Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556358/Gau-22537.inp" -scrdir="/scratch/webmo-13362/556358/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 22538. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------- #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; ------------------ C10H18O isoborneol ------------------ 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 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 C 6 B6 5 A5 1 D4 0 H 7 B7 6 A6 5 D5 0 H 7 B8 6 A7 5 D6 0 H 6 B9 5 A8 1 D7 0 H 6 B10 5 A9 1 D8 0 H 5 B11 1 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 4 B13 3 A12 2 D11 0 O 3 B14 2 A13 1 D12 0 H 15 B15 3 A14 2 D13 0 H 3 B16 2 A15 1 D14 0 C 2 B17 1 A16 5 D15 0 H 18 B18 2 A17 1 D16 0 H 18 B19 2 A18 1 D17 0 H 18 B20 2 A19 1 D18 0 C 1 B21 2 A20 3 D19 0 H 22 B22 1 A21 2 D20 0 H 22 B23 1 A22 2 D21 0 H 22 B24 1 A23 2 D22 0 C 1 B25 2 A24 3 D23 0 H 26 B26 1 A25 2 D24 0 H 26 B27 1 A26 2 D25 0 H 26 B28 1 A27 2 D26 0 Variables: B1 1.57837 B2 1.55664 B3 1.56186 B4 1.56072 B5 1.54724 B6 1.56024 B7 1.09488 B8 1.09617 B9 1.09457 B10 1.09573 B11 1.09547 B12 1.09497 B13 1.09636 B14 1.43009 B15 0.96979 B16 1.10062 B17 1.52282 B18 1.0935 B19 1.09664 B20 1.09733 B21 1.54145 B22 1.09655 B23 1.09724 B24 1.09255 B25 1.54106 B26 1.09789 B27 1.09686 B28 1.0894 A1 103.0099 A2 103.33639 A3 93.1203 A4 102.94348 A5 102.58702 A6 111.66938 A7 112.71184 A8 111.76075 A9 111.54074 A10 115.41676 A11 109.53994 A12 112.71169 A13 110.72008 A14 107.24998 A15 109.36279 A16 118.13298 A17 111.45302 A18 110.96769 A19 110.83643 A20 114.2498 A21 110.50535 A22 109.91215 A23 114.26982 A24 115.18821 A25 109.95852 A26 110.21874 A27 113.53544 D1 -32.30704 D2 53.08966 D3 55.69421 D4 -35.86867 D5 119.348 D6 -120.75996 D7 83.92011 D8 -156.61722 D9 -179.40578 D10 116.44313 D11 -123.92352 D12 89.76122 D13 179.96817 D14 -150.98505 D15 -179.99609 D16 -62.7035 D17 58.43931 D18 177.78255 D19 170.77812 D20 68.74482 D21 -173.33021 D22 -52.55993 D23 -65.47718 D24 168.93284 D25 -73.19801 D26 46.7799 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 1.578372 3 6 0 1.516678 0.000000 1.928801 4 6 0 2.156863 -0.812236 0.758395 5 6 0 0.935922 -1.246062 -0.084954 6 6 0 0.175570 -2.307818 0.744805 7 6 0 -0.463991 -1.454955 1.884074 8 1 0 -1.556920 -1.519153 1.872255 9 1 0 -0.143440 -1.774112 2.882562 10 1 0 -0.585094 -2.820875 0.147939 11 1 0 0.852349 -3.080345 1.126637 12 1 0 1.193735 -1.572222 -1.098465 13 1 0 2.833620 -0.165125 0.190770 14 1 0 2.739726 -1.672074 1.109042 15 8 0 2.010916 1.337583 2.037273 16 1 0 2.953906 1.278887 2.255930 17 1 0 1.667801 -0.503646 2.895683 18 6 0 -0.806574 1.073700 2.296410 19 1 0 -0.427477 2.074842 2.073399 20 1 0 -1.863855 1.028375 2.008793 21 1 0 -0.754812 0.938728 3.384179 22 6 0 -1.387268 -0.225232 -0.633096 23 1 0 -2.037315 0.638972 -0.451374 24 1 0 -1.288981 -0.330665 -1.720824 25 1 0 -1.910164 -1.111287 -0.265472 26 6 0 0.578808 1.268738 -0.655866 27 1 0 0.720887 1.102905 -1.731822 28 1 0 -0.122706 2.104999 -0.547964 29 1 0 1.525198 1.589622 -0.222075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578372 0.000000 3 C 2.453688 1.556635 0.000000 4 C 2.426304 2.446252 1.561862 0.000000 5 C 1.560717 2.279314 2.438269 1.546008 0.000000 6 C 2.431374 2.460016 2.920007 2.482433 1.547242 7 C 2.425266 1.557445 2.458037 2.923888 2.424966 8 H 2.870046 2.195038 3.428998 3.941142 3.181117 9 H 3.387804 2.206572 2.610197 3.275467 3.201564 10 H 2.884710 3.216490 3.942873 3.453348 2.201763 11 H 3.388855 3.227862 3.251665 2.642287 2.199893 12 H 2.259095 3.326010 3.426443 2.225562 1.095469 13 H 2.844830 3.159447 2.186859 1.094965 2.201296 14 H 3.395866 3.243794 2.227932 1.096359 2.204727 15 O 3.159651 2.458353 1.430093 2.505703 3.512077 16 H 3.930691 3.289406 1.951458 2.692709 3.990910 17 H 3.379379 2.184154 1.100618 