Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/409648/Gau-97354.inp" -scrdir="/scratch/webmo-1704971/409648/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 97355. 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 24-Sep-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; ------------------------------------ C10H11Br Wittig prod E isomer conf 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 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 Br 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 8 D10 0 C 2 B13 1 A12 3 D11 0 C 14 B14 2 A13 1 D12 0 H 15 B15 14 A14 2 D13 0 H 15 B16 14 A15 2 D14 0 H 15 B17 14 A16 2 D15 0 H 14 B18 15 A17 16 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.51014 B2 1.48935 B3 1.40221 B4 1.38488 B5 1.38719 B6 1.39052 B7 1.40082 B8 1.08214 B9 1.08362 B10 1.08127 B11 1.92216 B12 1.08097 B13 1.34063 B14 1.49805 B15 1.09529 B16 1.09506 B17 1.08898 B18 1.08672 B19 1.088 B20 1.09307 B21 1.09436 A1 116.26886 A2 120.84125 A3 120.26058 A4 121.84837 A5 118.11137 A6 117.91415 A7 119.93321 A8 119.35346 A9 120.8144 A10 118.99355 A11 119.91512 A12 123.79676 A13 128.537 A14 110.54262 A15 110.44085 A16 113.615 A17 114.19912 A18 112.17302 A19 110.78879 A20 111.45014 D1 143.60174 D2 178.99979 D3 0.60907 D4 0.27093 D5 -1.49784 D6 -179.52107 D7 179.85999 D8 179.70109 D9 179.81192 D10 177.06731 D11 -178.96486 D12 -1.30807 D13 117.5288 D14 -125.06187 D15 -3.68235 D16 -61.08612 D17 -169.32128 D18 -48.45131 D19 70.47968 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 1.510136 3 6 0 1.335539 0.000000 2.169297 4 6 0 1.551272 0.714404 3.356432 5 6 0 2.792409 0.689324 3.970304 6 6 0 3.858125 -0.021379 3.437916 7 6 0 3.654417 -0.716572 2.251010 8 6 0 2.416523 -0.702007 1.620712 9 1 0 2.288553 -1.257986 0.701184 10 1 0 4.473814 -1.276637 1.816109 11 1 0 4.821556 -0.025509 3.928772 12 35 0 3.049323 1.686324 5.593474 13 1 0 0.752980 1.305880 3.782329 14 6 0 -1.113899 -0.020127 2.255857 15 6 0 -2.541384 -0.019165 1.801494 16 1 0 -3.046500 -0.937603 2.119296 17 1 0 -3.089070 0.809204 2.263013 18 1 0 -2.655452 0.064805 0.721766 19 1 0 -0.989804 -0.063893 3.334585 20 1 0 -0.990095 0.186699 -0.410618 21 1 0 0.677783 0.764784 -0.387955 22 1 0 0.340343 -0.960017 -0.400198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510136 0.000000 3 C 2.547453 1.489348 0.000000 4 C 3.765960 2.515080 1.402214 0.000000 5 C 4.902656 3.784858 2.416871 1.384879 0.000000 6 C 5.167674 4.312995 2.823702 2.422723 1.387187 7 C 4.351469 3.796990 2.428445 2.773602 2.382347 8 C 2.993176 2.518854 1.400816 2.401583 2.756388 9 H 2.704009 2.733936 2.155486 3.388842 3.838364 10 H 4.994304 4.662450 3.406364 3.857213 3.366405 11 H 6.219590 5.394243 3.904960 3.401441 2.151778 12 Br 6.590069 5.368027 4.183985 2.862366 1.922158 13 H 4.071648 2.726750 2.155590 1.080973 2.138866 14 C 2.515962 1.340625 2.451050 2.975557 4.324569 15 C 3.115185 2.558103 3.894378 4.439120 5.801297 16 H 3.827751 3.245202 4.481503 5.039756 6.337664 17 H 3.913872 3.280852 4.498973 4.768368 6.125440 18 H 2.752557 2.770768 4.245887 5.005994 6.373557 19 H 3.478973 