Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273185/Gau-281415.inp" -scrdir="/scratch/webmo-1704971/273185/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 281417. 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 23-Aug-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; ---------------------------------------------------------- C10H10Cl2 trans-beta-methylstyrene dichlorocarbene product ---------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 C 3 B4 2 A3 1 D2 0 C 5 B5 3 A4 2 D3 0 C 6 B6 5 A5 3 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 H 10 B10 9 A9 8 D8 0 H 9 B11 8 A10 7 D9 0 H 8 B12 7 A11 6 D10 0 H 7 B13 6 A12 5 D11 0 H 6 B14 5 A13 3 D12 0 C 2 B15 1 A14 3 D13 0 H 16 B16 2 A15 1 D14 0 H 16 B17 2 A16 1 D15 0 H 16 B18 2 A17 1 D16 0 H 2 B19 1 A18 3 D17 0 Cl 1 B20 2 A19 3 D18 0 Cl 1 B21 2 A20 3 D19 0 Variables: B1 1.49777 B2 1.5223 B3 1.08631 B4 1.49451 B5 1.39818 B6 1.38875 B7 1.39219 B8 1.38967 B9 1.39189 B10 1.0834 B11 1.08361 B12 1.08342 B13 1.08358 B14 1.08432 B15 1.50955 B16 1.0927 B17 1.08991 B18 1.09239 B19 1.08483 B20 1.77696 B21 1.7828 A1 59.98367 A2 113.86573 A3 124.34557 A4 119.07494 A5 120.75245 A6 120.12981 A7 119.57248 A8 120.18864 A9 119.40243 A10 120.10981 A11 120.20345 A12 119.77302 A13 119.45592 A14 123.40593 A15 109.97212 A16 111.76282 A17 110.87561 A18 111.86765 A19 118.26872 A20 120.00819 D1 101.83021 D2 -111.55113 D3 158.92081 D4 178.85412 D5 -0.21113 D6 -0.10872 D7 0.18588 D8 -179.56859 D9 -179.68714 D10 179.99247 D11 179.69403 D12 -1.51149 D13 110.60576 D14 -158.16531 D15 -38.05815 D16 82.44718 D17 -106.69412 D18 109.97933 D19 -107.71564 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 1.497766 3 6 0 1.318134 0.000000 0.736240 4 1 0 1.800586 0.972327 0.692723 5 6 0 2.274974 -1.147680 0.706918 6 6 0 3.202446 -1.232572 -0.335914 7 6 0 4.123097 -2.271156 -0.384643 8 6 0 4.134775 -3.242054 0.613059 9 6 0 3.221480 -3.163194 1.657505 10 6 0 2.298691 -2.122173 1.703245 11 1 0 1.597082 -2.069142 2.527068 12 1 0 3.226160 -3.911352 2.441368 13 1 0 4.852408 -4.052879 0.576161 14 1 0 4.831545 -2.324246 -1.202828 15 1 0 3.196581 -0.480753 -1.117243 16 6 0 -0.443495 1.179539 2.328875 17 1 0 -0.010901 1.114317 3.330171 18 1 0 -0.132572 2.125639 1.886020 19 1 0 -1.530942 1.196743 2.431195 20 1 0 -0.289208 -0.964338 1.901825 21 17 0 -0.534741 -1.470840 -0.841580 22 17 0 -0.469774 1.470611 -0.891620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497766 0.000000 3 C 1.509810 1.522301 0.000000 4 H 2.160416 2.199006 1.086312 0.000000 5 C 2.644317 2.667980 1.494514 2.172481 0.000000 6 C 3.447859 3.890665 2.493867 2.808003 1.398180 7 C 4.722926 5.069669 3.779199 4.132185 2.422656 8 C 5.289907 5.328225 4.296458 4.818277 2.802511 9 C 4.809475 4.517659 3.804898 4.477977 2.421112 10 C 3.562112 3.135254 2.529863 3.293204 1.393867 11 H 3.635670 2.809179 2.750678 3.557635 2.149785 12 H 5.627349 5.157244 4.674045 5.379622 3.398669 13 H 6.348515 6.389135 5.379827 5.880467 3.885928 14 H 5.494793 6.003262 4.637473 4.862841 3.401101 15 H 3.420159 4.157827 2.682365 2.708546 2.149817 16 C 2.647953 1.509550 2.651629 2.784929 3.928965 17 H 