2.214138 3.157693 18 C 2.660243 1.522818 2.585628 3.834606 3.753463 19 H 2.964235 2.175490 2.847037 4.091854 4.188765 20 H 2.926903 2.171813 3.534397 4.595380 4.170802 21 H 3.592161 2.170689 2.856397 4.294004 4.434723 22 C 1.541445 2.620273 3.879039 3.852491 2.596106 23 H 2.182356 2.945982 4.324857 4.600073 3.539457 24 H 2.175326 3.557457 4.615281 4.272268 2.909332 25 H 2.225794 2.878098 4.218179 4.204574 2.854988 26 C 1.541063 2.633730 3.028168 2.969991 2.603400 27 H 2.176071 3.562789 3.905105 3.454124 2.876815 28 H 2.178610 2.994559 3.640462 3.925973 3.544670 29 H 2.214146 2.845125 2.674553 2.670064 2.899509 6 7 8 9 10 6 C 0.000000 7 C 1.560239 0.000000 8 H 2.212387 1.094876 0.000000 9 H 2.226346 1.096173 1.756032 0.000000 10 H 1.094571 2.212366 2.369006 2.961238 0.000000 11 H 1.095730 2.224490 2.966116 2.404395 1.758242 12 H 2.230562 3.414286 4.048962 4.204447 2.505372 13 H 3.458802 3.924943 4.892608 4.324057 4.329254 14 H 2.666784 3.303274 4.366583 3.386508 3.646627 15 O 4.281111 3.734556 4.573579 3.877939 5.253724 16 H 4.781955 4.392515 5.322009 4.393976 5.811728 17 H 3.179319 2.544186 3.532349 2.212431 4.242073 18 C 3.847954 2.584857 2.732364 2.982173 4.453391 19 H 4.619149 3.535060 3.772652 3.943333 5.263106 20 H 4.109392 2.853437 2.569582 3.402534 4.462592 21 H 4.286253 2.839826 2.995074 2.825756 4.963533 22 C 2.945884 2.949712 2.824853 4.038067 2.826811 23 H 3.874438 3.509159 3.207419 4.530438 3.799824 24 H 3.483298 3.865219 3.794010 4.958524 3.192002 25 H 2.608185 2.613440 2.204770 3.670255 2.202138 26 C 3.862154 3.867458 4.327247 4.722399 4.327321 27 H 4.250186 4.584898 5.005294 5.506072 4.542591 28 H 4.607946 4.324877 4.587909 5.178460 4.996230 29 H 4.236318 4.202640 4.852850 4.872149 4.903338 11 12 13 14 15 11 H 0.000000 12 H 2.709624 0.000000 13 H 3.646887 2.516202 0.000000 14 H 2.354937 2.696877 1.767182 0.000000 15 O 4.657212 4.355181 2.518838 3.232771 0.000000 16 H 4.969381 4.741201 2.522801 3.173231 0.969786 17 H 3.230149 4.161708 2.964841 2.388793 2.060272 18 C 4.623472 4.746296 4.383996 4.639544 2.841661 19 H 5.395393 5.098051 4.381381 5.000054 2.547669 20 H 5.003753 5.076122 5.176477 5.412480 3.887193 21 H 4.881845 5.495071 4.928813 4.919790 3.102015 22 C 4.032892 2.948309 4.300961 4.707491 4.595750 23 H 4.967252 3.968348 4.978446 5.531361 4.803082 24 H 4.500452 2.844762 4.547244 5.102744 5.272159 25 H 3.666966 3.246618 4.858689 4.881111 5.164733 26 C 4.708149 2.940253 2.803022 4.053744 3.051011 27 H 5.068299 2.789450 3.125364 4.454966 3.990655 28 H 5.535595 3.944366 3.799875 5.020504 3.438709 29 H 4.907172 3.297754 2.227453 3.726340 2.324672 16 17 18 19 20 16 H 0.000000 17 H 2.289273 0.000000 18 C 3.766291 2.994943 0.000000 19 H 3.478593 3.422710 1.093496 0.000000 20 H 4.830595 3.950476 1.096641 1.778328 0.000000 21 H 3.891432 2.861491 1.097332 1.765233 1.769096 22 C 5.427212 4.675815 3.256752 3.679219 2.962809 23 H 5.714129 5.122134 3.042044 3.320810 2.496827 24 H 6.033847 5.484945 4.282888 4.574361 4.010923 25 H 5.977422 4.812896 3.543348 4.221385 3.122911 26 C 3.757625 4.115915 3.266995 3.018493 3.622814 27 H 4.573785 4.989134 4.308207 4.091834 4.547378 28 H 4.243798 4.676500 3.101890 2.639193 3.275321 29 H 2.877199 3.757995 3.470750 3.052471 4.096029 21 22 23 24 25 21 H 0.000000 22 C 4.230047 0.000000 23 H 4.055383 1.096554 0.000000 24 H 5.287508 1.097237 1.764001 0.000000 25 H 4.342505 1.092548 1.764690 1.764451 0.000000 26 C 4.267249 2.469397 2.698615 2.679713 3.465820 27 H 5.327111 2.723136 3.076111 2.468768 3.738350 28 H 4.149879 2.652611 2.413357 2.944190 3.690434 29 H 4.315921 3.456167 3.694295 3.722009 4.370184 26 27 28 29 26 C 0.000000 27 H 1.097893 0.000000 28 H 1.096857 1.765605 0.000000 29 H 1.089401 1.778523 1.757101 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 