Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/672890/Gau-29875.inp" -scrdir="/scratch/webmo-13362/672890/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 29876. 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 25-Dec-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2,172=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; -------------------------------------- C5H11Cl UW-Bootcamp tert-amyl chloride -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Cl 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 H 3 B5 1 A4 2 D3 0 C 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 H 7 B8 1 A7 2 D6 0 H 7 B9 1 A8 2 D7 0 C 1 B10 2 A9 3 D8 0 C 11 B11 1 A10 2 D9 0 H 12 B12 11 A11 1 D10 0 H 12 B13 11 A12 1 D11 0 H 12 B14 11 A13 1 D12 0 H 11 B15 1 A14 2 D13 0 H 11 B16 1 A15 2 D14 0 Variables: B1 1.87031 B2 1.52478 B3 1.09448 B4 1.09058 B5 1.09035 B6 1.52403 B7 1.09482 B8 1.09041 B9 1.08894 B10 1.53449 B11 1.52798 B12 1.09211 B13 1.09172 B14 1.09093 B15 1.09303 B16 1.09717 A1 106.2805 A2 109.34062 A3 111.16711 A4 111.09557 A5 106.8344 A6 109.26583 A7 110.71149 A8 111.8721 A9 107.82622 A10 117.00384 A11 109.91092 A12 112.11055 A13 111.23271 A14 107.92377 A15 106.1991 D1 178.78593 D2 -61.64027 D3 59.28729 D4 119.01586 D5 178.40318 D6 -62.44523 D7 58.36237 D8 -118.67012 D9 -63.96922 D10 177.45485 D11 -63.23684 D12 58.02484 D13 60.09712 D14 173.73827 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.870309 3 6 0 1.463636 0.000000 -0.427456 4 1 0 1.522129 -0.021881 -1.520156 5 1 0 1.977067 0.894939 -0.074145 6 1 0 1.985996 -0.874592 -0.038751 7 6 0 -0.707553 -1.275626 -0.441368 8 1 0 -0.755323 -1.302375 -1.534816 9 1 0 -0.162118 -2.156507 -0.101450 10 1 0 -1.722733 -1.332099 -0.051488 11 6 0 -0.700850 1.281716 -0.469755 12 6 0 -2.178781 1.434791 -0.113374 13 1 0 -2.547198 2.401967 -0.462010 14 1 0 -2.795815 0.664131 -0.579423 15 1 0 -2.332017 1.386846 0.965675 16 1 0 -0.139632 2.134471 -0.079158 17 1 0 -0.585999 1.311203 -1.560496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.870309 0.000000 3 C 1.524779 2.724327 0.000000 4 H 2.151332 3.716531 1.094482 0.000000 5 H 2.171452 2.913865 1.090575 1.771573 0.000000 6 H 2.170390 2.890260 1.090350 1.771115 1.769907 7 C 1.524027 2.733442 2.518229 2.776173 3.471799 8 H 2.149966 3.723112 2.801108 2.612789 3.798381 9 H 2.164970 2.926540 2.720272 3.066927 3.726684 10 H 2.178290 2.904410 3.474016 3.795100 4.318417 11 C 1.534489 2.758602 2.515867 2.782866 2.734473 12 C 2.611238 3.277302 3.927401 4.218728 4.190949 13 H 3.531447 4.206824 4.675193 4.853260 4.784406 14 H 2.931447 3.776087 4.313593 4.472161 4.805099 15 H 2.879960 2.860071 4.274475 4.797739 4.459977 16 H 2.140498 2.894112 2.692164 3.080224 2.452933 17 H 2.120801 3.719284 2.684034 2.494583 2.991960 6 7 8 9 10 6 H 0.000000 7 C 2.752841 0.000000 8 H 3.152148 1.094817 0.000000 9 H 2.502325 1.090410 1.770867 0.000000 10 H 3.736863 1.088938 1.771165 1.765691 0.000000 11 C 3.471970 2.557508 2.795505 3.499608 2.837466 12 