2.076634 2.601768 2.657685 3.908531 20 H 1.088003 2.168971 3.478417 4.574678 5.809685 21 H 1.093066 2.155698 2.749014 3.845251 4.844767 22 H 1.094361 2.164912 2.917937 4.287459 5.275817 6 7 8 9 10 6 C 0.000000 7 C 1.390516 0.000000 8 C 2.417374 1.389197 0.000000 9 H 3.388577 2.135573 1.082138 0.000000 10 H 2.141261 1.083616 2.144954 2.453319 0.000000 11 H 1.081275 2.157468 3.401319 4.283973 2.479836 12 Br 2.866503 4.160783 4.678396 5.760402 5.007674 13 H 3.394432 3.854035 3.386971 4.292418 4.937613 14 C 5.110606 4.818910 3.651335 3.940302 5.744104 15 C 6.605422 6.251111 5.007973 5.106236 7.127023 16 H 7.088870 6.705855 5.490784 5.529600 7.534056 17 H 7.094631 6.913953 5.745247 5.969206 7.857969 18 H 7.057733 6.539387 5.207786 5.117948 7.336450 19 H 4.849217 4.813409 3.866214 4.371302 5.798934 20 H 6.193524 5.428779 4.064621 3.751366 6.078977 21 H 5.036856 4.244867 3.034705 2.805780 4.840987 22 H 5.290270 4.251030 2.908809 2.257731 4.700835 11 12 13 14 15 11 H 0.000000 12 Br 2.973620 0.000000 13 H 4.283381 2.949267 0.000000 14 C 6.166709 5.602150 2.752026 0.000000 15 C 7.664087 6.967339 4.065992 1.498052 0.000000 16 H 8.124803 7.490926 4.715395 2.143679 1.095293 17 H 8.127085 7.038550 4.161293 2.142229 1.095060 18 H 8.136258 7.675111 4.746022 2.176473 1.088979 19 H 5.841784 4.947766 2.261427 1.086724 2.181690 20 H 7.256074 7.390188 4.676716 2.677347 2.709671 21 H 6.035690 6.500072 4.205914 3.288761 3.971309 22 H 6.300362 7.089838 4.774735 3.170622 3.746599 16 17 18 19 20 16 H 0.000000 17 H 1.753226 0.000000 18 H 1.763754 1.765672 0.000000 19 H 2.543678 2.513461 3.101253 0.000000 20 H 3.448669 3.455649 2.017565 3.753577 0.000000 21 H 4.801532 4.606386 3.582165 4.162314 1.765364 22 H 4.221263 4.688680 3.359145 4.064595 1.756454 21 22 21 H 0.000000 22 H 1.757542 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] 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 -3.545561 0.843149 0.819544 2 6 0 -2.513720 -0.009285 0.120137 3 6 0 -1.151066 0.577912 -0.008440 4 6 0 -0.008266 -0.227835 0.096362 5 6 0 1.252490 0.327322 -0.045709 6 6 0 1.433335 1.682402 -0.280957 7 6 0 0.303861 2.488842 -0.367438 8 6 0 -0.968615 1.949563 -0.226545 9 1 0 -1.827748 2.602849 -0.304839 10 1 0 0.421926 3.550695 -0.548415 11 1 0 2.425749 2.099009 -0.384438 12 35 0 2.794254 -0.809926 0.110249 13 1 0 -0.109963 -1.282223 0.311829 14 6 0 -2.770247 -1.222119 -0.390258 15 6 0 -4.055524 -1.991353 -0.367855 16 1 0 -4.420339 -2.159967 -1.386750 17 1 0 -3.900588 -2.982206 0.071874 18 1 0 -4.849532 -1.497961 0.190707 19 1 0 -1.959702 -1.724098 -0.911798 20 1 0 -4.454265 0.287835 1.042331 21 1 0 -3.150376 1.237885 1.759121 22 1 0 -3.834189 1.704009 0.208611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4181953 0.3788008 0.3075368 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 790.8342209987 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= 389 RedAO= T EigKep= 1.14D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 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) = -2961.93247454 A.U. after 15 cycles NFock= 15 Conv=0.25D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 389 NBasis= 389 NAE= 53 NBE= 53 NFC= 0 NFV= 0 NROrb= 389 NOA= 53 NOB= 53 NVA= 336 NVB= 336 **** Warning!!: The largest alpha MO coefficient is 0.20251063D+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= 5.94D-13 3.33D-08 XBig12= 1.32D+02 2.17D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.94D-13 3.33D-08 XBig12= 3.91D-01 2.65D-01. 