Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/409782/Gau-98120.inp" -scrdir="/scratch/webmo-1704971/409782/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 98122. 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 Z 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 1.51023 B2 1.49218 B3 1.3989 B4 1.38729 B5 1.38629 B6 1.39169 B7 1.39901 B8 1.08334 B9 1.08357 B10 1.08138 B11 1.92143 B12 1.08153 B13 1.33716 B14 1.49934 B15 1.09466 B16 1.09534 B17 1.08937 B18 1.08802 B19 1.09094 B20 1.0942 B21 1.0945 A1 115.59952 A2 120.57383 A3 119.9928 A4 121.7 A5 118.36506 A6 118.46739 A7 119.64596 A8 119.3535 A9 120.70745 A10 119.04369 A11 119.81155 A12 121.30992 A13 128.06608 A14 110.22253 A15 111.10688 A16 112.72154 A17 115.03676 A18 111.18733 A19 111.4444 A20 110.96511 D1 -117.88681 D2 178.98888 D3 -0.09222 D4 -0.21272 D5 0.65973 D6 -179.96739 D7 179.85005 D8 179.93802 D9 -179.95754 D10 -178.78521 D11 -179.72109 D12 -177.65779 D13 126.06787 D14 -116.22705 D15 5.17786 D16 -52.33356 D17 -179.95612 D18 -59.34282 D19 59.23263 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 1.510227 3 6 0 1.345703 0.000000 2.154966 4 6 0 1.743997 -1.064553 2.970449 5 6 0 3.005815 -1.062120 3.546971 6 6 0 3.900539 -0.024208 3.337216 7 6 0 3.507924 1.032379 2.520959 8 6 0 2.250427 1.043380 1.931207 9 1 0 1.961685 1.877587 1.303231 10 1 0 4.193746 1.853279 2.348069 11 1 0 4.879914 -0.038295 3.795486 12 35 0 3.525069 -2.538745 4.661345 13 1 0 1.069164 -1.892105 3.142090 14 6 0 -1.142411 -0.005561 2.205103 15 6 0 -1.319545 0.041819 3.693189 16 1 0 -1.986226 0.865121 3.968869 17 1 0 -1.790490 -0.875063 4.063749 18 1 0 -0.378251 0.175764 4.224924 19 1 0 -2.066895 -0.022230 1.631655 20 1 0 -1.017193 0.000779 -0.394285 21 1 0 0.519308 0.876105 -0.400037 22 1 0 0.522829 -0.878190 -0.391611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510227 0.000000 3 C 2.540629 1.492182 0.000000 4 C 3.605325 2.511384 1.398901 0.000000 5 C 4.769069 3.783034 2.412830 1.387288 0.000000 6 C 5.133400 4.307282 2.815224 2.422294 1.386286 7 C 4.441461 3.793800 2.423831 2.776797 2.385736 8 C 3.143664 2.516006 1.399012 2.404137 2.759426 9 H 3.011968 2.723305 2.151794 3.388686 3.842714 10 H 5.151269 4.660915 3.403422 3.860359 3.368693 11 H 6.182292 5.388640 3.896590 3.401156 2.149936 12 Br 6.371771 5.366645 4.180526 2.864365 1.921426 13 H 3.820459 2.717748 2.151965 1.081529 2.145559 14 C 2.483468 1.337156 2.488625 3.168370 4.486057 15 C 3.922065 2.551131 3.077568 3.336420 4.466408 16 H 4.521664 3.276957 3.891071 4.316833 5.367749 17 H 4.526107 3.239146 3.774241 3.704566 4.827690 18 H 4.245462 2.746552 2.699562 2.759716 3.666590 19 H 2.633410 2.070578 3.452561 4.171535 5.521068 20 H 1.090937 2.159131 3.475911 4.481131 5.731304 21 H 1.094199 2.164798 2.824629 4.077523 5.051565 22 H 1.094498 2.159063 2.816628 3.581820 4.659558 6 7 8 9 10 6 C 0.000000 7 C 1.391688 0.000000 8 C 2.416500 1.388966 0.000000 9 H 3.393091 2.141983 1.083341 0.000000 10 H 2.142274 1.083569 