Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124624/Gau-20866.inp" -scrdir="/scratch/webmo-13362/124624/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20867. 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 26-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N M062X/6-311+G(2d,p) NMR Geom=Connectivity -------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,74=-55/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ----------------------------------- 8. 2-Isopropoxy-1,3-dimethylbenzene ----------------------------------- 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 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 C 4 B10 5 A9 6 D8 0 H 11 B11 4 A10 5 D9 0 H 11 B12 4 A11 5 D10 0 H 11 B13 4 A12 5 D11 0 O 3 B14 4 A13 5 D12 0 C 15 B15 3 A14 4 D13 0 C 16 B16 15 A15 3 D14 0 H 17 B17 16 A16 15 D15 0 H 17 B18 16 A17 15 D16 0 H 17 B19 16 A18 15 D17 0 C 16 B20 17 A19 18 D18 0 H 21 B21 16 A20 17 D19 0 H 21 B22 16 A21 17 D20 0 H 21 B23 16 A22 17 D21 0 H 16 B24 17 A23 18 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.5049 B2 1.39772 B3 1.39826 B4 1.39153 B5 1.38617 B6 1.39142 B7 1.0843 B8 1.0828 B9 1.08447 B10 1.50594 B11 1.09301 B12 1.08982 B13 1.0902 B14 1.3767 B15 1.43473 B16 1.51937 B17 1.09148 B18 1.09186 B19 1.09151 B20 1.51434 B21 1.09036 B22 1.09082 B23 1.09167 B24 1.0954 B25 1.09003 B26 1.08898 B27 1.09272 A1 120.96781 A2 121.66383 A3 118.26351 A4 121.03151 A5 118.23211 A6 118.90919 A7 120.15397 A8 120.02921 A9 120.46357 A10 111.65633 A11 110.87073 A12 110.1266 A13 119.56884 A14 115.60695 A15 110.87147 A16 110.85618 A17 109.9787 A18 110.12256 A19 112.4999 A20 110.62116 A21 110.38455 A22 109.7829 A23 109.04369 A24 110.29033 A25 111.00116 A26 111.19327 D1 177.40176 D2 2.29081 D3 -0.81302 D4 -1.94429 D5 179.6069 D6 -179.57282 D7 177.77785 D8 177.36362 D9 86.06264 D10 -153.4267 D11 -33.13095 D12 178.33614 D13 76.07481 D14 72.27169 D15 -59.74458 D16 60.77341 D17 -179.47301 D18 -178.39795 D19 -179.74654 D20 -59.16677 D21 60.59674 D22 59.74473 D23 -153.02361 D24 -32.07006 D25 87.54562 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 1.504901 3 6 0 1.198482 0.000000 2.224106 4 6 0 1.216097 0.053951 3.621214 5 6 0 -0.000970 0.059578 4.295815 6 6 0 -1.201690 0.029860 3.603819 7 6 0 -1.195133 0.013992 2.217302 8 1 0 -2.131350 0.020650 1.670350 9 1 0 -2.140638 0.041671 4.142982 10 1 0 -0.000007 0.108500 5.379177 11 6 0 2.511789 0.146144 4.383138 12 1 0 2.855848 -0.837041 4.714254 13 1 0 3.294470 0.587149 3.766179 14 1 0 2.380614 0.761953 5.273147 15 8 0 2.385986 0.027858 1.528137 16 6 0 3.135095 -1.195780 1.530734 17 6 0 2.465927 -2.241996 0.655440 18 1 0 1.456859 -2.458287 1.010869 19 1 0 2.409600 -1.885584 -0.375075 20 1 0 3.040344 -3.169950 0.673628 21 6 0 4.525074 -0.838767 1.047295 22 1 0 4.977780 -0.090568 1.698558 23 1 0 5.161221 -1.724751 1.031875 24 1 0 4.471049 -0.429895 0.036527 25 1 0 3.187790 -1.570460 2.558713 26 1 0 -0.911149 0.463781 -0.377998 27 1 0 0.861506 0.539794 -0.390278 28 1 0 0.043630 -1.017884 -0.395036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504901 0.000000 3 C 2.526461 1.397717 0.000000 4 C 3.820339 2.441430 1.398260 0.000000 5 C 4.296228 2.791549 2.394621 1.391535 0.000000 6 C 3.799008 2.418761 2.768633 2.417970 1.386172 7 C 2.518922 1.391422 2.393666 2.790447 