3 vectors produced by pass 2 Test12= 5.94D-13 3.33D-08 XBig12= 1.75D-03 1.99D-02. 3 vectors produced by pass 3 Test12= 5.94D-13 3.33D-08 XBig12= 6.12D-06 6.09D-04. 3 vectors produced by pass 4 Test12= 5.94D-13 3.33D-08 XBig12= 1.07D-08 2.37D-05. 3 vectors produced by pass 5 Test12= 5.94D-13 3.33D-08 XBig12= 2.52D-11 1.16D-06. 3 vectors produced by pass 6 Test12= 5.94D-13 3.33D-08 XBig12= 6.92D-14 5.43D-08. 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 = 167.3883 Anisotropy = 18.6319 XX= 169.5694 YX= -7.8597 ZX= -6.5426 XY= -9.9206 YY= 161.6849 ZY= 2.9715 XZ= -3.8123 YZ= 4.2083 ZZ= 170.9107 Eigenvalues: 155.8994 166.4560 179.8096 2 C Isotropic = 39.2680 Anisotropy = 155.0186 XX= -48.5056 YX= 2.8311 ZX= 52.2979 XY= -6.8286 YY= 65.6516 ZY= -37.2919 XZ= 56.3858 YZ= -51.8884 ZZ= 100.6580 Eigenvalues: -67.3555 42.5457 142.6137 3 C Isotropic = 28.9753 Anisotropy = 189.8530 XX= -50.3538 YX= -18.4026 ZX= 6.0895 XY= -15.3201 YY= -9.3206 ZY= 25.4554 XZ= -1.3523 YZ= 51.2921 ZZ= 146.6003 Eigenvalues: -57.6627 -10.9553 155.5440 4 C Isotropic = 48.9557 Anisotropy = 137.5800 XX= 50.8281 YX= -8.9143 ZX= 5.7775 XY= -3.1279 YY= -35.7296 ZY= 34.3930 XZ= -23.1981 YZ= 39.7800 ZZ= 131.7686 Eigenvalues: -43.7514 49.9429 140.6757 5 C Isotropic = 35.5891 Anisotropy = 114.6704 XX= -18.2668 YX= 52.7121 ZX= -5.3001 XY= 50.3684 YY= 16.1633 ZY= 15.5383 XZ= -8.8654 YZ= 19.0382 ZZ= 108.8709 Eigenvalues: -56.9148 51.6461 112.0361 6 C Isotropic = 49.0898 Anisotropy = 151.0069 XX= -34.0040 YX= -33.8715 ZX= 12.3858 XY= -36.8762 YY= 35.5744 ZY= 19.8917 XZ= 19.7468 YZ= 20.0784 ZZ= 145.6989 Eigenvalues: -51.4265 48.9348 149.7610 7 C Isotropic = 49.8360 Anisotropy = 176.7518 XX= 40.3234 YX= -9.0285 ZX= 7.0287 XY= -9.2915 YY= -52.2170 ZY= 36.9544 XZ= 5.9639 YZ= 36.1376 ZZ= 161.4016 Eigenvalues: -59.3215 41.1590 167.6705 8 C Isotropic = 55.3283 Anisotropy = 176.6193 XX= -12.5315 YX= 41.8255 ZX= 1.9597 XY= 42.3894 YY= 8.5798 ZY= 24.8175 XZ= -12.5549 YZ= 20.6092 ZZ= 169.9368 Eigenvalues: -46.9223 39.8328 173.0745 9 H Isotropic = 24.5807 Anisotropy = 8.7285 XX= 26.3871 YX= 3.9298 ZX= -1.5158 XY= 3.0756 YY= 26.5223 ZY= -1.2452 XZ= -1.7805 YZ= -1.2770 ZZ= 20.8328 Eigenvalues: 20.3598 22.9826 30.3998 10 H Isotropic = 24.5423 Anisotropy = 5.0946 XX= 27.8468 YX= -0.5104 ZX= -0.2435 XY= -0.5720 YY= 24.5504 ZY= -0.4000 XZ= -0.2985 YZ= -0.6130 ZZ= 21.2296 Eigenvalues: 21.1359 24.5523 27.9386 11 H Isotropic = 24.4805 Anisotropy = 9.0993 XX= 23.6528 YX= -2.5655 ZX= 0.2400 XY= -1.8059 YY= 29.6044 ZY= -1.5028 XZ= 0.5622 YZ= -1.4534 ZZ= 20.1842 Eigenvalues: 19.9564 22.9383 30.5467 12 Br Isotropic = 1961.2528 Anisotropy = 1479.0268 XX= 2442.4355 YX= -672.4245 ZX= 82.8715 XY= -669.3935 YY= 2026.2418 ZY= -95.6653 