 -1.977454 -0.357863 7 6 0 -0.444841 -2.016512 -0.610370 8 1 0 0.015757 -2.965829 -0.859646 9 1 0 -2.409129 -2.872141 -0.406920 10 8 0 -3.750281 -0.806127 0.202082 11 6 0 -4.417425 0.399626 0.553079 12 1 0 -5.460864 0.129433 0.698262 13 1 0 -4.017955 0.818341 1.481331 14 1 0 -4.342777 1.142420 -0.246614 15 1 0 -2.077431 1.349473 0.281723 16 35 0 0.722899 1.958769 -0.114470 17 6 0 2.704112 -1.057156 0.412302 18 8 0 4.016690 -0.941063 0.088501 19 1 0 4.517270 -1.022084 0.915545 20 8 0 2.327087 -1.227258 1.540181 21 1 0 2.047073 -1.877791 -1.413639 22 1 0 2.196428 -0.138885 -1.432183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8587991 0.3897447 0.2904125 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 1080.8120607099 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= 1.92D-06 NBF= 431 NBsUse= 430 1.00D-06 EigRej= 7.97D-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) = -3148.37739944 A.U. after 15 cycles NFock= 15 Conv=0.43D-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 0.12631135D+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= 1.77D+02 2.37D+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= 3.95D-01 1.42D-01. 3 vectors produced by pass 2 Test12= 7.50D-13 3.33D-08 XBig12= 1.91D-03 1.45D-02. 3 vectors produced by pass 3 Test12= 7.50D-13 3.33D-08 XBig12= 9.05D-06 5.11D-04. 3 vectors produced by pass 4 Test12= 7.50D-13 3.33D-08 XBig12= 2.38D-08 3.10D-05. 3 vectors produced by pass 5 Test12= 7.50D-13 3.33D-08 XBig12= 8.61D-11 2.02D-06. 3 vectors produced by pass 6 Test12= 7.50D-13 3.33D-08 XBig12= 2.49D-13 1.14D-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 = 141.3753 Anisotropy = 38.1442 XX= 164.8537 YX= -2.3517 ZX= -0.6006 XY= -6.5454 YY= 129.5712 ZY= 2.9930 XZ= 15.6665 YZ= 1.8799 ZZ= 129.7009 Eigenvalues: 125.3576 131.9635 166.8047 2 C Isotropic = 50.9709 Anisotropy = 161.5803 XX= -36.4083 YX= 1.0627 ZX= 35.2026 XY= -2.9130 YY= 40.7577 ZY= -20.8540 XZ= 35.4882 YZ= -20.7261 ZZ= 148.5632 Eigenvalues: -43.0327 37.2542 158.6911 3 C Isotropic = 33.1653 Anisotropy = 106.4055 XX= 17.2035 YX= -50.4460 ZX= 5.8740 XY= -46.7478 YY= -19.3513 ZY= -13.3175 XZ= -0.7554 YZ= -14.1147 ZZ= 101.6438 Eigenvalues: -53.6192 49.0129 104.1023 4 C Isotropic = 66.1486 Anisotropy = 126.5042 XX= 53.2407 YX= 35.0927 ZX= 23.8566 XY= 14.0208 YY= 4.4579 ZY= -28.5463 XZ= 19.9775 YZ= -34.3247 ZZ= 140.7472 Eigenvalues: -14.8241 62.7852 150.4847 5 C Isotropic = 16.5882 Anisotropy = 136.5101 XX= -55.5795 YX= 5.8213 ZX= 30.8419 XY= -3.2789 YY= 6.4408 ZY= -17.2523 XZ= 30.6706 YZ= -17.4478 ZZ= 98.9032 Eigenvalues: -61.7842 3.9538 107.5949 6 C Isotropic = 62.5293 Anisotropy = 145.8417 XX= 33.1554 YX= -39.4190 ZX= 15.8135 XY= -36.8014 YY= 1.4820 ZY= -21.4596 XZ= 17.0523 YZ= -21.0344 ZZ= 152.9504 Eigenvalues: -24.3823 52.2131 159.7571 7 C Isotropic = 45.3553 Anisotropy = 163.0399 XX= 