Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610714/Gau-17112.inp" -scrdir="/scratch/webmo-5066/610714/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17113. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 13-Apr-2019 ****************************************** --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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; ----- C9H14 ----- 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 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 H 9 B10 8 A9 7 D8 0 H 8 B11 7 A10 6 D9 0 H 7 B12 8 A11 9 D10 0 H 6 B13 5 A12 4 D11 0 H 6 B14 5 A13 4 D12 0 H 5 B15 4 A14 3 D13 0 H 5 B16 4 A15 3 D14 0 H 4 B17 3 A16 2 D15 0 H 4 B18 3 A17 2 D16 0 H 3 B19 2 A18 1 D17 0 H 2 B20 3 A19 4 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.50259 B2 1.34222 B3 1.51296 B4 1.54397 B5 1.54361 B6 1.51443 B7 1.34389 B8 1.50409 B9 1.11569 B10 1.11325 B11 1.10442 B12 1.10509 B13 1.11365 B14 1.11712 B15 1.11738 B16 1.11224 B17 1.11449 B18 1.11681 B19 1.10459 B20 1.10384 B21 1.11532 B22 1.1108 A1 124.0342 A2 126.54707 A3 117.20913 A4 116.10376 A5 119.39007 A6 129.27224 A7 126.5331 A8 109.85608 A9 107.74329 A10 117.80703 A11 115.92775 A12 111.989 A13 106.8413 A14 105.94248 A15 111.93537 A16 109.04128 A17 105.56022 A18 117.17945 A19 119.20196 A20 110.65913 A21 108.52237 D1 2.53882 D2 -57.0291 D3 105.39305 D4 -118.19704 D5 40.33273 D6 -1.13904 D7 176.08838 D8 -70.78544 D9 179.08411 D10 -178.33181 D11 10.60923 D12 123.07784 D13 -137.14289 D14 -26.29278 D15 71.18375 D16 -177.16364 D17 -178.44442 D18 178.98015 D19 -148.45643 D20 -34.13415 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 1.502594 3 6 0 1.112303 0.000000 2.253818 4 6 0 2.538524 0.053840 1.751795 5 6 0 2.983889 -1.052171 0.770858 6 6 0 3.124077 -0.632301 -0.707918 7 6 0 2.251585 -1.293739 -1.754228 8 6 0 0.952885 -1.632939 -1.688138 9 6 0 0.038141 -1.448202 -0.508564 10 1 0 -0.997903 -1.760926 -0.779818 11 1 0 0.348436 -2.172254 0.278062 12 1 0 0.495970 -2.098420 -2.579379 13 1 0 2.751859 -1.483190 -2.721211 14 1 0 3.062958 0.472347 -0.835333 15 1 0 4.172029 -0.869409 -1.013736 16 1 0 4.004327 -1.363925 1.102589 17 1 0 2.394230 -1.986061 0.902137 18 1 0 2.743477 1.071970 1.347454 19 1 0 3.179868 -0.017029 2.663349 20 1 0 0.980670 -0.026675 3.350214 21 1 0 -0.984550 -0.059808 1.998131 22 1 0 -0.889397 0.545954 -0.393492 23 1 0 0.871810 0.591018 -0.352873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502594 0.000000 3 C 2.513347 1.342220 0.000000 4 C 3.084768 2.551295 1.512955 0.000000 5 C 3.256513 3.247475 2.609419 1.543971 0.000000 6 C 3.265090 3.878921 3.635783 2.619895 1.543607 7 C 3.133802 4.165367 4.363044 3.767028 2.640205 8 C 2.534619 3.708807 4.269769 4.146398 3.241748 9 C 1.535377 2.478609 3.298768 3.690159 3.235922 10 H 2.169052 3.050586 4.093504 4.712617 4.331466 