2.146206 2.464624 0.000000 11 H 1.081382 2.157108 3.399964 4.289288 2.478688 12 Br 2.866565 4.163468 4.680810 5.764120 5.008817 13 H 3.397617 3.858233 3.388022 4.288190 4.941800 14 C 5.168497 4.775217 3.561832 3.740994 5.652459 15 C 5.232623 5.065549 4.105168 4.455156 5.957106 16 H 5.986977 5.684197 4.704580 4.869981 6.464944 17 H 5.799966 5.838811 4.955519 5.410763 6.796947 18 H 4.374478 4.328930 3.594974 4.111908 5.219176 19 H 6.206384 5.742967 4.456964 4.466165 6.574679 20 H 6.173233 5.480833 4.143944 3.908668 6.173018 21 H 5.119604 4.181921 2.908514 2.446332 4.691316 22 H 5.103171 4.587388 3.474552 3.540777 5.333142 11 12 13 14 15 11 H 0.000000 12 Br 2.972805 0.000000 13 H 4.287815 2.959349 0.000000 14 C 6.228867 5.851112 3.054187 0.000000 15 C 6.200820 5.573770 3.122451 1.499341 0.000000 16 H 6.927489 6.514614 4.197769 2.140323 1.094664 17 H 6.728033 5.601796 3.171979 2.151884 1.095343 18 H 5.280013 4.774403 2.746565 2.167140 1.089365 19 H 7.276028 6.839731 3.951293 1.088022 2.193754 20 H 7.234057 7.255392 4.521266 2.602409 4.098847 21 H 6.119920 6.805394 4.529018 3.213316 4.564199 22 H 6.100934 6.107639 3.716659 3.205843 4.574533 16 17 18 19 20 16 H 0.000000 17 H 1.753726 0.000000 18 H 1.768152 1.767663 0.000000 19 H 2.501293 2.592066 3.100929 0.000000 20 H 4.552276 4.608596 4.666471 2.281849 0.000000 21 H 5.036384 5.322325 4.763019 3.409285 1.768351 22 H 5.324310 5.020128 4.820286 3.396019 1.773207 21 22 21 H 0.000000 22 H 1.754319 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 3.439214 0.551838 1.450661 2 6 0 2.635627 -0.161505 0.389447 3 6 0 1.327306 0.465763 0.040969 4 6 0 0.128803 -0.224214 0.251791 5 6 0 -1.081955 0.378518 -0.056991 6 6 0 -1.145209 1.663179 -0.574131 7 6 0 0.046048 2.353109 -0.778334 8 6 0 1.266790 1.766945 -0.469421 9 1 0 2.183318 2.318587 -0.640577 10 1 0 0.015397 3.357355 -1.184131 11 1 0 -2.097885 2.117185 -0.810083 12 35 0 -2.711633 -0.593616 0.244640 13 1 0 0.149244 -1.223889 0.664024 14 6 0 3.082822 -1.283796 -0.183672 15 6 0 2.439386 -2.083494 -1.276602 16 1 0 3.141267 -2.226330 -2.104400 17 1 0 2.167550 -3.084666 -0.925125 18 1 0 1.541529 -1.609824 -1.671831 19 1 0 4.043575 -1.662164 0.159231 20 1 0 4.378983 0.034165 1.648125 21 1 0 3.673700 1.578183 1.152494 22 1 0 2.877511 0.619891 2.387563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3389405 0.4130761 0.3541589 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 802.1032425942 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= 1.09D-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) = -2961.93190867 A.U. after 15 cycles NFock= 15 Conv=0.28D-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 0.28318387D+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= 1.27D+02 2.89D+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= 3.31D-01 1.70D-01. 3 vectors produced by pass 2 Test12= 5.94D-13 3.33D-08 XBig12= 1.38D-03 1.23D-02. 3 vectors produced by pass 3 Test12= 5.94D-13 3.33D-08 XBig12= 5.10D-06 4.80D-04. 