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 0.659813 -0.566834 -0.505350 2 6 0 -0.194963 -0.202691 0.770588 3 6 0 -1.361460 0.642953 0.181280 4 6 0 -0.700984 1.371663 -1.032048 5 6 0 0.776433 0.922442 -0.957341 6 6 0 1.390470 1.614015 0.283080 7 6 0 0.724501 0.844627 1.465820 8 1 0 1.469422 0.344205 2.093054 9 1 0 0.149796 1.502218 2.128303 10 1 0 2.480803 1.519690 0.302095 11 1 0 1.165300 2.686248 0.298566 12 1 0 1.335524 1.090040 -1.884369 13 1 0 -1.179084 1.043466 -1.960841 14 1 0 -0.801603 2.462000 -0.976869 15 8 0 -2.461275 -0.195887 -0.181926 16 1 0 -3.155245 0.378914 -0.540389 17 1 0 -1.710246 1.361341 0.938660 18 6 0 -0.644592 -1.337251 1.681401 19 1 0 -1.308940 -2.030654 1.158362 20 1 0 0.216536 -1.899031 2.062823 21 1 0 -1.194078 -0.947875 2.547766 22 6 0 2.017759 -1.225005 -0.190955 23 1 0 1.870979 -2.230032 0.222334 24 1 0 2.600501 -1.338652 -1.113683 25 1 0 2.634206 -0.666523 0.517389 26 6 0 -0.043332 -1.482077 -1.526522 27 1 0 0.537472 -1.520663 -2.457407 28 1 0 -0.101891 -2.506834 -1.139817 29 1 0 -1.061112 -1.171801 -1.760291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3898576 1.1567110 1.0832095 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 380 primitive gaussians, 201 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 715.2444877175 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 201 RedAO= T EigKep= 1.37D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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. 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) = -467.114568512 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 201 NBasis= 201 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 201 NOA= 43 NOB= 43 NVA= 158 NVB= 158 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= 29 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= 2.26D-13 3.33D-08 XBig12= 9.83D+00 4.66D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.26D-13 3.33D-08 XBig12= 8.88D-03 1.28D-02. 3 vectors produced by pass 2 Test12= 2.26D-13 3.33D-08 XBig12= 1.38D-05 1.50D-03. 3 vectors produced by pass 3 Test12= 2.26D-13 3.33D-08 XBig12= 5.20D-08 7.10D-05. 3 vectors produced by pass 4 Test12= 2.26D-13 3.33D-08 XBig12= 7.93D-11 1.92D-06. 3 vectors produced by pass 5 Test12= 2.26D-13 3.33D-08 XBig12= 1.06D-13 5.85D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 = 140.2725 Anisotropy = 13.4419 XX= 134.7442 YX= 1.8925 ZX= -8.1509 XY= -0.7736 YY= 141.7528 ZY= -2.3819 XZ= -5.8971 YZ= -3.7842 ZZ= 144.3205 Eigenvalues: 130.9446 140.6392 149.2338 2 C Isotropic = 137.0063 Anisotropy = 24.3533 XX= 135.7096 YX= 5.3274 ZX= -12.8389 XY= -5.3826 YY= 132.8977 ZY= 3.9156 XZ= -14.6403 YZ= -6.2188 ZZ= 142.4116 Eigenvalues: 124.8512 132.9258 153.2418 3 C Isotropic = 110.2398 Anisotropy = 42.0598 XX= 123.5782 YX= 10.1454 ZX= 14.1830 XY= 9.8113 YY= 104.3586 ZY= 5.1002 XZ= 23.8801 YZ= 3.4066 ZZ= 102.7827 Eigenvalues: 91.2966 101.1432 138.2797 4 C Isotropic = 146.7703 Anisotropy = 25.8409 XX= 159.4350 YX= 10.2350 ZX= 2.2507 XY= 11.1912 YY= 135.6338 ZY= -3.5631 XZ= -3.6773 YZ= -8.5564 ZZ= 145.2421 Eigenvalues: 129.6248 146.6886 163.9976 5 C Isotropic = 142.0979 Anisotropy = 38.7217 XX= 126.9947 YX= 0.4677 ZX= -10.1685 XY= 8.7111 YY= 158.0241 ZY= -20.5561 XZ= -10.0713 YZ= -7.2555 ZZ= 141.2750 Eigenvalues: 121.5573 136.8241 167.9124 6 C Isotropic = 159.9514 Anisotropy = 22.3883 XX= 152.4823 YX= 6.2668 ZX= 4.0805 XY= 2.4033 YY= 159.0219 ZY= 3.8650 XZ= 12.4927 YZ= 7.3443 ZZ= 168.3500 Eigenvalues: 148.5659 156.4112 174.8769 7 C Isotropic = 153.3513 Anisotropy = 33.5287 XX= 152.7876 YX= 17.3635 ZX= 8.2813 XY= 19.0676 YY= 156.9980 ZY= 5.5253 XZ= 0.1680 YZ= 8.1758 ZZ= 150.2682 Eigenvalues: 136.3942 147.9559 175.7037 8 H Isotropic = 30.4738 Anisotropy = 8.1706 XX= 30.8164 YX= -0.6193 ZX= 4.0758 XY= 0.1902 YY= 27.4900 ZY= -0.4640 XZ= 3.3796 