Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/247748/Gau-14383.inp" -scrdir="/scratch/webmo-13362/247748/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14384. 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 1-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; --------- 14. A1,B3 --------- 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 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 C 5 B9 4 A8 3 D7 0 C 10 B10 5 A9 4 D8 0 C 11 B11 10 A10 5 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 10 B14 11 A13 12 D12 0 H 15 B15 10 A14 11 D13 0 H 14 B16 15 A15 10 D14 0 O 13 B17 12 A16 11 D15 0 C 18 B18 13 A17 12 D16 0 H 19 B19 18 A18 13 D17 0 H 19 B20 18 A19 13 D18 0 H 19 B21 18 A20 13 D19 0 H 12 B22 13 A21 14 D20 0 H 11 B23 12 A22 13 D21 0 H 4 B24 5 A23 6 D22 0 H 3 B25 4 A24 5 D23 0 H 1 B26 2 A25 3 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.505 B2 1.39258 B3 1.38631 B4 1.39545 B5 1.39499 B6 1.39211 B7 1.08462 B8 1.08382 B9 1.48092 B10 1.39948 B11 1.37981 B12 1.39492 B13 1.39038 B14 1.39041 B15 1.08374 B16 1.08077 B17 1.35852 B18 1.41103 B19 1.0869 B20 1.09366 B21 1.09358 B22 1.08248 B23 1.08372 B24 1.08381 B25 1.0847 B26 1.09016 B27 1.09288 B28 1.09044 A1 120.97086 A2 121.17149 A3 120.95874 A4 117.86497 A5 117.87225 A6 119.35854 A7 119.57488 A8 121.02644 A9 121.00607 A10 121.3283 A11 120.1616 A12 119.52991 A13 117.68677 A14 119.41341 A15 119.27919 A16 115.96418 A17 117.50123 A18 106.15269 A19 111.14608 A20 111.17443 A21 118.42475 A22 119.24572 A23 119.46668 A24 119.46771 A25 111.2365 A26 110.74645 A27 111.156 D1 178.53015 D2 -0.02418 D3 0.15128 D4 -0.2432 D5 179.88325 D6 178.43538 D7 179.97916 D8 38.85179 D9 179.99225 D10 -0.01172 D11 0.03383 D12 -0.03876 D13 -178.41983 D14 -179.42271 D15 -179.94613 D16 179.18566 D17 -179.57428 D18 -60.65882 D19 61.53931 D20 179.4177 D21 178.52552 D22 -178.14966 D23 -179.38736 D24 153.21291 D25 -87.09844 D26 32.42926 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 1.505001 3 6 0 1.194035 0.000000 2.221623 4 6 0 1.199090 0.030426 3.607585 5 6 0 0.005174 0.062573 4.329262 6 6 0 -1.190903 0.059819 3.611363 7 6 0 -1.191162 0.026344 2.225016 8 1 0 -2.135285 0.028872 1.691140 9 1 0 -2.132844 0.105547 4.145523 10 6 0 0.008818 0.094638 5.809829 11 6 0 0.955035 0.849514 6.512235 12 6 0 0.964442 0.884297 7.891576 13 6 0 0.019443 0.159079 8.617412 14 6 0 -0.930172 -0.598534 7.941091 15 6 0 -0.924345 -0.622392 6.550322 16 1 0 -1.653717 -1.236838 6.035567 17 1 0 -1.668195 -1.178720 8.476601 18 8 0 0.106277 0.255385 9.969726 19 6 0 -0.844984 -0.451300 10.735690 20 1 0 -0.611905 -0.240937 11.776258 21 1 0 -1.860734 -0.111655 10.514372 22 1 0 -0.774081 -1.528022 10.558026 23 1 0 1.689463 1.475593 8.436066 24 1 0 1.680827 1.437568 5.962819 25 1 0 2.142956 0.001280 4.139480 26 1 0 2.136180 -0.034741 1.685218 27 1 0 -0.907088 -0.457947 -0.394877 28 1 0 0.051735 1.020708 -0.387136 29 1 0 0.858360 -0.545347 -0.393550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505001 0.000000 3 C 2.522168 1.392576 0.000000 4 C 3.801765 2.420662 1.386305 0.000000 5 C 4.329717 2.824958 2.420629 1.395452 0.000000 6 C 3.803127 2.420452 2.760957 2.390177 1.394986 7 C 2.523937 1.392115 2.385345 2.761308 2.420822 8 H 2.724010 2.143577 3.371441 3.845884 3.397408 9 H 4.663209 3.395956 3.844561 3.375916 2.146328 10 C 5.810607 4.305877 3.780069 2.504147 1.480919 11 C 6.636488 5.167800 4.380427 3.027781 2.507366 12 C 7.999319 6.519238 5.743087 4.374555 3.779617 13 C 8.618902 7.114216 6.504697 5.148445 4.289260 14 C 8.017755 6.530445 6.130482 4.869150 3.789096 15 C 6.644433 5.166918 4.859273 3.687118 2.503255 16 H 6.379076 4.979013 4.917888 3.954688 2.711432 17 H 8.719232 7.264672 6.979003 5.778466 4.641270 18 O 9.973563 8.469243 7.828252 6.459232 5.644664 19 C 10.778345 9.280263 8.766447 7.431028 6.482990 20 H 11.794606 10.292288 9.726793 8.371413 7.478680 21 H 10.678334 9.200193 8.838198 7.555555 6.462782 22 H 10.696073 9.213648 8.700802 7.391265 6.475704 23 H 8.729197 7.285007 6.406413 5.063912 4.658251 24 H 6.359796 4.976337 4.037340 2.785543 2.714210 25 H 4.661283 3.395989 2.139772 1.083810 2.147065 26 H 2.721108 2.144050 1.084700 2.139598 3.397297 27 H 1.090161 2.154544 3.386814 4.549087 4.839488 28 H 1.092884 2.150512 3.025280 