3 vectors produced by pass 4 Test12= 5.94D-13 3.33D-08 XBig12= 9.30D-09 2.57D-05. 3 vectors produced by pass 5 Test12= 5.94D-13 3.33D-08 XBig12= 2.56D-11 1.29D-06. 2 vectors produced by pass 6 Test12= 5.94D-13 3.33D-08 XBig12= 7.64D-14 5.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 154.5897 Anisotropy = 43.1710 XX= 158.7886 YX= 4.3651 ZX= 19.8974 XY= 5.8567 YY= 148.7419 ZY= 12.4332 XZ= 23.9421 YZ= 10.3658 ZZ= 156.2387 Eigenvalues: 133.6746 146.7241 183.3704 2 C Isotropic = 36.0899 Anisotropy = 151.3343 XX= -12.0867 YX= 13.5323 ZX= -81.8942 XY= 11.7798 YY= 72.5488 ZY= -45.6001 XZ= -83.1541 YZ= -45.3649 ZZ= 47.8076 Eigenvalues: -71.7902 43.0805 136.9794 3 C Isotropic = 31.8666 Anisotropy = 185.9873 XX= -49.1354 YX= 21.6863 ZX= -19.5853 XY= 21.7071 YY= 13.4138 ZY= 55.1182 XZ= -16.5907 YZ= 62.1144 ZZ= 131.3213 Eigenvalues: -63.2940 3.0356 155.8581 4 C Isotropic = 45.6688 Anisotropy = 139.5385 XX= 46.3430 YX= -2.7866 ZX= -5.2960 XY= 1.3539 YY= -18.8271 ZY= 64.7994 XZ= -1.4476 YZ= 70.5100 ZZ= 109.4905 Eigenvalues: -47.9121 46.2241 138.6944 5 C Isotropic = 35.7750 Anisotropy = 117.0702 XX= -27.3316 YX= -47.9145 ZX= 11.3258 XY= -45.1738 YY= 33.3671 ZY= 30.2108 XZ= 12.4955 YZ= 32.4348 ZZ= 101.2895 Eigenvalues: -56.7373 50.2405 113.8218 6 C Isotropic = 48.9696 Anisotropy = 152.9675 XX= -27.8921 YX= 33.2112 ZX= -23.6484 XY= 35.8420 YY= 43.5946 ZY= 44.8876 XZ= -27.3321 YZ= 45.5008 ZZ= 131.2064 Eigenvalues: -51.3594 47.3203 150.9480 7 C Isotropic = 49.3787 Anisotropy = 178.5065 XX= 40.4315 YX= -2.1124 ZX= -7.0592 XY= -1.5129 YY= -27.9290 ZY= 78.9555 XZ= -5.2515 YZ= 80.4962 ZZ= 135.6337 Eigenvalues: -60.3638 40.1170 168.3831 8 C Isotropic = 52.1046 Anisotropy = 177.4205 XX= -26.1197 YX= -39.9153 ZX= 1.0325 XY= -44.1095 YY= 31.9222 ZY= 52.8481 XZ= 12.8733 YZ= 50.9493 ZZ= 150.5114 Eigenvalues: -53.0715 39.0005 170.3849 9 H Isotropic = 24.6384 Anisotropy = 7.4745 XX= 24.7272 YX= -2.4224 ZX= 2.0137 XY= -2.1814 YY= 26.7078 ZY= -2.2803 XZ= 1.9395 YZ= -2.6761 ZZ= 22.4802 Eigenvalues: 21.0521 23.2417 29.6214 10 H Isotropic = 24.5033 Anisotropy = 4.9861 XX= 27.7865 YX= 0.3329 ZX= 0.3410 XY= 0.3120 YY= 24.1474 ZY= -1.0471 XZ= 0.3868 YZ= -1.0056 ZZ= 21.5759 Eigenvalues: 21.1858 24.4967 27.8273 11 H Isotropic = 24.3785 Anisotropy = 9.0221 XX= 23.9209 YX= 2.8854 ZX= -0.9073 XY= 2.0906 YY= 28.1927 ZY= -3.1152 XZ= -0.7805 YZ= -3.0249 ZZ= 21.0219 Eigenvalues: 19.8856 22.8567 30.3933 12 Br Isotropic = 1961.2413 Anisotropy = 1480.1001 XX= 2549.7320 YX= 615.6186 ZX= -183.3737 XY= 605.4747 YY= 1873.8830 ZY= -156.6624 XZ= -181.0697 YZ= -165.3037 ZZ= 1460.1089 Eigenvalues: 1403.0784 1532.6708 2947.9747 13 H Isotropic = 24.4689 Anisotropy = 11.9014 XX= 32.3371 YX= -0.9653 ZX= 0.2808 XY= -0.3774 YY= 20.7017 ZY= -0.1113 XZ= -1.4755 YZ= -0.6357 ZZ= 20.3680 Eigenvalues: 20.0643 20.9393 32.4032 14 C Isotropic = 52.6031 Anisotropy = 130.5845 XX= 2.8606 YX= 25.3762 ZX= -71.9372 XY= 27.1920 YY= 87.0214 ZY= -26.2243 XZ= -75.1261 YZ= -23.8186 ZZ= 67.9272 Eigenvalues: -45.5750 63.7249 139.6594 15 C Isotropic = 166.8665 Anisotropy = 24.1167 XX= 161.9032 YX= 8.1734 ZX= 4.7743 XY= 10.1871 YY= 162.0959 ZY= 6.5612 XZ= 6.1455 YZ= 6.8943 ZZ= 176.6002 Eigenvalues: 152.7822 164.8729 182.9443 16 H Isotropic = 30.4635 Anisotropy = 9.6351 XX= 30.0828 YX= -0.9946 ZX= -2.8194 XY= -1.1737 YY= 28.0117 ZY= 2.2088 XZ= -4.7146 YZ= 3.8297 ZZ= 33.2958 Eigenvalues: 26.4606 28.0429 36.8869 17 H Isotropic = 30.2591 Anisotropy = 8.5243 XX= 28.1495 YX= 2.4197 ZX= -0.2483 XY= 1.3998 YY= 35.4732 ZY= -0.5690 XZ= -0.6930 YZ= 0.6403 ZZ= 27.1546 Eigenvalues: 26.8825 27.9528 35.9420 18 H Isotropic = 30.2127 Anisotropy = 6.1805 XX= 31.8777 YX= -3.6709 ZX= 0.5394 XY= -2.3022 YY= 29.8520 ZY= 2.1162 XZ= 0.5946 YZ= 3.5017 ZZ= 28.9085 Eigenvalues: 25.5642 30.7410 34.3331 19 H Isotropic = 26.0627 Anisotropy = 4.9132 XX= 25.2646 YX= 0.4012 ZX= 0.9178 XY= -0.2403 YY= 27.4671 ZY= 2.3646 XZ= -0.3180 YZ= 2.9959 ZZ= 25.4565 Eigenvalues: 23.5752 25.2747 29.3381 20 H Isotropic = 30.0100 Anisotropy = 6.9663 XX= 32.9025 YX= -2.3968 ZX= 2.0154 XY= -0.3931 YY= 28.7520 ZY= 1.0168 XZ= 4.0946 YZ= -0.4200 ZZ= 28.3756 Eigenvalues: 26.4625 28.9133 34.6542 21 H Isotropic = 29.7183 Anisotropy = 7.1030 XX= 29.1244 YX= 2.7915 ZX= 1.4419 XY= 2.4040 YY= 33.1608 ZY= -0.8344 XZ= 2.7424 YZ= -0.3579 ZZ= 26.8697 Eigenvalues: 25.1547 29.5466 34.4536 22 H Isotropic = 29.9566 Anisotropy = 6.6197 XX= 28.7753 YX= 0.3434 ZX= -0.3813 XY= 0.3923 YY= 26.9416 ZY= 1.4748 XZ= 0.5718 YZ= 1.0366 ZZ= 34.1531 Eigenvalues: 26.6719 28.8282 34.3698 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 -- -482.81796 -62.47218 -56.29201 -56.28813 -56.28804 Alpha occ. eigenvalues -- -10.23562 -10.19697 -10.18952 -10.18893 -10.18864 Alpha occ. eigenvalues -- -10.18510 -10.18459 -10.17398 -10.17059 -10.16688 Alpha occ. eigenvalues -- -8.69061 -6.52161 -6.50919 -6.50893 -2.63200 Alpha occ. eigenvalues -- -2.62835 -2.62822 -2.61829 -2.61827 -0.88707 Alpha occ. eigenvalues -- -0.83045 -0.80282 -0.76026 -0.74146 -0.72776 Alpha occ. eigenvalues -- -0.65770 -0.62823 -0.60962 -0.54668 -0.51293 Alpha occ. eigenvalues -- -0.48455 -0.46364 -0.45575 -0.44631 -0.42738 Alpha occ. eigenvalues -- -0.42030 -0.41091 -0.40122 -0.39129 -0.38084 Alpha occ. eigenvalues -- -0.37063 -0.36054 -0.34180 -0.31883 -0.29355 Alpha occ. eigenvalues -- -0.27559 -0.25524 -0.24157 Alpha virt. eigenvalues -- -0.03517 -0.02902 -0.01781 -0.00213 0.01050 Alpha virt. eigenvalues -- 0.01123 0.01624 0.02446 0.03017 0.03912 Alpha virt. eigenvalues -- 0.04194 0.04790 0.05295 0.06056 0.06306 Alpha virt. eigenvalues -- 0.07109 0.07232 0.07699 0.08671 0.09029 Alpha virt. eigenvalues -- 0.09686 0.10051 0.10466 0.10711 0.11905 Alpha virt. eigenvalues -- 0.12155 0.12958 0.13300 0.13530 0.14134 Alpha virt. eigenvalues -- 0.14543 0.15589 0.16179 0.16648 0.17196 Alpha virt. eigenvalues -- 0.17775 0.17947 0.18426 0.19008 0.19546 Alpha virt. eigenvalues -- 0.19622 0.20179 0.20524 0.20876 0.21207 Alpha virt. eigenvalues -- 0.21725 