28.3221 YX= 30.2547 ZX= 26.7838 XY= 35.6758 YY= -35.8432 ZY= -39.7174 XZ= 20.1650 YZ= -38.9772 ZZ= 143.5871 Eigenvalues: -59.9001 41.9175 154.0486 8 H Isotropic = 24.6841 Anisotropy = 7.2798 XX= 27.9077 YX= 2.9605 ZX= -0.5908 XY= 2.5145 YY= 24.9381 ZY= 0.8212 XZ= -0.4334 YZ= 1.0708 ZZ= 21.2067 Eigenvalues: 20.7542 23.7609 29.5373 9 H Isotropic = 24.9209 Anisotropy = 5.5708 XX= 27.2506 YX= -1.8725 ZX= -1.3606 XY= -1.2277 YY= 25.7526 ZY= 1.0792 XZ= -1.1945 YZ= 1.1696 ZZ= 21.7595 Eigenvalues: 21.3286 24.7993 28.6348 10 O Isotropic = 219.9163 Anisotropy = 77.4833 XX= 252.1370 YX= 17.9047 ZX= 6.8144 XY= 57.1061 YY= 143.1957 ZY= -34.0198 XZ= 14.5536 YZ= -24.1639 ZZ= 264.4161 Eigenvalues: 124.6756 263.5014 271.5718 11 C Isotropic = 127.2981 Anisotropy = 73.9551 XX= 121.0534 YX= -35.5640 ZX= -9.5551 XY= -31.1948 YY= 150.2852 ZY= 14.2706 XZ= -8.3970 YZ= 15.1541 ZZ= 110.5556 Eigenvalues: 99.1905 106.1022 176.6015 12 H Isotropic = 27.9701 Anisotropy = 8.1778 XX= 32.4623 YX= -0.6063 ZX= -1.7415 XY= -2.6758 YY= 27.2607 ZY= 1.1507 XZ= -2.1019 YZ= 0.7789 ZZ= 24.1874 Eigenvalues: 23.6564 26.8320 33.4220 13 H Isotropic = 28.2872 Anisotropy = 7.4998 XX= 27.1763 YX= -1.9950 ZX= -2.2647 XY= 0.2512 YY= 28.6164 ZY= 3.9014 XZ= -1.8056 YZ= 3.5417 ZZ= 29.0689 Eigenvalues: 24.7975 26.7770 33.2871 14 H Isotropic = 28.2887 Anisotropy = 7.5855 XX= 28.4851 YX= -3.6526 ZX= 0.9614 XY= -1.6522 YY= 30.9311 ZY= -2.6763 XZ= 1.3373 YZ= -1.5003 ZZ= 25.4499 Eigenvalues: 24.7224 26.7981 33.3457 15 H Isotropic = 24.8895 Anisotropy = 12.8532 XX= 31.9447 YX= 3.7132 ZX= -1.6248 XY= 3.6135 YY= 23.3600 ZY= -0.0077 XZ= -1.5928 YZ= -0.0157 ZZ= 19.3638 Eigenvalues: 19.1001 22.1101 33.4583 16 Br Isotropic = 1991.7122 Anisotropy = 1294.4339 XX= 1850.5471 YX= 513.1963 ZX= 37.4721 XY= 618.8782 YY= 2533.8735 ZY= 58.3900 XZ= 47.7468 YZ= -13.4746 ZZ= 1590.7161 Eigenvalues: 1521.1124 1599.3562 2854.6682 17 C Isotropic = 5.8422 Anisotropy = 95.7823 XX= -92.3104 YX= -6.0042 ZX= -40.2630 XY= -9.7455 YY= 68.9354 ZY= 1.2233 XZ= -14.9175 YZ= 2.1372 ZZ= 40.9014 Eigenvalues: -98.1262 45.9556 69.6970 18 O Isotropic = 118.3223 Anisotropy = 218.1302 XX= 260.2225 YX= 3.4840 ZX= 30.3746 XY= 14.0026 YY= 127.5775 ZY= 17.5600 XZ= -91.5604 YZ= 15.9236 ZZ= -32.8332 Eigenvalues: -37.8567 129.0812 263.7424 19 H Isotropic = 26.2981 Anisotropy = 11.7161 XX= 30.4910 YX= -1.2411 ZX= 8.2465 XY= -0.8522 YY= 23.8739 ZY= -0.0442 XZ= 3.3387 YZ= -0.0837 ZZ= 24.5293 Eigenvalues: 20.9125 23.8729 34.1088 20 O Isotropic = -99.0334 Anisotropy = 549.5902 XX= -300.7648 YX= -46.2939 ZX= 90.7196 XY= -35.6676 YY= 258.0166 ZY= 57.1064 XZ= 31.9023 YZ= 66.4577 ZZ= -254.3521 Eigenvalues: -350.9645 -213.4958 267.3600 21 H Isotropic = 28.4831 Anisotropy = 6.3316 XX= 29.6087 YX= -1.1572 ZX= -0.6232 XY= -0.3360 YY= 29.3307 ZY= 3.9273 XZ= -1.5350 YZ= 4.1730 ZZ= 26.5099 Eigenvalues: 23.5974 29.1477 