XZ= 80.3913 YZ= -110.1106 ZZ= 1415.0811 Eigenvalues: 1395.9461 1540.5416 2947.2707 13 H Isotropic = 24.2315 Anisotropy = 12.5483 XX= 32.5136 YX= 0.4959 ZX= -0.2996 XY= 0.1285 YY= 20.8324 ZY= 0.1420 XZ= 2.3222 YZ= -1.2540 ZZ= 19.3484 Eigenvalues: 19.0798 21.0175 32.5970 14 C Isotropic = 50.5309 Anisotropy = 145.5521 XX= -23.3725 YX= 0.5789 ZX= 56.3955 XY= 0.6051 YY= 75.3734 ZY= -38.0604 XZ= 38.9925 YZ= -62.3217 ZZ= 99.5917 Eigenvalues: -42.4311 46.4581 147.5656 15 C Isotropic = 166.5861 Anisotropy = 24.2937 XX= 177.2090 YX= 8.5291 ZX= 0.5464 XY= 11.9418 YY= 161.3669 ZY= -8.3714 XZ= 1.7262 YZ= -10.7553 ZZ= 161.1823 Eigenvalues: 149.2454 167.7310 182.7819 16 H Isotropic = 30.0925 Anisotropy = 8.7824 XX= 29.8941 YX= 2.2777 ZX= 3.6936 XY= 1.7401 YY= 27.8145 ZY= 1.6544 XZ= 3.1494 YZ= 2.6430 ZZ= 32.5689 Eigenvalues: 26.5909 27.7392 35.9474 17 H Isotropic = 30.1605 Anisotropy = 9.0787 XX= 28.5053 YX= 1.3496 ZX= -0.1035 XY= 0.6814 YY= 35.0436 ZY= -2.3931 XZ= -0.1174 YZ= -3.7774 ZZ= 26.9327 Eigenvalues: 25.8734 28.3952 36.2130 18 H Isotropic = 29.8039 Anisotropy = 5.1259 XX= 32.3315 YX= -1.0805 ZX= -2.9531 XY= 1.6102 YY= 30.0930 ZY= 1.6262 XZ= -1.4403 YZ= 2.8251 ZZ= 26.9873 Eigenvalues: 25.2154 30.9752 33.2212 19 H Isotropic = 25.8666 Anisotropy = 8.2206 XX= 27.8709 YX= 3.6591 ZX= 1.1749 XY= 2.3637 YY= 26.6989 ZY= 0.6298 XZ= 2.5642 YZ= 3.8537 ZZ= 23.0300 Eigenvalues: 21.9259 24.3269 31.3470 20 H Isotropic = 29.4744 Anisotropy = 6.4711 XX= 32.0989 YX= 3.1913 ZX= -1.8514 XY= 1.0604 YY= 30.3716 ZY= 1.7434 XZ= -3.1958 YZ= 1.1327 ZZ= 25.9526 Eigenvalues: 24.3098 30.3248 33.7885 21 H Isotropic = 30.3240 Anisotropy = 6.8524 XX= 29.2041 YX= 0.0556 ZX= 0.2587 XY= 0.5258 YY= 28.2961 ZY= 2.6113 XZ= -1.1226 YZ= 3.4772 ZZ= 33.4717 Eigenvalues: 26.8055 29.2742 34.8923 22 H Isotropic = 29.7970 Anisotropy = 8.7195 XX= 29.8343 YX= -2.8904 ZX= 0.5750 XY= -2.2879 YY= 33.1344 ZY= -2.8195 XZ= 0.4108 YZ= -3.6743 ZZ= 26.4222 Eigenvalues: 25.0439 28.7370 35.6100 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.81625 -62.47047 -56.29030 -56.28642 -56.28633 Alpha occ. eigenvalues -- -10.23357 -10.19633 -10.18780 -10.18724 -10.18664 Alpha occ. eigenvalues -- -10.18610 -10.18207 -10.17650 -10.17237 -10.17231 Alpha occ. eigenvalues -- -8.68889 -6.51988 -6.50748 -6.50723 -2.63027 Alpha occ. eigenvalues -- -2.62663 -2.62651 -2.61659 -2.61657 -0.88524 Alpha occ. eigenvalues -- -0.83110 -0.80207 -0.76260 -0.74043 -0.72275 Alpha occ. eigenvalues -- -0.67417 -0.62515 -0.59912 -0.53940 -0.52326 Alpha occ. eigenvalues -- -0.48515 -0.47748 -0.44950 -0.43746 -0.42651 Alpha occ. eigenvalues -- -0.42200 -0.41186 -0.40210 -0.39209 -0.38924 Alpha occ. eigenvalues -- -0.36794 -0.35767 -0.34386 -0.31942 -0.29203 Alpha occ. eigenvalues -- -0.28603 -0.25250 -0.23473 Alpha virt. eigenvalues -- -0.04117 -0.02711 -0.01577 -0.00239 0.00852 Alpha virt. eigenvalues -- 0.01326 0.02187 0.02817 0.03242 0.03936 Alpha virt. eigenvalues -- 0.04313 0.05030 0.05197 0.05655 0.05855 Alpha virt. eigenvalues -- 0.07107 0.07311 0.07880 0.08647 0.09307 Alpha virt. eigenvalues -- 0.09547 0.09942 0.10356 