Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/263323/Gau-2841.inp" -scrdir="/scratch/webmo-13362/263323/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2842. 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. 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 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 28-Apr-2018 ****************************************** %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; ------------------------- axial 4-tBu-cyclohexanone ------------------------- 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 6 B7 1 A6 2 D5 0 C 8 B8 6 A7 1 D6 0 H 9 B9 8 A8 6 D7 0 H 9 B10 8 A9 6 D8 0 H 9 B11 8 A10 6 D9 0 C 8 B12 6 A11 1 D10 0 H 13 B13 8 A12 6 D11 0 H 13 B14 8 A13 6 D12 0 H 13 B15 8 A14 6 D13 0 C 8 B16 6 A15 1 D14 0 H 17 B17 8 A16 6 D15 0 H 17 B18 8 A17 6 D16 0 H 17 B19 8 A18 6 D17 0 H 5 B20 6 A19 1 D18 0 H 5 B21 6 A20 1 D19 0 H 4 B22 3 A21 2 D20 0 H 4 B23 3 A22 2 D21 0 O 3 B24 2 A23 1 D22 0 H 2 B25 1 A24 6 D23 0 H 2 B26 1 A25 6 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.54073 B2 1.51241 B3 1.51194 B4 1.53392 B5 1.54029 B6 1.0962 B7 1.56318 B8 1.53633 B9 1.09241 B10 1.09257 B11 1.09212 B12 1.53209 B13 1.09244 B14 1.0933 B15 1.09234 B16 1.53437 B17 1.09059 B18 1.09288 B19 1.09193 B20 1.09535 B21 1.08973 B22 1.09445 B23 1.08968 B24 1.20603 B25 1.09314 B26 1.08977 B27 1.09394 B28 1.09246 A1 113.01323 A2 115.32013 A3 109.73268 A4 115.29408 A5 106.02061 A6 114.89059 A7 107.6624 A8 110.46204 A9 110.91672 A10 111.64677 A11 110.50859 A12 111.86073 A13 111.26887 A14 109.92324 A15 114.97798 A16 112.92646 A17 109.15371 A18 111.58594 A19 107.21059 A20 111.18911 A21 108.63411 A22 108.32902 A23 122.31197 A24 110.48462 A25 111.02775 A26 107.45556 A27 109.09704 D1 46.84429 D2 -51.25871 D3 -45.76035 D4 161.0071 D5 -84.9347 D6 -77.01959 D7 177.17226 D8 -63.12112 D9 57.42177 D10 165.55132 D11 -70.50074 D12 50.66315 D13 170.02948 D14 42.42475 D15 58.93861 D16 178.1674 D17 -63.61542 D18 64.5164 D19 179.91788 D20 69.47015 D21 -173.45039 D22 -132.43274 D23 73.34426 D24 -167.39542 D25 74.23726 D26 -171.22227 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 1.540730 3 6 0 1.392043 0.000000 2.131997 4 6 0 2.352650 0.996995 1.524392 5 6 0 2.354445 0.850128 -0.002478 6 6 0 0.971578 0.997713 -0.658113 7 1 0 1.111100 0.649485 -1.688122 8 6 0 0.411981 2.447609 -0.826028 9 6 0 -0.551947 2.439588 -2.022311 10 1 0 -1.009680 3.423155 -2.150525 11 1 0 -0.024993 2.189560 -2.946174 12 1 0 -1.357407 1.714799 -1.885815 13 6 0 1.545879 3.426835 -1.146495 14 1 0 2.197881 3.590116 -0.285305 15 1 0 2.159550 3.065281 -1.975941 16 1 0 1.130970 4.395254 -1.434973 17 6 0 -0.366462 2.985592 0.381823 18 1 0 0.228991 3.008126 1.295236 19 1 0 -0.684052 4.010849 0.175998 20 1 0 -1.269155 2.400988 0.570750 21 1 0 2.718800 -0.155785 -0.237374 22 1 0 3.074409 1.539998 -0.442059 23 1 0 2.036849 2.005358 1.809518 24 1 0 3.341489 0.821646 1.947301 25 8 0 1.716531 -0.752295 3.017016 26 1 0 -0.498089 0.894720 1.923282 27 1 0 -0.533530 -0.866053 1.931763 28 1 0 0.283490 -1.004323 -0.328145 29 1 0 -1.020244 0.157536 -0.357418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540730 0.000000 3 C 2.546212 1.512409 0.000000 4 C 2.975354 2.555236 1.511935 0.000000 5 C 2.503225 2.940684 2.490967 1.533918 0.000000 6 C 1.540294 2.602749 2.992814 2.582768 1.537518 7 H 2.122765 3.475897 3.885108 3.461568 2.104177 8 C 2.615883 3.429586 3.962477 3.375641 2.646384 9 C 3.216516 4.353332 5.195090 4.805919 3.879849 10 H 4.166798 5.134473 5.985504 5.540445 4.748886 11 H 3.670796 4.992706 5.708764 5.202054 4.015116 12 H 2.887800 4.065009 5.161668 5.090116 4.251172 13 C 3.930317 4.621052 4.745037 3.699816 2.932913 14 H 4.219125 4.588466 4.402460 3.165949 2.758993 15 H 4.238390 5.140679 5.182680 4.070311 2.973121 16 H 4.759884 5.426984 5.666541 4.668887 4.014580 17 C 3.032135 3.223526 3.881908 3.557183 3.480120 18 H 3.283123 3.026802 3.331919 2.933784 3.295235 19 H 4.072569 4.291542 4.921688 4.485871 4.387993 20 H 2.775114 2.883810 3.909502 3.999763 3.982994 21 H 2.733585 3.252353 2.720013 2.137005 1.095350 22 H 3.466843 3.969262 3.439144 2.163959 1.089725 23 H 3.382983 2.870969 2.131016 1.094451 2.172269 24 H 