YZ= -0.8994 ZZ= 33.1151 Eigenvalues: 27.3598 28.1408 35.9209 9 H Isotropic = 31.1364 Anisotropy = 9.0347 XX= 28.1585 YX= -0.2094 ZX= -1.3494 XY= -0.2320 YY= 31.2331 ZY= 4.2692 XZ= -2.1571 YZ= 3.7890 ZZ= 34.0175 Eigenvalues: 27.2667 28.9829 37.1595 10 H Isotropic = 30.3544 Anisotropy = 9.9854 XX= 35.9195 YX= 2.8488 ZX= 0.6916 XY= 2.8007 YY= 28.7038 ZY= 0.2163 XZ= 1.5659 YZ= 0.0746 ZZ= 26.4400 Eigenvalues: 26.2860 27.7659 37.0114 11 H Isotropic = 31.1385 Anisotropy = 10.3825 XX= 27.9105 YX= 1.9506 ZX= 0.3255 XY= 1.9660 YY= 37.6496 ZY= 0.3278 XZ= 0.3253 YZ= 0.7018 ZZ= 27.8554 Eigenvalues: 27.4125 27.9429 38.0602 12 H Isotropic = 30.3591 Anisotropy = 8.9136 XX= 29.6625 YX= 0.9727 ZX= -3.4205 XY= 1.8558 YY= 27.9889 ZY= -2.9353 XZ= -3.3229 YZ= -1.7337 ZZ= 33.4259 Eigenvalues: 27.0907 27.6851 36.3015 13 H Isotropic = 30.3790 Anisotropy = 7.7048 XX= 30.2055 YX= -0.9249 ZX= 4.0280 XY= -0.9590 YY= 28.7051 ZY= -1.0331 XZ= 3.7407 YZ= -1.0385 ZZ= 32.2262 Eigenvalues: 27.1925 28.4289 35.5155 14 H Isotropic = 30.5688 Anisotropy = 8.6302 XX= 28.8813 YX= -1.6274 ZX= 0.5261 XY= -2.3369 YY= 35.0144 ZY= -2.4548 XZ= 1.2236 YZ= -2.2006 ZZ= 27.8108 Eigenvalues: 27.0637 28.3205 36.3223 15 O Isotropic = 252.9717 Anisotropy = 66.2734 XX= 271.9727 YX= -5.9605 ZX= 16.4916 XY= -13.9672 YY= 230.2412 ZY= -29.1875 XZ= 35.5049 YZ= -8.7904 ZZ= 256.7011 Eigenvalues: 220.0396 241.7214 297.1539 16 H Isotropic = 31.9190 Anisotropy = 17.6583 XX= 40.1204 YX= -4.4316 ZX= 5.6293 XY= -3.7058 YY= 30.1095 ZY= -1.6621 XZ= 5.7780 YZ= -3.3387 ZZ= 25.5272 Eigenvalues: 23.3690 28.6969 43.6912 17 H Isotropic = 28.3674 Anisotropy = 5.0389 XX= 30.3151 YX= 0.0011 ZX= 0.0003 XY= -0.9563 YY= 28.3575 ZY= 4.0281 XZ= -2.0319 YZ= 2.9387 ZZ= 26.4295 Eigenvalues: 23.7373 29.6381 31.7267 18 C Isotropic = 175.7302 Anisotropy = 18.8034 XX= 173.4486 YX= 3.3593 ZX= -1.4938 XY= 4.1597 YY= 179.3281 ZY= -7.9831 XZ= -3.7100 YZ= -11.3791 ZZ= 174.4139 Eigenvalues: 166.8713 172.0536 188.2658 19 H Isotropic = 30.5846 Anisotropy = 8.2478 XX= 30.1355 YX= 4.3799 ZX= 0.9667 XY= 4.4710 YY= 32.7785 ZY= -0.4418 XZ= 0.2988 YZ= -1.0839 ZZ= 28.8399 Eigenvalues: 26.4495 29.2213 36.0832 20 H Isotropic = 31.4544 Anisotropy = 8.4210 XX= 30.8376 YX= -2.3117 ZX= 0.5847 XY= -2.9037 YY= 31.8943 ZY= -4.2870 XZ= 0.7942 YZ= -4.4926 ZZ= 31.6312 Eigenvalues: 26.8556 30.4392 37.0684 21 H Isotropic = 31.2288 Anisotropy = 10.4412 XX= 29.8340 YX= 0.1193 ZX= -4.6787 XY= 0.3623 YY= 28.4919 ZY= -0.9338 XZ= -4.8913 YZ= -0.6469 ZZ= 35.3606 Eigenvalues: 27.0466 28.4502 38.1897 22 C Isotropic = 167.9848 Anisotropy = 33.0230 XX= 183.5541 YX= -8.5448 ZX= 11.5590 XY= -12.5280 YY= 162.1368 ZY= -0.9038 XZ= 6.3207 YZ= 1.4397 ZZ= 158.2635 Eigenvalues: 153.3638 160.5905 190.0001 23 H Isotropic = 31.2287 Anisotropy = 8.3785 XX= 30.2312 YX= -3.6282 ZX= 0.4151 XY= -2.3499 YY= 34.6895 ZY= -2.3806 XZ= -0.0794 YZ= -2.4372 ZZ= 28.7653 Eigenvalues: 27.4947 29.3770 36.8143 24 H Isotropic = 31.3183 Anisotropy = 9.5406 XX= 34.2412 YX= -2.7283 ZX= -4.0967 XY= -2.6664 YY= 28.6903 ZY= 1.8587 XZ= -3.2018 YZ= 1.1579 ZZ= 31.0234 Eigenvalues: 27.5951 28.6811 37.6787 25 H Isotropic = 31.1725 Anisotropy = 8.3932 XX= 35.0905 YX= -0.5598 ZX= 4.0363 XY= -1.5428 YY= 29.5213 ZY= 1.5314 XZ= 3.2107 YZ= 2.0534 ZZ= 28.9057 Eigenvalues: 26.0138 30.7357 36.7679 26 C Isotropic = 168.0246 Anisotropy = 29.5631 XX= 167.4089 YX= 2.6506 ZX= 7.2141 XY= 7.5336 YY= 165.1410 ZY= 13.5280 XZ= 13.5205 YZ= 11.7929 ZZ= 171.5238 Eigenvalues: 154.5868 161.7536 187.7333 27 H Isotropic = 31.3807 Anisotropy = 9.7296 XX= 28.7910 YX= 0.0321 ZX= -1.3630 XY= -0.7814 YY= 29.2379 ZY= 3.7090 XZ= -2.0266 YZ= 3.1887 ZZ= 36.1131 Eigenvalues: 27.6911 28.5838 37.8671 28 H Isotropic = 31.2233 Anisotropy = 8.1868 XX= 28.2203 YX= 1.8900 ZX= 0.1588 XY= 1.3179 YY= 36.1048 ZY= 0.7404 XZ= 0.3425 YZ= 1.9899 ZZ= 