32.7042 22 H Isotropic = 27.8278 Anisotropy = 4.2369 XX= 28.8823 YX= -0.5075 ZX= -1.6307 XY= -1.6743 YY= 28.9022 ZY= -0.7937 XZ= -3.9234 YZ= -1.0255 ZZ= 25.6987 Eigenvalues: 23.7424 29.0886 30.6523 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 -- -482.82182 -62.47604 -56.29586 -56.29201 -56.29191 Alpha occ. eigenvalues -- -19.17902 -19.16889 -19.12242 -10.31435 -10.24936 Alpha occ. eigenvalues -- -10.23982 -10.23461 -10.20138 -10.19800 -10.19023 Alpha occ. eigenvalues -- -10.18953 -10.18139 -8.69433 -6.52527 -6.51295 Alpha occ. eigenvalues -- -6.51270 -2.63568 -2.63207 -2.63194 -2.62211 Alpha occ. eigenvalues -- -2.62208 -1.11957 -1.08353 -1.03146 -0.88872 Alpha occ. eigenvalues -- -0.81561 -0.80405 -0.74965 -0.74656 -0.70276 Alpha occ. eigenvalues -- -0.63035 -0.62574 -0.58968 -0.54504 -0.51850 Alpha occ. eigenvalues -- -0.50766 -0.49755 -0.48447 -0.48001 -0.47411 Alpha occ. eigenvalues -- -0.45738 -0.43772 -0.42744 -0.41783 -0.39894 Alpha occ. eigenvalues -- -0.39679 -0.38648 -0.37534 -0.35078 -0.34573 Alpha occ. eigenvalues -- -0.33624 -0.31068 -0.29738 -0.29243 -0.26000 Alpha occ. eigenvalues -- -0.23665 Alpha virt. eigenvalues -- -0.03213 -0.02123 -0.01743 -0.00656 -0.00396 Alpha virt. eigenvalues -- 0.00206 0.01335 0.02017 0.02842 0.03311 Alpha virt. eigenvalues -- 0.03993 0.04772 0.05495 0.05805 0.06208 Alpha virt. eigenvalues -- 0.06606 0.07341 0.08700 0.09081 0.09163 Alpha virt. eigenvalues -- 0.09414 0.10139 0.10688 0.11001 0.11699 Alpha virt. eigenvalues -- 0.12362 0.12969 0.13249 0.13723 0.14361 Alpha virt. eigenvalues -- 0.14847 0.15722 0.16706 0.16748 0.17092 Alpha virt. eigenvalues -- 0.17546 0.18114 0.18499 0.19122 0.19509 Alpha virt. eigenvalues -- 0.20212 0.20581 0.20671 0.21412 0.21721 Alpha virt. eigenvalues -- 0.22031 0.22585 0.23179 0.23221 0.23661 Alpha virt. eigenvalues -- 0.24773 0.25163 0.25489 0.25960 0.26096 Alpha virt. eigenvalues -- 0.27032 0.27110 0.28623 0.28953 0.29474 Alpha virt. eigenvalues -- 0.30026 0.30943 0.31627 0.32179 0.32905 Alpha virt. eigenvalues -- 0.33073 0.33589 0.34010 0.34486 0.35794 Alpha virt. eigenvalues -- 0.36165 0.36670 0.37142 0.38774 0.39516 Alpha virt. eigenvalues -- 0.40802 0.42000 0.42844 0.44392 0.45298 Alpha virt. eigenvalues -- 0.45999 0.47396 0.48049 0.49077 0.49879 Alpha virt. eigenvalues -- 0.50284 0.51678 0.52034 0.53342 0.54332 Alpha virt. eigenvalues -- 0.54372 0.55570 0.55754 0.57191 0.58374 Alpha virt. eigenvalues -- 0.59188 0.59533 0.59875 0.60335 0.61363 Alpha virt. eigenvalues -- 0.61515 0.62078 0.63389 0.63735 0.64781 Alpha virt. eigenvalues -- 0.65208 0.65347 0.66832 0.67884 0.69386 Alpha virt. eigenvalues -- 0.69873 0.70227 0.71516 0.72513 0.73310 Alpha virt. eigenvalues -- 0.73995 0.74288 0.75450 0.77038 0.77886 Alpha virt. eigenvalues -- 0.79041 0.79956 0.81395 0.81849 0.82216 Alpha virt. eigenvalues -- 