2.397565 8 H 2.707979 2.137861 3.375626 3.874581 3.381286 9 H 4.663515 3.397578 3.851434 3.397067 2.145195 10 H 5.380271 3.875795 3.376777 2.138298 1.084467 11 C 5.053943 3.822916 2.531314 1.505937 2.515766 12 H 5.575007 4.376808 3.106178 2.162727 3.023314 13 H 5.038093 4.038769 2.667565 2.150570 3.379167 14 H 5.835578 4.521899 3.357776 2.141553 2.668417 15 O 2.833533 2.386262 1.376704 2.397977 3.654942 16 C 3.688069 3.355499 2.379311 3.100723 4.365374 17 C 3.396608 3.439321 3.015572 3.953386 4.963381 18 H 3.031083 2.899944 2.753520 3.630868 4.388140 19 H 3.082577 3.591088 3.431905 4.599627 5.604615 20 H 4.443653 4.470268 3.980581 4.733886 5.727100 21 C 4.719815 4.624849 3.626931 4.286179 5.643135 22 H 5.260380 4.982369 3.816739 4.227026 5.617494 23 H 5.538748 5.462300 4.483244 5.043060 6.362809 24 H 4.491817 4.725591 3.959798 4.866086 6.195164 25 H 4.378968 3.706598 2.556492 2.766802 3.980293 26 H 1.090031 2.142568 3.381802 4.548278 4.778738 27 H 1.088984 2.150645 2.690712 4.056334 4.788939 28 H 1.092724 2.155865 3.038038 4.319002 4.813211 6 7 8 9 10 6 C 0.000000 7 C 1.386623 0.000000 8 H 2.145379 1.084298 0.000000 9 H 1.082802 2.145458 2.472738 0.000000 10 H 2.145257 3.381525 4.278521 2.472842 0.000000 11 C 3.796155 4.295297 5.379006 4.659793 2.702338 12 H 4.295137 4.834199 5.905347 5.105229 3.080922 13 H 4.533475 4.783730 5.844052 5.475394 3.699249 14 H 4.019393 4.762730 5.821296 4.715697 2.470951 15 O 4.144862 3.646856 4.519579 5.227613 4.531002 16 C 4.960603 4.548164 5.406906 6.015686 5.132302 17 C 5.225484 4.575178 5.223463 6.212771 5.824033 18 H 4.470139 3.821086 4.410814 5.385341 5.271903 19 H 5.704554 4.829380 5.332702 6.695657 6.549351 20 H 6.067920 5.519029 6.157905 7.013808 6.491083 21 C 6.331363 5.900584 6.740532 7.402038 6.335525 22 H 6.467641 6.195554 7.110056 7.527588 6.193944 23 H 7.083798 6.695648 7.525667 8.131198 6.992719 24 H 6.716913 6.087564 6.816453 7.797420 6.987426 25 H 4.787568 4.673014 5.622639 5.788007 4.575585 26 H 4.015915 2.649253 2.425075 4.704156 5.839647 27 H 4.524336 3.362396 3.670543 5.459985 5.849344 28 H 4.317341 3.069791 3.174100 5.146581 5.883212 11 12 13 14 15 11 C 0.000000 12 H 1.093008 0.000000 13 H 1.089822 1.766225 0.000000 14 H 1.090204 1.759259 1.771057 0.000000 15 O 2.860218 3.334691 2.479311 3.816284 0.000000 16 C 3.213328 3.215816 2.863817 4.290410 1.434734 17 C 4.427306 4.312761 4.285702 5.509465 2.433151 18 H 4.389547 4.277928 4.499247 5.421280 2.704026 19 H 5.174838 5.215347 4.903814 6.238005 2.698895 20 H 5.003629 4.669385 4.872807 6.086927 3.374070 21 C 4.018857 4.029008 3.307560 5.001884 2.357530 22 H 3.652959 3.762211 2.750980 4.499972 2.600090 23 H 4.663764 4.434262 4.038076 5.648350 3.319615 24 H 4.802451 4.965457 4.040918 5.763038 2.604213 25 H 2.594654 2.300966 2.474799 3.668765 2.063879 26 H 5.872463 6.466331 5.905647 6.546759 3.833338 27 H 5.065954 5.650604 4.816398 5.867829 2.503284 28 H 5.502519 5.834906 5.519041 6.384169 3.206057 16 17 18 19 20 16 C 0.000000 17 C 1.519372 0.000000 18 H 2.163483 1.091481 0.000000 19 H 2.152738 1.091862 1.776667 0.000000 20 H 2.154288 1.091506 1.768509 1.774039 0.000000 21 C 1.514337 2.522437 3.469599 2.755757 2.788990 22 H 2.155261 3.467873 4.298360 3.757338 3.779780 23 H 2.152640 2.770172 3.776349 3.094640 2.591344 24 H 2.145695 2.772593 