0.11231 0.11390 Alpha virt. eigenvalues -- 0.12642 0.13227 0.13588 0.13774 0.14480 Alpha virt. eigenvalues -- 0.14986 0.15526 0.15945 0.16598 0.17118 Alpha virt. eigenvalues -- 0.18026 0.18150 0.18934 0.19366 0.19434 Alpha virt. eigenvalues -- 0.19699 0.20164 0.20715 0.20898 0.21819 Alpha virt. eigenvalues -- 0.21935 0.22482 0.22797 0.23372 0.24075 Alpha virt. eigenvalues -- 0.24581 0.24749 0.25071 0.25707 0.26329 Alpha virt. eigenvalues -- 0.26857 0.27383 0.27894 0.28506 0.29338 Alpha virt. eigenvalues -- 0.30218 0.30513 0.31185 0.32770 0.33386 Alpha virt. eigenvalues -- 0.34370 0.36744 0.37364 0.38003 0.40536 Alpha virt. eigenvalues -- 0.40719 0.41930 0.43101 0.43656 0.44867 Alpha virt. eigenvalues -- 0.45127 0.45858 0.46654 0.47065 0.48222 Alpha virt. eigenvalues -- 0.49113 0.50458 0.50728 0.52368 0.52633 Alpha virt. eigenvalues -- 0.53963 0.54484 0.56589 0.56704 0.57248 Alpha virt. eigenvalues -- 0.58126 0.58558 0.59438 0.59975 0.60333 Alpha virt. eigenvalues -- 0.61375 0.61824 0.62445 0.62588 0.63623 Alpha virt. eigenvalues -- 0.64144 0.64986 0.65154 0.65997 0.67213 Alpha virt. eigenvalues -- 0.67686 0.68484 0.69517 0.69728 0.70316 Alpha virt. eigenvalues -- 0.71617 0.71981 0.73773 0.74216 0.75027 Alpha virt. eigenvalues -- 0.77175 0.77767 0.78309 0.79576 0.79709 Alpha virt. eigenvalues -- 0.80566 0.81237 0.82969 0.83570 0.84712 Alpha virt. eigenvalues -- 0.85829 0.86235 0.88256 0.88962 0.89839 Alpha virt. eigenvalues -- 0.90586 0.93550 0.94885 0.96665 0.97171 Alpha virt. eigenvalues -- 0.99130 1.01075 1.01489 1.04916 1.07064 Alpha virt. eigenvalues -- 1.08153 1.09785 1.10569 1.11741 1.14197 Alpha virt. eigenvalues -- 1.14873 1.16175 1.17751 1.18981 1.21699 Alpha virt. eigenvalues -- 1.22781 1.23739 1.26042 1.26845 1.29153 Alpha virt. eigenvalues -- 1.29581 1.30867 1.31301 1.31793 1.34431 Alpha virt. eigenvalues -- 1.35461 1.36936 1.37541 1.39719 1.41540 Alpha virt. eigenvalues -- 1.43880 1.46505 1.47743 1.49885 1.50716 Alpha virt. eigenvalues -- 1.52817 1.53723 1.54689 1.58258 1.61136 Alpha virt. eigenvalues -- 1.62718 1.64891 1.69697 1.71567 1.73855 Alpha virt. eigenvalues -- 1.74302 1.77222 1.78985 1.81053 1.83774 Alpha virt. eigenvalues -- 1.85374 1.85859 1.86351 1.89642 1.90882 Alpha virt. eigenvalues -- 1.92426 1.94576 1.96698 1.98136 1.99893 Alpha virt. eigenvalues -- 2.03081 2.06384 2.13830 2.15179 2.18309 Alpha virt. eigenvalues -- 2.19013 2.20155 2.22746 2.23968 2.26070 Alpha virt. eigenvalues -- 2.27518 2.28008 2.30766 2.33414 2.34046 Alpha virt. eigenvalues -- 2.37247 2.40839 2.43269 2.46154 2.48746 Alpha virt. eigenvalues -- 2.51592 2.55714 2.56599 2.61879 2.64287 Alpha virt. eigenvalues -- 2.64531 2.67154 2.68982 2.71398 2.72766 Alpha virt. eigenvalues -- 2.75174 2.77335 2.78500 2.80587 2.80946 Alpha virt. eigenvalues -- 2.84215 2.84603 2.86423 2.87171 2.89776 Alpha virt. eigenvalues -- 2.92725 2.94558 2.99758 3.02037 3.03972 Alpha virt. eigenvalues -- 3.08541 3.09456 3.11166 3.13182 3.14987 Alpha virt. eigenvalues -- 3.16950 3.19119 3.19625 3.21393 3.23868 Alpha virt. eigenvalues -- 3.25371 3.26540 3.28034 