0.83473 0.84559 0.86402 0.87140 0.87795 Alpha virt. eigenvalues -- 0.88950 0.90643 0.92023 0.93096 0.94937 Alpha virt. eigenvalues -- 0.95676 0.97528 0.99245 1.00434 1.02980 Alpha virt. eigenvalues -- 1.03509 1.04905 1.05624 1.06548 1.07226 Alpha virt. eigenvalues -- 1.09092 1.11040 1.11546 1.12587 1.12962 Alpha virt. eigenvalues -- 1.14993 1.16607 1.16864 1.18137 1.19040 Alpha virt. eigenvalues -- 1.19074 1.21747 1.23633 1.24412 1.25259 Alpha virt. eigenvalues -- 1.27404 1.29035 1.29838 1.31853 1.32259 Alpha virt. eigenvalues -- 1.33771 1.34963 1.35686 1.37330 1.37649 Alpha virt. eigenvalues -- 1.38635 1.40378 1.42143 1.42869 1.45820 Alpha virt. eigenvalues -- 1.50636 1.51500 1.52380 1.54774 1.56444 Alpha virt. eigenvalues -- 1.57272 1.58428 1.59373 1.61325 1.62617 Alpha virt. eigenvalues -- 1.65693 1.66338 1.68809 1.71349 1.73566 Alpha virt. eigenvalues -- 1.73914 1.74395 1.77638 1.80116 1.81694 Alpha virt. eigenvalues -- 1.82219 1.84200 1.87314 1.89109 1.89804 Alpha virt. eigenvalues -- 1.90448 1.92785 1.93222 1.95102 1.99812 Alpha virt. eigenvalues -- 2.00110 2.01949 2.03727 2.04289 2.05547 Alpha virt. eigenvalues -- 2.12605 2.14914 2.15984 2.17547 2.19583 Alpha virt. eigenvalues -- 2.19901 2.21412 2.24844 2.26199 2.28670 Alpha virt. eigenvalues -- 2.31486 2.32025 2.33429 2.35482 2.36551 Alpha virt. eigenvalues -- 2.38375 2.39862 2.42478 2.46544 2.50917 Alpha virt. eigenvalues -- 2.52699 2.56411 2.61405 2.62147 2.62406 Alpha virt. eigenvalues -- 2.63909 2.64959 2.66990 2.68864 2.74791 Alpha virt. eigenvalues -- 2.75743 2.80516 2.80598 2.82740 2.83620 Alpha virt. eigenvalues -- 2.85439 2.88349 2.88814 2.91244 2.94096 Alpha virt. eigenvalues -- 2.98661 3.00356 3.00755 3.04931 3.06158 Alpha virt. eigenvalues -- 3.09683 3.11702 3.12523 3.13803 3.17460 Alpha virt. eigenvalues -- 3.18006 3.21655 3.23533 3.24352 3.26667 Alpha virt. eigenvalues -- 3.29248 3.31015 3.32627 3.35312 3.35938 Alpha virt. eigenvalues -- 3.36636 3.39187 3.40340 3.40484 3.44101 Alpha virt. eigenvalues -- 3.44457 3.45492 3.47752 3.52633 3.53181 Alpha virt. eigenvalues -- 3.54433 3.54564 3.56932 3.57572 3.59014 Alpha virt. eigenvalues -- 3.59632 3.60903 3.62953 3.64666 3.66049 Alpha virt. eigenvalues -- 3.67378 3.70027 3.71780 3.76430 3.76742 Alpha virt. eigenvalues -- 3.77647 3.79875 3.82364 3.86240 3.90452 Alpha virt. eigenvalues -- 3.91580 3.94357 3.95591 3.98030 3.99400 Alpha virt. eigenvalues -- 4.08795 4.10932 4.13633 4.16063 4.21716 Alpha virt. eigenvalues -- 4.27131 4.29657 4.34107 4.44712 4.49796 Alpha virt. eigenvalues -- 4.66931 4.78164 4.87944 4.99132 5.02989 Alpha virt. eigenvalues -- 5.07837 5.24399 5.25668 5.47435 5.48966 Alpha virt. eigenvalues -- 5.77044 5.89468 6.11435 6.23061 6.26389 Alpha virt. eigenvalues -- 6.28971 6.43037 6.46738 6.76414 6.80940 Alpha virt. eigenvalues -- 6.86291 6.95832 6.97457 6.99127 