3.953813 3.464961 2.123572 1.089680 2.185567 25 O 3.551734 2.385759 1.206026 2.385915 3.477360 26 H 2.178906 1.093143 2.101591 2.880328 3.442018 27 H 2.183211 1.089774 2.120842 3.459326 3.876463 28 H 1.093942 2.140497 2.879211 3.423243 2.798911 29 H 1.092458 2.160714 3.470034 3.952508 3.463264 6 7 8 9 10 6 C 0.000000 7 H 1.096197 0.000000 8 C 1.563184 2.113108 0.000000 9 C 2.502232 2.466146 1.536331 0.000000 10 H 3.469214 3.522041 2.174190 1.092411 0.000000 11 H 2.765660 2.290248 2.180036 1.092574 1.767603 12 H 2.728669 2.695831 2.188811 1.092116 1.763368 13 C 2.543418 2.862877 1.532092 2.478423 2.745718 14 H 2.891948 3.434574 2.187954 3.449994 3.714212 15 H 2.724480 2.649181 2.181242 2.783138 3.194146 16 H 3.488868 3.754366 2.163580 2.646092 2.457514 17 C 2.612180 3.453297 1.534374 2.472324 2.649147 18 H 2.899788 3.904066 2.201687 3.455317 3.685082 19 H 3.537774 4.242203 2.156169 2.705342 2.421597 20 H 2.915505 3.719662 2.186180 2.690696 2.918474 21 H 2.135501 2.310374 3.527831 4.540897 5.510946 22 H 2.182351 2.490034 2.838964 4.056713 4.810917 23 H 2.870428 3.863792 3.127601 4.644710 5.193595 24 H 3.526424 4.268557 4.349382 5.790889 6.518643 25 O 4.138122 4.946702 5.168193 6.381922 7.181232 26 H 2.972226 3.961296 3.286092 4.237596 4.821889 27 H 3.527950 4.255024 4.413588 5.153863 5.940463 28 H 2.142543 2.295551 3.490019 3.927935 4.959427 29 H 2.182583 2.560355 2.741405 2.863377 3.725535 11 12 13 14 15 11 H 0.000000 12 H 1.767792 0.000000 13 C 2.690229 3.450613 0.000000 14 H 3.739379 4.326491 1.092436 0.000000 15 H 2.545676 3.768410 1.093295 1.770642 0.000000 16 H 2.912914 3.685121 1.092338 1.763032 1.766196 17 C 3.438871 2.781918 2.487468 2.717787 3.456319 18 H 4.327138 3.782650 2.805631 2.591014 3.798806 19 H 3.674155 3.158532 2.657565 2.948789 3.689311 20 H 3.736496 2.552128 3.453362 3.763934 4.322377 21 H 4.512942 4.778274 3.877810 3.782252 3.702789 22 H 4.037180 4.664331 2.528397 2.235142 2.348670 23 H 5.186688 5.026021 3.316574 2.631668 3.932963 24 H 6.095120 6.129447 4.425246 3.735879 4.671478 25 O 6.873649 6.290739 5.901616 5.476637 6.300776 26 H 5.060834 3.990010 4.473583 4.405823 5.194066 27 H 5.778378 4.681183 5.677015 5.677450 6.162647 28 H 4.141271 3.537301 4.679581 4.977509 4.774569 29 H 3.438212 2.207882 4.230360 4.705756 4.602792 16 17 18 19 20 16 H 0.000000 17 C 2.744120 0.000000 18 H 3.192449 1.090594 0.000000 19 H 2.457092 1.092877 1.758350 0.000000 20 H 3.709531 1.091930 1.771423 1.757791 0.000000 21 H 4.966629 4.446403 4.307944 5.395472 4.805616 22 H 3.593789 3.822057 3.642802 4.540169 4.542427 23 H 4.130247 2.962276 2.130348 3.754156 3.552567 24 H 5.394149 4.569714 3.859213 5.432634 5.064312 25 O 6.830838 5.025425 4.395232 6.043320 4.984148 26 H 5.117172 2.600994 2.321546 3.577408 2.166271 27 H 6.464272 4.155165 3.999483 5.185512 3.614838 28 H 5.576622 4.104378 4.328751 5.132470 3.849008 29 H 4.873100 2.995298 3.523879 3.904559 2.440601 21 22 23 24 25 21 H 0.000000 22 H 1.744716 0.000000 23 H 3.053746 2.522438 0.000000 24 H 2.473039 2.509264 1.766987 0.000000 25 O 3.457083 4.366193 3.027425 2.502413 0.000000 26 H 4.015018 4.332894 2.769905 3.840349 2.968746 27 H 3.973322 4.943818 3.855748 4.226623 2.500698 28 H 2.580502 3.778330 4.086815 4.226486 3.647908 29 H 3.754069 4.322564 4.178024 4.977700 4.438979 26 27 28 29 26 H 0.000000 27 H 1.761149 0.000000 28 H 3.047319 2.407037 0.000000 29 H 2.453096 2.554403 1.746567 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 0.382480 -1.279804 -0.840835 2 6 0 1.501749 -1.282589 0.217975 3 6 0 2.288657 0.008587 0.249913 4 6 0 1.458334 1.272115 0.246814 5 6 0 0.443217 1.221935 -0.902065 6 6 0 -0.482176 -0.005734 -0.881110 7 1 0 -0.972629 -0.003826 -1.861467 8 6 0 -1.672074 0.014174 0.132443 9 6 0 -2.783475 -0.881468 -0.435824 10 1 0 -3.621115 -0.940456 0.262919 11 1 0 -3.159951 -0.483585 -1.381167 12 1 0 -2.429080 -1.898912 -0.614509 13 6 0 -2.237989 1.431443 0.268071 14 1 0 -1.549070 2.095855 0.794725 15 1 0 -2.452519 1.868190 -0.710971 16 1 0 -3.171402 1.406867 0.834939 17 6 0 -1.337419 -0.510618 1.534906 18 1 0 -0.535360 0.048873 2.017676 19 1 0 -2.222036 -0.423869 2.170757 20 1 0 -1.059260 -1.566297 1.513005 21 1 0 1.007345 1.186587 -1.840309 22 1 0 -0.131046 2.147577 -0.932235 23 1 0 0.941599 1.353356 1.208171 24 1 0 2.131201 2.124102 0.153164 25 8 0 3.494446 0.028503 0.263163 26 1 0 1.081433 -1.412997 1.218620 27 1 0 2.200916 -2.100581 0.045746 28 1 0 0.857093 -1.389460 -1.820339 29 1 0 -0.239519 -2.167686 -0.705753 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0290730 0.7372184 0.6738878 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 427 symmetry adapted cartesian basis functions of A symmetry. There are 405 symmetry adapted basis functions of A symmetry. 