3.761523 2.556955 3.156060 25 H 1.095400 2.143477 2.485996 3.051556 2.476621 26 H 4.771739 4.449030 4.009351 4.067788 5.470304 27 H 3.445535 3.377284 3.362462 2.877375 4.431866 28 H 3.646559 2.910236 2.459379 2.520142 3.841058 21 22 23 24 25 21 C 0.000000 22 H 1.090362 0.000000 23 H 1.090820 1.774449 0.000000 24 H 1.091671 1.770386 1.773050 0.000000 25 H 2.146646 2.476693 2.499894 3.051075 0.000000 26 H 5.768936 6.268882 6.606898 5.471612 5.437252 27 H 4.169986 4.658789 5.063421 3.761816 4.308285 28 H 4.711236 5.439568 5.359615 4.487094 4.349220 26 27 28 26 H 0.000000 27 H 1.774327 0.000000 28 H 1.762732 1.759348 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 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 -0.368033 -2.482468 -0.591598 2 6 0 -1.014683 -1.164556 -0.260418 3 6 0 -0.287213 0.027627 -0.316104 4 6 0 -0.886316 1.265534 -0.063530 5 6 0 -2.230232 1.285890 0.296809 6 6 0 -2.963615 0.113108 0.387382 7 6 0 -2.358044 -1.099855 0.096302 8 1 0 -2.934438 -2.017374 0.136689 9 1 0 -4.010408 0.146054 0.662334 10 1 0 -2.707616 2.240651 0.488133 11 6 0 -0.117063 2.551215 -0.215583 12 1 0 0.293454 2.890922 0.738745 13 1 0 0.710459 2.428264 -0.914012 14 1 0 -0.772809 3.339053 -0.586870 15 8 0 1.031625 -0.021509 -0.707980 16 6 0 1.996035 0.193234 0.332337 17 6 0 2.065014 -1.006148 1.262507 18 1 0 1.095742 -1.192923 1.728295 19 1 0 2.366582 -1.894554 0.703978 20 1 0 2.794882 -0.826125 2.053879 21 6 0 3.313212 0.462621 -0.364578 22 1 0 3.230657 1.330384 -1.019605 23 1 0 4.100013 0.646945 0.368127 24 1 0 3.594667 -0.401451 -0.969482 25 1 0 1.697158 1.075639 0.908476 26 1 0 -1.114016 -3.188329 -0.956890 27 1 0 0.404611 -2.358695 -1.348954 28 1 0 0.103690 -2.923594 0.289839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3976841 0.7745599 0.5600290 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 420 symmetry adapted basis functions of A symmetry. 420 basis functions, 632 primitive gaussians, 444 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 724.1972764411 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 420 RedAO= T EigKep= 1.81D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 8.12D-07 NBFU= 419 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) = -503.954824625 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 419 NBasis= 420 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 419 NOA= 45 NOB= 45 NVA= 374 NVB= 374 **** Warning!!: The largest alpha MO coefficient is 0.14176615D+03 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= 28 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= 5.61D-13 3.33D-08 XBig12= 8.68D+01 1.52D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.61D-13 3.33D-08 XBig12= 6.98D-01 2.06D-01. 3 vectors produced by pass 2 Test12= 5.61D-13 3.33D-08 XBig12= 8.55D-03 3.10D-02. 3 vectors produced by pass 3 Test12= 5.61D-13 3.33D-08 XBig12= 1.14D-04 2.76D-03. 3 vectors produced by pass 4 Test12= 5.61D-13 3.33D-08 XBig12= 9.31D-07 1.46D-04. 3 vectors produced by pass 5 Test12= 5.61D-13 3.33D-08 XBig12= 6.79D-09 1.73D-05. 3 vectors produced by pass 6 Test12= 5.61D-13 3.33D-08 XBig12= 6.44D-11 2.23D-06. 