11 H 2.217524 2.517851 3.034105 3.453096 2.905692 12 H 3.361927 4.616477 5.305000 5.250079 4.302147 13 H 4.144583 5.254817 5.444163 4.734528 3.526211 14 H 3.209767 3.882103 3.683886 2.672715 2.215910 15 H 4.380566 4.949102 4.560121 3.341989 2.151710 16 H 4.371571 4.249109 3.398444 2.140118 1.117376 17 H 3.238924 3.168174 2.723016 2.214484 1.112242 18 H 3.239046 2.949551 2.152056 1.114489 2.214099 19 H 4.147925 3.385144 2.107802 1.116815 2.165975 20 H 3.490896 2.091919 1.104592 2.233458 3.423098 21 H 2.228327 1.103844 2.113231 3.533504 4.270771 22 H 1.115316 2.164309 3.363498 4.073706 4.348800 23 H 1.110799 2.133568 2.683650 2.737905 2.902364 6 7 8 9 10 6 C 0.000000 7 C 1.514432 0.000000 8 C 2.583831 1.343893 0.000000 9 C 3.198193 2.544577 1.504088 0.000000 10 H 4.274305 3.424458 2.155690 1.115689 0.000000 11 H 3.323822 2.919583 2.126538 1.113245 1.760946 12 H 3.543842 2.100136 1.104425 2.218257 2.363044 13 H 2.217184 1.105089 2.079896 3.501613 4.231649 14 H 1.113651 2.149826 3.100309 3.597889 4.634779 15 H 1.117116 2.101545 3.376490 4.204668 5.251449 16 H 2.141973 3.352377 4.143890 4.281769 5.359419 17 H 2.226571 2.748805 2.985247 2.798308 3.792918 18 H 2.697026 3.931789 4.442699 4.137018 5.152524 19 H 3.427407 4.691128 5.148404 4.688255 5.687736 20 H 4.629192 5.410730 5.288275 4.218918 4.896891 21 H 4.952905 5.106403 4.451626 3.042541 3.257450 22 H 4.194655 3.886109 3.133319 2.202323 2.341520 23 H 2.587523 2.723946 2.595283 2.208543 3.034757 11 12 13 14 15 11 H 0.000000 12 H 2.862200 0.000000 13 H 3.904726 2.342575 0.000000 14 H 3.949961 4.029884 2.734492 0.000000 15 H 4.240992 4.180326 2.304145 1.749907 0.000000 16 H 3.833898 5.138574 4.025462 2.830832 2.179794 17 H 2.146954 3.966985 3.675517 3.083791 2.842191 18 H 4.171907 5.524733 4.804471 2.286082 3.374156 19 H 4.283876 6.246735 5.596991 3.534676 3.902805 20 H 3.800177 6.299773 6.490050 4.701462 5.471657 21 H 3.032807 5.225082 6.185382 4.969308 6.026367 22 H 3.061351 3.700008 4.774353 3.977656 5.292069 23 H 2.882304 3.511647 3.666871 2.246770 3.668928 16 17 18 19 20 16 H 0.000000 17 H 1.737713 0.000000 18 H 2.753777 3.109958 0.000000 19 H 2.220323 2.756117 1.762935 0.000000 20 H 3.997819 3.439539 2.885404 2.303985 0.000000 21 H 5.233699 4.040768 3.949998 4.217430 2.385647 22 H 5.462091 4.344187 4.062679 5.120561 4.223788 23 H 3.968984 3.245636 2.574017 3.846355 3.755829 21 22 23 21 H 0.000000 22 H 2.468980 0.000000 23 H 3.065431 1.762252 0.000000 Stoichiometry C9H14 Framework group C1[X(C9H14)] Deg. of freedom 63 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 0.267856 -1.463665 0.656630 2 6 0 1.651902 -1.265806 0.106124 3 6 0 2.195294 -0.064781 -0.146501 4 6 0 1.562075 1.283886 0.116490 5 6 0 0.194591 1.562578 -0.543938 6 6 0 -1.032700 1.519446 0.391273 7 6 0 -2.121806 0.497190 0.141581 8 6 0 -2.011512 -0.791151 -0.224561 9 6 0 -0.735268 -1.536602 -0.503458 10 1 0 -0.961101 -2.608315 -0.716041 11 1 0 -0.316924 -1.147449 -1.458897 12 1 0 -2.941631 -1.375301 -0.340333 13 1 0 -3.148597 0.859820 0.329784 14 1 0 -0.737943 1.475489 1.464308 15 1 0 -1.541066 2.510356 0.304041 16 1 0 0.249851 2.607922 -0.934748 17 1 0 0.052758 0.967392 -1.472765 18 1 0 1.534577 1.464482 1.215906 19 1 0 2.290135 2.037240 -0.270371 20 1 0 3.213016 -0.051641 -0.575677 21 1 0 2.217973 -2.177885 -0.151068 22 1 0 0.223850 -2.380225 1.290594 23 1 0 0.042508 -0.628454 1.353420 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1633808 1.5915629 1.0233446 Standard basis: 6-31G(d) (6D, 7F) There are 163 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.2498696826 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 163 RedAO= T EigKep= 2.92D-03 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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. Keep R1 ints in memory in canonical form, NReq=91538370. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -351.322186514 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0107 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 163 NBasis= 163 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 163 NOA= 34 NOB= 34 NVA= 129 NVB= 129 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in canonical form, NReq=92368970. 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= 1.46D-13 3.33D-08 XBig12= 1.94D+01 2.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.46D-13 3.33D-08 XBig12= 5.59D-02 1.33D-01. 3 vectors produced by pass 2 Test12= 1.46D-13 3.33D-08 XBig12= 1.39D-04 2.27D-03. 3 vectors produced by pass 3 Test12= 1.46D-13 3.33D-08 XBig12= 1.32D-07 1.06D-04. 3 vectors produced by pass 4 Test12= 1.46D-13 3.33D-08 XBig12= 3.13D-10 6.95D-06. 3 vectors produced by pass 5 Test12= 1.46D-13 3.33D-08 XBig12= 6.80D-13 2.51D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 159.6054 Anisotropy = 18.3108 XX= 170.1856 YX= -0.8069 ZX= 3.7569 XY= -6.8859 YY= 147.6380 ZY= 1.0917 XZ= 3.1978 YZ= 1.0521 ZZ= 160.9927 Eigenvalues: 146.8074 160.1962 171.8127 2 C Isotropic = 56.9761 Anisotropy = 150.1227 XX= 21.4743 YX= 54.8841 ZX= 64.6532 XY= 51.0161 YY= 18.6185 ZY= -24.2085 XZ= 54.0916 YZ= -32.4178 ZZ= 130.8354 Eigenvalues: -53.9877 67.8580 157.0579 3 C Isotropic = 63.8252 Anisotropy = 128.9258 XX= 4.1079 YX= 29.1129 ZX= 66.7872 XY= 27.3703 YY= 64.9339 ZY= -12.1342 XZ= 59.3711 YZ= -9.4214 ZZ= 122.4338 Eigenvalues: -32.5662 74.2660 149.7757 4 C Isotropic = 154.9196 Anisotropy = 27.5379 XX= 167.6922 YX= -8.3906 ZX= 6.0200 XY= -11.0333 YY= 140.7182 ZY= 0.5118 XZ= 9.0113 YZ= 4.9470 ZZ= 156.3483 Eigenvalues: 136.3112 155.1694 173.2782 5 C Isotropic = 164.1265 Anisotropy = 17.7854 XX= 174.6135 YX= -5.9098 ZX= 3.2448 XY= -1.0346 YY= 154.6246 ZY= 4.9983 XZ= 4.0875 YZ= 1.2478 ZZ= 163.1414 