3.511675 2.144652 3.120339 3.202777 4.150098 18 H 2.844818 2.164869 2.818667 2.547781 4.230979 19 H 3.112344 2.155752 3.524528 3.764535 4.791080 20 H 2.151866 1.084829 2.207280 3.095132 2.834863 21 Cl 1.776956 2.814579 2.843595 3.711725 3.224403 22 Cl 1.782799 2.844741 2.830060 2.813000 4.116360 6 7 8 9 10 6 C 0.000000 7 C 1.388752 0.000000 8 C 2.409939 1.392189 0.000000 9 C 2.775136 2.403958 1.389674 0.000000 10 C 2.401318 2.776676 2.411191 1.391889 0.000000 11 H 3.387286 3.860003 3.388073 2.142838 1.083398 12 H 3.858720 3.388374 2.148547 1.083606 2.146203 13 H 3.392401 2.151644 1.083418 2.149598 3.394026 14 H 2.144122 1.083579 2.150652 3.387868 3.860238 15 H 1.084316 2.144919 3.391008 3.859448 3.384615 16 C 5.119791 6.334370 6.592045 5.722072 4.337315 17 H 5.410514 6.507781 6.599037 5.616333 4.296041 18 H 5.228471 6.526748 6.974440 6.266868 4.897790 19 H 5.996950 7.205791 7.423535 6.495626 5.119687 20 H 4.155847 5.138496 5.140091 4.149649 2.842048 21 Cl 3.778761 4.748132 5.201688 4.818577 3.863768 22 Cl 4.593605 5.945781 6.758339 6.449461 5.225497 11 12 13 14 15 11 H 0.000000 12 H 2.460686 0.000000 13 H 4.282335 2.478651 0.000000 14 H 4.943577 4.286762 2.480606 0.000000 15 H 4.285135 4.943035 4.285961 2.465543 0.000000 16 C 3.841506 6.276639 7.648319 7.250895 5.280383 17 H 3.655817 6.043665 7.611587 7.471351 5.710664 18 H 4.582449 6.930711 8.046107 7.347443 5.186148 19 H 4.523243 6.980168 8.470350 8.129251 6.144499 20 H 2.273677 4.618853 6.142693 6.140874 4.636739 21 Cl 4.031181 5.556817 6.139893 5.445717 3.870275 22 Cl 5.337525 7.330366 7.809542 6.527004 4.159434 16 17 18 19 20 16 C 0.000000 17 H 1.092697 0.000000 18 H 1.089908 1.767243 0.000000 19 H 1.092385 1.767902 1.765079 0.000000 20 H 2.191435 2.537407 3.093985 2.548020 0.000000 21 Cl 4.133354 4.935681 4.531688 4.338141 2.800554 22 Cl 3.233728 4.261576 2.873683 3.498883 3.710111 21 22 21 Cl 0.000000 22 Cl 2.942594 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] 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 -1.419801 -0.192477 0.133999 2 6 0 -1.246283 1.283959 0.316566 3 6 0 -0.331192 0.521063 -0.631062 4 1 0 -0.589480 0.636958 -1.679837 5 6 0 1.126091 0.290586 -0.392779 6 6 0 1.765406 -0.760243 -1.057566 7 6 0 3.123278 -0.991198 -0.880155 8 6 0 3.867311 -0.170835 -0.036586 9 6 0 3.242822 0.880441 0.623737 10 6 0 1.881422 1.108878 0.445516 11 1 0 1.408984 1.936375 0.961077 12 1 0 3.814618 1.527475 1.278412 13 1 0 4.926683 -0.350003 0.102786 14 1 0 3.601613 -1.813210 -1.399419 15 1 0 1.190666 -1.404154 -1.713915 16 6 0 -2.240269 2.305397 -0.180825 17 1 0 -1.753373 3.277474 -0.290302 18 1 0 -2.658646 2.024827 -1.147334 19 1 0 -3.067117 2.419226 0.523924 20 1 0 -0.804233 1.523023 1.277968 21 17 0 -0.985737 -1.264084 1.483377 22 17 0 -2.819112 -0.820117 -0.775049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2815565 0.4357537 0.4023772 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 855.4892730511 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= 400 RedAO= T EigKep= 1.72D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1307.61595903 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0030 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 400 NBasis= 400 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 400 NOA= 52 NOB= 52 NVA= 348 NVB= 348 **** Warning!!: The largest alpha MO coefficient is 0.14388046D+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= 6.03D-13 3.33D-08 XBig12= 1.57D+02 1.93D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.03D-13 3.33D-08 XBig12= 2.58D-01 1.94D-01. 