0.22336 0.22835 0.23297 0.23971 Alpha virt. eigenvalues -- 0.24332 0.25046 0.25197 0.25730 0.26385 Alpha virt. eigenvalues -- 0.26626 0.26684 0.28126 0.28300 0.28878 Alpha virt. eigenvalues -- 0.29926 0.30567 0.31634 0.32148 0.33845 Alpha virt. eigenvalues -- 0.35370 0.35962 0.36296 0.37105 0.40458 Alpha virt. eigenvalues -- 0.41697 0.41783 0.42879 0.44122 0.44519 Alpha virt. eigenvalues -- 0.45536 0.46304 0.46663 0.48504 0.48912 Alpha virt. eigenvalues -- 0.49636 0.50927 0.51928 0.52590 0.52865 Alpha virt. eigenvalues -- 0.53314 0.54581 0.55692 0.56165 0.57260 Alpha virt. eigenvalues -- 0.58428 0.58603 0.59383 0.60155 0.60698 Alpha virt. eigenvalues -- 0.61429 0.62696 0.63006 0.63133 0.63551 Alpha virt. eigenvalues -- 0.64939 0.65773 0.66493 0.66837 0.67650 Alpha virt. eigenvalues -- 0.68200 0.69206 0.69578 0.70051 0.71229 Alpha virt. eigenvalues -- 0.71675 0.72398 0.73299 0.74164 0.75620 Alpha virt. eigenvalues -- 0.76444 0.78242 0.78579 0.78943 0.80045 Alpha virt. eigenvalues -- 0.81062 0.81797 0.82685 0.84384 0.84767 Alpha virt. eigenvalues -- 0.85921 0.86035 0.88345 0.88771 0.90779 Alpha virt. eigenvalues -- 0.91976 0.92149 0.93691 0.94936 0.96482 Alpha virt. eigenvalues -- 0.97101 1.02501 1.03053 1.04605 1.05348 Alpha virt. eigenvalues -- 1.08715 1.09440 1.12209 1.12993 1.15487 Alpha virt. eigenvalues -- 1.17466 1.17687 1.18534 1.20210 1.21091 Alpha virt. eigenvalues -- 1.23575 1.24832 1.27074 1.28294 1.29414 Alpha virt. eigenvalues -- 1.30565 1.30799 1.31430 1.32392 1.32963 Alpha virt. eigenvalues -- 1.35695 1.36420 1.39475 1.40430 1.43932 Alpha virt. eigenvalues -- 1.46169 1.46227 1.48258 1.49966 1.51517 Alpha virt. eigenvalues -- 1.52735 1.53053 1.54678 1.59801 1.61855 Alpha virt. eigenvalues -- 1.62592 1.65561 1.67012 1.72304 1.73968 Alpha virt. eigenvalues -- 1.76310 1.77324 1.78594 1.83007 1.84237 Alpha virt. eigenvalues -- 1.84725 1.85682 1.86148 1.87762 1.90972 Alpha virt. eigenvalues -- 1.92589 1.95519 1.96113 1.98163 1.99362 Alpha virt. eigenvalues -- 2.02946 2.03695 2.14388 2.15581 2.17369 Alpha virt. eigenvalues -- 2.19869 2.22622 2.22935 2.23946 2.25803 Alpha virt. eigenvalues -- 2.26395 2.28596 2.33332 2.33866 2.35718 Alpha virt. eigenvalues -- 2.37031 2.39958 2.41003 2.45953 2.49290 Alpha virt. eigenvalues -- 2.51335 2.55851 2.56127 2.63479 2.66275 Alpha virt. eigenvalues -- 2.68399 2.69843 2.70973 2.71823 2.73453 Alpha virt. eigenvalues -- 2.74567 2.76976 2.77532 2.81292 2.81548 Alpha virt. eigenvalues -- 2.84044 2.84803 2.87744 2.89128 2.90792 Alpha virt. eigenvalues -- 2.92599 2.95635 3.00016 3.02753 3.04275 Alpha virt. eigenvalues -- 3.07734 3.09382 3.10463 3.13198 3.15230 Alpha virt. eigenvalues -- 3.17644 3.18987 3.20319 3.21814 3.24444 Alpha virt. eigenvalues -- 3.25957 3.27005 3.28455 3.28685 3.29786 Alpha virt. eigenvalues -- 3.33418 3.34064 3.36032 3.36999 3.38041 Alpha virt. eigenvalues -- 3.41677 3.42950 3.44608 3.45679 3.48145 Alpha virt. eigenvalues -- 3.48569 3.50475 3.52399 3.52638 3.54541 