4.272573 4.812961 29 H 1.090443 2.153760 2.692437 4.056686 4.837608 6 7 8 9 10 6 C 0.000000 7 C 1.386751 0.000000 8 H 2.140110 1.084618 0.000000 9 H 1.083822 2.140416 2.455581 0.000000 10 C 2.504755 3.780939 4.643824 2.712333 0.000000 11 C 3.693741 4.864567 5.785022 3.961037 1.399478 12 C 4.862664 6.123121 6.984659 4.922656 2.422900 13 C 5.151244 6.507373 7.254864 4.963164 2.808342 14 C 4.387249 5.756049 6.395922 4.043326 2.429911 15 C 3.028851 4.381816 5.049967 2.788086 1.390414 16 H 2.787881 4.041024 4.550601 2.367240 2.141917 17 H 5.043047 6.384516 6.907889 4.541308 3.397864 18 O 6.492280 7.855974 8.579679 6.241591 4.164142 19 C 7.151010 8.531093 9.148734 6.737876 5.029029 20 H 8.190922 9.572523 10.203092 7.788545 6.008009 21 H 6.937550 8.317498 8.828621 6.378359 5.066606 22 H 7.138005 8.486994 9.104860 6.755367 5.078517 23 H 5.794712 6.998247 7.887694 5.907268 3.410092 24 H 3.959088 4.920473 5.898676 4.429553 2.149996 25 H 3.375937 3.844755 4.929348 4.277075 2.711702 26 H 3.845577 3.371397 4.271942 4.929234 4.642718 27 H 4.049517 2.679380 2.469195 4.736584 6.296238 28 H 4.295980 3.058903 3.175849 5.114186 6.265925 29 H 4.539277 3.374057 3.692908 5.474865 6.293903 11 12 13 14 15 11 C 0.000000 12 C 1.379812 0.000000 13 C 2.404954 1.394920 0.000000 14 C 2.773532 2.406409 1.390380 0.000000 15 C 2.387472 2.763438 2.402976 1.390986 0.000000 16 H 3.374265 3.846913 3.378457 2.135877 1.083744 17 H 3.854063 3.395448 2.158160 1.080770 2.138543 18 O 3.609380 2.334671 1.358517 2.432851 3.677635 19 C 4.771767 3.625855 2.367889 2.799772 4.189616 20 H 5.599493 4.340712 3.246062 3.864929 5.249146 21 H 4.986933 3.981532 2.684552 2.779347 4.105042 22 H 5.001095 3.993958 2.691091 2.781486 4.111501 23 H 2.152321 1.082477 2.134259 3.377794 3.845720 24 H 1.083716 2.130591 3.382543 3.857018 3.372761 25 H 2.785789 4.030736 4.958435 4.925052 3.950880 26 H 5.047485 6.382514 7.250756 6.989730 5.777662 27 H 7.272217 8.600554 9.080778 8.337185 6.947166 28 H 6.960357 8.329988 9.045735 8.540810 7.195889 29 H 7.045910 8.408237 9.077304 8.524548 7.169472 16 17 18 19 20 16 H 0.000000 17 H 2.441769 0.000000 18 O 4.560912 2.726688 0.000000 19 C 4.833454 2.512031 1.411028 0.000000 20 H 5.918845 3.589279 2.006409 1.086904 0.000000 21 H 4.622617 2.308292 2.073761 1.093658 1.780069 22 H 4.616404 2.292113 2.074046 1.093582 1.779600 23 H 4.929151 4.280290 2.519424 3.927417 4.404503 24 H 4.275152 4.937612 4.464534 5.720825 6.470709 25 H 4.420724 5.893037 6.180971 7.255522 8.122087 26 H 5.893547 7.867963 8.534504 9.537920 10.460573 27 H 6.520332 8.933191 10.438426 11.130742 12.176647 28 H 7.018275 9.293087 10.385243 11.255584 12.246645 29 H 6.937019 9.244686 10.421338 11.259228 12.262079 21 22 23 24 25 21 H 0.000000 22 H 1.785725 0.000000 23 H 4.409377 4.426451 0.000000 24 H 5.971547 5.994767 2.473554 0.000000 25 H 7.528714 7.214264 4.565075 2.366654 0.000000 26 H 9.692017 9.456545 6.932144 4.546748 2.454536 27 H 10.956325 11.005855 9.405648 7.121136 5.483981 28 H 11.125765 11.268299 8.985431 6.568839 5.089468 29 H 11.250081 11.116094 9.095991 6.709086 4.743137 26 27 28 29 26 H 0.000000 27 H 3.710441 0.000000 28 H 3.123065 1.762334 0.000000 29 H 2.492954 1.767610 1.761594 0.000000 Stoichiometry C14H14O Framework group C1[X(C14H14O)] 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 5.482576 -0.158816 0.024343 2 6 0 3.978662 -0.102254 0.032838 3 6 0 3.306967 1.042976 0.453006 4 6 0 1.922432 1.110401 0.434073 5 6 0 1.157123 0.030539 -0.008067 6 6 0 1.829996 -1.117611 -0.426372 7 6 0 3.215070 -1.181621 -0.402912 8 1 0 3.713466 -2.085041 -0.737323 9 1 0 1.261546 -1.963795 -0.794485 10 6 0 -0.321989 0.100769 -0.028494 11 6 0 -0.982798 1.276410 -0.402309 12 6 0 -2.360521 1.349180 -0.423847 13 6 0 -3.126645 0.238692 -0.069343 14 6 0 -2.492049 -0.940105 0.306001 15 6 0 -1.102254 -0.995229 0.322543 16 1 0 -0.619798 -1.911793 0.641365 17 1 0 -3.059153 -1.813360 0.595625 18 8 0 -4.474000 0.404400 -0.121715 19 6 0 -5.280311 -0.703986 0.213462 20 1 0 -6.309815 -0.373281 0.103393 21 1 0 -5.094278 -1.545272 -0.460124 22 1 0 -5.108549 -1.019452 1.246371 23 1 0 -2.873034 2.254719 -0.722320 24 1 0 -0.402192 2.140430 -0.703649 25 1 0 1.425799 2.004231 0.793332 26 1 0 3.877755 1.893095 0.810880 27 1 0 5.839853 -1.182784 