6.99928 Alpha virt. eigenvalues -- 7.02774 7.07637 7.10174 7.13228 7.22250 Alpha virt. eigenvalues -- 7.29320 7.35604 7.44081 7.51093 7.58374 Alpha virt. eigenvalues -- 7.71802 7.92054 23.63451 23.92239 23.98137 Alpha virt. eigenvalues -- 24.02355 24.05145 24.07177 24.11905 24.13883 Alpha virt. eigenvalues -- 24.20974 48.14074 49.92902 50.00617 50.04024 Alpha virt. eigenvalues -- 289.79034 289.92273 290.137931020.98690 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.629745 -1.849001 0.068839 0.097494 -0.022551 -0.194369 2 C -1.849001 10.327593 -1.694314 -0.854691 -0.632794 -0.349752 3 C 0.068839 -1.694314 9.853734 0.521381 -0.568005 -0.145592 4 C 0.097494 -0.854691 0.521381 7.355242 0.053377 -1.661074 5 C -0.022551 -0.632794 -0.568005 0.053377 6.623887 0.263065 6 C -0.194369 -0.349752 -0.145592 -1.661074 0.263065 7.967503 7 C 0.035226 0.541247 -1.840047 0.007530 -0.198661 0.484372 8 H 0.006361 -0.055733 0.024010 0.000263 0.017772 -0.027099 9 H 0.005444 -0.002301 -0.005143 0.023546 -0.028565 0.413121 10 O -0.002639 0.001684 -0.027398 0.234460 0.374933 -0.627323 11 C -0.002063 0.017315 -0.027179 -0.184041 -0.094334 0.108602 12 H 0.000022 -0.000111 -0.004387 -0.013817 0.026448 0.006886 13 H -0.000372 0.001243 0.018554 0.021342 -0.051211 0.003111 14 H 0.000215 0.000085 0.014246 0.024351 -0.041016 0.000316 15 H -0.002566 -0.006259 0.000526 0.441977 -0.096957 0.006401 16 Br -0.024102 0.147729 -0.228649 0.092014 0.036694 -0.009319 17 C -0.013989 0.093560 -0.037020 -0.031217 -0.003776 0.002255 18 O -0.052673 0.014454 -0.017298 0.001691 -0.000563 -0.001253 19 H -0.008333 -0.008393 -0.002604 -0.000441 -0.000029 0.000698 20 O -0.060234 0.064116 0.069487 0.012330 0.000053 -0.023498 21 H 0.393349 -0.135407 -0.047158 -0.000363 0.002410 0.033479 22 H 0.497485 -0.107862 0.082126 -0.004828 -0.000694 -0.005734 7 8 9 10 11 12 1 C 0.035226 0.006361 0.005444 -0.002639 -0.002063 0.000022 2 C 0.541247 -0.055733 -0.002301 0.001684 0.017315 -0.000111 3 C -1.840047 0.024010 -0.005143 -0.027398 -0.027179 -0.004387 4 C 0.007530 0.000263 0.023546 0.234460 -0.184041 -0.013817 5 C -0.198661 0.017772 -0.028565 0.374933 -0.094334 0.026448 6 C 0.484372 -0.027099 0.413121 -0.627323 0.108602 0.006886 7 C 6.635072 0.362601 -0.062931 -0.022811 0.031053 0.001287 8 H 0.362601 0.589527 -0.006454 -0.000579 0.000004 -0.000001 9 H -0.062931 -0.006454 0.564722 0.005497 -0.001330 -0.000052 10 O -0.022811 -0.000579 0.005497 8.419827 0.214523 -0.052032 11 C 0.031053 0.000004 -0.001330 0.214523 4.862444 0.405538 12 H 0.001287 -0.000001 -0.000052 -0.052032 0.405538 0.544954 13 H -0.001741 -0.000001 0.000091 -0.030438 0.414152 -0.027025 14 H -0.004370 -0.000001 0.000088 -0.033112 0.411049 -0.027356 15 H -0.003334 0.000067 -0.000325 -0.008814 0.000821 0.000105 16 Br 0.079471 -0.000304 0.000065 -0.001839 -0.003761 -0.000107 17 C 0.057242 