Alpha virt. eigenvalues -- 3.55862 3.56914 3.57808 3.58711 3.59407 Alpha virt. eigenvalues -- 3.62013 3.63331 3.63467 3.65698 3.66024 Alpha virt. eigenvalues -- 3.72457 3.74072 3.76129 3.77607 3.79494 Alpha virt. eigenvalues -- 3.83517 3.83631 3.83796 3.87664 3.89795 Alpha virt. eigenvalues -- 3.91317 3.92029 3.93580 3.96376 4.00555 Alpha virt. eigenvalues -- 4.05501 4.07434 4.13370 4.20402 4.22245 Alpha virt. eigenvalues -- 4.22422 4.29243 4.30436 4.38311 4.45557 Alpha virt. eigenvalues -- 4.48181 4.56032 4.67036 4.76807 4.80990 Alpha virt. eigenvalues -- 5.00407 5.27152 6.20618 6.24867 6.25519 Alpha virt. eigenvalues -- 6.41360 6.43245 6.99217 7.57221 7.69559 Alpha virt. eigenvalues -- 7.87697 23.63460 23.78966 23.95221 24.00439 Alpha virt. eigenvalues -- 24.02017 24.03804 24.08924 24.11296 24.14884 Alpha virt. eigenvalues -- 24.31641 48.12603 289.77996 289.90583 290.10608 Alpha virt. eigenvalues -- 1020.96748 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.562666 0.351011 -0.468685 0.301278 -0.104286 0.021720 2 C 0.351011 9.137610 -2.525832 0.876096 -0.949170 0.349585 3 C -0.468685 -2.525832 9.938940 -1.802416 1.156930 -0.703421 4 C 0.301278 0.876096 -1.802416 9.275586 -1.305295 -0.151324 5 C -0.104286 -0.949170 1.156930 -1.305295 6.994432 -0.196284 6 C 0.021720 0.349585 -0.703421 -0.151324 -0.196284 6.861561 7 C -0.009033 -0.515081 0.675924 -0.909137 0.662827 -0.229286 8 C -0.148259 0.542215 -0.454884 -0.585025 -0.504798 -0.024408 9 H -0.007552 0.025586 -0.086563 0.016933 -0.008815 0.030111 10 H 0.000311 0.002016 0.018845 0.005110 0.016837 -0.051434 11 H -0.000072 -0.000826 -0.002856 -0.002415 -0.092349 0.458196 12 Br 0.000445 0.002500 0.040439 0.111805 -0.164395 0.081672 13 H -0.000790 -0.005447 -0.067359 0.501190 -0.131474 -0.007730 14 C -0.054769 -1.294458 -0.779372 0.542834 -0.035596 -0.016799 15 C -0.098668 0.280961 -0.323113 0.063761 -0.056696 0.008375 16 H 0.002366 -0.017655 -0.011394 -0.019898 -0.000939 0.000033 17 H 0.004942 -0.002502 0.000470 0.022287 0.001090 -0.000617 18 H -0.003350 0.014662 0.028457 -0.001570 -0.000839 0.001898 19 H -0.015196 -0.021610 0.065804 -0.007724 0.001303 -0.000579 20 H 0.376747 -0.073762 0.083318 0.002455 0.004568 -0.000211 21 H 0.407670 0.012182 -0.140941 -0.026241 -0.009983 -0.000153 22 H 0.396207 -0.022057 0.008281 0.021588 0.008109 0.003535 7 8 9 10 11 12 1 C -0.009033 -0.148259 -0.007552 0.000311 -0.000072 0.000445 2 C -0.515081 0.542215 0.025586 0.002016 -0.000826 0.002500 3 C 0.675924 -0.454884 -0.086563 0.018845 -0.002856 0.040439 4 C -0.909137 -0.585025 0.016933 0.005110 -0.002415 0.111805 5 C 0.662827 -0.504798 -0.008815 0.016837 -0.092349 -0.164395 6 C -0.229286 -0.024408 0.030111 -0.051434 0.458196 0.081672 7 C 6.280913 -0.041290 -0.073128 0.413416 -0.051105 0.041438 8 C -0.041290 7.337791 0.438176 -0.069311 0.029326 0.009425 9 H -0.073128 0.438176 0.580497 -0.005840 -0.000416 -0.000124 10 H 0.413416 -0.069311 -0.005840 0.584406 -0.005637 -0.000407 11 H -0.051105 