0.135222 28 1 0 5.879329 0.230763 -0.916513 29 1 0 5.903507 0.440276 0.832410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5928969 0.2384863 0.2229888 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 883.6598278925 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= 489 RedAO= T EigKep= 1.01D-06 NBF= 489 NBsUse= 487 1.00D-06 EigRej= 7.99D-07 NBFU= 487 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) = -617.055204909 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 487 NBasis= 489 NAE= 53 NBE= 53 NFC= 0 NFV= 0 NROrb= 487 NOA= 53 NOB= 53 NVA= 434 NVB= 434 **** Warning!!: The largest alpha MO coefficient is 0.21157947D+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: 7 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= 7.67D-13 3.33D-08 XBig12= 3.39D+02 4.38D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 7.67D-13 3.33D-08 XBig12= 2.57D+00 3.68D-01. 3 vectors produced by pass 2 Test12= 7.67D-13 3.33D-08 XBig12= 2.84D-02 7.34D-02. 3 vectors produced by pass 3 Test12= 7.67D-13 3.33D-08 XBig12= 4.42D-04 6.50D-03. 3 vectors produced by pass 4 Test12= 7.67D-13 3.33D-08 XBig12= 3.37D-06 2.79D-04. 3 vectors produced by pass 5 Test12= 7.67D-13 3.33D-08 XBig12= 2.87D-08 3.85D-05. 3 vectors produced by pass 6 Test12= 7.67D-13 3.33D-08 XBig12= 2.92D-10 4.15D-06. 3 vectors produced by pass 7 Test12= 7.67D-13 3.33D-08 XBig12= 3.84D-12 2.97D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 24 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 163.3207 Anisotropy = 42.7080 XX= 191.6674 YX= -4.3804 ZX= 5.6165 XY= 0.2026 YY= 156.5323 ZY= 6.6516 XZ= -4.2550 YZ= 7.2598 ZZ= 141.7623 Eigenvalues: 138.9649 159.2045 191.7927 2 C Isotropic = 31.8188 Anisotropy = 232.1753 XX= -90.4418 YX= 5.2305 ZX= -4.1923 XY= 6.8678 YY= 21.7116 ZY= -63.2545 XZ= -8.1041 YZ= -57.6496 ZZ= 164.1867 Eigenvalues: -90.8047 -0.3411 186.6024 3 C Isotropic = 37.7730 Anisotropy = 189.7560 XX= -1.1582 YX= -44.3232 ZX= -22.0024 XY= -53.4799 YY= -17.2411 ZY= -74.0496 XZ= -17.3707 YZ= -79.6871 ZZ= 131.7183 Eigenvalues: -83.5236 32.5656 164.2770 4 C Isotropic = 39.9528 Anisotropy = 193.0967 XX= 12.8329 YX= 40.9016 ZX= 12.8178 XY= 41.2100 YY= -23.0753 ZY= -77.8108 XZ= -1.5995 YZ= -91.8159 ZZ= 130.1009 Eigenvalues: -78.2543 29.4289 168.6840 5 C Isotropic = 26.3861 Anisotropy = 218.2731 XX= -78.4114 YX= 5.6936 ZX= -5.8555 XY= 6.7218 YY= 20.9876 ZY= -57.5580 XZ= -10.5575 YZ= -87.4197 ZZ= 136.5822 Eigenvalues: -78.8813 -13.8618 171.9015 6 C Isotropic = 40.0888 Anisotropy = 192.5393 XX= 6.0436 YX= -41.1869 ZX= -23.4127 XY= -42.1764 YY= -15.3780 ZY= -76.1695 XZ= -8.3899 YZ= -92.6922 ZZ= 129.6008 Eigenvalues: -77.8094 29.6274 168.4483 7 C Isotropic = 38.0844 Anisotropy = 188.3567 XX= 7.5169 YX= 43.7117 ZX= 13.7165 XY= 46.0310 YY= -27.8727 ZY= -73.1813 XZ= 23.9882 YZ= -75.9588 ZZ= 134.6092 Eigenvalues: -83.0478 33.6456 163.6556 8 H Isotropic = 23.8025 Anisotropy = 8.4982 XX= 28.1152 YX= 3.0941 ZX= 1.4685 XY= 2.0687 YY= 23.2224 ZY= 0.8742 XZ= 1.3292 YZ= 0.2657 ZZ= 20.0698 Eigenvalues: 19.8268 22.1127 29.4679 9 H Isotropic = 23.6961 Anisotropy = 9.9272 XX= 28.2218 YX= -3.1264 ZX= -1.1300 XY= -2.8357 YY= 22.8026 ZY= 0.0646 XZ= -3.9387 YZ= 2.3972 ZZ= 20.0638 Eigenvalues: 19.2861 21.4880 30.3142 10 C Isotropic = 31.4402 Anisotropy = 207.6852 XX= -69.9143 YX= 7.4283 ZX= -1.9041 XY= 4.8321 YY= 21.1195 ZY= 47.7147 XZ= 0.3807 YZ= 78.4976 ZZ= 143.1156 Eigenvalues: -70.4707 -5.1056 169.8971 11 C Isotropic = 38.4345 Anisotropy = 195.1893 XX= 4.8750 YX= -41.4608 ZX= 15.4148 XY= -42.8126 YY= -29.6927 ZY= 68.1833 XZ= 1.9513 YZ= 81.1104 ZZ= 140.1210 Eigenvalues: -79.3286 26.0713 168.5606 12 C Isotropic = 51.1200 Anisotropy = 172.5127 XX= 21.8399 YX= 33.7260 ZX= -11.5319 XY= 33.0854 YY= -13.6932 ZY= 59.1459 XZ= -11.8645 YZ= 63.5061 ZZ= 145.2134 Eigenvalues: -51.6530 38.8846 166.1285 13 C Isotropic = 8.3670 Anisotropy = 161.3901 XX= -92.0564 YX= 0.9543 ZX= -0.4685 XY= 2.6850 YY= 11.4475 ZY= 33.4270 XZ= -0.4822 YZ= 32.0344 ZZ= 105.7099 Eigenvalues: -92.0942 1.2349 115.9604 14 C Isotropic = 61.9729 Anisotropy = 179.1776 XX= 24.1842 YX= -43.5577 ZX= 15.0964 XY= -23.7644 YY= 1.2417 ZY= 59.1746 XZ= 10.5469 YZ= 63.6160 ZZ= 160.4928 Eigenvalues: -39.9018 44.3958 181.4246 15 C Isotropic = 39.4699 Anisotropy = 194.6022 