Eigenvalues: 152.6820 163.7141 175.9835 6 C Isotropic = 154.5432 Anisotropy = 26.3431 XX= 169.9841 YX= 6.4680 ZX= -5.2003 XY= 6.2128 YY= 132.1656 ZY= -4.7493 XZ= -1.0461 YZ= 0.9261 ZZ= 161.4799 Eigenvalues: 131.0674 160.4570 172.1053 7 C Isotropic = 63.4001 Anisotropy = 135.0656 XX= -34.5132 YX= -0.0886 ZX= 8.0943 XY= 4.7418 YY= 80.9829 ZY= -20.3653 XZ= 14.3407 YZ= -31.1002 ZZ= 143.7308 Eigenvalues: -35.3536 72.1101 153.4439 8 C Isotropic = 63.8978 Anisotropy = 140.1654 XX= -29.4114 YX= -25.9399 ZX= 5.3239 XY= -33.0832 YY= 68.6283 ZY= -20.6717 XZ= 9.8009 YZ= -16.0874 ZZ= 152.4763 Eigenvalues: -37.6394 71.9913 157.3414 9 C Isotropic = 156.5710 Anisotropy = 28.4488 XX= 171.8736 YX= 3.5877 ZX= 7.5194 XY= 2.6681 YY= 134.7238 ZY= -6.3084 XZ= 5.9432 YZ= -2.3648 ZZ= 163.1154 Eigenvalues: 133.6243 160.5518 175.5368 10 H Isotropic = 29.5024 Anisotropy = 7.9031 XX= 29.0006 YX= 2.2232 ZX= 2.2639 XY= 2.1272 YY= 32.4899 ZY= 1.9400 XZ= 2.2937 YZ= 2.6717 ZZ= 27.0166 Eigenvalues: 25.4189 28.3171 34.7711 11 H Isotropic = 29.3866 Anisotropy = 3.4812 XX= 28.1476 YX= 0.5145 ZX= -0.6829 XY= 0.2168 YY= 28.5731 ZY= 0.4641 XZ= -1.2653 YZ= -0.4027 ZZ= 31.4393 Eigenvalues: 27.7269 28.7256 31.7074 12 H Isotropic = 26.1030 Anisotropy = 3.1909 XX= 26.9426 YX= -0.7184 ZX= -0.3252 XY= -0.7955 YY= 27.5415 ZY= 1.1580 XZ= 0.8498 YZ= 1.2102 ZZ= 23.8247 Eigenvalues: 23.4169 26.6618 28.2302 13 H Isotropic = 26.3712 Anisotropy = 3.4407 XX= 27.1589 YX= 0.5955 ZX= -0.0304 XY= 0.3266 YY= 28.3791 ZY= 1.1619 XZ= -0.1432 YZ= 0.6071 ZZ= 23.5756 Eigenvalues: 23.4104 27.0382 28.6650 14 H Isotropic = 29.5326 Anisotropy = 4.8794 XX= 28.4915 YX= 0.3447 ZX= -0.9541 XY= 0.2490 YY= 27.7948 ZY= 1.2874 XZ= 0.5943 YZ= 1.7830 ZZ= 32.3114 Eigenvalues: 27.2323 28.5799 32.7855 15 H Isotropic = 29.1903 Anisotropy = 8.2230 XX= 31.3325 YX= -2.7975 ZX= -2.2900 XY= -2.9140 YY= 31.7632 ZY= 0.1349 XZ= -2.2805 YZ= -0.0253 ZZ= 24.4753 Eigenvalues: 23.6996 29.1990 34.6724 16 H Isotropic = 29.7913 Anisotropy = 8.8093 XX= 29.8893 YX= -0.7129 ZX= -1.0873 XY= -0.1848 YY= 33.1285 ZY= -4.5604 XZ= -1.0009 YZ= -5.1529 ZZ= 26.3561 Eigenvalues: 23.6169 30.0928 35.6642 17 H Isotropic = 29.7895 Anisotropy = 3.9405 XX= 27.9790 YX= 0.5716 ZX= 0.2513 XY= 0.7639 YY= 29.3080 ZY= 0.9246 XZ= -0.1036 YZ= 1.0569 ZZ= 32.0816 Eigenvalues: 27.6767 29.2753 32.4165 18 H Isotropic = 29.5894 Anisotropy = 5.6764 XX= 28.6469 YX= 0.4861 ZX= 2.5833 XY= -0.2049 YY= 28.5863 ZY= 2.0876 XZ= 0.7900 YZ= 2.6764 ZZ= 31.5351 Eigenvalues: 26.8984 28.4963 33.3737 19 H Isotropic = 29.4500 Anisotropy = 8.5949 XX= 33.6513 YX= 2.5303 ZX= -1.0746 XY= 2.5824 YY= 30.1419 ZY= -1.5798 XZ= -0.5608 YZ= -1.2606 ZZ= 24.5568 Eigenvalues: 24.2116 28.9584 35.1799 20 H Isotropic = 26.3221 Anisotropy = 3.2186 XX= 26.7506 YX= -0.2902 ZX= -0.8623 XY= 0.4467 YY= 28.4547 ZY= -0.0654 XZ= -0.8935 YZ= -0.2588 ZZ= 