0.029326 -0.000416 -0.005637 0.559742 -0.005833 12 Br 0.041438 0.009425 -0.000124 -0.000407 -0.005833 34.951745 13 H -0.013344 0.046509 -0.000411 0.000066 0.000042 -0.004163 14 C -0.130255 -0.117005 0.000929 0.000553 0.000060 0.004083 15 C -0.020561 0.068421 -0.000473 0.000051 0.000028 -0.000135 16 H -0.000793 0.019050 -0.000013 0.000001 -0.000000 0.000118 17 H 0.001290 -0.014664 0.000011 -0.000000 -0.000000 -0.000075 18 H 0.004844 0.002253 -0.000019 -0.000006 0.000002 -0.000471 19 H 0.002832 0.000248 -0.000091 -0.000001 0.000000 -0.000065 20 H 0.000657 -0.010985 -0.000272 -0.000002 0.000000 -0.000037 21 H 0.022053 0.048019 0.001899 0.000042 -0.000000 0.000044 22 H -0.014997 -0.016343 0.000361 -0.000001 -0.000002 -0.000180 13 14 15 16 17 18 1 C -0.000790 -0.054769 -0.098668 0.002366 0.004942 -0.003350 2 C -0.005447 -1.294458 0.280961 -0.017655 -0.002502 0.014662 3 C -0.067359 -0.779372 -0.323113 -0.011394 0.000470 0.028457 4 C 0.501190 0.542834 0.063761 -0.019898 0.022287 -0.001570 5 C -0.131474 -0.035596 -0.056696 -0.000939 0.001090 -0.000839 6 C -0.007730 -0.016799 0.008375 0.000033 -0.000617 0.001898 7 C -0.013344 -0.130255 -0.020561 -0.000793 0.001290 0.004844 8 C 0.046509 -0.117005 0.068421 0.019050 -0.014664 0.002253 9 H -0.000411 0.000929 -0.000473 -0.000013 0.000011 -0.000019 10 H 0.000066 0.000553 0.000051 0.000001 -0.000000 -0.000006 11 H 0.000042 0.000060 0.000028 -0.000000 -0.000000 0.000002 12 Br -0.004163 0.004083 -0.000135 0.000118 -0.000075 -0.000471 13 H 0.542484 0.022782 -0.003397 0.000214 -0.000579 -0.001509 14 C 0.022782 7.562094 0.113413 -0.015311 -0.062434 -0.097477 15 C -0.003397 0.113413 5.345918 0.409231 0.409491 0.426332 16 H 0.000214 -0.015311 0.409231 0.576543 -0.036060 -0.026337 17 H -0.000579 -0.062434 0.409491 -0.036060 0.575755 -0.028631 18 H -0.001509 -0.097477 0.426332 -0.026337 -0.028631 0.537728 19 H -0.000487 0.328394 -0.045082 -0.004709 -0.001105 0.006546 20 H -0.000090 -0.015641 -0.001267 -0.000042 -0.000051 0.000054 21 H 0.000123 0.039800 0.006420 0.000119 -0.000065 0.000028 22 H -0.000215 -0.020261 -0.001727 -0.000053 0.000152 -0.000013 19 20 21 22 1 C -0.015196 0.376747 0.407670 0.396207 2 C -0.021610 -0.073762 0.012182 -0.022057 3 C 0.065804 0.083318 -0.140941 0.008281 4 C -0.007724 0.002455 -0.026241 0.021588 5 C 0.001303 0.004568 -0.009983 0.008109 6 C -0.000579 -0.000211 -0.000153 0.003535 7 C 0.002832 0.000657 0.022053 -0.014997 8 C 0.000248 -0.010985 0.048019 -0.016343 9 H -0.000091 -0.000272 0.001899 0.000361 10 H -0.000001 -0.000002 0.000042 -0.000001 11 H 0.000000 0.000000 -0.000000 -0.000002 12 Br -0.000065 -0.000037 0.000044 -0.000180 13 H -0.000487 -0.000090 0.000123 -0.000215 14 C 0.328394 -0.015641 0.039800 -0.020261 15 C -0.045082 -0.001267 0.006420 -0.001727 16 H -0.004709 -0.000042 0.000119 -0.000053 17 H -0.001105 -0.000051 -0.000065 0.000152 18 H 0.006546 0.000054 0.000028 -0.000013 19 H 0.610128 0.005873 0.000483 0.000554 20 H 0.005873 0.567179 -0.026168 -0.026385 21 