XX= 8.9444 YX= 38.7939 ZX= -13.7978 XY= 40.3453 YY= -30.5917 ZY= 69.1446 XZ= 2.2513 YZ= 82.0211 ZZ= 140.0569 Eigenvalues: -77.0464 26.2513 169.2047 16 H Isotropic = 23.6252 Anisotropy = 10.0224 XX= 28.8568 YX= 2.4559 ZX= -0.9634 XY= 2.4093 YY= 22.3208 ZY= 0.1971 XZ= -3.9402 YZ= -2.0179 ZZ= 19.6980 Eigenvalues: 19.0508 21.5181 30.3068 17 H Isotropic = 24.5072 Anisotropy = 8.9930 XX= 28.8825 YX= -3.3713 ZX= 1.1471 XY= -2.6708 YY= 24.0998 ZY= -0.8819 XZ= 0.8222 YZ= -0.8126 ZZ= 20.5393 Eigenvalues: 20.3335 22.6856 30.5025 18 O Isotropic = 228.4677 Anisotropy = 85.0237 XX= 254.4781 YX= -35.8185 ZX= 11.2851 XY= -74.9292 YY= 155.5110 ZY= 39.6638 XZ= 20.8746 YZ= 30.8467 ZZ= 275.4141 Eigenvalues: 121.0084 279.2445 285.1502 19 C Isotropic = 132.4582 Anisotropy = 70.2484 XX= 133.6578 YX= 37.0927 ZX= -11.1197 XY= 32.6304 YY= 147.7609 ZY= -9.6513 XZ= -9.7144 YZ= -8.9856 ZZ= 115.9558 Eigenvalues: 104.6034 113.4807 179.2904 20 H Isotropic = 27.9574 Anisotropy = 8.3264 XX= 33.2103 YX= 0.2909 ZX= 0.0086 XY= 2.3552 YY= 26.9973 ZY= -1.0210 XZ= -0.6385 YZ= -1.1102 ZZ= 23.6647 Eigenvalues: 23.3526 27.0113 33.5083 21 H Isotropic = 28.4255 Anisotropy = 8.1675 XX= 27.8299 YX= 3.6764 ZX= 0.9557 XY= 1.7392 YY= 31.6129 ZY= 2.5310 XZ= 2.0146 YZ= 1.7972 ZZ= 25.8338 Eigenvalues: 24.9280 26.4780 33.8706 22 H Isotropic = 28.4471 Anisotropy = 7.8238 XX= 27.8853 YX= 2.5007 ZX= -2.8881 XY= 0.5336 YY= 27.9129 ZY= -3.6317 XZ= -2.3014 YZ= -2.9583 ZZ= 29.5431 Eigenvalues: 25.2155 26.4629 33.6630 23 H Isotropic = 24.1423 Anisotropy = 7.3368 XX= 27.7947 YX= 2.5072 ZX= -0.8086 XY= 2.1450 YY= 24.0140 ZY= -0.8171 XZ= -0.7460 YZ= -0.8092 ZZ= 20.6182 Eigenvalues: 20.4233 22.9700 29.0335 24 H Isotropic = 23.6746 Anisotropy = 9.5059 XX= 27.9478 YX= -2.8303 ZX= 1.2053 XY= -2.8224 YY= 22.9616 ZY= 0.0205 XZ= 3.9193 YZ= -2.2463 ZZ= 20.1145 Eigenvalues: 19.3255 21.6865 30.0119 25 H Isotropic = 23.6816 Anisotropy = 9.9229 XX= 28.5190 YX= 2.4980 ZX= 1.4609 XY= 2.3455 YY= 22.3255 ZY= 0.0225 XZ= 4.3233 YZ= 2.1369 ZZ= 20.2002 Eigenvalues: 19.2544 21.4935 30.2968 26 H Isotropic = 23.7640 Anisotropy = 8.5607 XX= 27.6104 YX= -3.6352 ZX= -1.1630 XY= -2.7766 YY= 23.2063 ZY= 0.8253 XZ= -0.4640 YZ= 1.4326 ZZ= 20.4753 Eigenvalues: 20.0464 21.7744 29.4711 27 H Isotropic = 30.2336 Anisotropy = 6.8534 XX= 31.1992 YX= -3.6404 ZX= 0.4548 XY= -1.6878 YY= 32.7257 ZY= -0.4462 XZ= 2.0460 YZ= 0.4915 ZZ= 26.7759 Eigenvalues: 26.3508 29.5474 34.8025 28 H Isotropic = 28.7828 Anisotropy = 8.5338 XX= 30.9610 YX= 1.2552 ZX= -3.2845 XY= 1.8780 YY= 27.1956 ZY= -0.6625 XZ= -5.3270 YZ= -0.6238 ZZ= 28.1918 Eigenvalues: 24.9693 26.9071 34.4720 29 H Isotropic = 30.0750 Anisotropy = 7.1095 XX= 31.4179 YX= 2.0951 ZX= 3.1285 XY= -0.3031 YY= 29.4671 ZY= 3.0627 XZ= 3.2639 YZ= 2.3532 ZZ= 29.3402 Eigenvalues: 26.0141 29.3963 34.8147 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.65618 -10.60308 -10.59169 -10.54728 -10.54678 Alpha occ. eigenvalues -- -10.54503 -10.54373 -10.54262 -10.54129 -10.53831 Alpha occ. eigenvalues -- -10.53823 -10.53721 -10.53653 -10.53641 -10.53160 Alpha occ. eigenvalues -- -1.19673 -0.97719 -0.95581 -0.88938 -0.85402 Alpha occ. eigenvalues -- -0.84477 -0.83985 -0.80077 -0.76352 -0.70881 Alpha occ. eigenvalues -- -0.68708 -0.67980 -0.65206 -0.61868 -0.58518 Alpha occ. eigenvalues -- -0.56576 -0.55389 -0.53648 -0.53060 -0.51391 Alpha occ. eigenvalues -- -0.50593 -0.49321 -0.49036 -0.48442 -0.48208 Alpha occ. eigenvalues -- -0.45750 -0.44745 -0.44187 -0.43152 -0.42439 Alpha occ. eigenvalues -- -0.40095 -0.39687 -0.39273 -0.38623 -0.31279 Alpha occ. eigenvalues -- -0.30887 -0.30593 -0.25840 Alpha virt. eigenvalues -- 0.00244 0.00910 0.01507 0.01595 0.01957 Alpha virt. eigenvalues -- 0.02346 0.02759 0.03329 0.04271 0.04377 Alpha virt. eigenvalues -- 0.04661 0.04887 0.05763 0.06091 0.06213 Alpha virt. eigenvalues -- 0.06477 0.06684 0.07410 0.08381 0.09285 Alpha virt. eigenvalues -- 0.09681 0.09725 0.10817 0.11458 0.12004 Alpha virt. eigenvalues -- 0.12176 0.12406 0.12792 0.13267 0.14118 Alpha virt. eigenvalues -- 0.14723 0.14891 0.15777 0.15935 0.16349 Alpha virt. eigenvalues -- 0.17150 0.17730 0.17927 0.18224 0.18710 Alpha virt. eigenvalues -- 0.19244 0.19734 0.20148 0.20704 0.21004 Alpha virt. eigenvalues -- 0.21221 0.21736 0.21774 