3 vectors produced by pass 2 Test12= 6.03D-13 3.33D-08 XBig12= 8.91D-04 1.16D-02. 3 vectors produced by pass 3 Test12= 6.03D-13 3.33D-08 XBig12= 2.17D-06 3.83D-04. 3 vectors produced by pass 4 Test12= 6.03D-13 3.33D-08 XBig12= 5.56D-09 1.74D-05. 3 vectors produced by pass 5 Test12= 6.03D-13 3.33D-08 XBig12= 1.65D-11 7.40D-07. 2 vectors produced by pass 6 Test12= 6.03D-13 3.33D-08 XBig12= 5.16D-14 4.76D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-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 = 89.2631 Anisotropy = 64.9806 XX= 96.2438 YX= -0.4650 ZX= 37.8249 XY= 2.7041 YY= 76.6146 ZY= -14.9731 XZ= 33.9137 YZ= -9.6628 ZZ= 94.9307 Eigenvalues: 55.2532 79.9525 132.5835 2 C Isotropic = 148.5509 Anisotropy = 48.0485 XX= 151.2401 YX= 11.6497 ZX= 27.5714 XY= 5.8267 YY= 144.6423 ZY= -14.2755 XZ= 26.4492 YZ= -29.9800 ZZ= 149.7703 Eigenvalues: 109.3400 155.7294 180.5832 3 C Isotropic = 135.6463 Anisotropy = 59.8527 XX= 147.1147 YX= -3.9678 ZX= 28.7672 XY= 2.1632 YY= 127.7226 ZY= -14.5320 XZ= 39.5167 YZ= -4.9435 ZZ= 132.1016 Eigenvalues: 102.6328 128.7581 175.5481 4 H Isotropic = 29.4345 Anisotropy = 7.1404 XX= 30.4223 YX= -0.6535 ZX= 1.9531 XY= -1.3680 YY= 24.0184 ZY= -1.8149 XZ= -0.0940 YZ= 0.2933 ZZ= 33.8628 Eigenvalues: 23.8250 30.2838 34.1948 5 C Isotropic = 41.1554 Anisotropy = 189.3543 XX= -50.9211 YX= 30.6081 ZX= -33.9835 XY= 32.6033 YY= 68.2555 ZY= -70.7809 XZ= -33.9514 YZ= -64.8901 ZZ= 106.1318 Eigenvalues: -60.9485 17.0230 167.3916 6 C Isotropic = 46.8824 Anisotropy = 175.7613 XX= 15.4671 YX= -14.0968 ZX= -52.6245 XY= -18.4881 YY= 51.7162 ZY= -92.6664 XZ= -52.3115 YZ= -97.3577 ZZ= 73.4638 Eigenvalues: -62.7606 39.3511 164.0566 7 C Isotropic = 49.8542 Anisotropy = 184.1053 XX= 25.3477 YX= 51.2789 ZX= 0.4443 XY= 50.6682 YY= 29.6624 ZY= -98.8277 XZ= 0.1770 YZ= -99.1425 ZZ= 94.5526 Eigenvalues: -62.5172 39.4888 172.5911 8 C Isotropic = 50.8989 Anisotropy = 184.3301 XX= -49.5177 YX= 31.5660 ZX= -34.8897 XY= 32.5908 YY= 84.8907 ZY= -61.0662 XZ= -34.3960 YZ= -60.2208 ZZ= 117.3237 Eigenvalues: -59.6008 38.5118 173.7856 9 C Isotropic = 50.1900 Anisotropy = 183.3238 XX= 16.4245 YX= -16.1492 ZX= -54.1318 XY= -16.4580 YY= 51.4178 ZY= -98.9309 XZ= -53.3084 YZ= -96.5845 ZZ= 82.7276 Eigenvalues: -61.9653 40.1294 172.4059 10 C Isotropic = 51.9904 Anisotropy = 175.4741 XX= 30.5908 YX= 49.3421 ZX= 1.1609 XY= 51.5263 YY= 31.4543 ZY= -95.5333 XZ= -1.3436 YZ= -93.5130 ZZ= 93.9262 Eigenvalues: -56.8365 43.8346 168.9732 11 H Isotropic = 24.6596 Anisotropy = 10.6753 XX= 29.9487 YX= 2.9255 ZX= 3.0222 XY= 1.9481 YY= 22.3239 ZY= 1.4769 XZ= 2.9154 YZ= 2.0186 ZZ= 21.7061 Eigenvalues: 20.1547 22.0477 31.7764 12 H Isotropic = 24.3794 Anisotropy = 5.6316 XX= 27.4348 YX= -1.7227 