0.001890 0.000140 -0.000478 -0.000388 -0.000001 18 O 0.001150 -0.000216 -0.000002 0.000001 0.000000 0.000000 19 H 0.003187 0.000017 0.000000 -0.000000 -0.000001 0.000000 20 O -0.052048 -0.000212 -0.000015 0.000007 -0.000089 0.000000 21 H 0.083840 0.004158 -0.000051 -0.000004 0.000005 0.000000 22 H -0.067269 0.000316 0.000014 -0.000011 -0.000014 -0.000000 13 14 15 16 17 18 1 C -0.000372 0.000215 -0.002566 -0.024102 -0.013989 -0.052673 2 C 0.001243 0.000085 -0.006259 0.147729 0.093560 0.014454 3 C 0.018554 0.014246 0.000526 -0.228649 -0.037020 -0.017298 4 C 0.021342 0.024351 0.441977 0.092014 -0.031217 0.001691 5 C -0.051211 -0.041016 -0.096957 0.036694 -0.003776 -0.000563 6 C 0.003111 0.000316 0.006401 -0.009319 0.002255 -0.001253 7 C -0.001741 -0.004370 -0.003334 0.079471 0.057242 0.001150 8 H -0.000001 -0.000001 0.000067 -0.000304 0.001890 -0.000216 9 H 0.000091 0.000088 -0.000325 0.000065 0.000140 -0.000002 10 O -0.030438 -0.033112 -0.008814 -0.001839 -0.000478 0.000001 11 C 0.414152 0.411049 0.000821 -0.003761 -0.000388 0.000000 12 H -0.027025 -0.027356 0.000105 -0.000107 -0.000001 0.000000 13 H 0.562662 -0.049160 -0.001102 0.000147 0.000045 -0.000000 14 H -0.049160 0.568810 -0.001106 0.000541 -0.000034 0.000000 15 H -0.001102 -0.001106 0.555879 -0.004024 -0.000734 0.000002 16 Br 0.000147 0.000541 -0.004024 34.983740 -0.004831 -0.003333 17 C 0.000045 -0.000034 -0.000734 -0.004831 4.959511 0.297541 18 O -0.000000 0.000000 0.000002 -0.003333 0.297541 7.987841 19 H 0.000000 -0.000000 0.000000 0.000266 0.004486 0.257095 20 O -0.000003 0.000001 -0.000033 -0.001771 0.446480 -0.106780 21 H -0.000000 0.000000 0.000010 0.001518 -0.004624 0.004506 22 H -0.000001 0.000001 0.000009 0.009925 -0.065251 -0.003820 19 20 21 22 1 C -0.008333 -0.060234 0.393349 0.497485 2 C -0.008393 0.064116 -0.135407 -0.107862 3 C -0.002604 0.069487 -0.047158 0.082126 4 C -0.000441 0.012330 -0.000363 -0.004828 5 C -0.000029 0.000053 0.002410 -0.000694 6 C 0.000698 -0.023498 0.033479 -0.005734 7 C 0.003187 -0.052048 0.083840 -0.067269 8 H 0.000017 -0.000212 0.004158 0.000316 9 H 0.000000 -0.000015 -0.000051 0.000014 10 O -0.000000 0.000007 -0.000004 -0.000011 11 C -0.000001 -0.000089 0.000005 -0.000014 12 H 0.000000 0.000000 0.000000 -0.000000 13 H 0.000000 -0.000003 -0.000000 -0.000001 14 H -0.000000 0.000001 0.000000 0.000001 15 H 0.000000 -0.000033 0.000010 0.000009 16 Br 0.000266 -0.001771 0.001518 0.009925 17 C 0.004486 0.446480 -0.004624 -0.065251 18 O 0.257095 -0.106780 0.004506 -0.003820 19 H 0.436418 0.029958 -0.000278 0.000052 20 O 0.029958 8.049032 -0.003297 0.000397 21 H -0.000278 -0.003297 0.560742 -0.027300 22 H 0.000052 0.000397 -0.027300 0.526607 Mulliken charges: 1 1 C -0.501290 2 C 0.487592 3 C -0.008109 4 C -0.136526 5 C 0.340515 6 C -0.244797 7 C -0.070064 8 H 0.083615 9 H 0.094441 10 O -0.443455 11 