405 basis functions, 606 primitive gaussians, 427 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 676.9629748177 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. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 405 RedAO= T EigKep= 4.31D-06 NBF= 405 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 405 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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(RM062X) = -467.056053642 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 405 NBasis= 405 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 405 NOA= 43 NOB= 43 NVA= 362 NVB= 362 **** Warning!!: The largest alpha MO coefficient is 0.10455937D+03 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 5.19D-13 3.33D-08 XBig12= 2.15D+01 9.93D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.19D-13 3.33D-08 XBig12= 2.68D-01 3.43D-01. 3 vectors produced by pass 2 Test12= 5.19D-13 3.33D-08 XBig12= 9.70D-03 3.68D-02. 3 vectors produced by pass 3 Test12= 5.19D-13 3.33D-08 XBig12= 1.32D-04 2.22D-03. 3 vectors produced by pass 4 Test12= 5.19D-13 3.33D-08 XBig12= 1.76D-06 2.51D-04. 3 vectors produced by pass 5 Test12= 5.19D-13 3.33D-08 XBig12= 2.67D-08 2.73D-05. 3 vectors produced by pass 6 Test12= 5.19D-13 3.33D-08 XBig12= 1.77D-10 2.45D-06. 2 vectors produced by pass 7 Test12= 5.19D-13 3.33D-08 XBig12= 9.46D-13 1.28D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 = 156.6027 Anisotropy = 25.1892 XX= 151.7636 YX= -16.2152 ZX= 8.5779 XY= -8.5153 YY= 165.7718 ZY= 0.8067 XZ= 6.4297 YZ= 1.3575 ZZ= 152.2727 Eigenvalues: 140.3324 156.0802 173.3955 2 C Isotropic = 143.2934 Anisotropy = 39.7002 XX= 130.0082 YX= 16.4665 ZX= 3.0406 XY= 4.6950 YY= 166.6366 ZY= 3.3105 XZ= -0.9199 YZ= 2.8236 ZZ= 133.2355 Eigenvalues: 127.1623 132.9577 169.7603 3 C Isotropic = -48.2751 Anisotropy = 235.4568 XX= -115.2827 YX= 1.4187 ZX= -2.9827 XY= 0.1746 YY= -138.0340 ZY= -5.9479 XZ= 8.8684 YZ= -6.8724 ZZ= 108.4915 Eigenvalues: -138.2338 -115.2875 108.6961 4 C Isotropic = 143.8904 Anisotropy = 40.4078 XX= 130.6344 YX= -16.4456 ZX= 3.3331 XY= -3.4256 YY= 168.0992 ZY= -2.7517 XZ= -1.7746 YZ= -3.3031 ZZ= 132.9375 Eigenvalues: 128.1625 132.6797 170.8289 5 C Isotropic = 155.2116 Anisotropy = 27.9395 XX= 153.9824 YX= 19.9316 ZX= 4.7686 XY= 8.9401 YY= 162.9146 ZY= 0.0962 XZ= 6.2247 YZ= -1.7380 ZZ= 148.7376 Eigenvalues: 140.3796 151.4172 173.8379 6 C Isotropic = 143.7298 Anisotropy = 30.0542 XX= 150.0654 YX= 0.2280 ZX= -14.7868 XY= 0.7897 YY= 127.0211 ZY= 2.0846 XZ= -8.1798 YZ= 1.1351 ZZ= 154.1029 Eigenvalues: 126.8493 140.5741 163.7659 7 H Isotropic = 30.8063 Anisotropy = 6.2841 XX= 30.6205 YX= 0.9476 ZX= 0.2039 XY= 0.9450 YY= 27.0706 ZY= -0.1111 XZ= 1.9551 YZ= -0.1466 ZZ= 34.7280 Eigenvalues: 26.8146 30.6087 34.9958 8 C Isotropic = 148.2705 Anisotropy = 14.6397 XX= 154.7659 YX= -5.5581 ZX= -5.3739 XY= -1.9436 YY= 142.4951 ZY= 0.2523 XZ= -4.2162 YZ= 1.1496 ZZ= 147.5504 Eigenvalues: 141.3546 145.4265 158.0302 9 C Isotropic = 151.6794 Anisotropy = 54.4223 XX= 160.7941 YX= 25.1970 ZX= 15.1109 XY= 29.0364 YY= 141.7501 ZY= 8.8702 XZ= 12.3917 YZ= 10.3998 ZZ= 152.4939 Eigenvalues: 122.5318 144.5453 187.9609 10 H Isotropic = 31.2595 Anisotropy = 9.4077 XX= 35.8719 YX= 2.5856 ZX= -2.5232 XY= 3.4886 YY= 28.6567 ZY= -0.7741 XZ= -1.7409 YZ= 0.0046 ZZ= 29.2498 Eigenvalues: 27.4456 28.8015 37.5312 11 H Isotropic = 31.3755 Anisotropy = 9.4165 XX= 32.3167 YX= 0.2503 ZX= 4.9158 XY= 0.9132 YY= 28.3552 ZY= 0.9623 XZ= 4.4961 YZ= -0.6478 ZZ= 33.4544 Eigenvalues: 27.8937 28.5796 37.6531 12 H Isotropic = 30.6440 Anisotropy = 7.7237 XX= 30.3697 YX= 2.4367 ZX= 0.5341 XY= 0.7872 YY= 34.4636 ZY= 2.1343 XZ= 0.5462 YZ= 