23.7610 Eigenvalues: 23.5186 26.9800 28.4678 21 H Isotropic = 25.8688 Anisotropy = 3.0634 XX= 27.1596 YX= 0.9339 ZX= -0.5843 XY= 0.7148 YY= 26.3907 ZY= -0.8585 XZ= -0.0499 YZ= -1.4739 ZZ= 24.0561 Eigenvalues: 23.5732 26.1221 27.9111 22 H Isotropic = 29.7851 Anisotropy = 8.2018 XX= 27.3928 YX= -0.0211 ZX= 1.1694 XY= -0.2986 YY= 31.9719 ZY= -3.5189 XZ= 0.6353 YZ= -4.6685 ZZ= 29.9907 Eigenvalues: 26.3810 27.7214 35.2530 23 H Isotropic = 29.1551 Anisotropy = 3.7324 XX= 27.1702 YX= -0.7248 ZX= 0.2096 XY= -0.5867 YY= 30.9726 ZY= 0.2982 XZ= 0.3873 YZ= 2.0891 ZZ= 29.3225 Eigenvalues: 26.9436 28.8783 31.6434 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18696 -10.18524 -10.18478 -10.18235 -10.18118 Alpha occ. eigenvalues -- -10.17751 -10.17585 -10.17503 -10.17421 -0.81871 Alpha occ. eigenvalues -- -0.77550 -0.77358 -0.69206 -0.68870 -0.60701 Alpha occ. eigenvalues -- -0.59370 -0.51479 -0.51285 -0.48804 -0.45451 Alpha occ. eigenvalues -- -0.42624 -0.42234 -0.41140 -0.40967 -0.38598 Alpha occ. eigenvalues -- -0.37151 -0.35729 -0.35046 -0.33412 -0.32449 Alpha occ. eigenvalues -- -0.30659 -0.29641 -0.23349 -0.22863 Alpha virt. eigenvalues -- 0.01635 0.03656 0.07023 0.09648 0.10696 Alpha virt. eigenvalues -- 0.11513 0.12652 0.15424 0.15626 0.16900 Alpha virt. eigenvalues -- 0.18720 0.19108 0.20620 0.20734 0.21531 Alpha virt. eigenvalues -- 0.23120 0.23934 0.25582 0.26655 0.29417 Alpha virt. eigenvalues -- 0.30978 0.34797 0.36401 0.41312 0.43011 Alpha virt. eigenvalues -- 0.48188 0.52146 0.52479 0.54629 0.55189 Alpha virt. eigenvalues -- 0.57729 0.59770 0.60436 0.61216 0.62554 Alpha virt. eigenvalues -- 0.62811 0.64979 0.66565 0.68986 0.70119 Alpha virt. eigenvalues -- 0.71718 0.73647 0.74789 0.75854 0.77508 Alpha virt. eigenvalues -- 0.79433 0.82398 0.84303 0.84482 0.85927 Alpha virt. eigenvalues -- 0.86850 0.87219 0.88101 0.88985 0.89662 Alpha virt. eigenvalues -- 0.90184 0.91409 0.92294 0.94877 0.96235 Alpha virt. eigenvalues -- 0.97016 0.98294 0.99414 1.02506 1.09126 Alpha virt. eigenvalues -- 1.13831 1.17084 1.18312 1.21721 1.26471 Alpha virt. eigenvalues -- 1.28283 1.41959 1.43896 1.46452 1.48023 Alpha virt. eigenvalues -- 1.50672 1.58492 1.60385 1.65030 1.68055 Alpha virt. eigenvalues -- 1.70461 1.74103 1.76824 1.78551 1.79751 Alpha virt. eigenvalues -- 1.84306 1.87421 1.89114 1.93532 1.95008 Alpha virt. eigenvalues -- 1.95520 1.98747 2.01280 2.02377 2.06567 Alpha virt. eigenvalues -- 2.09695 2.13512 2.16248 2.18159 2.21440 Alpha virt. eigenvalues -- 2.27838 2.29151 2.32097 2.35219 2.39136 Alpha virt. eigenvalues -- 2.41705 2.42938 2.46318 2.46938 2.50843 Alpha virt. eigenvalues -- 2.53289 2.56919 2.62955 2.64646 2.71268 Alpha virt. eigenvalues -- 2.72257 2.82051 2.86157 2.99231 3.02729 Alpha virt. eigenvalues -- 4.08172 4.14264 4.20988 4.25446 4.32712 Alpha virt. eigenvalues -- 