0.21915 0.22536 Alpha virt. eigenvalues -- 0.22791 0.22910 0.23426 0.23713 0.24027 Alpha virt. eigenvalues -- 0.24244 0.24991 0.25268 0.25603 0.26091 Alpha virt. eigenvalues -- 0.26239 0.26542 0.27013 0.27520 0.27849 Alpha virt. eigenvalues -- 0.28149 0.28654 0.28867 0.29369 0.29825 Alpha virt. eigenvalues -- 0.30121 0.31150 0.31439 0.31726 0.32346 Alpha virt. eigenvalues -- 0.32940 0.33366 0.33994 0.35173 0.35452 Alpha virt. eigenvalues -- 0.35572 0.36682 0.38689 0.39449 0.40104 Alpha virt. eigenvalues -- 0.40850 0.41619 0.43374 0.43834 0.44751 Alpha virt. eigenvalues -- 0.46419 0.47613 0.49224 0.49564 0.52260 Alpha virt. eigenvalues -- 0.53010 0.54202 0.54639 0.55056 0.55265 Alpha virt. eigenvalues -- 0.56252 0.56706 0.57084 0.57329 0.57911 Alpha virt. eigenvalues -- 0.58235 0.58675 0.59153 0.60374 0.60880 Alpha virt. eigenvalues -- 0.61083 0.61736 0.62214 0.63467 0.63809 Alpha virt. eigenvalues -- 0.64301 0.64925 0.65625 0.66016 0.67037 Alpha virt. eigenvalues -- 0.67235 0.67802 0.68456 0.68628 0.69300 Alpha virt. eigenvalues -- 0.69857 0.70355 0.70992 0.71374 0.71993 Alpha virt. eigenvalues -- 0.72455 0.72947 0.73920 0.74552 0.75590 Alpha virt. eigenvalues -- 0.75830 0.76271 0.76504 0.77449 0.78249 Alpha virt. eigenvalues -- 0.78655 0.79141 0.79513 0.80978 0.81124 Alpha virt. eigenvalues -- 0.82026 0.83126 0.83634 0.84579 0.85794 Alpha virt. eigenvalues -- 0.85945 0.86556 0.87031 0.87734 0.87807 Alpha virt. eigenvalues -- 0.88734 0.88886 0.89815 0.89964 0.90423 Alpha virt. eigenvalues -- 0.92302 0.92488 0.93565 0.94580 0.94953 Alpha virt. eigenvalues -- 0.96280 0.97322 0.98129 0.98583 0.98944 Alpha virt. eigenvalues -- 1.01086 1.02101 1.03854 1.04952 1.06707 Alpha virt. eigenvalues -- 1.07872 1.09067 1.09471 1.10112 1.11992 Alpha virt. eigenvalues -- 1.13504 1.14246 1.15651 1.17159 1.18620 Alpha virt. eigenvalues -- 1.19535 1.20965 1.21568 1.22734 1.23587 Alpha virt. eigenvalues -- 1.23736 1.24361 1.26310 1.26554 1.27275 Alpha virt. eigenvalues -- 1.29040 1.30637 1.32007 1.32734 1.34102 Alpha virt. eigenvalues -- 1.36295 1.37590 1.38585 1.39150 1.40889 Alpha virt. eigenvalues -- 1.41289 1.41608 1.42664 1.43032 1.43705 Alpha virt. eigenvalues -- 1.45609 1.45954 1.46586 1.47681 1.47765 Alpha virt. eigenvalues -- 1.49167 1.49921 1.50910 1.53517 1.56074 Alpha virt. eigenvalues -- 1.57652 1.59316 1.60623 1.62583 1.65307 Alpha virt. eigenvalues -- 1.65962 1.67628 1.68730 1.69697 1.71841 Alpha virt. eigenvalues -- 1.71927 1.74022 1.76148 1.77808 1.80789 Alpha virt. eigenvalues -- 1.81581 1.82220 1.82888 1.83081 1.85279 Alpha virt. eigenvalues -- 1.85903 1.87981 1.90073 1.90790 1.92514 Alpha virt. eigenvalues -- 1.93793 1.96422 1.97208 1.99557 1.99853 Alpha virt. eigenvalues -- 2.03143 2.04172 2.05270 2.07820 2.15740 Alpha virt. eigenvalues -- 2.21421 2.21480 2.23717 2.26017 2.26806 Alpha virt. eigenvalues -- 2.28296 2.29461 2.32627 2.33055 2.33656 Alpha virt. eigenvalues -- 2.36480 2.39168 2.39745 2.40377 2.41127 Alpha virt. eigenvalues -- 2.41659 2.44757 2.48961 2.50856 2.53341 Alpha virt. eigenvalues -- 2.56309 2.57803 2.62605 2.66366 2.66612 Alpha virt. eigenvalues -- 2.67085 2.67851 2.71237 2.74429 2.74779 Alpha virt. eigenvalues -- 2.75539 2.77681 2.78436 2.78806 2.79291 Alpha virt. eigenvalues -- 2.79928 2.82190 2.84310 2.85150 2.86660 Alpha virt. eigenvalues -- 2.88395 2.92537 2.94726 2.95277 2.95654 Alpha virt. eigenvalues -- 2.96432 2.98456 2.99800 3.00111 3.01805 Alpha virt. eigenvalues -- 3.06101 3.07352 3.08035 3.09437 3.10683 Alpha virt. eigenvalues -- 3.13173 3.14016 3.14979 3.16021 3.17643 Alpha virt. eigenvalues -- 3.18736 3.19845 3.20234 3.20961 3.21269 Alpha virt. eigenvalues -- 3.24788 3.25431 3.26677 3.28221 3.30698 Alpha virt. eigenvalues -- 3.31208 3.31305 3.32924 3.33139 3.34896 Alpha virt. eigenvalues -- 3.35389 3.36564 3.37113 3.38824 3.39885 Alpha virt. eigenvalues -- 3.40455 3.41628 3.42223 3.42930 3.45528 Alpha virt. eigenvalues -- 3.46832 3.47367 3.50231 3.51132 3.53126 Alpha virt. eigenvalues -- 3.53473 3.54953 3.55951 3.56413 3.57038 Alpha virt. eigenvalues -- 3.58340 3.59260 3.59803 3.60825 3.61569 Alpha virt. eigenvalues -- 3.62121 3.63478 3.64808 3.65303 3.66406 Alpha virt. eigenvalues -- 3.66745 3.67916 3.69510 3.70708 3.72279 Alpha