C -0.152307 12 H 0.139648 13 H 0.139707 14 H 0.136452 15 H 0.119459 16 Br -0.070069 17 C 0.299193 18 O -0.378343 19 H 0.287903 20 O -0.423882 21 H 0.134465 22 H 0.165852 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.200973 2 C 0.487592 3 C -0.008109 4 C -0.017067 5 C 0.340515 6 C -0.150355 7 C 0.013551 10 O -0.443455 11 C 0.263500 16 Br -0.070069 17 C 0.299193 18 O -0.090440 20 O -0.423882 Electronic spatial extent (au): = 3605.5610 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0284 Y= -0.0441 Z= -1.0220 Tot= 1.4505 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.4896 YY= -85.5324 ZZ= -92.8908 XY= -6.1221 XZ= -2.1661 YZ= 4.3068 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.4813 YY= -1.5615 ZZ= -8.9199 XY= -6.1221 XZ= -2.1661 YZ= 4.3068 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.1460 YYY= 40.6661 ZZZ= -1.0097 XYY= 12.7306 XXY= 31.9983 XXZ= 31.3856 XZZ= 9.6988 YZZ= 23.0933 YYZ= -5.6128 XYZ= -0.7797 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2590.7128 YYYY= -1034.3991 ZZZZ= -298.4236 XXXY= -104.9062 XXXZ= 85.1123 YYYX= 45.5386 YYYZ= 8.6247 ZZZX= -14.6286 ZZZY= -6.3811 XXYY= -677.0696 XXZZ= -545.5867 YYZZ= -240.9576 XXYZ= -13.2341 YYXZ= 0.6966 ZZXY= 8.0367 N-N= 1.080812060710D+03 E-N=-9.656692738690D+03 KE= 3.143349499309D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\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 2\\0,1\C\C,1,1.502956876\C,2,1.39009543,1,123.50822 23\C,3,1.390987509,2,122.8983695,1,-179.823491,0\C,4,1.393278591,3,119 .1420689,2,0.08228822,0\C,5,1.396633433,4,119.5052214,3,-0.14107667,0\ C,2,1.400439481,3,116.2954465,4,0.03692712,0\H,7,1.084201,2,118.585086 8,3,-179.8691298,0\H,6,1.082237998,7,121.2966044,2,-179.9214013,0\O,5, 1.360266326,4,124.258801,3,-179.9928003,0\C,10,1.422012766,5,118.54173 24,4,-0.83206223,0\H,11,1.087587839,10,105.8076264,5,-179.5434438,0\H, 11,1.09386942,10,111.2660269,5,-60.81536597,0\H,11,1.093994582,10,111. 3013715,5,61.74290537,0\H,4,1.078855545,5,121.4608568,6,179.9218673,0\ Br,3,1.925367501,4,116.7109456,5,-179.9450358,0\C,1,1.518370825,2,114. 2959987,3,81.59505662,0\O,17,1.356902973,1,110.6434227,2,-170.7157317, 0\H,18,0.970127062,17,106.7715565,1,-178.6361412,0\O,17,1.201329921,1, 126.6739487,2,10.73596593,0\H,1,1.093961182,2,110.0616216,3,-158.78073 16,0\H,1,1.091338344,2,111.932873,3,-41.15880174,0\\Version=ES64L-G16R evC.01\State=1-A\HF=-3148.3773994\RMSD=4.307e-09\Dipole=-0.1204128,0.4 5638,0.3207744\Quadrupole=-1.1392154,-7.3845746,8.52379,-1.3836372,4.1 741015,1.7349024\PG=C01 [X(C9H9Br1O3)]\\@ The archive entry for this job was punched. ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 34 minutes 52.7 seconds. Elapsed time: 0 days 0 hours 2 minutes 17.9 seconds. File lengths (MBytes): RWF= 108 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Sun May 18 11:25:51 2025.