ZX= -0.0751 XY= -1.6524 YY= 23.5836 ZY= 1.6080 XZ= 0.0530 YZ= 1.7242 ZZ= 22.1199 Eigenvalues: 20.8931 24.1113 28.1338 13 H Isotropic = 24.3997 Anisotropy = 4.5801 XX= 24.4975 YX= -0.2339 ZX= 0.3586 XY= -0.1588 YY= 25.0481 ZY= 2.9820 XZ= 0.4747 YZ= 3.0560 ZZ= 23.6534 Eigenvalues: 21.1914 24.5545 27.4531 14 H Isotropic = 24.2984 Anisotropy = 5.4704 XX= 27.4306 YX= 0.1979 ZX= 1.4320 XY= 0.1722 YY= 22.8195 ZY= 1.6613 XZ= 1.5714 YZ= 1.5716 ZZ= 22.6452 Eigenvalues: 20.9608 23.9892 27.9453 15 H Isotropic = 24.1165 Anisotropy = 9.5606 XX= 27.5069 YX= -4.0022 ZX= -2.5708 XY= -3.0517 YY= 22.8727 ZY= 2.0243 XZ= -2.2143 YZ= 1.8606 ZZ= 21.9700 Eigenvalues: 20.3882 21.4710 30.4902 16 C Isotropic = 167.4923 Anisotropy = 28.3231 XX= 168.5131 YX= -14.7968 ZX= 6.9912 XY= -13.9864 YY= 172.1015 ZY= -2.8184 XZ= 5.9581 YZ= -2.1534 ZZ= 161.8623 Eigenvalues: 154.2027 161.8999 186.3744 17 H Isotropic = 30.3227 Anisotropy = 10.6243 XX= 28.0796 YX= 0.0229 ZX= 0.1830 XY= 0.6622 YY= 37.1499 ZY= -1.0381 XZ= 0.5917 YZ= -2.3561 ZZ= 25.7385 Eigenvalues: 25.4209 28.1416 37.4056 18 H Isotropic = 30.9497 Anisotropy = 7.7444 XX= 29.7056 YX= -1.4526 ZX= 4.3026 XY= -2.0553 YY= 31.0347 ZY= -0.7087 XZ= 4.7204 YZ= -0.7213 ZZ= 32.1087 Eigenvalues: 26.0447 30.6917 36.1126 19 H Isotropic = 30.1488 Anisotropy = 10.5797 XX= 32.9008 YX= -3.9474 ZX= -4.2127 XY= -4.2598 YY= 29.5484 ZY= 1.8716 XZ= -2.8554 YZ= 1.0916 ZZ= 27.9973 Eigenvalues: 25.9180 27.3266 37.2020 20 H Isotropic = 29.9543 Anisotropy = 8.6178 XX= 28.7500 YX= 0.0034 ZX= 6.0487 XY= -0.8675 YY= 29.2849 ZY= 1.2417 XZ= 2.7190 YZ= 4.6198 ZZ= 31.8279 Eigenvalues: 24.6438 29.5195 35.6995 21 Cl Isotropic = 631.8278 Anisotropy = 575.5800 XX= 488.8420 YX= 43.5057 ZX= 233.4493 XY= -3.2351 YY= 643.7777 ZY= -253.3230 XZ= 277.4665 YZ= -203.3770 ZZ= 762.8637 Eigenvalues: 277.9302 602.0053 1015.5478 22 Cl Isotropic = 643.5512 Anisotropy = 579.0886 XX= 758.9692 YX= 173.9718 ZX= 309.1705 XY= 202.9658 YY= 491.4783 ZY= -4.0443 XZ= 250.4832 YZ= -72.9855 ZZ= 680.2060 Eigenvalues: 300.7841 600.2592 1029.6102 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.55794-101.55572 -10.29812 -10.21002 -10.20973 Alpha occ. eigenvalues -- -10.19578 -10.18263 -10.18190 -10.18175 -10.18111 Alpha occ. eigenvalues -- -10.18060 -10.17984 -9.47223 -9.47000 -7.23705 Alpha occ. eigenvalues -- -7.23493 -7.22694 -7.22670 -7.22467 -7.22440 Alpha occ. eigenvalues -- -0.94165 -0.87048 -0.83645 -0.82750 -0.76950 Alpha occ. eigenvalues -- -0.75786 -0.72842 -0.64308 -0.61932 -0.58697 Alpha occ. eigenvalues -- -0.56975 -0.53497 -0.49560 -0.49166 -0.46621 Alpha occ. eigenvalues -- -0.46120 -0.43671 -0.43241 -0.42739 -0.41337 Alpha occ. eigenvalues -- -0.39999 -0.38321 -0.37322 -0.36879 -0.35722 Alpha occ. eigenvalues -- -0.35213 -0.32220 -0.30768 -0.30456 -0.28702 Alpha occ. eigenvalues -- -0.26543 -0.25452 Alpha virt. eigenvalues -- -0.03284 -0.02290 -0.01242 -0.00400 0.00031 Alpha virt. eigenvalues -- 0.01130 0.01868 0.02659 0.03136 0.03393 Alpha virt. eigenvalues -- 0.04465 0.05345 0.05692 0.05888 0.06259 Alpha virt. eigenvalues -- 0.07060 0.07613 0.08352 0.08670 0.09182 Alpha virt. eigenvalues -- 0.09391 