2.9664 ZZ= 27.0989 Eigenvalues: 26.3016 29.8373 35.7932 13 C Isotropic = 155.5471 Anisotropy = 38.0281 XX= 146.0650 YX= -15.2911 ZX= -2.0389 XY= -10.4387 YY= 176.1462 ZY= -4.0761 XZ= -1.3100 YZ= 2.3467 ZZ= 144.4300 Eigenvalues: 140.4372 145.3049 180.8991 14 H Isotropic = 30.8132 Anisotropy = 7.8937 XX= 29.8807 YX= 0.8875 ZX= -0.2837 XY= 1.6225 YY= 34.4136 ZY= 3.4760 XZ= 0.3544 YZ= 3.1923 ZZ= 28.1453 Eigenvalues: 26.6336 29.7304 36.0757 15 H Isotropic = 31.1649 Anisotropy = 9.0736 XX= 30.1475 YX= -2.7748 ZX= 1.6920 XY= -2.8564 YY= 32.7751 ZY= -4.3336 XZ= 1.5509 YZ= -3.4950 ZZ= 30.5720 Eigenvalues: 27.4886 28.7921 37.2139 16 H Isotropic = 31.1489 Anisotropy = 9.1557 XX= 34.0739 YX= -2.5701 ZX= -3.4490 XY= -3.0308 YY= 30.3807 ZY= 1.5619 XZ= -3.4022 YZ= 1.3751 ZZ= 28.9921 Eigenvalues: 27.2665 28.9275 37.2527 17 C Isotropic = 155.9845 Anisotropy = 35.0852 XX= 148.6823 YX= -1.4142 ZX= 7.8552 XY= -4.0803 YY= 147.4543 ZY= -10.0218 XZ= 11.0734 YZ= -12.5283 ZZ= 171.8169 Eigenvalues: 142.7731 145.8058 179.3746 18 H Isotropic = 30.7960 Anisotropy = 7.2088 XX= 31.5088 YX= 1.9076 ZX= 2.7354 XY= 1.4895 YY= 27.3849 ZY= 0.2392 XZ= 2.3864 YZ= 1.5323 ZZ= 33.4942 Eigenvalues: 26.7752 30.0108 35.6018 19 H Isotropic = 31.0927 Anisotropy = 9.1954 XX= 30.9588 YX= -0.0774 ZX= -3.3727 XY= 0.3442 YY= 27.5974 ZY= -1.3951 XZ= -4.2466 YZ= -1.1040 ZZ= 34.7220 Eigenvalues: 27.2455 28.8097 37.2230 20 H Isotropic = 30.7871 Anisotropy = 7.4216 XX= 29.0222 YX= -2.3735 ZX= -0.2076 XY= -1.7141 YY= 33.0553 ZY= -2.6435 XZ= -0.3969 YZ= -4.2297 ZZ= 30.2837 Eigenvalues: 26.9079 29.7186 35.7348 21 H Isotropic = 30.3858 Anisotropy = 9.7585 XX= 29.5286 YX= 3.0369 ZX= -3.1247 XY= 2.7689 YY= 27.5906 ZY= -2.5900 XZ= -2.5734 YZ= -2.7214 ZZ= 34.0381 Eigenvalues: 25.4603 28.8056 36.8914 22 H Isotropic = 29.7356 Anisotropy = 6.5804 XX= 30.3236 YX= 0.5851 ZX= -0.2634 XY= -1.7927 YY= 33.1467 ZY= -2.3266 XZ= 0.0911 YZ= -3.1328 ZZ= 25.7365 Eigenvalues: 24.8261 30.2581 34.1225 23 H Isotropic = 29.5803 Anisotropy = 5.0757 XX= 29.8600 YX= 3.5201 ZX= 1.7989 XY= 1.5627 YY= 27.6681 ZY= 1.9626 XZ= -1.0200 YZ= 2.0791 ZZ= 31.2127 Eigenvalues: 25.5848 30.1919 32.9641 24 H Isotropic = 29.7987 Anisotropy = 8.4316 XX= 31.7761 YX= 1.7870 ZX= 1.6803 XY= 5.6967 YY= 31.1194 ZY= 0.4033 XZ= 1.4906 YZ= 0.2222 ZZ= 26.5006 Eigenvalues: 25.9013 28.0749 35.4198 25 O Isotropic = -436.6631 Anisotropy = 1119.8166 XX= -1116.7328 YX= -6.3301 ZX= -12.1649 XY= -4.3891 YY= -502.5306 ZY= -21.6253 XZ= 11.0950 YZ= -22.7897 ZZ= 309.2741 Eigenvalues: -1116.7800 -503.0906 309.8812 26 H Isotropic = 29.6491 Anisotropy = 4.6899 XX= 31.1103 YX= -3.4709 ZX= 1.4393 XY= -1.1766 YY= 27.0272 ZY= -2.0982 XZ= -1.3878 YZ= -2.2690 ZZ= 30.8098 Eigenvalues: 25.2547 30.9169 32.7758 27 H Isotropic = 29.7813 Anisotropy = 8.1927 XX= 32.2165 YX= -1.7872 ZX= 1.3145 XY= -5.5893 YY= 30.5115 ZY= 0.2164 XZ= 1.3797 YZ= 0.3071 ZZ= 26.6160 Eigenvalues: 25.8867 28.2141 35.2431 28 H Isotropic = 30.2670 Anisotropy = 10.0628 XX= 28.8959 YX= -3.2176 ZX= -1.7830 XY= -3.2817 YY= 27.7846 ZY= 3.4803 XZ= -2.0832 YZ= 3.6508 ZZ= 34.1206 Eigenvalues: 24.7441 29.0815 36.9756 29 H Isotropic = 29.8885 Anisotropy = 6.9662 XX= 30.3350 YX= -0.2545 ZX= 0.1713 XY= 1.9668 YY= 34.0036 ZY= 1.3878 XZ= 0.6570 YZ= 2.0479 ZZ= 25.3268 Eigenvalues: 24.9876 30.1452 34.5326 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.61092 -10.62187 -10.55597 -10.54760 -10.54480 Alpha occ. eigenvalues -- -10.54285 -10.54062 -10.53991 -10.53051 -10.52896 Alpha occ. eigenvalues -- -10.52763 -1.16631 -0.95726 -0.90607 -0.85663 Alpha occ. eigenvalues -- -0.82165 -0.78487 -0.78322 -0.71735 -0.69207 Alpha occ. eigenvalues -- -0.62706 -0.59689 -0.56173 -0.54648 -0.54122 Alpha occ. eigenvalues -- -0.51946 -0.51693 -0.50751 -0.49058 -0.48872 Alpha occ. eigenvalues -- -0.46473 -0.46044 -0.44644 -0.44200 -0.43624 Alpha occ. eigenvalues -- -0.42304 -0.42072 -0.41290 -0.39813 -0.37381 Alpha occ. eigenvalues -- -0.36701 -0.36268 -0.30985 Alpha virt. eigenvalues -- 0.00268 0.01633 0.02005 0.02244 0.03124 Alpha virt. eigenvalues -- 0.03693 0.04187 0.04405 0.04532 0.05029 Alpha virt. eigenvalues -- 0.07053 0.07133 0.07616 0.08063 0.08253 Alpha virt. eigenvalues -- 0.08365 0.08782 