C 4.762792 3.101364 3.396882 4.118798 2.804905 13 H 5.609353 4.112106 4.252514 5.157353 3.845974 14 H 5.052298 2.853516 2.990573 3.888549 2.327048 15 H 4.976767 3.421610 3.996289 4.289822 2.966228 16 H 3.684344 3.475988 3.782846 4.291095 3.811047 17 H 3.702509 2.821154 2.619183 3.785962 3.249049 11 12 13 14 15 11 C 0.000000 12 C 1.527978 0.000000 13 H 2.159635 1.092111 0.000000 14 H 2.186850 1.091719 1.759452 0.000000 15 H 2.175365 1.090929 1.764952 1.767697 0.000000 16 H 1.093034 2.156119 2.452448 3.076926 2.541096 17 H 1.097168 2.155549 2.498548 2.502897 3.071781 16 17 16 H 0.000000 17 H 1.752534 0.000000 Stoichiometry C5H11Cl Framework group C1[X(C5H11Cl)] Deg. of freedom 45 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 0.259485 -0.412375 0.001926 2 17 0 0.841479 1.365053 -0.007434 3 6 0 1.296350 -1.205823 -0.785667 4 1 0 1.014331 -2.263319 -0.793337 5 1 0 1.356590 -0.859210 -1.817939 6 1 0 2.284451 -1.117962 -0.333118 7 6 0 0.212393 -0.853710 1.459892 8 1 0 -0.152292 -1.884602 1.513660 9 1 0 1.206990 -0.819349 1.905528 10 1 0 -0.448682 -0.223871 2.053245 11 6 0 -1.105804 -0.463311 -0.696678 12 6 0 -2.254907 0.291462 -0.029896 13 1 0 -3.155090 0.216128 -0.643656 14 1 0 -2.496929 -0.114512 0.954208 15 1 0 -2.016966 1.349606 0.087751 16 1 0 -0.974079 -0.100821 -1.719406 17 1 0 -1.368575 -1.525438 -0.778016 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9983270 2.3579618 1.8942007 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 248 symmetry adapted cartesian basis functions of A symmetry. There are 236 symmetry adapted basis functions of A symmetry. 236 basis functions, 357 primitive gaussians, 248 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 316.8869842801 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 236 RedAO= T EigKep= 1.98D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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) = -657.463556299 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 236 NBasis= 236 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 236 NOA= 29 NOB= 29 NVA= 207 NVB= 207 **** Warning!!: The largest alpha MO coefficient is 0.66617644D+02 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= 17 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= 2.00D-13 3.33D-08 XBig12= 6.23D+00 5.25D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.00D-13 3.33D-08 XBig12= 1.20D-02 3.46D-02. 3 vectors produced by pass 2 Test12= 2.00D-13 3.33D-08 XBig12= 3.26D-05 2.10D-03. 3 vectors produced by pass 3 Test12= 2.00D-13 3.33D-08 XBig12= 1.46D-07 1.83D-04. 3 vectors produced by pass 4 Test12= 2.00D-13 3.33D-08 XBig12= 3.55D-10 4.21D-06. 3 vectors produced by pass 5 Test12= 2.00D-13 3.33D-08 XBig12= 1.10D-12 2.43D-07. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 96.1681 Anisotropy = 78.1709 XX= 80.9842 YX= 21.4747 ZX= 2.5905 XY= 21.0841 YY= 141.5533 ZY= 0.6452 XZ= 4.3151 YZ= -3.1158 ZZ= 65.9669 Eigenvalues: 64.5789 75.6435 148.2821 2 Cl Isotropic = 669.5310 Anisotropy = 573.2178 XX= 483.8484 YX= 192.8255 ZX= -2.7902 XY= 179.6763 YY= 985.3729 ZY= -49.5979 XZ= -8.3625 YZ= -50.0833 ZZ= 539.3715 Eigenvalues: 421.3079 535.6088 1051.6761 3 C Isotropic = 146.6812 Anisotropy = 52.1346 XX= 151.0537 YX= -17.1703 ZX= -17.1322 XY= -18.1243 YY= 149.0082 ZY= 15.9543 XZ= -18.4549 YZ= 15.8493 ZZ= 139.9817 Eigenvalues: 126.2029 132.4031 181.4376 4 H Isotropic = 30.6923 Anisotropy = 9.1809 XX= 28.1997 YX= -1.8454 ZX= -0.7632 XY= -1.0946 YY= 35.8898 ZY= 2.0374 XZ= -0.6222 YZ= 2.5823 ZZ= 27.9876 Eigenvalues: 27.2431 28.0209 36.8129 5 H Isotropic = 30.2331 Anisotropy = 7.5628 XX= 28.8938 YX= -0.6809 ZX= -3.5193 XY= -1.1086 YY= 28.1699 ZY= 1.6050 XZ= -2.4039 YZ= 0.2837 ZZ= 33.6355 Eigenvalues: 27.2519 28.1724 35.2749 6 H Isotropic = 30.1422 Anisotropy = 7.7694 XX= 34.5844 YX= -1.6917 ZX= 0.8101 XY= -2.7791 YY= 28.4858 ZY= 0.4246 XZ= -0.8460 YZ= 0.8425 ZZ= 27.3563 Eigenvalues: 26.9228 28.1819 35.3218 7 C Isotropic = 152.7320 Anisotropy = 43.2236 XX= 132.6025 YX= 6.2567 ZX= -0.5727 XY= 9.5409 YY= 154.1258 ZY= -15.5516 XZ= -4.7058 YZ= -15.8360 ZZ= 171.4676 Eigenvalues: 129.8404 146.8078 181.5477 8 H Isotropic = 31.0212 Anisotropy = 9.9411 XX= 28.1439 YX= 1.7585 ZX= -0.6750 XY= 1.9114 YY= 34.7944 ZY= -3.6642 XZ= -1.0003 YZ= -4.6432 ZZ= 30.1252 Eigenvalues: 27.5078 27.9072 37.6485 9 H Isotropic = 30.3449 Anisotropy = 7.3709 XX= 30.7278 YX= -0.2534 ZX= 2.4304 XY= -0.4287 YY= 27.8667 ZY= -1.6075 XZ= 4.1008 YZ= -1.6027 ZZ= 32.4403 Eigenvalues: 27.1225 28.6534 35.2589 10 H Isotropic = 30.0489 Anisotropy = 6.5405 XX= 29.1915 YX= -1.5478 ZX= -1.2031 XY= -1.2385 YY= 27.3422 ZY= -0.4337 XZ= -2.6490 YZ= 0.9154 ZZ= 33.6131 Eigenvalues: 26.5154 29.2222 34.4092 11 C Isotropic = 140.2975 Anisotropy = 36.6371 XX= 156.0874 YX= 5.0095 ZX= 15.8711 XY= 3.1250 YY= 130.8118 ZY= 3.2542 XZ= 14.9053 YZ= 2.8164 ZZ= 133.9931 Eigenvalues: 125.9288 130.2414 164.7222 12 C Isotropic = 172.5314 Anisotropy = 18.6660 XX= 178.6943 YX= -6.2484 ZX= -3.3680 XY= -7.1207 YY= 169.9476 ZY= 5.0588 XZ= -5.3098 YZ= 6.0119 ZZ= 168.9522 Eigenvalues: 163.7124 168.9063 184.9754 13 H Isotropic = 30.9726 Anisotropy = 10.8161 XX= 36.8656 YX= -0.9160 ZX= 3.5843 XY= -1.1694 YY= 26.9689 ZY= 0.3056 XZ= 3.1482 YZ= 0.4571 ZZ= 29.0834 Eigenvalues: 26.5125 28.2221 38.1834 14 H Isotropic = 30.9614 Anisotropy = 8.0563 XX= 32.3082 YX= -0.1773 ZX= -3.6283 XY= 0.1469 YY= 27.2750 ZY= -1.6927 XZ= -2.8116 YZ= -2.3905 ZZ= 33.3008 Eigenvalues: 26.4483 30.1036 36.3322 15 H Isotropic = 30.4801 Anisotropy = 6.4606 XX= 31.2362 YX= -1.3538 ZX= -0.6153 XY= -0.4079 YY= 34.4378 ZY= 0.8840 XZ= 0.2351 YZ= 1.1936 ZZ= 25.7662 Eigenvalues: 25.6422 31.0109 34.7872 16 H Isotropic = 30.0149 Anisotropy = 6.0223 XX= 30.2236 YX= -0.8959 ZX= 1.3085 XY= -0.7429 YY= 25.9485 ZY= -0.0513 XZ= 0.1952 YZ= -0.1481 ZZ= 33.8726 Eigenvalues: 25.7967 30.2183 34.0298 17 H Isotropic = 30.3739 Anisotropy = 7.1193 XX= 31.2651 YX= 1.8980 ZX= 0.8809 XY= 1.6456 YY= 32.9671 ZY= 2.9087 XZ= 0.6894 YZ= 2.9434 ZZ= 26.8895 