29.3448 Eigenvalues: 27.9063 29.0824 36.6812 29 H Isotropic = 30.1133 Anisotropy = 6.8686 XX= 33.2255 YX= -1.7228 ZX= 2.3824 XY= -0.7625 YY= 28.0330 ZY= 3.6472 XZ= 3.2777 YZ= 2.9881 ZZ= 29.0814 Eigenvalues: 24.3062 31.3413 34.6924 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13966 -10.22651 -10.18463 -10.18359 -10.17862 Alpha occ. eigenvalues -- -10.17399 -10.17394 -10.17336 -10.16537 -10.16173 Alpha occ. eigenvalues -- -10.15663 -1.01207 -0.86501 -0.75133 -0.74543 Alpha occ. eigenvalues -- -0.72686 -0.66530 -0.65921 -0.62204 -0.59932 Alpha occ. eigenvalues -- -0.53371 -0.50735 -0.49734 -0.46838 -0.46158 Alpha occ. eigenvalues -- -0.44107 -0.42283 -0.40719 -0.39292 -0.38485 Alpha occ. eigenvalues -- -0.38112 -0.37618 -0.36523 -0.36381 -0.35361 Alpha occ. eigenvalues -- -0.33341 -0.32957 -0.31793 -0.30383 -0.29727 Alpha occ. eigenvalues -- -0.29025 -0.27314 -0.25640 Alpha virt. eigenvalues -- 0.07388 0.08240 0.10056 0.11319 0.12977 Alpha virt. eigenvalues -- 0.14234 0.14718 0.14818 0.16475 0.16945 Alpha virt. eigenvalues -- 0.17486 0.18091 0.18998 0.19452 0.19921 Alpha virt. eigenvalues -- 0.20616 0.21189 0.21876 0.22811 0.24230 Alpha virt. eigenvalues -- 0.24457 0.25672 0.26072 0.26851 0.27800 Alpha virt. eigenvalues -- 0.28510 0.30734 0.31538 0.33385 0.33854 Alpha virt. eigenvalues -- 0.50628 0.51430 0.51930 0.53172 0.53878 Alpha virt. eigenvalues -- 0.56693 0.57147 0.58617 0.61014 0.62258 Alpha virt. eigenvalues -- 0.63164 0.66215 0.66801 0.67204 0.67566 Alpha virt. eigenvalues -- 0.70612 0.72785 0.73260 0.74820 0.77293 Alpha virt. eigenvalues -- 0.78756 0.80232 0.83821 0.84434 0.85204 Alpha virt. eigenvalues -- 0.86299 0.87244 0.88267 0.89555 0.89955 Alpha virt. eigenvalues -- 0.90139 0.91080 0.91521 0.92019 0.92285 Alpha virt. eigenvalues -- 0.93847 0.94180 0.95725 0.96822 0.97289 Alpha virt. eigenvalues -- 0.98309 0.98793 1.00065 1.01044 1.02421 Alpha virt. eigenvalues -- 1.02913 1.03668 1.05709 1.14541 1.18610 Alpha virt. eigenvalues -- 1.24647 1.28475 1.31894 1.34654 1.35900 Alpha virt. eigenvalues -- 1.37185 1.43347 1.46691 1.52532 1.57626 Alpha virt. eigenvalues -- 1.62605 1.65573 1.66954 1.68817 1.71821 Alpha virt. eigenvalues -- 1.74160 1.76587 1.77504 1.77975 1.80512 Alpha virt. eigenvalues -- 1.82514 1.84584 1.87939 1.88780 1.90975 Alpha virt. eigenvalues -- 1.93151 1.94240 1.95038 1.98765 1.99881 Alpha virt. eigenvalues -- 2.04651 2.06104 2.07301 2.08523 2.12883 Alpha virt. eigenvalues -- 2.13822 2.15854 2.16627 2.17779 2.19451 Alpha virt. eigenvalues -- 2.20859 2.24112 2.27369 2.28564 2.31147 Alpha virt. eigenvalues -- 2.33551 2.35303 2.38144 2.39403 2.41403 Alpha virt. eigenvalues -- 2.44382 2.47459 2.47718 2.49387 2.53031 Alpha virt. eigenvalues -- 2.54870 2.61688 2.68700 2.70934 2.73393 Alpha virt. eigenvalues -- 2.76676 2.78255 2.82891 2.85063 2.88154 Alpha virt. eigenvalues -- 2.91035 3.06309 3.89588 4.15410 4.29562 Alpha virt. eigenvalues -- 4.30056 4.31673 4.35588 4.41514 4.60590 Alpha virt. eigenvalues -- 4.64185 4.80569 4.88764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.902173 0.363590 -0.054046 -0.074500 0.373838 -0.058756 2 C 0.363590 4.899750 0.385457 -0.065390 -0.028205 -0.061307 3 C -0.054046 0.385457 4.856813 0.334953 -0.058510 -0.016093 4 C -0.074500 -0.065390 0.334953 5.233192 0.361128 -0.034676 5 C 0.373838 -0.028205 -0.058510 0.361128 4.991545 0.380331 6 C -0.058756 -0.061307 -0.016093 -0.034676 0.380331 5.091240 7 C -0.069613 0.376611 -0.037002 -0.012831 -0.067497 0.343324 8 H -0.002842 -0.032457 0.005043 -0.000295 0.002133 -0.029601 9 H 0.006203 -0.030306 -0.010652 0.000195 0.002170 -0.029385 10 H -0.002084 0.001238 0.000062 0.004940 -0.030964 0.366577 11 H 0.004910 0.001429 0.000564 -0.009557 -0.031649 0.363731 12 H -0.035364 0.006049 0.005682 -0.036756 0.356847 -0.039012 13 H -0.001831 -0.001095 -0.028187 0.350920 -0.023567 0.004819 14 H 0.005482 0.003350 -0.023076 0.345662 -0.028582 -0.009017 15 O 0.000431 -0.045037 0.222142 -0.043185 0.001392 0.000017 16 H -0.000010 0.006992 -0.020086 -0.004075 -0.000092 0.000007 17 H 0.007450 -0.050901 0.363049 -0.055669 0.003483 0.000279 18 C -0.044605 0.370991 -0.053332 0.008342 0.004553 0.006648 19 H -0.004751 -0.023611 -0.007204 0.000171 0.000167 -0.000214 20 H -0.006384 -0.027784 0.005282 -0.000164 0.000247 -0.000032 21 H 0.004923 -0.027505 -0.003821 -0.000117 -0.000160 -0.000059 22 C 0.376248 -0.045595 0.005393 0.005871 -0.050264 -0.005974 23 H -0.028133 -0.005691 -0.000008 -0.000187 0.005129 0.000090 24 H -0.029448 0.004909 -0.000134 -0.000028 -0.004415 -0.000509 25 H -0.027224 -0.005864 0.000090 0.000042 -0.006052 0.002321 26 C 0.380978 -0.044544 -0.007030 -0.000825 -0.050199 0.005243 27 H -0.030992 0.004665 0.000147 -0.000993 -0.005183 0.000013 28 H -0.028939 -0.005173 -0.000255 -0.000028 0.005071 -0.000183 29 H -0.023138 -0.006684 -0.001643 -0.000222 -0.004275 0.000004 7 8 9 10 11 12 1 C -0.069613 -0.002842 0.006203 -0.002084 0.004910 -0.035364 2 C 0.376611 -0.032457 -0.030306 0.001238 0.001429 0.006049 3 C -0.037002 0.005043 -0.010652 0.000062 0.000564 0.005682 4 C -0.012831 -0.000295 0.000195 0.004940 -0.009557 -0.036756 5 C -0.067497 0.002133 0.002170 -0.030964 -0.031649 0.356847 6 C 0.343324 -0.029601 -0.029385 0.366577 0.363731 -0.039012 7 C 5.151442 0.365179 0.357827 -0.029272 -0.028365 0.006521 8 H 0.365179 0.595704 -0.036460 -0.011855 0.003803 -0.000182 9 H 0.357827 -0.036460 0.602826 0.003781 -0.007291 -0.000126 10 H -0.029272 -0.011855 0.003781 0.597873 -0.037770 -0.003099 11 H -0.028365 0.003803 -0.007291 -0.037770 0.604176 0.000991 12 H 0.006521 -0.000182 -0.000126 -0.003099 0.000991 0.632270 13 H 0.000135 0.000017 -0.000004 -0.000204 0.000189 -0.003780 14 H -0.000315 0.000025 -0.000109 0.000136 0.006238 0.000628 15 O 0.002164 -0.000065 0.000081 0.000003 -0.000005 -0.000103 16 H -0.000275 0.000006 -0.000020 -0.000001 0.000000 0.000003 17 H -0.007492 0.000201 0.009311 0.000007 -0.000075 -0.000191 18 C -0.050786 -0.004678 0.000121 -0.000127 -0.000117 -0.000221 19 H 0.005058 -0.000002 -0.000158 0.000004 0.000004 0.000001 20 H -0.005128 0.004395 -0.000223 -0.000025 0.000002 0.000002 21 H -0.004612 -0.000125 0.002516 0.000002 -0.000006 0.000003 22 C -0.010013 0.000790 0.000304 0.000854 0.000297 -0.001747 23 H -0.000337 0.000197 -0.000013 -0.000050 -0.000002 -0.000091 24 H 0.000160 -0.000041 -0.000001 0.000292 -0.000014 0.002504 25 H 0.002703 0.002083 -0.000055 0.002003 -0.000050 -0.000112 26 C 0.006364 -0.000050 -0.000159 -0.000014 -0.000153 -0.001813 27 H -0.000153 0.000001 0.000004 -0.000005 -0.000001 0.002740 28 H -0.000020 -0.000002 -0.000001 0.000000 0.000003 -0.000088 29 H 0.000123 0.000002 0.000000 -0.000000 0.000001 -0.000349 13 14 15 16 17 18 1 C -0.001831 0.005482 0.000431 -0.000010 0.007450 -0.044605 2 C -0.001095 0.003350 -0.045037 0.006992 -0.050901 0.370991 3 C -0.028187 -0.023076 0.222142 -0.020086 0.363049 -0.053332 4 C 0.350920 0.345662 -0.043185 -0.004075 -0.055669 0.008342 5 C -0.023567 -0.028582 0.001392 -0.000092 0.003483 0.004553 6 C 0.004819 -0.009017 0.000017 0.000007 0.000279 0.006648 7 C 0.000135 -0.000315 0.002164 -0.000275 -0.007492 -0.050786 8 H 0.000017 0.000025 -0.000065 0.000006 0.000201 -0.004678 9 H -0.000004 -0.000109 0.000081 -0.000020 0.009311 0.000121 10 H -0.000204 0.000136 0.000003 -0.000001 0.000007 -0.000127 11 H 0.000189 0.006238 -0.000005 0.000000 -0.000075 -0.000117 12 H -0.003780 0.000628 -0.000103 0.000003 -0.000191 -0.000221 13 H 0.589149 -0.034590 -0.002441 0.003043 0.004451 -0.000198 14 H -0.034590 0.608416 0.002476 0.000328 -0.005108 -0.000155 15 O -0.002441 0.002476 8.292901 0.227000 -0.041363 0.000872 