0.10215 0.11096 0.11285 Alpha virt. eigenvalues -- 0.11890 0.12502 0.12533 0.12647 0.13530 Alpha virt. eigenvalues -- 0.13879 0.14552 0.14640 0.15449 0.16190 Alpha virt. eigenvalues -- 0.16544 0.17572 0.17814 0.18183 0.18781 Alpha virt. eigenvalues -- 0.19023 0.19565 0.20007 0.20998 0.21468 Alpha virt. eigenvalues -- 0.21812 0.22791 0.23451 0.23585 0.24496 Alpha virt. eigenvalues -- 0.24506 0.25403 0.25802 0.26514 0.26620 Alpha virt. eigenvalues -- 0.27164 0.27629 0.27980 0.28314 0.28578 Alpha virt. eigenvalues -- 0.29405 0.29957 0.30862 0.31351 0.32309 Alpha virt. eigenvalues -- 0.33148 0.33724 0.34327 0.34746 0.35634 Alpha virt. eigenvalues -- 0.35931 0.36842 0.37360 0.37750 0.38239 Alpha virt. eigenvalues -- 0.40118 0.42231 0.42439 0.43249 0.45144 Alpha virt. eigenvalues -- 0.45881 0.46971 0.48074 0.48913 0.49701 Alpha virt. eigenvalues -- 0.51320 0.52634 0.53489 0.54573 0.55111 Alpha virt. eigenvalues -- 0.55727 0.56813 0.57553 0.58605 0.59731 Alpha virt. eigenvalues -- 0.60258 0.60685 0.61544 0.62415 0.64171 Alpha virt. eigenvalues -- 0.64837 0.65266 0.66235 0.66481 0.67343 Alpha virt. eigenvalues -- 0.68301 0.69392 0.69750 0.70395 0.70570 Alpha virt. eigenvalues -- 0.70860 0.71448 0.72067 0.72943 0.73206 Alpha virt. eigenvalues -- 0.73613 0.75352 0.75993 0.76450 0.77486 Alpha virt. eigenvalues -- 0.78382 0.79103 0.79753 0.80553 0.81642 Alpha virt. eigenvalues -- 0.82608 0.83632 0.83983 0.85249 0.86871 Alpha virt. eigenvalues -- 0.87587 0.90047 0.90859 0.93147 0.93729 Alpha virt. eigenvalues -- 0.94307 0.98065 0.99231 0.99639 1.01212 Alpha virt. eigenvalues -- 1.02660 1.04788 1.07836 1.07983 1.10253 Alpha virt. eigenvalues -- 1.10524 1.11488 1.14067 1.14334 1.15602 Alpha virt. eigenvalues -- 1.16541 1.19959 1.20741 1.21191 1.22862 Alpha virt. eigenvalues -- 1.23267 1.25269 1.25497 1.26647 1.27083 Alpha virt. eigenvalues -- 1.27891 1.29191 1.29657 1.31821 1.33090 Alpha virt. eigenvalues -- 1.34435 1.35752 1.36710 1.37389 1.38673 Alpha virt. eigenvalues -- 1.40053 1.40307 1.40936 1.42449 1.43506 Alpha virt. eigenvalues -- 1.44374 1.45397 1.47403 1.48060 1.49784 Alpha virt. eigenvalues -- 1.50612 1.53831 1.54574 1.55542 1.56090 Alpha virt. eigenvalues -- 1.58377 1.59373 1.61115 1.61361 1.62883 Alpha virt. eigenvalues -- 1.65727 1.66531 1.70707 1.75789 1.79305 Alpha virt. eigenvalues -- 1.80711 1.82871 1.83777 1.85761 1.87715 Alpha virt. eigenvalues -- 1.87985 1.90700 1.93362 1.94566 1.94699 Alpha virt. eigenvalues -- 1.96080 1.97780 2.00011 2.01735 2.03647 Alpha virt. eigenvalues -- 2.04548 2.06637 2.07947 2.11358 2.16025 Alpha virt. eigenvalues -- 2.17886 2.21468 2.23065 2.23874 2.24025 Alpha virt. eigenvalues -- 2.28034 2.28450 2.29042 2.30187 2.30694 Alpha virt. eigenvalues -- 2.32007 2.34246 2.36010 2.36119 2.36922 Alpha virt. eigenvalues -- 2.37938 2.39849 2.40955 2.41569 2.42106 Alpha virt. eigenvalues -- 2.43736 2.44389 2.45114 2.45725 2.46992 Alpha virt. eigenvalues -- 2.47658 2.50527 2.51246 2.52823 2.55975 Alpha virt. eigenvalues -- 2.58140 2.59498 2.61041 2.62416 2.65794 Alpha virt. eigenvalues -- 2.73304 2.74408 2.74919 2.79830 2.80589 Alpha virt. eigenvalues -- 2.83829 2.84027 2.85274 2.88171 2.88218 Alpha virt. eigenvalues -- 2.90257 2.91850 2.94532 2.97197 2.98336 Alpha virt. eigenvalues -- 2.98919 3.02726 3.04162 3.06803 3.08148 Alpha virt. eigenvalues -- 3.10043 3.12904 3.14844 3.23320 3.24593 Alpha virt. eigenvalues -- 3.26223 3.28574 3.30338 3.31753 3.32981 Alpha virt. eigenvalues -- 3.33202 3.34264 3.35677 3.38052 3.40277 Alpha virt. eigenvalues -- 3.41151 3.42790 3.44779 3.46101 3.47854 Alpha virt. eigenvalues -- 3.48679 3.51235 3.52635 3.54697 3.55744 Alpha virt. eigenvalues -- 3.58022 3.59561 3.60439 3.61985 3.62157 Alpha virt. eigenvalues -- 3.62810 3.64554 3.65223 3.67114 3.68330 Alpha virt. eigenvalues -- 3.69935 3.70163 3.71408 3.71955 3.73406 Alpha virt. eigenvalues -- 3.73874 3.75035 3.76308 3.78088 3.79047 Alpha virt. eigenvalues -- 3.80801 3.81511 3.83560 3.85394 3.89010 Alpha virt. eigenvalues -- 3.89949 3.94035 3.95243 3.96999 3.97788 Alpha virt. eigenvalues -- 4.08519 4.11167 4.11886 4.18279 4.23907 Alpha virt. eigenvalues -- 4.24218 4.24661 4.26164 4.27837 4.29614 Alpha