Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124626/Gau-7191.inp" -scrdir="/scratch/webmo-13362/124626/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7192. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N M062X/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,74=-55/1,2,8,3; 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; ----------------- 8. 1-bromopropane ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 Br 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.52737 B2 1.51342 B3 1.96029 B4 1.08701 B5 1.08701 B6 1.09156 B7 1.09156 B8 1.09 B9 1.09178 B10 1.09178 A1 110.37728 A2 111.81535 A3 112.12145 A4 112.12145 A5 110.40336 A6 110.40336 A7 110.77234 A8 111.13261 A9 111.13261 D1 180. D2 -61.83461 D3 61.83461 D4 120.9332 D5 -120.9332 D6 180. D7 -60.08945 D8 60.08945 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 1.527365 3 6 0 1.418708 0.000000 2.054338 4 35 0 1.467904 0.000000 4.014009 5 1 0 1.967935 -0.887754 1.751295 6 1 0 1.967935 0.887754 1.751295 7 1 0 -0.525903 0.877565 1.907914 8 1 0 -0.525903 -0.877565 1.907914 9 1 0 -1.019143 0.000000 -0.386573 10 1 0 0.507801 0.882717 -0.393617 11 1 0 0.507801 -0.882717 -0.393617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527365 0.000000 3 C 2.496605 1.513418 0.000000 4 Br 4.273993 2.887584 1.960289 0.000000 5 H 2.779912 2.170488 1.087011 2.481534 0.000000 6 H 2.779912 2.170488 1.087011 2.481534 1.775508 7 H 2.164908 1.091564 2.138474 3.030021 3.059429 8 H 2.164908 1.091564 2.138474 3.030021 2.498772 9 H 1.089996 2.168367 3.449807 5.054753 3.779051 10 H 1.091781 2.174218 2.757068 4.596538 3.141211 11 H 1.091781 2.174218 2.757068 4.596538 2.594738 6 7 8 9 10 6 H 0.000000 7 H 2.498772 0.000000 8 H 3.059429 1.755130 0.000000 9 H 3.779051 2.505609 2.505609 0.000000 10 H 2.594738 2.523017 3.076391 1.763745 0.000000 11 H 3.141211 3.076391 2.523017 1.763745 1.765434 11 11 H 0.000000 Stoichiometry C3H7Br Framework group CS[SG(C3HBr),X(H6)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.185953 2.041504 0.000000 2 6 0 1.504830 0.674421 0.000000 3 6 0 0.000000 0.835417 0.000000 4 35 0 -0.917942 -0.896667 0.000000 5 1 0 -0.356450 1.351584 0.887754 6 1 0 -0.356450 1.351584 -0.887754 7 1 0 1.805840 0.099283 -0.877565 8 1 0 1.805840 0.099283 0.877565 9 1 0 3.270538 1.933027 0.000000 10 1 0 1.906973 2.620267 -0.882717 11 1 0 1.906973 2.620267 0.882717 --------------------------------------------------------------------- Rotational constants (GHZ): 25.4959361 1.6364866 1.5831752 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 127 symmetry adapted cartesian basis functions of A' symmetry. There are 59 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 59 symmetry adapted basis functions of A" symmetry. 176 basis functions, 282 primitive gaussians, 186 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 236.3298176401 Hartrees. NAtoms= 11 NActive= 11 NUniq= 8 SFac= 1.89D+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= 176 RedAO= T EigKep= 1.01D-04 NBF= 117 59 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 117 59 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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. Initial guess 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=182917235. 