16 H 0.003043 0.000328 0.227000 0.404285 -0.004636 0.000014 17 H 0.004451 -0.005108 -0.041363 -0.004636 0.668236 -0.002370 18 C -0.000198 -0.000155 0.000872 0.000014 -0.002370 5.143278 19 H -0.000009 -0.000003 0.007097 -0.000295 0.000135 0.368278 20 H 0.000005 0.000003 0.000178 0.000002 -0.000170 0.363114 21 H 0.000003 -0.000004 -0.000047 -0.000065 0.002590 0.365409 22 C -0.000041 -0.000150 -0.000057 0.000007 -0.000222 -0.002989 23 H -0.000001 0.000004 -0.000001 0.000000 -0.000002 0.001700 24 H -0.000003 -0.000001 0.000000 -0.000000 0.000004 0.000010 25 H -0.000002 -0.000001 0.000000 -0.000000 0.000001 -0.000132 26 C -0.000197 0.000215 -0.010534 0.000240 -0.000067 -0.002362 27 H 0.000635 -0.000020 0.000299 -0.000019 0.000015 -0.000044 28 H -0.000068 0.000000 0.000052 0.000003 -0.000005 0.001865 29 H 0.003265 0.000038 0.019581 -0.000192 0.000412 -0.000382 19 20 21 22 23 24 1 C -0.004751 -0.006384 0.004923 0.376248 -0.028133 -0.029448 2 C -0.023611 -0.027784 -0.027505 -0.045595 -0.005691 0.004909 3 C -0.007204 0.005282 -0.003821 0.005393 -0.000008 -0.000134 4 C 0.000171 -0.000164 -0.000117 0.005871 -0.000187 -0.000028 5 C 0.000167 0.000247 -0.000160 -0.050264 0.005129 -0.004415 6 C -0.000214 -0.000032 -0.000059 -0.005974 0.000090 -0.000509 7 C 0.005058 -0.005128 -0.004612 -0.010013 -0.000337 0.000160 8 H -0.000002 0.004395 -0.000125 0.000790 0.000197 -0.000041 9 H -0.000158 -0.000223 0.002516 0.000304 -0.000013 -0.000001 10 H 0.000004 -0.000025 0.000002 0.000854 -0.000050 0.000292 11 H 0.000004 0.000002 -0.000006 0.000297 -0.000002 -0.000014 12 H 0.000001 0.000002 0.000003 -0.001747 -0.000091 0.002504 13 H -0.000009 0.000005 0.000003 -0.000041 -0.000001 -0.000003 14 H -0.000003 0.000003 -0.000004 -0.000150 0.000004 -0.000001 15 O 0.007097 0.000178 -0.000047 -0.000057 -0.000001 0.000000 16 H -0.000295 0.000002 -0.000065 0.000007 0.000000 -0.000000 17 H 0.000135 -0.000170 0.002590 -0.000222 -0.000002 0.000004 18 C 0.368278 0.363114 0.365409 -0.002989 0.001700 0.000010 19 H 0.545295 -0.030639 -0.029412 -0.000230 0.000118 -0.000009 20 H -0.030639 0.591244 -0.033157 0.002010 0.002654 -0.000068 21 H -0.029412 -0.033157 0.586723 -0.000040 -0.000087 0.000002 22 C -0.000230 0.002010 -0.000040 5.169883 0.366736 0.366693 23 H 0.000118 0.002654 -0.000087 0.366736 0.578815 -0.032293 24 H -0.000009 -0.000068 0.000002 0.366693 -0.032293 0.584482 25 H 0.000015 0.000101 -0.000015 0.364978 -0.030987 -0.031048 26 C 0.002124 -0.000251 -0.000031 -0.070039 -0.005175 -0.004431 27 H -0.000048 -0.000015 0.000002 -0.005297 -0.000317 0.004704 28 H 0.001546 0.000093 -0.000057 -0.005872 0.005092 -0.000354 29 H 0.000293 0.000007 -0.000007 0.005090 -0.000011 0.000017 25 26 27 28 29 1 C -0.027224 0.380978 -0.030992 -0.028939 -0.023138 2 C -0.005864 -0.044544 0.004665 -0.005173 -0.006684 3 C 0.000090 -0.007030 0.000147 -0.000255 -0.001643 4 C 0.000042 -0.000825 -0.000993 -0.000028 -0.000222 5 C -0.006052 -0.050199 -0.005183 0.005071 -0.004275 6 C 0.002321 0.005243 0.000013 -0.000183 0.000004 7 C 0.002703 0.006364 -0.000153 -0.000020 0.000123 8 H 0.002083 -0.000050 0.000001 -0.000002 0.000002 9 H -0.000055 -0.000159 0.000004 -0.000001 0.000000 10 H 0.002003 -0.000014 -0.000005 0.000000 -0.000000 11 H -0.000050 -0.000153 -0.000001 0.000003 0.000001 12 H -0.000112 -0.001813 0.002740 -0.000088 -0.000349 13 H -0.000002 -0.000197 0.000635 -0.000068 0.003265 14 H -0.000001 0.000215 -0.000020 0.000000 0.000038 15 O 0.000000 -0.010534 0.000299 0.000052 0.019581 16 H -0.000000 0.000240 -0.000019 0.000003 -0.000192 17 H 0.000001 -0.000067 0.000015 -0.000005 0.000412 18 C -0.000132 -0.002362 -0.000044 0.001865 -0.000382 19 H 0.000015 0.002124 -0.000048 0.001546 0.000293 20 H 0.000101 -0.000251 -0.000015 0.000093 0.000007 21 H -0.000015 -0.000031 0.000002 -0.000057 -0.000007 22 C 