virt. eigenvalues -- 4.30753 4.32562 4.34612 4.35636 4.40762 Alpha virt. eigenvalues -- 4.41955 4.44972 4.51720 4.54517 4.56793 Alpha virt. eigenvalues -- 4.57656 4.60282 4.63596 5.23886 5.49597 Alpha virt. eigenvalues -- 6.11842 6.85320 6.87576 7.07969 7.23875 Alpha virt. eigenvalues -- 7.25030 23.87105 23.98243 24.05351 24.08062 Alpha virt. eigenvalues -- 24.11021 24.13533 24.15701 24.16502 24.17331 Alpha virt. eigenvalues -- 24.21452 50.16043 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.007289 -0.000925 0.091297 -0.100500 0.237281 -0.497272 2 C -0.000925 5.359984 0.054349 0.003211 -0.079503 0.224458 3 C 0.091297 0.054349 5.447945 0.028503 0.111237 -0.296464 4 C -0.100500 0.003211 0.028503 5.403846 -0.096976 0.358719 5 C 0.237281 -0.079503 0.111237 -0.096976 6.431236 -1.266869 6 C -0.497272 0.224458 -0.296464 0.358719 -1.266869 8.282281 7 H 0.006676 0.001435 0.007401 -0.004722 0.041311 0.227878 8 C 0.119540 -0.076712 0.048216 -0.053164 0.564460 -1.240059 9 C -0.094032 0.029354 -0.023458 0.017578 -0.069764 0.073933 10 H 0.002850 -0.001093 -0.000322 0.000793 -0.001621 0.054713 11 H 0.009045 0.000139 -0.000234 -0.000491 0.011073 -0.085429 12 H -0.014828 0.000190 0.001734 -0.000851 -0.008104 0.016608 13 C -0.045274 -0.015141 0.009146 -0.032085 -0.125440 0.313759 14 H -0.007390 0.004182 -0.005545 -0.007776 0.050679 -0.097501 15 H 0.002313 -0.000480 0.002995 0.002838 -0.031708 0.022462 16 H 0.002944 -0.000832 -0.000277 0.001026 -0.005582 0.046937 17 C 0.023585 -0.004000 0.035389 -0.044609 0.042147 -0.213420 18 H -0.026334 0.003527 0.004399 -0.013092 -0.008732 0.052652 19 H 0.002175 0.004058 -0.003501 0.004383 -0.006230 0.041937 20 H 0.049524 -0.034661 0.002786 0.001483 0.002133 -0.060402 21 H -0.032171 0.015104 -0.024603 -0.039626 0.419782 0.033035 22 H 0.014453 -0.015171 0.019066 -0.028066 0.421774 -0.031396 23 H -0.020275 0.019175 -0.097466 0.461531 -0.049559 0.047753 24 H -0.003243 -0.005836 -0.016775 0.436404 -0.035696 -0.002621 25 O -0.045022 -0.038681 0.398791 -0.015134 -0.054273 0.028165 26 H -0.047115 0.484939 -0.102627 0.021175 -0.025351 0.065828 27 H -0.032691 0.423365 -0.014678 -0.006092 0.000597 -0.002446 28 H 0.467068 -0.035306 -0.019722 0.015374 -0.041828 -0.002855 29 H 0.378611 -0.024521 0.009912 -0.013691 0.019859 -0.063524 7 8 9 10 11 12 1 C 0.006676 0.119540 -0.094032 0.002850 0.009045 -0.014828 2 C 0.001435 -0.076712 0.029354 -0.001093 0.000139 0.000190 3 C 0.007401 0.048216 -0.023458 -0.000322 -0.000234 0.001734 4 C -0.004722 -0.053164 0.017578 0.000793 -0.000491 -0.000851 5 C 0.041311 0.564460 -0.069764 -0.001621 0.011073 -0.008104 6 C 0.227878 -1.240059 0.073933 0.054713 -0.085429 0.016608 7 H 0.565314 0.086093 -0.031774 0.000388 0.003481 -0.001474 8 C 0.086093 6.316754 0.074204 -0.042430 0.069179 0.007938 9 C -0.031774 0.074204 6.001949 0.424734 0.368955 0.350361 10 H 0.000388 -0.042430 0.424734 0.504739 -0.025201 -0.025626 11 H 0.003481 0.069179 0.368955 -0.025201 0.506957 -0.025320 12 H -0.001474 0.007938 0.350361 -0.025626 -0.025320 0.519045 13 C -0.035144 -0.135653 -0.310368 -0.038769 -0.035428 0.056641 14 H 0.000115 0.101601 0.042204 -0.000094 0.000059 -0.000363 15 H 0.001249 -0.026999 -0.030871 0.000255 0.001517 -0.000038 16 H -0.000252 -0.040532 -0.027010 0.000854 0.000059 0.000081 17 C 0.015283 0.096711 -0.301958 -0.015796 0.042386 -0.030953 18 H -0.000385 -0.032004 0.039103 0.000125 -0.000390 -0.000041 19 H -0.000199 -0.028662 -0.035504 0.000906 0.000097 0.000201 20 H -0.000042 0.059497 -0.008717 -0.000604 0.000065 0.000285 21 H -0.011663 -0.006713 0.002175 0.000010 0.000030 -0.000027 22 H -0.002095 -0.042591 -0.005505 0.000003 0.000081 0.000081 23 H -0.000519 0.030436 0.003360 0.000004 0.000005 0.000009 24 H -0.000002 -0.003722 -0.000681 -0.000001 0.000000 0.000000 25 O -0.000020 0.000091 0.000458 0.000001 0.000001 -0.000003 26 H -0.000328 -0.051020 0.003539 -0.000002 0.000009 0.000041 27 H -0.000004 0.000024 -0.000819 -0.000001 0.000000 0.000028 28 H -0.009229 -0.029672 0.008705 0.000006 0.000096 -0.000055 29 H -0.003329 0.108024 -0.035498 -0.000340 -0.000007 0.000058 13 14 15 16 17 18 1 C -0.045274 -0.007390 0.002313 0.002944 0.023585 -0.026334 2 C -0.015141 0.004182 -0.000480 -0.000832 -0.004000 0.003527 3 C 0.009146 -0.005545 0.002995 -0.000277 0.035389 0.004399 4 C -0.032085 -0.007776 0.002838 0.001026 -0.044609 -0.013092 5 C -0.125440 0.050679 -0.031708 -0.005582 0.042147 -0.008732 6 C 0.313759 -0.097501 0.022462 0.046937 -0.213420 0.052652 7 H -0.035144 0.000115 0.001249 -0.000252 0.015283 -0.000385 8 C -0.135653 0.101601 -0.026999 -0.040532 0.096711 -0.032004 9 C -0.310368 0.042204 -0.030871 -0.027010 -0.301958 0.039103 10 H -0.038769 -0.000094 0.000255 0.000854 -0.015796 0.000125 11 H -0.035428 0.000059 0.001517 0.000059 0.042386 -0.000390 12 H 0.056641 -0.000363 -0.000038 0.000081 -0.030953 -0.000041 13 C 6.078411 0.325470 0.392346 0.434597 -0.318056 0.002414 14 H 0.325470 0.511640 -0.026733 -0.026218 -0.019599 -0.000787 15 H 0.392346 -0.026733 0.504636 -0.023466 0.043192 -0.000204 16 H 0.434597 -0.026218 -0.023466 0.500787 -0.029625 0.000175 17 C -0.318056 -0.019599 0.043192 -0.029625 6.064006 0.359675 18 H 0.002414 -0.000787 -0.000204 0.000175 0.359675 0.530220 19 H -0.029252 0.000066 0.000138 0.001081 0.436630 -0.026453 20 H 0.030123 0.000192 -0.000356 -0.000129 0.331687 -0.028073 21 H 0.003847 0.000110 -0.000231 -0.000025 -0.003526 -0.000214 22 H 0.005091 -0.006554 0.001142 0.001006 0.014208 -0.000356 23 H 0.001652 -0.002259 -0.000118 -0.000063 -0.028890 -0.002351 24 H 0.001566 0.000125 0.000044 0.000000 0.003589 0.000355 25 O -0.001857 0.000007 -0.000007 -0.000002 0.000875 -0.000182 26 H 0.001661 -0.000003 -0.000005 0.000013 0.007351 -0.004185 27 H 0.000133 0.000000 0.000000 0.000000 0.004294 0.000235 28 H -0.000110 0.000016 -0.000021 0.000009 0.004078 -0.000210 29 H 0.006493 0.000078 0.000020 -0.000064 -0.027806 0.000111 19 20 21 22 23 24 1 C 0.002175 0.049524 -0.032171 0.014453 -0.020275 -0.003243 2 C 0.004058 -0.034661 0.015104 -0.015171 0.019175 -0.005836 3 C -0.003501 0.002786 -0.024603 0.019066 -0.097466 -0.016775 4 C 0.004383 0.001483 -0.039626 -0.028066 0.461531 0.436404 5 C -0.006230 0.002133 0.419782 0.421774 -0.049559 -0.035696 6 C 0.041937 -0.060402 0.033035 -0.031396 0.047753 -0.002621 7 H -0.000199 -0.000042 -0.011663 -0.002095 -0.000519 -0.000002 8 C -0.028662 0.059497 -0.006713 -0.042591 0.030436 -0.003722 9 C -0.035504 -0.008717 0.002175 -0.005505 0.003360 -0.000681 10 H 0.000906 -0.000604 0.000010 0.000003 0.000004 -0.000001 11 H 0.000097 0.000065 0.000030 0.000081 0.000005 0.000000 12 H 0.000201 0.000285 -0.000027 0.000081 0.000009 0.000000 13 C -0.029252 0.030123 0.003847 0.005091 0.001652 0.001566 14 H 0.000066 0.000192 0.000110 -0.006554 -0.002259 0.000125 15 H 0.000138 -0.000356 -0.000231 0.001142 -0.000118 0.000044 16 H 0.001081 -0.000129 -0.000025 0.001006 -0.000063 0.000000 17 C 0.436630 0.331687 -0.003526 0.014208 -0.028890 0.003589 18 H -0.026453 -0.028073 -0.000214 -0.000356 -0.002351 0.000355 19 H 0.492084 -0.025548 0.000019 0.000017 0.000102 -0.000015 20 H -0.025548 0.521624 0.000042 0.000085 -0.000111 -0.000016 21 H 0.000019 0.000042 0.498936 -0.029201 0.004588 -0.004733 22 H 0.000017 0.000085 -0.029201 0.534164 -0.008051 -0.003887 23 H 0.000102 -0.000111 0.004588 -0.008051 0.505227 -0.026452 24 H -0.000015 -0.000016 -0.004733 -0.003887 -0.026452 0.489357 25 O 0.000004 0.000082 0.001615 -0.001179 0.000146 -0.003935 26 H 0.000767 0.001180 -0.000442 0.000064 -0.004218 -0.000062 27 H -0.000030 0.000366 -0.000109 0.000120 0.000076 -0.000152 28 H 0.000027 0.000282 -0.001098 0.000044 -0.000393 0.000007 29 H -0.000306 -0.003794 0.000005 -0.000377 -0.000024 0.000110 25 26 27 28 29 1 C -0.045022 -0.047115 -0.032691 0.467068 0.378611 2 C -0.038681 0.484939 0.423365 -0.035306 -0.024521 3 C 0.398791 -0.102627 -0.014678 -0.019722 0.009912 4 C -0.015134 0.021175 -0.006092 0.015374 -0.013691 5 C -0.054273 -0.025351 0.000597 -0.041828 0.019859 6 C 0.028165 0.065828 -0.002446 -0.002855 -0.063524 7 H -0.000020 -0.000328 -0.000004 -0.009229 -0.003329 8 C 0.000091 -0.051020 0.000024 -0.029672 0.108024 9 C 0.000458 0.003539 -0.000819 0.008705 -0.035498 10 H 0.000001 -0.000002 -0.000001 0.000006 -0.000340 11 H 0.000001 0.000009 0.000000 0.000096 -0.000007 12 H -0.000003 0.000041 0.000028 -0.000055 0.000058 13 C -0.001857 0.001661 0.000133 -0.000110 0.006493 