virt. eigenvalues -- 3.73533 3.74204 3.75364 3.78202 3.79786 Alpha virt. eigenvalues -- 3.80260 3.83795 3.84072 3.84958 3.85954 Alpha virt. eigenvalues -- 3.87190 3.88374 3.89932 3.92019 3.93066 Alpha virt. eigenvalues -- 3.95002 3.97441 3.99258 4.00201 4.01233 Alpha virt. eigenvalues -- 4.02985 4.04959 4.08202 4.09126 4.11948 Alpha virt. eigenvalues -- 4.14319 4.16116 4.17296 4.18467 4.19465 Alpha virt. eigenvalues -- 4.20314 4.27675 4.28046 4.33194 4.39549 Alpha virt. eigenvalues -- 4.54266 4.55324 4.56576 4.68678 4.72523 Alpha virt. eigenvalues -- 4.82131 4.83210 4.84221 5.12452 5.17037 Alpha virt. eigenvalues -- 5.29468 5.32551 5.62176 6.00570 6.99356 Alpha virt. eigenvalues -- 7.03706 7.08436 7.42854 7.50328 23.74260 Alpha virt. eigenvalues -- 23.86517 24.01895 24.07416 24.09058 24.11494 Alpha virt. eigenvalues -- 24.13587 24.17580 24.19834 24.23306 24.25327 Alpha virt. eigenvalues -- 24.26790 24.29925 24.35978 50.16476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.906401 -0.598577 0.096235 -0.043900 -0.042727 -0.016782 2 C -0.598577 6.175570 0.056878 0.150974 -0.602633 0.440658 3 C 0.096235 0.056878 8.284945 -2.045895 -0.091296 -0.276360 4 C -0.043900 0.150974 -2.045895 11.017098 -0.170379 -2.920788 5 C -0.042727 -0.602633 -0.091296 -0.170379 7.117399 -0.491487 6 C -0.016782 0.440658 -0.276360 -2.920788 -0.491487 11.502901 7 C 0.104959 0.004165 -0.098871 -0.148239 0.065240 -2.080225 8 H -0.004264 -0.011710 0.008017 -0.009257 0.019286 0.040594 9 H -0.000735 -0.009254 -0.004431 0.009450 0.010514 0.314829 10 C 0.015777 -0.108169 0.173934 -0.016232 -0.742597 -0.230367 11 C -0.003037 0.106495 0.171573 -0.492237 0.293267 0.783680 12 C -0.003674 0.019688 -0.057102 0.286790 -0.196593 -0.073896 13 C 0.001212 -0.000571 0.011479 -0.046759 0.046958 0.025565 14 C 0.001607 0.059762 -0.166179 0.247860 0.204020 0.010081 15 C -0.000372 -0.153354 0.025692 0.295326 -0.279922 -0.603876 16 H -0.000146 0.002033 -0.001328 -0.019808 -0.010612 0.058849 17 H -0.000004 -0.000091 -0.000007 0.000874 0.000272 -0.002149 18 O 0.000003 0.000099 -0.000150 -0.001740 0.010952 -0.000888 19 C 0.000013 0.000263 -0.000499 -0.000119 0.005745 -0.000216 20 H 0.000000 0.000000 0.000000 -0.000003 -0.000031 -0.000001 21 H 0.000000 -0.000002 0.000004 -0.000314 -0.000730 0.000825 22 H 0.000000 -0.000001 0.000001 0.000392 0.000257 -0.000663 23 H -0.000001 0.000027 -0.000310 -0.001201 0.003742 0.000954 24 H -0.000290 -0.000158 -0.000274 0.054410 -0.025097 -0.025915 25 H 0.000157 0.001119 -0.001911 0.341723 -0.009014 0.006959 26 H -0.003770 -0.010670 0.306082 0.032673 0.018059 -0.011637 27 H 0.450466 -0.152584 -0.097364 0.011558 0.005474 0.033931 28 H 0.346190 0.077847 -0.036398 -0.010471 0.002330 0.003168 29 H 0.468899 -0.165742 0.133599 0.023476 -0.000086 -0.002544 7 8 9 10 11 12 1 C 0.104959 -0.004264 -0.000735 0.015777 -0.003037 -0.003674 2 C 0.004165 -0.011710 -0.009254 -0.108169 0.106495 0.019688 3 C -0.098871 0.008017 -0.004431 0.173934 0.171573 -0.057102 4 C -0.148239 -0.009257 0.009450 -0.016232 -0.492237 0.286790 5 C 0.065240 0.019286 0.010514 -0.742597 0.293267 -0.196593 6 C -2.080225 0.040594 0.314829 -0.230367 0.783680 -0.073896 7 C 8.114222 0.298916 0.007068 0.109657 -0.139345 -0.059972 8 H 0.298916 0.538355 -0.004789 0.000034 0.000921 0.000094 9 H 0.007068 -0.004789 0.529753 -0.010809 -0.026139 -0.000040 10 C 0.109657 0.000034 -0.010809 7.432223 -0.616537 -0.022168 11 C -0.139345 0.000921 -0.026139 -0.616537 9.283493 -0.733116 12 C -0.059972 0.000094 -0.000040 -0.022168 -0.733116 9.170853 13 C 0.019587 -0.000067 -0.000342 -0.898770 0.138109 0.216559 14 C -0.087840 -0.000059 -0.002817 -1.035343 -0.608283 -1.697058 15 C 0.362569 -0.002330 0.057298 1.156658 -2.339485 -0.111357 16 H -0.008675 0.000048 0.000611 0.007103 0.021478 -0.017265 17 H -0.000089 0.000000 0.000045 0.036915 0.001636 -0.012444 18 O -0.000046 0.000000 0.000001 -0.056581 0.034475 -0.742600 19 C -0.000045 0.000000 -0.000041 -0.035756 0.061271 0.053957 20 H -0.000001 0.000000 0.000000 0.000991 -0.001467 -0.001461 21 H 0.000009 0.000000 0.000000 0.004397 -0.000385 0.003476 22 H -0.000002 0.000000 0.000000 -0.003892 -0.007865 0.008547 23 H -0.000090 0.000000 0.000000 -0.001135 -0.033133 0.330890 24 H 0.000471 0.000001 0.000103 0.014229 