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(RM062X) = -2692.67538547 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0012 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 176 NBasis= 176 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 176 NOA= 30 NOB= 30 NVA= 146 NVB= 146 **** Warning!!: The largest alpha MO coefficient is 0.38979452D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in symmetry-blocked form, NReq=182795012. 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. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.46D-13 3.33D-08 XBig12= 3.30D+00 4.07D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.46D-13 3.33D-08 XBig12= 2.94D-02 4.24D-02. 3 vectors produced by pass 2 Test12= 1.46D-13 3.33D-08 XBig12= 4.34D-04 6.57D-03. 3 vectors produced by pass 3 Test12= 1.46D-13 3.33D-08 XBig12= 8.56D-06 8.73D-04. 3 vectors produced by pass 4 Test12= 1.46D-13 3.33D-08 XBig12= 8.92D-08 6.32D-05. 3 vectors produced by pass 5 Test12= 1.46D-13 3.33D-08 XBig12= 9.59D-10 7.60D-06. 3 vectors produced by pass 6 Test12= 1.46D-13 3.33D-08 XBig12= 7.55D-12 7.93D-07. 2 vectors produced by pass 7 Test12= 1.46D-13 3.33D-08 XBig12= 4.92D-14 6.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 23 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 173.5992 Anisotropy = 26.4218 XX= 174.6351 YX= 8.2527 ZX= 0.0000 XY= 14.9174 YY= 183.1182 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 163.0444 Eigenvalues: 163.0444 166.5395 191.2137 2 C Isotropic = 155.5931 Anisotropy = 35.1152 XX= 172.3216 YX= 16.7629 ZX= 0.0000 XY= 5.8407 YY= 159.8866 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 134.5712 Eigenvalues: 134.5712 153.2050 179.0033 3 C Isotropic = 140.0960 Anisotropy = 52.7117 XX= 156.0422 YX= 22.2058 ZX= 0.0000 XY= 9.4029 YY= 162.2244 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 102.0213 Eigenvalues: 102.0213 143.0295 175.2371 4 Br Isotropic = 2333.8035 Anisotropy = 1011.3028 XX= 2386.6677 YX= 361.4631 ZX= 0.0000 XY= 417.7533 YY= 2763.7026 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 1851.0403 Eigenvalues: 1851.0403 2142.3649 3008.0054 5 H Isotropic = 28.8122 Anisotropy = 9.7537 XX= 27.3666 YX= 1.6277 ZX= -2.7605 XY= 1.8569 YY= 32.4395 ZY= 5.6593 XZ= -2.5197 YZ= 4.3221 ZZ= 26.6304 Eigenvalues: 21.9271 29.1947 35.3147 6 H Isotropic = 28.8122 Anisotropy = 9.7537 XX= 27.3666 YX= 1.6277 ZX= 2.7605 XY= 1.8569 YY= 32.4395 ZY= -5.6593 XZ= 2.5197 YZ= -4.3221 ZZ= 26.6304 Eigenvalues: 21.9271 29.1947 35.3147 7 H Isotropic = 30.2599 Anisotropy = 5.9211 XX= 31.3154 YX= 0.4745 ZX= -3.0644 XY= 0.9511 YY= 30.4224 ZY= 3.7289 XZ= -2.9395 YZ= 3.1901 ZZ= 29.0420 Eigenvalues: 24.9526 31.6198 34.2074 8 H Isotropic = 30.2599 Anisotropy = 5.9211 XX= 31.3154 YX= 0.4745 ZX= 3.0644 XY= 0.9511 YY= 30.4224 ZY= -3.7289 XZ= 2.9395 YZ= -3.1901 ZZ= 29.0420 Eigenvalues: 24.9526 31.6198 34.2074 9 H Isotropic = 30.8546 Anisotropy = 10.9462 XX= 37.5728 YX= 1.6304 ZX= 0.0000 XY= 3.0689 YY= 28.6216 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 