0.09749 0.10545 0.11293 0.11589 Alpha virt. eigenvalues -- 0.11955 0.12261 0.12740 0.13351 0.13781 Alpha virt. eigenvalues -- 0.14464 0.14908 0.15106 0.15260 0.15899 Alpha virt. eigenvalues -- 0.16130 0.16598 0.17584 0.18034 0.18843 Alpha virt. eigenvalues -- 0.19210 0.19348 0.19779 0.20035 0.20477 Alpha virt. eigenvalues -- 0.20733 0.21437 0.21872 0.22168 0.22740 Alpha virt. eigenvalues -- 0.22830 0.23600 0.23687 0.23929 0.24546 Alpha virt. eigenvalues -- 0.24650 0.26027 0.26345 0.26700 0.27043 Alpha virt. eigenvalues -- 0.27682 0.28167 0.28227 0.29181 0.29591 Alpha virt. eigenvalues -- 0.30832 0.32039 0.32143 0.32523 0.34392 Alpha virt. eigenvalues -- 0.35146 0.37485 0.39483 0.40698 0.41983 Alpha virt. eigenvalues -- 0.42249 0.42811 0.43569 0.44184 0.45225 Alpha virt. eigenvalues -- 0.46049 0.47537 0.47903 0.48123 0.48739 Alpha virt. eigenvalues -- 0.49603 0.50206 0.50423 0.51350 0.51719 Alpha virt. eigenvalues -- 0.51922 0.52306 0.53075 0.53335 0.54084 Alpha virt. eigenvalues -- 0.55126 0.55328 0.56058 0.58598 0.59323 Alpha virt. eigenvalues -- 0.60315 0.61145 0.61861 0.62364 0.63232 Alpha virt. eigenvalues -- 0.63658 0.64085 0.64510 0.64645 0.65162 Alpha virt. eigenvalues -- 0.66329 0.67124 0.68065 0.69178 0.69465 Alpha virt. eigenvalues -- 0.70150 0.71805 0.72369 0.73107 0.73532 Alpha virt. eigenvalues -- 0.74639 0.75596 0.76027 0.76524 0.76636 Alpha virt. eigenvalues -- 0.77781 0.78904 0.79693 0.80590 0.81480 Alpha virt. eigenvalues -- 0.82267 0.82541 0.83268 0.83920 0.85101 Alpha virt. eigenvalues -- 0.85523 0.86535 0.88183 0.89198 0.93377 Alpha virt. eigenvalues -- 0.93500 0.95952 0.97350 1.00280 1.01466 Alpha virt. eigenvalues -- 1.02962 1.03914 1.04982 1.07818 1.08476 Alpha virt. eigenvalues -- 1.11990 1.12540 1.14553 1.16295 1.17130 Alpha virt. eigenvalues -- 1.18633 1.20687 1.21576 1.22417 1.25159 Alpha virt. eigenvalues -- 1.26638 1.27365 1.28649 1.29342 1.29848 Alpha virt. eigenvalues -- 1.31447 1.32311 1.33728 1.34059 1.34415 Alpha virt. eigenvalues -- 1.35923 1.36468 1.38039 1.40027 1.41742 Alpha virt. eigenvalues -- 1.43048 1.45480 1.48059 1.48487 1.50080 Alpha virt. eigenvalues -- 1.51573 1.51979 1.53720 1.55997 1.56782 Alpha virt. eigenvalues -- 1.60555 1.61051 1.63059 1.65269 1.68255 Alpha virt. eigenvalues -- 1.70161 1.76568 1.78009 1.78917 1.80715 Alpha virt. eigenvalues -- 1.84213 1.91574 1.93077 1.94488 1.96230 Alpha virt. eigenvalues -- 1.99564 2.09393 2.15017 2.17418 2.18801 Alpha virt. eigenvalues -- 2.20287 2.22811 2.23597 2.26684 2.30219 Alpha virt. eigenvalues -- 2.32232 2.32958 2.33853 2.34906 2.35482 Alpha virt. eigenvalues -- 2.36177 2.37658 2.38394 2.40362 2.41592 Alpha virt. eigenvalues -- 2.44823 2.47360 2.48621 2.49388 2.50974 Alpha virt. eigenvalues -- 2.52098 2.55217 2.56760 2.57328 2.58556 Alpha virt. eigenvalues -- 2.61013 2.65289 2.66306 2.66491 2.67329 Alpha virt. eigenvalues -- 2.69296 2.71618 2.73364 2.74051 2.74475 Alpha virt. eigenvalues -- 2.76214 2.76956 2.77197 2.83528 2.84111 Alpha virt. eigenvalues -- 2.85220 2.86746 2.87180 2.89055 2.90652 Alpha virt. eigenvalues -- 2.95120 2.95955 2.97676 3.00842 3.04625 Alpha virt. eigenvalues -- 3.07604 3.10266 3.12308 3.14059 3.15087 Alpha virt. eigenvalues -- 3.17304 3.17928 3.21594 3.23081 3.25318 Alpha virt. eigenvalues -- 3.28477 3.29588 3.30026 3.30474 3.30639 Alpha virt. eigenvalues -- 3.32241 3.32991 3.34863 3.38021 3.40858 Alpha virt. eigenvalues -- 3.41863 3.42147 3.42921 3.45429 3.47805 Alpha virt. eigenvalues -- 3.48921 3.49074 3.52004 3.54119 3.54539 Alpha virt. eigenvalues -- 3.56512 3.57825 3.59431 3.60285 3.61040 Alpha virt. eigenvalues -- 3.63458 3.64134 3.64519 3.67633 3.69787 Alpha virt. eigenvalues -- 3.71387 3.73559 3.75443 3.75677 3.75799 Alpha virt. eigenvalues -- 3.77033 3.78706 3.82629 3.83878 3.85903 Alpha virt. eigenvalues -- 3.87824 3.90368 3.92958 3.93306 3.95375 Alpha virt. eigenvalues -- 3.95682 3.97674 3.98935 4.07305 4.11419 Alpha virt. eigenvalues -- 4.16939 4.21729 4.25070 4.29055 4.40079 Alpha virt. eigenvalues -- 4.45885 4.53543 4.59068 4.67259 4.79160 Alpha virt. eigenvalues -- 4.82857 5.02226 5.29866 9.82707 9.89172 Alpha virt. eigenvalues -- 23.65265 23.68714 23.83880 23.99193 24.00426 Alpha virt. eigenvalues -- 24.03052 24.09399 24.10394 24.11835 24.22074 Alpha virt. eigenvalues -- 25.99306 26.04471 26.06088 26.30412 27.50747 Alpha virt. eigenvalues -- 27.62783 215.83511 215.90520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.172559 -1.470349 -5.678956 0.070690 2.406841 1.952723 2 C -1.470349 10.200453 -5.791334 -0.026367 4.622457 0.977034 3 C -5.678956 -5.791334 29.041911 0.178067 -17.254088 -5.728473 4 H 0.070690 -0.026367 0.178067 0.575315 0.066297 0.126496 5 C 2.406841 4.622457 -17.254088 0.066297 26.409337 2.564045 6 C 1.952723 0.977034 -5.728473 0.126496 2.564045 12.087048 7 C 0.489500 0.330522 -2.953834 0.046638 2.003531 -0.512902 8 C -0.096533 -0.086065 0.625630 -0.001693 -2.060414 0.433810 9 C -0.311420 -0.476015 1.251424 -0.014969 -0.759625 -2.288358 10 C -2.511294 -2.420717 12.236350 -0.151149 -12.424190 -3.791849 11 H 0.020090 0.008583 -0.094585 0.000467 0.057899 0.029552 12 H -0.001149 -0.000404 0.004751 0.000020 0.021896 -0.000251 13 H 0.000266 -0.000112 -0.000205 -0.000002 -0.001692 0.025878 14 H -0.000297 -0.000434 0.001982 -0.000013 0.024944 -0.053117 15 H 0.007262 -0.001912 0.003383 0.002400 -0.108839 0.490839 16 C 0.144410 0.429447 -0.820395 0.019928 0.344740 0.188786 17 H 0.021708 -0.013086 -0.063043 0.001147 0.002930 -0.005604 18 H 0.002205 -0.072326 0.027440 0.002848 0.005536 0.002918 19 H -0.044783 -0.040129 0.076206 -0.000578 -0.033701 -0.003352 20 H -0.006813 0.269891 0.167767 0.003898 -0.172999 -0.023099 21 Cl -0.400612 -0.049692 1.182597 0.007275 -1.823774 0.043651 22 Cl -0.680078 0.041643 0.193183 -0.009865 0.380897 -0.037810 7 8 9 10 11 12 1 C 0.489500 -0.096533 -0.311420 -2.511294 0.020090 -0.001149 2 C 0.330522 -0.086065 -0.476015 -2.420717 0.008583 -0.000404 3 C -2.953834 0.625630 1.251424 12.236350 -0.094585 0.004751 4 H 0.046638 -0.001693 -0.014969 -0.151149 0.000467 0.000020 5 C 2.003531 -2.060414 -0.759625 -12.424190 0.057899 0.021896 6 C -0.512902 0.433810 -2.288358 -3.791849 0.029552 -0.000251 7 C 8.859436 -0.134318 1.141714 -3.336684 0.002691 0.017033 8 C -0.134318 5.933327 -0.146268 1.234414 0.015201 -0.062785 9 C 1.141714 -0.146268 8.316501 -0.571611 -0.085988 0.406779 10 C -3.336684 1.234414 -0.571611 17.498702 0.371374 -0.049905 11 H 0.002691 0.015201 -0.085988 0.371374 0.598761 -0.006399 12 H 0.017033 -0.062785 0.406779 -0.049905 -0.006399 0.591096 13 H -0.072114 0.428608 -0.070270 0.026163 -0.000453 -0.005703 14 H 0.421811 -0.074039 0.024344 -0.009577 0.000116 -0.000435 15 H -0.081157 0.032842 -0.013853 0.008940 -0.000436 0.000099 16 C 0.010758 -0.004708 -0.084797 -0.332352 0.003796 0.000113 17 H -0.001450 0.000571 -0.000103 0.008370 0.000020 0.000001 18 H 0.000345 0.000065 -0.000159 0.002716 -0.000034 0.000000 19 H -0.000120 0.000026 0.000135 0.011428 0.000071 -0.000000 20 H -0.002181 0.001510 0.021416 0.092248 0.001192 0.000072 21 Cl -0.104649 0.060118 -0.109568 0.956966 -0.002389 0.000275 22 Cl 0.118295 -0.021387 0.072998 -0.136743 -0.000870 -0.000039 13 14 15 16 17 18 1 C 0.000266 -0.000297 0.007262 0.144410 0.021708 0.002205 2 C -0.000112 -0.000434 -0.001912 0.429447 -0.013086 -0.072326 3 C -0.000205 0.001982 0.003383 -0.820395 -0.063043 0.027440 4 H -0.000002 -0.000013 0.002400 0.019928 0.001147 0.002848 5 C -0.001692 0.024944 -0.108839 0.344740 0.002930 0.005536 6 C 0.025878 -0.053117 0.490839 0.188786 -0.005604 0.002918 7 C -0.072114 0.421811 -0.081157 0.010758 -0.001450 0.000345 8 C 0.428608 -0.074039 0.032842 -0.004708 0.000571 0.000065 9 C -0.070270 0.024344 -0.013853 -0.084797 -0.000103 -0.000159 10 C 0.026163 -0.009577 0.008940 -0.332352 0.008370 0.002716 11 H -0.000453 0.000116 -0.000436 0.003796 0.000020 -0.000034 12 H -0.005703 -0.000435 0.000099 0.000113 0.000001 0.000000 13 H 0.590667 -0.005576 -0.000414 -0.000011 -0.000000 0.000000 14 H -0.005576 0.589763 -0.006122 -0.000007 -0.000000 0.000000 15 H -0.000414 -0.006122 0.576021 0.000357 -0.000001 0.000011 16 C -0.000011 -0.000007 0.000357 5.616625 0.431006 0.390817 17 H -0.000000 -0.000000 -0.000001 0.431006 0.553902 -0.028289 18 H 0.000000 0.000000 0.000011 0.390817 -0.028289 0.544475 19 H -0.000000 0.000000 -0.000002 0.389030 -0.032167 -0.027898 20 H -0.000001 0.000000 0.000093 -0.041541 -0.005305 0.007638 21 Cl -0.000142 0.000257 0.000087 0.073450 -0.000879 0.000704 22 Cl 0.000019 -0.000083 -0.000544 -0.266310 -0.004639 0.004791 19 20 21 22 1 C -0.044783 -0.006813 -0.400612 -0.680078 2 C -0.040129 0.269891 -0.049692 0.041643 3 C 0.076206 0.167767 1.182597 0.193183 4 H -0.000578 0.003898 0.007275 -0.009865 5 C -0.033701 -0.172999 -1.823774 0.380897 6 C -0.003352 -0.023099 0.043651 -0.037810 7 C -0.000120 -0.002181 -0.104649 0.118295 8 C 0.000026 0.001510 0.060118 -0.021387 9 C 0.000135 0.021416 -0.109568 0.072998 10 C 0.011428 0.092248 0.956966 -0.136743 11 H 0.000071 0.001192 -0.002389 -0.000870 12 H -0.000000 0.000072 0.000275 -0.000039 13 H -0.000000 -0.000001 -0.000142 0.000019 14 H 0.000000 0.000000 0.000257 -0.000083 15 H -0.000002 0.000093 0.000087 -0.000544 16 C 0.389030 -0.041541 0.073450 -0.266310 17 H -0.032167 -0.005305 -0.000879 -0.004639 18 H -0.027898 0.007638 0.000704 0.004791 19 H 0.552171 -0.003692 0.003383 0.015334 20 H -0.003692 0.579725 -0.004442 