14 H 0.000007 -0.000003 0.000000 0.000016 0.000078 15 H -0.000007 -0.000005 0.000000 -0.000021 0.000020 16 H -0.000002 0.000013 0.000000 0.000009 -0.000064 17 C 0.000875 0.007351 0.004294 0.004078 -0.027806 18 H -0.000182 -0.004185 0.000235 -0.000210 0.000111 19 H 0.000004 0.000767 -0.000030 0.000027 -0.000306 20 H 0.000082 0.001180 0.000366 0.000282 -0.003794 21 H 0.001615 -0.000442 -0.000109 -0.001098 0.000005 22 H -0.001179 0.000064 0.000120 0.000044 -0.000377 23 H 0.000146 -0.004218 0.000076 -0.000393 -0.000024 24 H -0.003935 -0.000062 -0.000152 0.000007 0.000110 25 O 8.145682 -0.000535 -0.003614 0.000933 -0.000810 26 H -0.000535 0.513435 -0.026404 0.004776 -0.010375 27 H -0.003614 -0.026404 0.492376 -0.006713 -0.003053 28 H 0.000933 0.004776 -0.006713 0.495282 -0.026501 29 H -0.000810 -0.010375 -0.003053 -0.026501 0.525968 Mulliken charges: 1 1 C -0.447578 2 C -0.294609 3 C 0.332507 4 C -0.299988 5 C -0.446332 6 C -0.030859 7 H 0.144558 8 C 0.127164 9 C -0.464654 10 H 0.161520 11 H 0.159268 12 H 0.154383 13 C -0.540775 14 H 0.164277 15 H 0.166092 16 H 0.164508 17 C -0.486847 18 H 0.151003 19 H 0.171007 20 H 0.161016 21 H 0.175086 22 H 0.163030 23 H 0.166686 24 H 0.176270 25 O -0.411599 26 H 0.167893 27 H 0.175191 28 H 0.177008 29 H 0.164775 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.105795 2 C 0.048475 3 C 0.332507 4 C 0.042967 5 C -0.108216 6 C 0.113698 8 C 0.127164 9 C 0.010516 13 C -0.045898 17 C -0.003820 25 O -0.411599 Electronic spatial extent (au): = 1922.7770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5789 Y= -0.0517 Z= -0.2964 Tot= 3.5916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.6730 YY= -68.8774 ZZ= -69.4062 XY= -0.2673 XZ= -1.5487 YZ= -0.0936 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.3541 YY= 6.4415 ZZ= 5.9127 XY= -0.2673 XZ= -1.5487 YZ= -0.0936 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -61.9277 YYY= -1.1677 ZZZ= -1.4581 XYY= 8.7972 XXY= -0.1205 XXZ= -3.6935 XZZ= 4.7836 YZZ= 0.8989 YYZ= -0.1746 XYZ= 0.8872 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1950.1863 YYYY= -560.4980 ZZZZ= -375.3923 XXXY= -5.5986 XXXZ= -30.5370 YYYX= 3.1431 YYYZ= -0.7639 ZZZX= 4.0834 ZZZY= 0.5465 XXYY= -372.4385 XXZZ= -333.1954 YYZZ= -159.6578 XXYZ= -2.5815 YYXZ= 1.8342 ZZXY= -2.2236 N-N= 6.769629748177D+02 E-N=-2.438526309252D+03 KE= 4.650889546984D+02 1\1\GINC-COMPUTE-0-2\SP\RM062X\6-311+G(2d,p)\C10H18O1\ZDANOVSKAIA\28-A pr-2018\0\\#N M062X/6-311+G(2d,p) NMR Geom=Connectivity\\axial 4-tBu-c yclohexanone\\0,1\C\C,1,1.540730173\C,2,1.512408576,1,113.0132261\C,3, 1.51193548,2,115.3201315,1,46.84428561,0\C,4,1.533917701,3,109.732684, 2,-51.25871351,0\C,1,1.54029427,2,115.2940796,3,-45.76035082,0\H,6,1.0 96196895,1,106.0206058,2,161.0071002,0\C,6,1.563183694,1,114.8905919,2 ,-84.93469516,0\C,8,1.536331396,6,107.6624025,1,-77.01959488,0\H,9,1.0 92411156,8,110.4620443,6,177.1722592,0\H,9,1.09257423,8,110.9167195,6, -63.12111908,0\H,9,1.092115579,8,111.6467651,6,57.42176951,0\C,8,1.532 092086,6,110.5085856,1,165.5513171,0\H,13,1.092436328,8,111.8607284,6, -70.50073766,0\H,13,1.093295157,8,111.2688674,6,50.66315476,0\H,13,1.0 92338381,8,109.9232375,6,170.0294803,0\C,8,1.534373839,6,114.9779764,1 ,42.42475188,0\H,17,1.090594192,8,112.9264592,6,58.93860815,0\H,17,1.0 92876535,8,109.1537146,6,178.1674047,0\H,17,1.091929592,8,111.5859356, 6,-63.61542104,0\H,5,1.095350029,6,107.2105888,1,64.51639878,0\H,5,1.0 89725348,6,111.1891127,1,179.9178813,0\H,4,1.094450749,3,108.6341113,2 ,69.47015222,0\H,4,1.089679848,3,108.3290162,2,-173.4503909,0\O,3,1.20 6026253,2,122.3119741,1,-132.4327355,0\H,2,1.093143267,1,110.4846228,6 ,73.34426157,0\H,2,1.089774396,1,111.0277517,6,-167.395421,0\H,1,1.093 942423,2,107.4555573,3,74.23725515,0\H,1,1.092457939,2,109.0970353,3,- 171.2222677,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-467.0560536\RMSD =4.451e-09\Dipole=-0.3490126,0.8113274,-1.1029965\Quadrupole=3.9386199 ,-0.0184949,-3.9201251,2.0233968,-2.6901116,6.1571755\PG=C01 [X(C10H18 O1)]\\@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 1 hours 4 minutes 41.4 seconds. File lengths (MBytes): RWF= 94 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 28 20:11:43 2018.