0.339502 -0.004387 25 H -0.006864 0.000079 -0.000400 -0.014952 0.045377 0.000508 26 H 0.011934 -0.000325 0.000078 -0.000911 -0.001718 -0.000076 27 H 0.115870 0.002036 -0.000019 -0.000172 -0.000034 0.000025 28 H -0.022704 0.000498 0.000010 -0.000949 0.000068 -0.000031 29 H -0.091593 0.000043 0.000013 0.000326 -0.000105 0.000015 13 14 15 16 17 18 1 C 0.001212 0.001607 -0.000372 -0.000146 -0.000004 0.000003 2 C -0.000571 0.059762 -0.153354 0.002033 -0.000091 0.000099 3 C 0.011479 -0.166179 0.025692 -0.001328 -0.000007 -0.000150 4 C -0.046759 0.247860 0.295326 -0.019808 0.000874 -0.001740 5 C 0.046958 0.204020 -0.279922 -0.010612 0.000272 0.010952 6 C 0.025565 0.010081 -0.603876 0.058849 -0.002149 -0.000888 7 C 0.019587 -0.087840 0.362569 -0.008675 -0.000089 -0.000046 8 H -0.000067 -0.000059 -0.002330 0.000048 0.000000 0.000000 9 H -0.000342 -0.002817 0.057298 0.000611 0.000045 0.000001 10 C -0.898770 -1.035343 1.156658 0.007103 0.036915 -0.056581 11 C 0.138109 -0.608283 -2.339485 0.021478 0.001636 0.034475 12 C 0.216559 -1.697058 -0.111357 -0.017265 -0.012444 -0.742600 13 C 6.399698 0.483967 -0.673791 -0.015768 -0.072210 0.421251 14 C 0.483967 8.239837 -0.218653 -0.040081 0.399585 0.240664 15 C -0.673791 -0.218653 8.976506 0.369874 -0.000233 -0.036217 16 H -0.015768 -0.040081 0.369874 0.527849 -0.004722 -0.000376 17 H -0.072210 0.399585 -0.000233 -0.004722 0.541432 -0.006392 18 O 0.421251 0.240664 -0.036217 -0.000376 -0.006392 8.389444 19 C -0.025869 -0.145591 -0.120422 0.000110 -0.002675 0.166189 20 H 0.013532 0.009869 0.004268 -0.000002 0.000448 -0.059167 21 H -0.031174 -0.000864 0.020287 0.000083 -0.002384 -0.034855 22 H -0.024082 0.022407 -0.002151 0.000001 -0.001932 -0.036206 23 H 0.027561 0.036967 -0.014322 0.000080 -0.000263 0.004994 24 H -0.009167 -0.011274 0.012872 -0.000430 0.000089 -0.000472 25 H 0.001550 -0.005104 -0.014873 0.000093 0.000001 0.000007 26 H -0.000065 0.000154 0.000338 0.000001 0.000000 0.000000 27 H -0.000004 0.000025 0.000318 0.000000 0.000000 0.000000 28 H 0.000001 0.000023 0.000017 0.000000 0.000000 0.000000 29 H -0.000003 -0.000011 -0.000135 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000013 0.000000 0.000000 0.000000 -0.000001 -0.000290 2 C 0.000263 0.000000 -0.000002 -0.000001 0.000027 -0.000158 3 C -0.000499 0.000000 0.000004 0.000001 -0.000310 -0.000274 4 C -0.000119 -0.000003 -0.000314 0.000392 -0.001201 0.054410 5 C 0.005745 -0.000031 -0.000730 0.000257 0.003742 -0.025097 6 C -0.000216 -0.000001 0.000825 -0.000663 0.000954 -0.025915 7 C -0.000045 -0.000001 0.000009 -0.000002 -0.000090 0.000471 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 9 H -0.000041 0.000000 0.000000 0.000000 0.000000 0.000103 10 C -0.035756 0.000991 0.004397 -0.003892 -0.001135 0.014229 11 C 0.061271 -0.001467 -0.000385 -0.007865 -0.033133 0.339502 12 C 0.053957 -0.001461 0.003476 0.008547 0.330890 -0.004387 13 C -0.025869 0.013532 -0.031174 -0.024082 0.027561 -0.009167 14 C -0.145591 0.009869 -0.000864 0.022407 0.036967 -0.011274 15 C -0.120422 0.004268 0.020287 -0.002151 -0.014322 0.012872 16 H 0.000110 -0.000002 0.000083 0.000001 0.000080 -0.000430 17 H -0.002675 0.000448 -0.002384 -0.001932 -0.000263 0.000089 18 O 0.166189 -0.059167 -0.034855 -0.036206 0.004994 -0.000472 19 C 5.075431 0.409512 0.417090 0.419347 -0.000684 -0.000001 20 H 0.409512 0.506446 -0.023867 -0.024089 -0.000048 0.000000 21 H 0.417090 -0.023867 0.534654 -0.047336 0.000089 -0.000003 22 H 0.419347 -0.024089 -0.047336 0.536837 0.000079 0.000001 23 H -0.000684 -0.000048 0.000089 0.000079 0.521199 -0.005091 24 H -0.000001 0.000000 -0.000003 0.000001 -0.005091 0.527136 25 H -0.000004 0.000000 0.000000 0.000000 0.000047 0.000491 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 1 C 0.000157 -0.003770 0.450466 0.346190 0.468899 2 C 0.001119 -0.010670 -0.152584 0.077847 -0.165742 3 C -0.001911 0.306082 -0.097364 -0.036398 0.133599 4 C 0.341723 0.032673 0.011558 -0.010471 0.023476 5 C -0.009014 0.018059 0.005474 0.002330 -0.000086 6 C 0.006959 -0.011637 0.033931 0.003168 -0.002544 7 C -0.006864 0.011934 0.115870 -0.022704 -0.091593 8 H 0.000079 -0.000325 0.002036 0.000498 0.000043 9 H -0.000400 0.000078 -0.000019 0.000010 0.000013 10 C -0.014952 -0.000911 -0.000172 -0.000949 0.000326 