0.016770 21 Cl 0.003383 -0.004442 17.993321 -0.567687 22 Cl 0.015334 0.016770 -0.567687 17.962776 Mulliken charges: 1 1 C 0.914031 2 C -0.431088 3 C -0.605776 4 H 0.103150 5 C 1.727974 6 C -0.477963 7 C -0.242866 8 C -0.077912 9 C -0.302307 10 C -0.711599 11 H 0.081341 12 H 0.084937 13 H 0.085094 14 H 0.086484 15 H 0.090944 16 C -0.493141 17 H 0.134911 18 H 0.136196 19 H 0.138638 20 H 0.097852 21 Cl -0.258250 22 Cl -0.080650 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.914031 2 C -0.333236 3 C -0.502626 5 C 1.727974 6 C -0.387020 7 C -0.156382 8 C 0.007183 9 C -0.217370 10 C -0.630258 16 C -0.083396 21 Cl -0.258250 22 Cl -0.080650 Electronic spatial extent (au): = 2894.2121 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2148 Y= 2.0362 Z= -0.4690 Tot= 2.4169 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.5154 YY= -83.2326 ZZ= -85.3659 XY= -4.8467 XZ= 1.4839 YZ= 4.1183 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5225 YY= 0.8053 ZZ= -1.3279 XY= -4.8467 XZ= 1.4839 YZ= 4.1183 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.2377 YYY= -3.0066 ZZZ= 2.3743 XYY= -5.8180 XXY= -1.7119 XXZ= 5.5286 XZZ= -8.8244 YZZ= -3.2063 YYZ= 2.6990 XYZ= 8.2984 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2588.3317 YYYY= -758.5193 ZZZZ= -471.7097 XXXY= -21.3388 XXXZ= 37.6144 YYYX= 1.3662 YYYZ= 6.2477 ZZZX= 12.7467 ZZZY= -3.5998 XXYY= -571.6869 XXZZ= -542.0948 YYZZ= -193.1183 XXYZ= 37.2975 YYXZ= 1.1734 ZZXY= 0.1244 N-N= 8.554892730511D+02 E-N=-4.796343671451D+03 KE= 1.303701187961D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C10H10Cl2\ESSELMAN\23-Aug -2025\0\\#N B3LYP/6-311+G(2d,p) NMR\\C10H10Cl2 trans-beta-methylstyren e dichlorocarbene product\\0,1\C\C,1,1.497765825\C,2,1.522301111,1,59. 98367185\H,3,1.086311807,2,113.8657316,1,101.8302065,0\C,3,1.494514027 ,2,124.345575,1,-111.5511349,0\C,5,1.398179893,3,119.0749364,2,158.920 806,0\C,6,1.388751685,5,120.7524453,3,178.8541226,0\C,7,1.392188642,6, 120.1298064,5,-0.21113224,0\C,8,1.389674136,7,119.5724781,6,-0.1087213 7,0\C,9,1.391889417,8,120.1886382,7,0.18588036,0\H,10,1.0833984,9,119. 40243,8,-179.5685885,0\H,9,1.083606487,8,120.10981,7,-179.6871363,0\H, 8,1.083418092,7,120.2034544,6,179.9924692,0\H,7,1.083578886,6,119.7730 188,5,179.6940323,0\H,6,1.084316122,5,119.4559208,3,-1.51149257,0\C,2, 1.509550119,1,123.4059296,3,110.6057601,0\H,16,1.092696949,2,109.97212 32,1,-158.1653083,0\H,16,1.089907559,2,111.7628171,1,-38.05815432,0\H, 16,1.092385376,2,110.8756071,1,82.44718474,0\H,2,1.084828836,1,111.867 652,3,-106.6941249,0\Cl,1,1.776956416,2,118.268717,3,109.9793306,0\Cl, 1,1.782798786,2,120.0081905,3,-107.715639,0\\Version=ES64L-G16RevC.01\ State=1-A\HF=-1307.615959\RMSD=3.615e-09\Dipole=0.476027,-0.0318322,0. 8225549\Quadrupole=-1.1915737,0.6752736,0.5163001,-1.6390663,-4.534350 8,-0.0296726\PG=C01 [X(C10H10Cl2)]\\@ The archive entry for this job was punched. NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 30 minutes 22.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 59.9 seconds. File lengths (MBytes): RWF= 94 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 23 15:42:26 2025.