Eigenvalues: 25.7089 30.2927 35.1201 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52459 -10.24614 -10.18060 -10.17288 -10.17265 Alpha occ. eigenvalues -- -10.16258 -9.43927 -7.20319 -7.19434 -7.19427 Alpha occ. eigenvalues -- -0.86814 -0.77457 -0.74605 -0.70691 -0.64221 Alpha occ. eigenvalues -- -0.55006 -0.47964 -0.47094 -0.44976 -0.43433 Alpha occ. eigenvalues -- -0.40973 -0.39767 -0.37842 -0.37002 -0.35237 Alpha occ. eigenvalues -- -0.34580 -0.34289 -0.29267 -0.29144 Alpha virt. eigenvalues -- -0.00501 0.00566 0.01783 0.02364 0.03250 Alpha virt. eigenvalues -- 0.04519 0.05128 0.05675 0.06126 0.06418 Alpha virt. eigenvalues -- 0.07946 0.08895 0.09461 0.09724 0.10198 Alpha virt. eigenvalues -- 0.10802 0.11507 0.12613 0.12843 0.14150 Alpha virt. eigenvalues -- 0.15245 0.15401 0.16821 0.17168 0.18807 Alpha virt. eigenvalues -- 0.19375 0.19777 0.20528 0.21791 0.22345 Alpha virt. eigenvalues -- 0.23176 0.24152 0.24843 0.25017 0.25407 Alpha virt. eigenvalues -- 0.25656 0.27349 0.29647 0.30200 0.35646 Alpha virt. eigenvalues -- 0.37635 0.37977 0.40864 0.41195 0.41919 Alpha virt. eigenvalues -- 0.42783 0.44156 0.45194 0.46323 0.47873 Alpha virt. eigenvalues -- 0.48583 0.49433 0.50387 0.50997 0.51751 Alpha virt. eigenvalues -- 0.53689 0.55885 0.56713 0.57401 0.58152 Alpha virt. eigenvalues -- 0.59669 0.60632 0.61417 0.62816 0.63503 Alpha virt. eigenvalues -- 0.63846 0.65346 0.66912 0.68700 0.71089 Alpha virt. eigenvalues -- 0.72873 0.74291 0.74986 0.76418 0.79393 Alpha virt. eigenvalues -- 0.81743 0.82124 0.86956 0.88386 0.89059 Alpha virt. eigenvalues -- 0.91133 0.95902 0.98806 0.99594 1.04989 Alpha virt. eigenvalues -- 1.06804 1.08376 1.09581 1.10216 1.13044 Alpha virt. eigenvalues -- 1.17924 1.18878 1.21723 1.22890 1.24253 Alpha virt. eigenvalues -- 1.27494 1.28603 1.30462 1.31292 1.34147 Alpha virt. eigenvalues -- 1.38499 1.42658 1.43459 1.46411 1.47775 Alpha virt. eigenvalues -- 1.49928 1.50017 1.51204 1.70481 1.73086 Alpha virt. eigenvalues -- 1.77171 1.79699 1.80747 1.84883 1.86214 Alpha virt. eigenvalues -- 1.92106 1.93931 1.98038 2.04331 2.12353 Alpha virt. eigenvalues -- 2.15874 2.18067 2.20225 2.22497 2.24224 Alpha virt. eigenvalues -- 2.28193 2.28810 2.30517 2.32615 2.33912 Alpha virt. eigenvalues -- 2.35300 2.36443 2.37098 2.38074 2.38887 Alpha virt. eigenvalues -- 2.40444 2.41764 2.42335 2.44542 2.46611 Alpha virt. eigenvalues -- 2.49394 2.49855 2.52943 2.55983 2.59507 Alpha virt. eigenvalues -- 2.64294 2.67265 2.68701 2.69642 2.72679 Alpha virt. eigenvalues -- 2.74694 2.76506 2.81359 2.83619 2.85384 Alpha virt. eigenvalues -- 2.87752 2.89524 2.99242 3.13696 3.14851 Alpha virt. eigenvalues -- 3.20321 3.21101 3.22670 3.25326 3.28704 Alpha virt. eigenvalues -- 3.31246 3.33707 3.38465 3.40382 3.45313 Alpha virt. eigenvalues -- 3.47481 3.52138 3.53803 3.54674 3.56029 Alpha virt. eigenvalues -- 3.57934 3.59873 3.62238 3.63980 3.65291 Alpha virt. eigenvalues -- 3.72895 3.73954 3.77051 3.79348 3.83703 Alpha virt. eigenvalues -- 