26.3694 Eigenvalues: 26.3694 28.0424 38.1521 10 H Isotropic = 31.3124 Anisotropy = 8.9506 XX= 28.6822 YX= 1.7652 ZX= 0.1226 XY= 1.0930 YY= 33.0326 ZY= -5.0356 XZ= 0.3932 YZ= -4.0488 ZZ= 32.2225 Eigenvalues: 27.1504 29.5074 37.2795 11 H Isotropic = 31.3124 Anisotropy = 8.9506 XX= 28.6822 YX= 1.7652 ZX= -0.1226 XY= 1.0930 YY= 33.0326 ZY= 5.0356 XZ= -0.3932 YZ= 4.0488 ZZ= 32.2225 Eigenvalues: 27.1504 29.5074 37.2795 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -485.30771 -63.30098 -57.12781 -57.12529 -57.12527 Alpha occ. eigenvalues -- -10.59585 -10.54937 -10.53822 -8.99595 -6.82340 Alpha occ. eigenvalues -- -6.81371 -6.81364 -2.85449 -2.85114 -2.85108 Alpha occ. eigenvalues -- -2.84248 -2.84247 -0.92773 -0.85609 -0.75832 Alpha occ. eigenvalues -- -0.68667 -0.56295 -0.51197 -0.48519 -0.48208 Alpha occ. eigenvalues -- -0.42818 -0.41299 -0.40567 -0.33320 -0.33319 Alpha virt. eigenvalues -- 0.00460 0.02826 0.03079 0.03709 0.03900 Alpha virt. eigenvalues -- 0.06480 0.06953 0.07066 0.07547 0.07803 Alpha virt. eigenvalues -- 0.08890 0.09765 0.10299 0.12316 0.15014 Alpha virt. eigenvalues -- 0.16331 0.17888 0.19164 0.19998 0.21838 Alpha virt. eigenvalues -- 0.22747 0.23570 0.25846 0.27313 0.29303 Alpha virt. eigenvalues -- 0.31163 0.36471 0.38447 0.38603 0.39149 Alpha virt. eigenvalues -- 0.41669 0.41674 0.44435 0.44573 0.46144 Alpha virt. eigenvalues -- 0.48189 0.48493 0.54107 0.55924 0.57382 Alpha virt. eigenvalues -- 0.58992 0.61753 0.62891 0.63364 0.65971 Alpha virt. eigenvalues -- 0.66144 0.68364 0.74324 0.74425 0.76652 Alpha virt. eigenvalues -- 0.79067 0.81251 0.83320 0.90098 0.90374 Alpha virt. eigenvalues -- 0.91073 0.96997 1.01046 1.04538 1.07960 Alpha virt. eigenvalues -- 1.09548 1.20460 1.21323 1.23241 1.26191 Alpha virt. eigenvalues -- 1.30889 1.33953 1.35358 1.44368 1.50846 Alpha virt. eigenvalues -- 1.66629 1.72800 1.75240 1.76859 1.82266 Alpha virt. eigenvalues -- 1.83786 1.89329 1.90046 1.92386 1.96480 Alpha virt. eigenvalues -- 2.01278 2.01757 2.04164 2.07619 2.09312 Alpha virt. eigenvalues -- 2.16890 2.19791 2.22197 2.23396 2.26335 Alpha virt. eigenvalues -- 2.31535 2.35461 2.35663 2.36918 2.38063 Alpha virt. eigenvalues -- 2.41220 2.46832 2.49012 2.65351 2.67955 Alpha virt. eigenvalues -- 2.69083 2.73077 2.85003 2.87046 2.87265 Alpha virt. eigenvalues -- 3.01092 3.11378 3.21642 3.24370 3.27491 Alpha virt. eigenvalues -- 3.29748 3.37927 3.39295 3.39475 3.47041 Alpha virt. eigenvalues -- 3.48415 3.49174 3.52942 3.53826 3.58457 Alpha virt. eigenvalues -- 3.60946 3.65819 3.85458 4.18333 4.22600 Alpha virt. eigenvalues -- 4.24433 4.27424 4.42472 4.49223 6.35210 Alpha virt. eigenvalues -- 6.36897 6.42154 6.44925 6.49593 6.94903 Alpha virt. eigenvalues -- 7.66030 7.67634 7.81346 23.93752 23.98818 Alpha virt. eigenvalues -- 24.09487 48.42634 290.81516 290.83212 291.01866 Alpha virt. eigenvalues -- 1020.99835 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.245526 0.131933 -0.009270 -0.000461 -0.009333 -0.009333 2 C 0.131933 5.272558 0.155239 -0.032673 -0.035834 -0.035834 3 C -0.009270 0.155239 5.223960 0.211318 0.426085 0.426085 4 Br -0.000461 -0.032673 0.211318 34.993651 -0.043541 -0.043541 5 H -0.009333 -0.035834 0.426085 -0.043541 0.518117 -0.041056 6 H -0.009333 -0.035834 0.426085 -0.043541 -0.041056 0.518117 7 H -0.049440 0.456698 -0.049938 0.000229 0.006467 -0.008538 8 H -0.049440 0.456698 -0.049938 0.000229 -0.008538 0.006467 9 H 0.417415 -0.061290 0.024100 -0.000815 -0.000178 -0.000178 10 H 0.411320 -0.017573 -0.021160 0.000609 -0.000427 0.003174 11 H 0.411320 -0.017573 -0.021160 0.000609 0.003174 -0.000427 7 8 9 10 11 1 C -0.049440 -0.049440 0.417415 0.411320 0.411320 2 C 0.456698 0.456698 -0.061290 -0.017573 -0.017573 3 C -0.049938 -0.049938 0.024100 -0.021160 -0.021160 4 Br 0.000229 0.000229 -0.000815 0.000609 0.000609 5 H 0.006467 -0.008538 -0.000178 -0.000427 0.003174 6 H -0.008538 0.006467 -0.000178 0.003174 -0.000427 7 H 0.523693 -0.037461 -0.003931 -0.007195 0.006362 8 H -0.037461 0.523693 -0.003931 0.006362 -0.007195 9 H -0.003931 -0.003931 0.515576 -0.023987 -0.023987 10 H -0.007195 0.006362 -0.023987 0.531373 -0.035537 11 H 0.006362 -0.007195 -0.023987 -0.035537 0.531373 Mulliken charges: 1 1 C -0.490236 2 C -0.272349 3 C -0.315321 4 Br -0.085614 5 H 0.185064 6 H 0.185064 7 H 0.163054 8 H 0.163054 9 H 0.161204 10 H 0.153040 11 H 0.153040 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022951 2 C 0.053759 3 C 0.054806 4 Br -0.085614 Electronic spatial extent (au): = 737.9307 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4127 Y= 1.9401 Z= 0.0000 Tot= 2.4000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1466 YY= -38.4016 ZZ= -39.0119 XY= 0.0826 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2932 YY= 0.4517 ZZ= -0.1585 XY= 0.0826 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.5129 YYY= -28.7586 ZZZ= 0.0000 XYY= -11.7682 XXY= -8.8345 XXZ= 0.0000 XZZ= -8.5331 YZZ= -6.5882 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -461.7789 YYYY= -396.9447 ZZZZ= -66.0851 XXXY= -163.1469 XXXZ= 0.0000 YYYX= -165.0481 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -143.1067 XXZZ= -90.7320 YYZZ= -74.3696 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -57.3274 N-N= 2.363298176401D+02 E-N=-6.901073618873D+03 KE= 2.689344511514D+03 Symmetry A' KE= 2.306117550614D+03 Symmetry A" KE= 3.832269608993D+02 1\1\GINC-COMPUTE-0-14\SP\RM062X\6-311+G(2d,p)\C3H7Br1\ZDANOVSKAIA\26-M ay-2017\0\\#N M062X/6-311+G(2d,p) NMR Geom=Connectivity\\8. 1-bromopro pane\\0,1\C\C,1,1.527365205\C,2,1.513417669,1,110.3772766\Br,3,1.96028 8881,2,111.8153473,1,180.,0\H,3,1.087010643,2,112.1214475,1,-61.834612 65,0\H,3,1.087010643,2,112.1214475,1,61.83461265,0\H,2,1.091563589,1,1 10.4033575,3,120.9331964,0\H,2,1.091563589,1,110.4033575,3,-120.933196 4,0\H,1,1.089996276,2,110.7723437,3,180.,0\H,1,1.091781,2,111.1326077, 3,-60.08945354,0\H,1,1.091781,2,111.1326077,3,60.08945354,0\\Version=E M64L-G09RevD.01\State=1-A'\HF=-2692.6753855\RMSD=4.876e-09\Dipole=-0.1 570804,0.,-0.9310575\Quadrupole=-0.1568705,-0.1178421,0.2747126,0.,-0. 1841075,0.\PG=CS [SG(C3H1Br1),X(H6)]\\@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 3 minutes 21.7 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 26 10:25:59 2017.