3.29293 3.30577 Alpha virt. eigenvalues -- 3.31896 3.35329 3.35810 3.37504 3.38134 Alpha virt. eigenvalues -- 3.41684 3.43090 3.43827 3.47085 3.48203 Alpha virt. eigenvalues -- 3.49342 3.51218 3.51779 3.53318 3.54516 Alpha virt. eigenvalues -- 3.55513 3.57614 3.57868 3.58293 3.59743 Alpha virt. eigenvalues -- 3.61527 3.63017 3.64091 3.66204 3.68761 Alpha virt. eigenvalues -- 3.70740 3.73103 3.75809 3.76222 3.78573 Alpha virt. eigenvalues -- 3.80063 3.81898 3.85996 3.88789 3.89215 Alpha virt. eigenvalues -- 3.92121 3.92961 3.94489 3.98424 3.99429 Alpha virt. eigenvalues -- 4.02325 4.10058 4.14103 4.16071 4.20925 Alpha virt. eigenvalues -- 4.23848 4.26174 4.30550 4.38114 4.47344 Alpha virt. eigenvalues -- 4.47779 4.57778 4.66758 4.77495 4.81728 Alpha virt. eigenvalues -- 5.03789 5.27469 6.20815 6.25277 6.25652 Alpha virt. eigenvalues -- 6.41600 6.43413 6.98760 7.57235 7.69989 Alpha virt. eigenvalues -- 7.87628 23.63051 23.81149 23.96617 23.98906 Alpha virt. eigenvalues -- 24.00916 24.04197 24.09239 24.12444 24.15910 Alpha virt. eigenvalues -- 24.29586 48.12274 289.78021 289.91036 290.10595 Alpha virt. eigenvalues -- 1020.96299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.839761 0.506600 -0.357290 0.318870 -0.006472 0.019187 2 C 0.506600 8.699133 -2.978919 0.578057 -0.783352 0.397598 3 C -0.357290 -2.978919 9.183316 -0.787568 0.515807 -0.607610 4 C 0.318870 0.578057 -0.787568 9.436809 -1.146319 -0.423608 5 C -0.006472 -0.783352 0.515807 -1.146319 7.505679 0.038555 6 C 0.019187 0.397598 -0.607610 -0.423608 0.038555 6.677825 7 C -0.016709 -0.131005 0.103982 -0.675430 0.426119 -0.037030 8 C -0.317725 0.103975 -0.299749 -1.214574 -0.727459 -0.104270 9 H -0.005645 0.042971 -0.110378 0.019571 -0.007734 0.028792 10 H 0.000896 0.000605 0.027799 0.002751 0.017849 -0.056438 11 H -0.000001 -0.002248 -0.006953 0.000553 -0.099331 0.467098 12 Br 0.000875 0.006630 0.027957 0.123601 -0.155123 0.076183 13 H -0.001221 -0.019066 -0.077087 0.490352 -0.070937 -0.004008 14 C -0.369531 -0.782591 0.298494 0.155815 -0.030374 -0.011227 15 C -0.101872 0.275761 -0.258866 -0.088125 -0.044671 0.002578 16 H 0.002390 -0.030968 0.005714 0.000299 -0.001470 -0.000106 17 H -0.006483 -0.030551 0.011519 -0.004933 0.000623 0.000113 18 H -0.000853 0.033025 -0.013041 0.004911 0.000538 -0.000096 19 H -0.003274 -0.069047 -0.074474 0.070108 0.006665 0.000530 20 H 0.392857 -0.083801 0.092269 -0.003270 0.002658 -0.000347 21 H 0.406645 -0.021611 -0.063062 -0.034181 -0.007775 0.004878 22 H 0.400278 -0.024624 -0.020100 0.004118 -0.000044 -0.003166 7 8 9 10 11 12 1 C -0.016709 -0.317725 -0.005645 0.000896 -0.000001 0.000875 2 C -0.131005 0.103975 0.042971 0.000605 -0.002248 0.006630 3 C 0.103982 -0.299749 -0.110378 0.027799 -0.006953 0.027957 4 C -0.675430 -1.214574 0.019571 0.002751 0.000553 0.123601 5 C 0.426119 -0.727459 -0.007734 0.017849 -0.099331 -0.155123 6 C -0.037030 -0.104270 0.028792 -0.056438 0.467098 0.076183 7 C 6.091888 0.062241 -0.021955 0.415972 -0.060965 0.044654 8 C 0.062241 8.322866 0.384991 -0.072901 0.039869 -0.001355 9 H -0.021955 0.384991 0.594833 -0.006320 -0.000422 -0.000195 10 H 0.415972 -0.072901 -0.006320 0.586782 -0.005582 -0.000330 11 H -0.060965 0.039869 -0.000422 -0.005582 0.560364 -0.005490 12 Br 0.044654 -0.001355 -0.000195 -0.000330 -0.005490 34.956440 13 H -0.007792 0.011660 -0.000468 0.000074 0.000013 -0.004890 14 C -0.096083 0.228280 -0.003095 -0.000329 -0.000146 0.001737 15 C 0.005320 0.089586 0.000727 -0.000012 -0.000021 0.000103 16 H 0.000098 -0.000522 -0.000007 0.000000 0.000000 0.000039 17 H -0.000246 0.002215 0.000003 -0.000000 -0.000000 -0.000051 18 H 0.000309 -0.002793 0.000003 -0.000000 0.000000 0.000008 19 H -0.001801 -0.034116 0.000142 0.000003 -0.000002 0.000470 20 H 0.001398 -0.002125 -0.000077 -0.000002 -0.000000 -0.000022 21 H -0.007874 0.079273 0.000179 0.000009 -0.000001 -0.000154 22 H 0.010102 -0.030092 0.001317 0.000026 0.000001 0.000060 13 14 15 16 17 18 1 C -0.001221 -0.369531 -0.101872 0.002390 -0.006483 -0.000853 2 C -0.019066 -0.782591 0.275761 -0.030968 -0.030551 0.033025 3 C -0.077087 0.298494 -0.258866 0.005714 0.011519 -0.013041 4 C 0.490352 0.155815 -0.088125 0.000299 -0.004933 0.004911 5 C -0.070937 -0.030374 -0.044671 -0.001470 0.000623 0.000538 6 C -0.004008 -0.011227 0.002578 -0.000106 0.000113 -0.000096 7 C -0.007792 -0.096083 0.005320 0.000098 -0.000246 0.000309 8 C 0.011660 0.228280 0.089586 -0.000522 0.002215 -0.002793 9 H -0.000468 -0.003095 0.000727 -0.000007 0.000003 0.000003 10 H 0.000074 -0.000329 -0.000012 0.000000 -0.000000 -0.000000 11 H 0.000013 -0.000146 -0.000021 0.000000 -0.000000 0.000000 12 Br -0.004890 0.001737 0.000103 0.000039 -0.000051 0.000008 13 H 0.549074 0.017509 -0.003989 0.000086 -0.000122 -0.000022 14 C 0.017509 6.524018 -0.080544 -0.038364 0.014926 -0.083157 15 C -0.003989 -0.080544 5.645167 0.428044 0.376583 0.421590 16 H 0.000086 -0.038364 0.428044 0.571561 -0.036762 -0.029535 17 H -0.000122 0.014926 0.376583 -0.036762 0.575248 -0.027650 18 H -0.000022 -0.083157 0.421590 -0.029535 -0.027650 0.577641 19 H 0.002132 0.461333 -0.046746 -0.002793 -0.003580 0.007242 20 H -0.000072 0.004064 -0.040236 -0.000274 0.000476 0.007381 21 H -0.000119 0.002505 0.002875 -0.000170 0.000181 0.000056 22 H 0.000102 0.005056 0.015853 0.000483 -0.000226 -0.000245 19 20 21 22 1 C -0.003274 0.392857 0.406645 0.400278 2 C -0.069047 -0.083801 -0.021611 -0.024624 3 C -0.074474 0.092269 -0.063062 -0.020100 4 C 0.070108 -0.003270 -0.034181 0.004118 5 C 0.006665 0.002658 -0.007775 -0.000044 6 C 0.000530 -0.000347 0.004878 -0.003166 7 C -0.001801 0.001398 -0.007874 0.010102 8 C -0.034116 -0.002125 0.079273 -0.030092 9 H 0.000142 -0.000077 0.000179 0.001317 10 H 0.000003 -0.000002 0.000009 0.000026 11 H -0.000002 -0.000000 -0.000001 0.000001 12 Br 0.000470 -0.000022 -0.000154 0.000060 13 H 0.002132 -0.000072 -0.000119 0.000102 14 C 0.461333 0.004064 0.002505 0.005056 15 C -0.046746 -0.040236 0.002875 0.015853 16 H -0.002793 -0.000274 -0.000170 0.000483 17 H -0.003580 0.000476 0.000181 -0.000226 18 H 0.007242 0.007381 0.000056 -0.000245 19 H 0.600600 0.000163 -0.000353 -0.000466 20 H 0.000163 0.568874 -0.023169 -0.027362 21 H -0.000353 -0.023169 0.563951 -0.040317 22 H -0.000466 -0.027362 -0.040317 0.577698 Mulliken charges: 1 1 C -0.701283 2 C 0.313431 3 C 1.388240 4 C -0.827806 5 C 0.566568 6 C -0.465432 7 C -0.105191 8 C -0.517276 9 H 0.082766 10 H 0.089149 11 H 0.113264 12 Br -0.071149 13 H 0.118792 14 C -0.218295 15 C -0.599105 16 H 0.132257 17 H 0.128717 18 H 0.104688 19 H 0.087265 20 H 0.110617 21 H 0.138235 22 H 0.131548 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.320883 2 C 0.313431 3 C 1.388240 4 C -0.709014 5 C 0.566568 6 C -0.352168 7 C -0.016042 8 C -0.434510 12 Br -0.071149 14 C -0.131031 15 C -0.233443 Electronic spatial extent (au): = 3340.6229 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3023 Y= 0.7916 Z= -0.1019 Tot= 2.4367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.4384 YY= -72.9329 ZZ= -82.4489 XY= 2.4032 XZ= -0.8493 YZ= -0.3258 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5017 YY= 4.0072 ZZ= -5.5088 XY= 2.4032 XZ= -0.8493 YZ= -0.3258 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.3884 YYY= -16.2983 ZZZ= 5.5954 XYY= 27.3478 XXY= -8.6634 XXZ= 2.5152 XZZ= 28.3049 YZZ= -12.6289 YYZ= -3.9334 XYZ= -3.4642 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2920.2781 YYYY= -924.2315 ZZZZ= -173.5481 XXXY= -65.2045 XXXZ= 0.3588 YYYX= -62.6070 YYYZ= -18.7287 ZZZX= 10.5479 ZZZY= 4.5323 XXYY= -629.3749 XXZZ= -539.1320 YYZZ= -201.6744 XXYZ= -0.6881 YYXZ= 6.8319 ZZXY= -22.0956 N-N= 7.908342209987D+02 E-N=-8.633700418879D+03 KE= 2.957350092912D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\SP\RB3LYP\6-311+G(2d,p)\C10H11Br1\ANZOVINO\24-Se p-2026\0\\#N B3LYP/6-311+G(2d,p) NMR\\C10H11Br Wittig prod E isomer co nf 2\\0,1\C\C,1,1.510135665\C,2,1.489348275,1,116.2688561\C,3,1.402213 795,2,120.8412489,1,143.601744,0\C,4,1.384878751,3,120.260583,2,178.99 97887,0\C,5,1.387187205,4,121.8483712,3,0.60906868,0\C,6,1.390516434,5 ,118.1113666,4,0.27092697,0\C,3,1.4008157,4,117.9141475,5,-1.49784369, 0\H,8,1.082137727,3,119.9332149,4,-179.5210677,0\H,7,1.083616082,6,119 .353465,5,179.8599878,0\H,6,1.08127483,5,120.8144033,4,179.7010901,0\B r,5,1.922158199,4,118.9935529,3,179.8119165,0\H,4,1.080972878,3,119.91 5118,8,177.0673051,0\C,2,1.340625029,1,123.7967627,3,-178.9648612,0\C, 14,1.498052004,2,128.5369987,1,-1.30806685,0\H,15,1.095293425,14,110.5 426207,2,117.5288019,0\H,15,1.09506001,14,110.4408461,2,-125.0618731,0 \H,15,1.088979282,14,113.6150003,2,-3.68234687,0\H,14,1.086724475,15,1 14.1991234,16,-61.08611535,0\H,1,1.088003054,2,112.1730243,3,-169.3212 791,0\H,1,1.093065704,2,110.7887855,3,-48.45131085,0\H,1,1.094360632,2 ,111.4501402,3,70.47968025,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-2 961.9324745\RMSD=2.471e-09\Dipole=-0.4003167,-0.3954782,-0.7761394\Qua drupole=3.5792961,-3.0659886,-0.5133075,-1.8529204,-0.006548,1.5579669 \PG=C01 [X(C10H11Br1)]\\@ The archive entry for this job was punched. THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 57 minutes 45.6 seconds. Elapsed time: 0 days 0 hours 3 minutes 51.2 seconds. File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 24 12:49:26 2026.