H 0.000483 -0.026168 0.580458 -0.039681 22 H 0.000554 -0.026385 -0.039681 0.569595 Mulliken charges: 1 1 C -0.514704 2 C -0.166021 3 C 1.349428 4 C -0.929877 5 C 0.714824 6 C -0.434440 7 C -0.098184 8 C -0.554464 9 H 0.089213 10 H 0.090986 11 H 0.114116 12 Br -0.067828 13 H 0.123585 14 C 0.024437 15 C -0.581286 16 H 0.125531 17 H 0.131295 18 H 0.137416 19 H 0.074484 20 H 0.114063 21 H 0.123892 22 H 0.133534 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.143215 2 C -0.166021 3 C 1.349428 4 C -0.806292 5 C 0.714824 6 C -0.320324 7 C -0.007198 8 C -0.465251 12 Br -0.067828 14 C 0.098921 15 C -0.187043 Electronic spatial extent (au): = 3035.7456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8553 Y= 0.7399 Z= -0.3071 Tot= 2.0209 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.6174 YY= -74.0294 ZZ= -80.9035 XY= -1.6248 XZ= 1.2326 YZ= -1.7210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1006 YY= 3.4874 ZZ= -3.3868 XY= -1.6248 XZ= 1.2326 YZ= -1.7210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -74.2961 YYY= -10.9226 ZZZ= 10.3838 XYY= -26.2337 XXY= -7.9842 XXZ= 4.5470 XZZ= -27.7505 YZZ= -7.7905 YYZ= -6.1502 XYZ= 4.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2476.3532 YYYY= -854.0162 ZZZZ= -363.1807 XXXY= 43.5596 XXXZ= -8.7734 YYYX= 48.5225 YYYZ= -32.0302 ZZZX= -22.3342 ZZZY= 0.3561 XXYY= -540.4178 XXZZ= -485.7002 YYZZ= -210.5408 XXYZ= -4.8066 YYXZ= -12.2142 ZZXY= 13.4671 N-N= 8.021032425942D+02 E-N=-8.656206998175D+03 KE= 2.957349412515D+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 Z isomer co nf 2\\0,1\C\C,1,1.510226955\C,2,1.492181591,1,115.5995154\C,3,1.398900 86,2,120.5738254,1,-117.8868071,0\C,4,1.387287685,3,119.9928027,2,178. 9888769,0\C,5,1.386285949,4,121.699996,3,-0.09221767,0\C,6,1.391688007 ,5,118.3650572,4,-0.2127249,0\C,3,1.399012057,4,118.467392,5,0.6597274 3,0\H,8,1.083340596,3,119.6459585,4,-179.9673898,0\H,7,1.083568511,6,1 19.3535026,5,179.850046,0\H,6,1.081381688,5,120.7074471,4,179.9380196, 0\Br,5,1.921425554,4,119.0436859,3,-179.9575447,0\H,4,1.081528542,3,11 9.8115476,8,-178.7852108,0\C,2,1.337155879,1,121.3099207,3,-179.721085 2,0\C,14,1.499340776,2,128.0660754,1,-177.6577939,0\H,15,1.094664329,1 4,110.2225257,2,126.0678746,0\H,15,1.095342742,14,111.1068817,2,-116.2 270548,0\H,15,1.089365147,14,112.7215403,2,5.17785972,0\H,14,1.0880216 62,15,115.0367552,16,-52.33356428,0\H,1,1.090936817,2,111.1873308,3,-1 79.9561197,0\H,1,1.094198932,2,111.4444025,3,-59.34282155,0\H,1,1.0944 98437,2,110.965115,3,59.23262711,0\\Version=ES64L-G16RevC.01\State=1-A \HF=-2961.9319087\RMSD=2.839e-09\Dipole=-0.3313921,0.5725955,-0.440987 4\Quadrupole=2.1495493,-0.6922722,-1.4572771,2.3072213,0.390267,-1.176 0509\PG=C01 [X(C10H11Br1)]\\@ The archive entry for this job was punched. A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 59 minutes 43.2 seconds. Elapsed time: 0 days 0 hours 3 minutes 58.8 seconds. File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 24 16:20:46 2026.