3.91294 4.04993 4.19626 4.20971 4.23657 Alpha virt. eigenvalues -- 4.23897 4.25904 4.28088 4.34386 4.42402 Alpha virt. eigenvalues -- 4.50772 4.55456 9.88461 23.67428 23.91742 Alpha virt. eigenvalues -- 23.97321 24.01414 24.07260 26.07466 26.15896 Alpha virt. eigenvalues -- 27.30684 215.88813 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.578613 -0.730220 -0.276734 -0.047163 -0.024942 -0.023930 2 Cl -0.730220 17.663105 0.137201 0.029200 -0.013800 -0.012527 3 C -0.276734 0.137201 5.497467 0.414405 0.406753 0.408229 4 H -0.047163 0.029200 0.414405 0.558801 -0.027366 -0.028312 5 H -0.024942 -0.013800 0.406753 -0.027366 0.537851 -0.026060 6 H -0.023930 -0.012527 0.408229 -0.028312 -0.026060 0.533561 7 C -0.048175 0.169929 -0.071259 -0.017041 0.021862 -0.009275 8 H -0.030559 0.021984 -0.015305 0.000799 0.000009 0.000617 9 H -0.024855 -0.009894 -0.001992 0.000652 -0.000069 0.001788 10 H -0.024462 -0.006576 0.013209 0.000133 -0.000386 -0.000118 11 C -0.367430 0.041320 0.272626 -0.018895 -0.009567 0.021127 12 C 0.096670 0.081347 -0.128431 0.002588 -0.000588 -0.001229 13 H 0.012797 -0.000724 0.002226 -0.000007 -0.000041 0.000014 14 H -0.022951 -0.000717 0.000927 0.000046 0.000020 -0.000002 15 H -0.001999 0.001712 -0.001738 0.000019 0.000052 0.000004 16 H -0.051547 -0.001797 -0.014156 0.000923 0.003201 -0.000105 17 H -0.036863 0.023279 -0.013673 0.002178 0.000465 0.000063 7 8 9 10 11 12 1 C -0.048175 -0.030559 -0.024855 -0.024462 -0.367430 0.096670 2 Cl 0.169929 0.021984 -0.009894 -0.006576 0.041320 0.081347 3 C -0.071259 -0.015305 -0.001992 0.013209 0.272626 -0.128431 4 H -0.017041 0.000799 0.000652 0.000133 -0.018895 0.002588 5 H 0.021862 0.000009 -0.000069 -0.000386 -0.009567 -0.000588 6 H -0.009275 0.000617 0.001788 -0.000118 0.021127 -0.001229 7 C 5.375539 0.409233 0.396487 0.416065 -0.049326 0.035825 8 H 0.409233 0.556024 -0.028021 -0.028596 -0.013258 -0.001092 9 H 0.396487 -0.028021 0.537114 -0.025462 0.024995 -0.001140 10 H 0.416065 -0.028596 -0.025462 0.539412 -0.019938 0.006373 11 C -0.049326 -0.013258 0.024995 -0.019938 5.642942 -0.032547 12 C 0.035825 -0.001092 -0.001140 0.006373 -0.032547 5.287003 13 H 0.001565 -0.000021 0.000008 0.000082 -0.031812 0.395116 14 H 0.007655 0.000170 0.000106 -0.001557 -0.040213 0.426194 15 H -0.008448 0.000080 -0.000075 0.000153 -0.056551 0.444778 16 H 0.026697 0.000160 -0.000250 -0.000219 0.411274 -0.023102 17 H -0.021148 0.000042 -0.000042 0.000449 0.405883 -0.021148 13 14 15 16 17 1 C 0.012797 -0.022951 -0.001999 -0.051547 -0.036863 2 Cl -0.000724 -0.000717 0.001712 -0.001797 0.023279 3 C 0.002226 0.000927 -0.001738 -0.014156 -0.013673 4 H -0.000007 0.000046 0.000019 0.000923 0.002178 5 H -0.000041 0.000020 0.000052 0.003201 0.000465 6 H 0.000014 -0.000002 0.000004 -0.000105 0.000063 7 C 0.001565 0.007655 -0.008448 0.026697 -0.021148 8 H -0.000021 0.000170 0.000080 0.000160 0.000042 9 H 0.000008 0.000106 -0.000075 -0.000250 -0.000042 10 H 0.000082 -0.001557 0.000153 -0.000219 0.000449 11 C -0.031812 -0.040213 -0.056551 0.411274 0.405883 12 C 0.395116 0.426194 0.444778 -0.023102 -0.021148 13 H 0.569935 -0.030349 -0.026848 -0.006694 -0.004979 14 H -0.030349 0.579992 -0.032517 0.007447 -0.007395 15 H -0.026848 -0.032517 0.534513 -0.004573 0.006907 16 H -0.006694 0.007447 -0.004573 0.580022 -0.035877 17 H -0.004979 -0.007395 0.006907 -0.035877 0.593227 Mulliken charges: 1 1 C 1.023750 2 Cl -0.392822 3 C -0.629755 4 H 0.129038 5 H 0.132606 6 H 0.136156 7 C -0.636186 8 H 0.127734 9 H 0.130650 10 H 0.131436 11 C -0.180629 12 C -0.566618 13 H 0.119732 14 H 0.113144 15 H 0.144532 16 H 0.108597 17 H 0.108633 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.023750 2 Cl -0.392822 3 C -0.231954 7 C -0.246365 11 C 0.036601 12 C -0.189210 Electronic spatial extent (au): = 802.3260 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8591 Y= -2.2647 Z= -0.0079 Tot= 2.4222 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1217 YY= -48.2068 ZZ= -46.3863 XY= -1.5387 XZ= 0.2542 YZ= -0.1177 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1166 YY= -0.9685 ZZ= 0.8519 XY= -1.5387 XZ= 0.2542 YZ= -0.1177 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1383 YYY= 2.3583 ZZZ= -0.6049 XYY= -0.1457 XXY= -0.4592 XXZ= -0.3230 XZZ= 0.5396 YZZ= 0.9638 YYZ= 0.1749 XYZ= 0.0123 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.2103 YYYY= -343.2230 ZZZZ= -240.9475 XXXY= 1.8530 XXXZ= 6.8469 YYYX= 8.5592 YYYZ= -0.0711 ZZZX= -1.1195 ZZZY= -0.3837 XXYY= -147.4359 XXZZ= -124.4142 YYZZ= -103.7405 XXYZ= -1.0407 YYXZ= -0.2697 ZZXY= 0.3157 N-N= 3.168869842801D+02 E-N=-2.184097688840D+03 KE= 6.553631195574D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C5H11Cl1\BESSELMAN\25-Dec -2021\0\\#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity\\C5H11Cl UW-Boot camp tert-amyl chloride\\0,1\C\Cl,1,1.870308777\C,1,1.524778645,2,106. 2804997\H,3,1.094482222,1,109.3406242,2,178.7859286,0\H,3,1.090575495, 1,111.1671125,2,-61.64027235,0\H,3,1.090350283,1,111.095572,2,59.28729 391,0\C,1,1.524027262,2,106.8344032,3,119.0158566,0\H,7,1.094817091,1, 109.2658334,2,178.4031764,0\H,7,1.090410114,1,110.7114874,2,-62.445225 66,0\H,7,1.088938211,1,111.8720953,2,58.36236945,0\C,1,1.534488866,2,1 07.82622,3,-118.6701217,0\C,11,1.527978476,1,117.0038377,2,-63.9692243 ,0\H,12,1.092111354,11,109.910921,1,177.4548479,0\H,12,1.091718929,11, 112.110546,1,-63.23683581,0\H,12,1.090928715,11,111.2327076,1,58.02483 644,0\H,11,1.093033869,1,107.9237671,2,60.09712005,0\H,11,1.097168279, 1,106.1990989,2,173.738268,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-6 57.4635563\RMSD=4.526e-09\Dipole=-0.0327362,0.0303519,-0.9519298\Quadr upole=0.4851512,0.8330919,-1.318243,-0.108629,-0.5582072,0.3982644\PG= C01 [X(C5H11Cl1)]\\@ The archive entry for this job was punched. KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 11 minutes 49.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 3.3 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Dec 25 08:03:32 2021.