0.364978 -0.070039 -0.005297 -0.005872 0.005090 23 H -0.030987 -0.005175 -0.000317 0.005092 -0.000011 24 H -0.031048 -0.004431 0.004704 -0.000354 0.000017 25 H 0.579726 0.005779 -0.000050 0.000034 -0.000185 26 C 0.005779 5.180183 0.359003 0.367486 0.359102 27 H -0.000050 0.359003 0.603521 -0.033873 -0.027057 28 H 0.000034 0.367486 -0.033873 0.583672 -0.027870 29 H -0.000185 0.359102 -0.027057 -0.027870 0.535160 Mulliken charges: 1 1 C 0.096437 2 C 0.082118 3 C 0.136403 4 C -0.305916 5 C -0.098419 6 C -0.279827 7 C -0.293901 8 H 0.139079 9 H 0.129623 10 H 0.137696 11 H 0.128718 12 H 0.108791 13 H 0.139585 14 H 0.128131 15 O -0.633848 16 H 0.387837 17 H 0.108648 18 C -0.472697 19 H 0.166278 20 H 0.134702 21 H 0.137153 22 C -0.466622 23 H 0.142849 24 H 0.139018 25 H 0.141900 26 C -0.468845 27 H 0.128318 28 H 0.137869 29 H 0.168922 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.096437 2 C 0.082118 3 C 0.245051 4 C -0.038199 5 C 0.010372 6 C -0.013413 7 C -0.025199 15 O -0.246011 18 C -0.034564 22 C -0.042855 26 C -0.033737 Electronic spatial extent (au): = 1531.0895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1989 Y= 1.4071 Z= -0.2586 Tot= 1.4445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0400 YY= -69.7212 ZZ= -69.6387 XY= -4.1324 XZ= 1.6037 YZ= -0.4892 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7600 YY= -0.9212 ZZ= -0.8388 XY= -4.1324 XZ= 1.6037 YZ= -0.4892 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.2452 YYY= -0.0727 ZZZ= -2.1550 XYY= -5.8800 XXY= 11.4842 XXZ= -7.0624 XZZ= -4.6956 YZZ= 1.0077 YYZ= 0.8247 XYZ= 0.5690 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -718.8710 YYYY= -667.2732 ZZZZ= -586.8474 XXXY= -28.3041 XXXZ= 29.2888 YYYX= -1.1371 YYYZ= -1.3540 ZZZX= 0.2326 ZZZY= 0.0241 XXYY= -247.0015 XXZZ= -221.6000 YYZZ= -216.0207 XXYZ= -3.8564 YYXZ= 0.6324 ZZXY= -3.9647 N-N= 7.152444877175D+02 E-N=-2.514189520005D+03 KE= 4.626326534332D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C10H18O1\BESSELMAN\24-Dec-2020 \0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\C10H18O isoborneol\\0,1\C \C,1,1.578372091\C,2,1.556635135,1,103.0098954\C,3,1.561861753,2,103.3 363944,1,-32.30703511,0\C,1,1.560717203,2,93.12029771,3,53.0896642,0\C ,5,1.547242314,1,102.9434777,2,55.69421168,0\C,6,1.560238983,5,102.587 0154,1,-35.86866645,0\H,7,1.094876,6,111.669381,5,119.3479973,0\H,7,1. 096172509,6,112.7118394,5,-120.7599645,0\H,6,1.094570527,5,111.7607487 ,1,83.92011053,0\H,6,1.095730328,5,111.5407373,1,-156.6172185,0\H,5,1. 095469344,1,115.416758,2,-179.405775,0\H,4,1.094965441,3,109.5399388,2 ,116.4431299,0\H,4,1.096359426,3,112.7116935,2,-123.9235196,0\O,3,1.43 0092621,2,110.7200829,1,89.76121774,0\H,15,0.969786346,3,107.2499826,2 ,179.9681654,0\H,3,1.100617858,2,109.362786,1,-150.9850541,0\C,2,1.522 817586,1,118.1329788,5,-179.996092,0\H,18,1.093496279,2,111.4530154,1, -62.70350145,0\H,18,1.096640754,2,110.9676859,1,58.43930598,0\H,18,1.0 97331694,2,110.8364307,1,177.7825453,0\C,1,1.541445006,2,114.249796,3, 170.7781244,0\H,22,1.096554347,1,110.5053502,2,68.74482221,0\H,22,1.09 7236879,1,109.9121478,2,-173.3302112,0\H,22,1.09254769,1,114.2698244,2 ,-52.55993321,0\C,1,1.541063117,2,115.1882105,3,-65.47717704,0\H,26,1. 097892969,1,109.9585226,2,168.9328414,0\H,26,1.096857351,1,110.2187366 ,2,-73.19801052,0\H,26,1.089401336,1,113.5354399,2,46.77990448,0\\Vers ion=ES64L-G16RevC.01\State=1-A\HF=-467.1145685\RMSD=5.433e-09\Dipole=0 .388077,-0.4057519,0.0878517\Quadrupole=3.2520191,-2.7799492,-0.472069 9,0.2037581,1.6129946,-0.6097213\PG=C01 [X(C10H18O1)]\\@ The archive entry for this job was punched. THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 8 minutes 34.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 48.7 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 17:05:18 2020.