11 C 0.045377 -0.001718 -0.000034 0.000068 -0.000105 12 C 0.000508 -0.000076 0.000025 -0.000031 0.000015 13 C 0.001550 -0.000065 -0.000004 0.000001 -0.000003 14 C -0.005104 0.000154 0.000025 0.000023 -0.000011 15 C -0.014873 0.000338 0.000318 0.000017 -0.000135 16 H 0.000093 0.000001 0.000000 0.000000 0.000000 17 H 0.000001 0.000000 0.000000 0.000000 0.000000 18 O 0.000007 0.000000 0.000000 0.000000 0.000000 19 C -0.000004 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000047 0.000000 0.000000 0.000000 0.000000 24 H 0.000491 0.000052 0.000000 0.000000 0.000000 25 H 0.527466 -0.004815 0.000019 -0.000002 -0.000028 26 H -0.004815 0.537607 0.000043 0.000631 0.001689 27 H 0.000019 0.000043 0.528401 -0.028150 -0.025302 28 H -0.000002 0.000631 -0.028150 0.518776 -0.029555 29 H -0.000028 0.001689 -0.025302 -0.029555 0.530610 Mulliken charges: 1 1 C -0.673639 2 C 0.717938 3 C -0.390063 4 C -0.545261 5 C 0.859689 6 C -0.485200 7 C -0.470066 8 H 0.123879 9 H 0.130046 10 C 0.843095 11 C -0.278460 12 C -0.358162 13 C -0.008387 14 C 0.062327 15 C -0.710529 16 H 0.131001 17 H 0.124298 18 O -0.292389 19 C -0.277006 20 H 0.165070 21 H 0.161003 22 H 0.160352 23 H 0.129648 24 H 0.133201 25 H 0.132371 26 H 0.124645 27 H 0.155463 28 H 0.178701 29 H 0.156434 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.183040 2 C 0.717938 3 C -0.265418 4 C -0.412890 5 C 0.859689 6 C -0.355154 7 C -0.346187 10 C 0.843095 11 C -0.145260 12 C -0.228514 13 C -0.008387 14 C 0.186625 15 C -0.579528 18 O -0.292389 19 C 0.209420 Electronic spatial extent (au): = 4791.2559 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2657 Y= -1.1232 Z= 0.3156 Tot= 1.1966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.7396 YY= -82.2209 ZZ= -93.8400 XY= 6.2497 XZ= -1.8510 YZ= 0.1778 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.5272 YY= 1.0459 ZZ= -10.5732 XY= 6.2497 XZ= -1.8510 YZ= 0.1778 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.8197 YYY= 1.7297 ZZZ= 0.2738 XYY= -5.9527 XXY= -31.7537 XXZ= 9.9463 XZZ= -8.7939 YZZ= 0.3981 YYZ= -1.3500 XYZ= 10.6462 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5134.2812 YYYY= -570.3783 ZZZZ= -189.5475 XXXY= 151.6831 XXXZ= -43.3075 YYYX= -10.5441 YYYZ= -0.1948 ZZZX= -4.2987 ZZZY= -0.5038 XXYY= -1017.5889 XXZZ= -1016.2658 YYZZ= -130.5361 XXYZ= 9.9514 YYXZ= 4.8764 ZZXY= 6.0421 N-N= 8.836598278925D+02 E-N=-3.201402959737D+03 KE= 6.146463654276D+02 1\1\GINC-COMPUTE-0-1\SP\RM062X\6-311+G(2d,p)\C14H14O1\ZDANOVSKAIA\01-A pr-2018\0\\#N M062X/6-311+G(2d,p) NMR Geom=Connectivity\\14. A1,B3\\0, 1\C\C,1,1.505001244\C,2,1.392575698,1,120.9708552\C,3,1.386305073,2,12 1.1714896,1,178.5301536,0\C,4,1.395452466,3,120.9587364,2,-0.02417878, 0\C,5,1.394985867,4,117.864967,3,0.15127767,0\C,2,1.392114911,3,117.87 2251,4,-0.24320397,0\H,7,1.08461836,2,119.3585424,3,179.8832489,0\H,6, 1.083821916,7,119.5748768,2,178.4353777,0\C,5,1.48091925,4,121.0264437 ,3,179.9791569,0\C,10,1.399477742,5,121.0060743,4,38.85179355,0\C,11,1 .37981159,10,121.3283007,5,179.9922468,0\C,12,1.394920309,11,120.16160 21,10,-0.01172316,0\C,13,1.390380368,12,119.5299083,11,0.03383312,0\C, 10,1.390414349,11,117.6867722,12,-0.03876014,0\H,15,1.083743893,10,119 .4134117,11,-178.4198278,0\H,14,1.080769773,15,119.2791944,10,-179.422 7062,0\O,13,1.358516641,12,115.9641798,11,-179.9461308,0\C,18,1.411028 198,13,117.5012293,12,179.1856646,0\H,19,1.086903615,18,106.1526925,13 ,-179.5742773,0\H,19,1.093658315,18,111.1460828,13,-60.6588238,0\H,19, 1.09358218,18,111.1744302,13,61.53931336,0\H,12,1.082477061,13,118.424 7474,14,179.4176975,0\H,11,1.083715684,12,119.2457156,13,178.5255211,0 \H,4,1.083809686,5,119.4666777,6,-178.1496587,0\H,3,1.084700445,4,119. 4677118,5,-179.3873595,0\H,1,1.090161214,2,111.2365017,3,153.2129058,0 \H,1,1.092883687,2,110.7464528,3,-87.09844314,0\H,1,1.090443216,2,111. 1560034,3,32.4292586,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-617.055 2049\RMSD=3.811e-09\Dipole=-0.3744784,-0.2711963,0.0885636\Quadrupole= 0.1115015,-6.8519648,6.7404633,2.8620232,-4.1120993,-2.9135327\PG=C01 [X(C14H14O1)]\\@ MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 1 hours 28 minutes 32.3 seconds. File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 09 at Sun Apr 1 14:28:38 2018.