4.47004 4.49984 4.56117 4.59811 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.084309 0.367721 -0.048952 -0.009925 -0.002495 0.000812 2 C 0.367721 4.891063 0.692412 -0.049004 -0.007041 0.001005 3 C -0.048952 0.692412 4.884317 0.374721 -0.035309 -0.000516 4 C -0.009925 -0.049004 0.374721 5.060006 0.349203 -0.028605 5 C -0.002495 -0.007041 -0.035309 0.349203 5.043173 0.349506 6 C 0.000812 0.001005 -0.000516 -0.028605 0.349506 5.072056 7 C -0.013041 0.000912 0.000501 0.001094 -0.028271 0.368617 8 C -0.033706 0.002843 0.000479 0.000708 -0.008716 -0.047955 9 C 0.348118 -0.049798 -0.008249 -0.000047 0.002672 -0.011110 10 H -0.035425 0.002228 0.000067 0.000007 0.000053 0.000060 11 H -0.045090 -0.001737 0.003121 -0.000318 -0.000340 0.000863 12 H 0.004102 -0.000120 -0.000017 0.000008 -0.000126 0.006332 13 H -0.000080 0.000013 -0.000003 -0.000087 0.003914 -0.054751 14 H -0.001206 0.000075 0.000025 -0.007066 -0.043347 0.365645 15 H 0.000208 -0.000037 -0.000061 0.003295 -0.038457 0.363755 16 H -0.000015 0.000072 0.004152 -0.037029 0.369491 -0.037295 17 H -0.000946 0.001534 -0.004754 -0.038341 0.378151 -0.039690 18 H 0.000709 -0.006987 -0.036565 0.368641 -0.041027 -0.009165 19 H 0.000213 0.005574 -0.030479 0.362621 -0.035973 0.003834 20 H 0.006139 -0.038106 0.361676 -0.054904 0.003378 -0.000086 21 H -0.055823 0.357390 -0.035149 0.006175 -0.000186 0.000024 22 H 0.361630 -0.025351 0.004424 0.000000 0.000064 -0.000117 23 H 0.378771 -0.037662 -0.010805 0.005776 -0.005808 0.005397 7 8 9 10 11 12 1 C -0.013041 -0.033706 0.348118 -0.035425 -0.045090 0.004102 2 C 0.000912 0.002843 -0.049798 0.002228 -0.001737 -0.000120 3 C 0.000501 0.000479 -0.008249 0.000067 0.003121 -0.000017 4 C 0.001094 0.000708 -0.000047 0.000007 -0.000318 0.000008 5 C -0.028271 -0.008716 0.002672 0.000053 -0.000340 -0.000126 6 C 0.368617 -0.047955 -0.011110 0.000060 0.000863 0.006332 7 C 4.879822 0.698383 -0.049351 0.004657 -0.007051 -0.035059 8 C 0.698383 4.884266 0.365821 -0.022901 -0.039545 0.357014 9 C -0.049351 0.365821 5.087920 0.356529 0.375266 -0.055338 10 H 0.004657 -0.022901 0.356529 0.610279 -0.035375 -0.008066 11 H -0.007051 -0.039545 0.375266 -0.035375 0.574218 0.003932 12 H -0.035059 0.357014 -0.055338 -0.008066 0.003932 0.619877 13 H 0.358607 -0.036444 0.006318 -0.000181 -0.000098 -0.011135 14 H -0.037128 -0.004748 0.000541 0.000010 -0.000215 -0.000153 15 H -0.031384 0.004674 -0.000067 0.000003 0.000034 -0.000180 16 H 0.003123 0.000139 -0.000025 -0.000003 0.000010 0.000004 17 H -0.003984 0.000670 -0.000362 0.000085 0.004117 -0.000135 18 H 0.000333 0.000041 -0.000314 0.000005 0.000006 -0.000001 19 H -0.000078 -0.000021 -0.000008 0.000000 -0.000007 -0.000000 20 H 0.000003 0.000010 -0.000115 0.000009 -0.000220 -0.000000 21 H -0.000025 -0.000039 0.002085 0.000211 0.000528 0.000006 22 H 0.000597 0.001775 -0.032491 -0.009992 0.004304 -0.000178 23 H -0.001299 -0.004960 -0.044917 0.004364 0.001750 0.000410 13 14 15 16 17 18 1 C -0.000080 -0.001206 0.000208 -0.000015 -0.000946 0.000709 2 C 0.000013 0.000075 -0.000037 0.000072 0.001534 -0.006987 3 C -0.000003 0.000025 -0.000061 0.004152 -0.004754 -0.036565 4 C -0.000087 -0.007066 0.003295 -0.037029 -0.038341 0.368641 5 C 0.003914 -0.043347 -0.038457 0.369491 0.378151 -0.041027 6 C -0.054751 0.365645 0.363755 -0.037295 -0.039690 -0.009165 7 C 0.358607 -0.037128 -0.031384 0.003123 -0.003984 0.000333 8 C -0.036444 -0.004748 0.004674 0.000139 0.000670 0.000041 9 C 0.006318 0.000541 -0.000067 -0.000025 -0.000362 -0.000314 10 H -0.000181 0.000010 0.000003 -0.000003 0.000085 0.000005 11 H -0.000098 -0.000215 0.000034 0.000010 0.004117 0.000006 12 H -0.011135 -0.000153 -0.000180 0.000004 -0.000135 -0.000001 13 H 0.621200 0.003154 -0.008197 -0.000215 0.000248 -0.000007 14 H 0.003154 0.592786 -0.037608 0.003359 0.003462 0.007423 15 H -0.008197 -0.037608 0.618234 -0.013989 0.003095 0.000524 16 H -0.000215 0.003359 -0.013989 0.620935 -0.037316 0.002117 17 H 0.000248 0.003462 0.003095 -0.037316 0.574215 0.004014 18 H -0.000007 0.007423 0.000524 0.002117 0.004014 0.592710 19 H 0.000003 0.000283 -0.000323 -0.011924 0.002131 -0.036448 20 H -0.000000 -0.000017 0.000003 -0.000237 0.000416 0.004162 21 H -0.000000 0.000004 0.000000 0.000005 -0.000076 -0.000101 22 H 0.000006 -0.000040 -0.000004 0.000000 0.000010 0.000018 23 H -0.000264 0.004231 0.000114 0.000143 0.000064 0.002096 19 20 21 22 23 1 C 0.000213 0.006139 -0.055823 0.361630 0.378771 2 C 0.005574 -0.038106 0.357390 -0.025351 -0.037662 3 C -0.030479 0.361676 -0.035149 0.004424 -0.010805 4 C 0.362621 -0.054904 0.006175 0.000000 0.005776 5 C -0.035973 0.003378 -0.000186 0.000064 -0.005808 6 C 0.003834 -0.000086 0.000024 -0.000117 0.005397 7 C -0.000078 0.000003 -0.000025 0.000597 -0.001299 8 C -0.000021 0.000010 -0.000039 0.001775 -0.004960 9 C -0.000008 -0.000115 0.002085 -0.032491 -0.044917 10 H 0.000000 0.000009 0.000211 -0.009992 0.004364 11 H -0.000007 -0.000220 0.000528 0.004304 0.001750 12 H -0.000000 -0.000000 0.000006 -0.000178 0.000410 13 H 0.000003 -0.000000 -0.000000 0.000006 -0.000264 14 H 0.000283 -0.000017 0.000004 -0.000040 0.004231 15 H -0.000323 0.000003 0.000000 -0.000004 0.000114 16 H -0.011924 -0.000237 0.000005 0.000000 0.000143 17 H 0.002131 0.000416 -0.000076 0.000010 0.000064 18 H -0.036448 0.004162 -0.000101 0.000018 0.002096 19 H 0.617134 -0.008594 -0.000185 -0.000003 -0.000034 20 H -0.008594 0.618006 -0.009607 -0.000201 0.000000 21 H -0.000185 -0.009607 0.616207 -0.005336 0.004953 22 H -0.000003 -0.000201 -0.005336 0.598033 -0.035377 23 H -0.000034 0.000000 0.004953 -0.035377 0.578472 Mulliken charges: 1 1 C -0.306029 2 C -0.107001 3 C -0.115036 4 C -0.306930 5 C -0.252510 6 C -0.308617 7 C -0.109976 8 C -0.117786 9 C -0.293079 10 H 0.133373 11 H 0.161847 12 H 0.118823 13 H 0.117999 14 H 0.150530 15 H 0.136367 16 H 0.134498 17 H 0.153392 18 H 0.147816 19 H 0.132282 20 H 0.118284 21 H 0.118939 22 H 0.138230 23 H 0.154583 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013217 2 C 0.011939 3 C 0.003248 4 C -0.026832 5 C 0.035381 6 C -0.021719 7 C 0.008023 8 C 0.001037 9 C 0.002141 Electronic spatial extent (au): = 1240.6156 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0022 Y= 0.2448 Z= -0.0137 Tot= 0.2452 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.1154 YY= -53.4762 ZZ= -57.5678 XY= 0.4367 XZ= -0.8658 YZ= 0.4979 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0622 YY= 2.5769 ZZ= -1.5147 XY= 0.4367 XZ= -0.8658 YZ= 0.4979 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5410 YYY= -2.9820 ZZZ= 0.8237 XYY= -0.7073 XXY= 1.5104 XXZ= -2.6718 XZZ= 0.9217 YZZ= 1.2098 YYZ= -0.4005 XYZ= -1.2873 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -863.6665 YYYY= -648.7542 ZZZZ= -158.3890 XXXY= 3.0935 XXXZ= -14.3107 YYYX= -2.7626 YYYZ= -3.8304 ZZZX= 0.4259 ZZZY= 1.2367 XXYY= -248.9666 XXZZ= -185.8861 YYZZ= -138.7268 XXYZ= 5.1671 YYXZ= -0.5026 ZZXY= 1.8983 N-N= 4.482498696826D+02 E-N=-1.708528492936D+03 KE= 3.476057861308D+02 1\1\GINC-COMPUTE-1-0\SP\RB3LYP\6-31G(d)\C9H14\AVANAARTSEN\13-Apr-2019\ 0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C9H14\\0,1\C\C,1,1.5025938 81\C,2,1.34222029,1,124.0341974\C,3,1.512955136,2,126.5470666,1,2.5388 1563,0\C,4,1.543971135,3,117.2091255,2,-57.02909856,0\C,5,1.543607198, 4,116.1037567,3,105.3930459,0\C,6,1.514432337,5,119.3900724,4,-118.197 0384,0\C,7,1.343892579,6,129.2722356,5,40.33272543,0\C,8,1.50408759,7, 126.5331048,6,-1.13904176,0\H,9,1.115688703,8,109.8560792,7,176.088378 2,0\H,9,1.113245455,8,107.7432859,7,-70.78543788,0\H,8,1.104424993,7,1 17.8070344,6,179.0841114,0\H,7,1.105088851,8,115.9277479,9,-178.331807 3,0\H,6,1.113650761,5,111.9890007,4,10.60923319,0\H,6,1.117115947,5,10 6.8412979,4,123.0778402,0\H,5,1.117376482,4,105.942482,3,-137.1428889, 0\H,5,1.112242137,4,111.9353706,3,-26.29278286,0\H,4,1.114489388,3,109 .0412826,2,71.18374618,0\H,4,1.116814688,3,105.5602219,2,-177.1636429, 0\H,3,1.104591663,2,117.1794508,1,-178.4444218,0\H,2,1.103844284,3,119 .2019562,4,178.9801464,0\H,1,1.115315741,2,110.6591321,3,-148.4564318, 0\H,1,1.11079946,2,108.522374,3,-34.13415375,0\\Version=ES64L-G16RevB. 01\State=1-A\HF=-351.3221865\RMSD=4.058e-09\Dipole=0.0954287,-0.002416 8,0.013873\Quadrupole=1.7988318,-1.4883354,-0.3104964,0.6075871,0.4691 6,-0.2739883\PG=C01 [X(C9H14)]\\@ IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE. Job cpu time: 0 days 0 hours 2 minutes 50.7 seconds. Elapsed time: 0 days 0 hours 2 minutes 51.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 13 15:32:58 2019.