3 vectors produced by pass 7 Test12= 5.61D-13 3.33D-08 XBig12= 5.81D-13 1.58D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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 = 167.2106 Anisotropy = 26.1249 XX= 166.5981 YX= -3.7387 ZX= -3.6903 XY= -8.0763 YY= 179.8799 ZY= 10.9763 XZ= 5.0672 YZ= 7.6729 ZZ= 155.1539 Eigenvalues: 151.5781 165.4265 184.6272 2 C Isotropic = 34.0067 Anisotropy = 202.4048 XX= -2.5530 YX= 31.8216 ZX= 48.4342 XY= 17.7465 YY= -49.7079 ZY= -31.9842 XZ= 41.9057 YZ= -29.8432 ZZ= 154.2811 Eigenvalues: -70.3351 3.4120 168.9433 3 C Isotropic = 10.9802 Anisotropy = 147.8965 XX= -80.0881 YX= 1.3260 ZX= 47.1459 XY= 1.0071 YY= 16.5094 ZY= -5.9443 XZ= 50.5767 YZ= -7.8988 ZZ= 96.5192 Eigenvalues: -92.7800 16.1427 109.5779 4 C Isotropic = 35.9478 Anisotropy = 200.2820 XX= -5.7072 YX= -41.9322 ZX= 44.6746 XY= -29.4800 YY= -43.9441 ZY= -6.1303 XZ= 43.8160 YZ= -1.5007 ZZ= 157.4949 Eigenvalues: -67.1714 5.5457 169.4692 5 C Isotropic = 38.5499 Anisotropy = 185.0906 XX= 19.8848 YX= 45.1622 ZX= 40.0678 XY= 37.1458 YY= -54.9254 ZY= -27.9864 XZ= 33.2175 YZ= -31.6773 ZZ= 150.6902 Eigenvalues: -80.9180 34.6241 161.9436 6 C Isotropic = 44.5902 Anisotropy = 198.6368 XX= -62.9006 YX= 0.2549 ZX= 63.4343 XY= 1.0146 YY= 36.2076 ZY= -13.8050 XZ= 57.8528 YZ= -12.7524 ZZ= 160.4636 Eigenvalues: -78.4356 35.1915 177.0147 7 C Isotropic = 39.5129 Anisotropy = 181.3081 XX= 10.4692 YX= -56.5093 ZX= 32.7808 XY= -49.3583 YY= -44.9030 ZY= -9.1443 XZ= 26.5709 YZ= -3.7802 ZZ= 152.9727 Eigenvalues: -77.3874 35.5412 160.3850 8 H Isotropic = 24.2994 Anisotropy = 7.6016 XX= 27.5959 YX= -2.1481 ZX= -1.7651 XY= -3.0564 YY= 23.9657 ZY= 1.0646 XZ= -1.1518 YZ= 1.2166 ZZ= 21.3366 Eigenvalues: 20.8621 22.6690 29.3672 9 H Isotropic = 24.2990 Anisotropy = 5.1141 XX= 23.6820 YX= 0.3140 ZX= -0.5686 XY= 0.2847 YY= 27.6473 ZY= 0.5042 XZ= -0.9087 YZ= 0.5719 ZZ= 21.5678 Eigenvalues: 21.2781 23.9106 27.7085 10 H Isotropic = 24.0706 Anisotropy = 8.1182 XX= 28.0638 YX= 2.1463 ZX= -1.7189 XY= 2.9461 YY= 23.5420 ZY= -0.5671 XZ= -1.1068 YZ= -0.7635 ZZ= 20.6059 Eigenvalues: 20.3309 22.3981 29.4827 11 C Isotropic = 169.9424 Anisotropy = 27.3411 XX= 170.2162 YX= 7.7288 ZX= -5.4676 XY= 11.1319 YY= 181.3367 ZY= -7.6223 XZ= 2.5203 YZ= -5.7918 ZZ= 158.2742 Eigenvalues: 156.3639 165.2935 188.1698 12 H Isotropic = 29.6372 Anisotropy = 7.5083 XX= 29.2384 YX= 0.9776 ZX= 1.7144 XY= 0.7616 YY= 30.5188 ZY= 3.0879 XZ= 2.8654 YZ= 4.6603 ZZ= 29.1546 Eigenvalues: 25.4606 28.8084 34.6428 13 H Isotropic = 29.4556 Anisotropy = 6.1779 XX= 30.9629 YX= -2.7312 ZX= -3.7273 XY= -0.0602 YY= 30.6316 ZY= -1.2642 XZ= -4.5234 YZ= -1.5642 ZZ= 26.7722 Eigenvalues: 23.6987 31.0938 33.5742 14 H Isotropic = 29.8544 Anisotropy = 9.7501 XX= 30.3255 YX= -2.2463 ZX= 0.6057 XY= -3.4248 YY= 33.6526 ZY= -2.3178 XZ= 0.6908 YZ= -4.7249 ZZ= 25.5852 Eigenvalues: 24.2359 28.9728 36.3545 15 O Isotropic = 202.6200 Anisotropy = 107.5819 XX= 189.7132 YX= -8.3514 ZX= -3.2562 XY= -20.3234 YY= 144.8212 ZY= -14.6191 XZ= -11.6906 YZ= -1.3586 ZZ= 273.3257 Eigenvalues: 139.9159 193.6029 274.3413 16 C Isotropic = 109.3421 Anisotropy = 73.8720 XX= 125.7146 YX= 17.7858 ZX= 32.5802 XY= 10.0181 YY= 86.1856 ZY= 3.6057 XZ= 36.9436 YZ= 5.9662 ZZ= 116.1260 Eigenvalues: 79.1783 90.2579 158.5901 17 C Isotropic = 163.7108 Anisotropy = 31.1253 XX= 148.6652 YX= 1.0918 ZX= 2.6445 XY= 4.9904 YY= 175.5397 ZY= -13.0213 XZ= 7.5469 YZ= -11.9782 ZZ= 166.9274 Eigenvalues: 145.7958 160.8755 184.4610 18 H Isotropic = 30.8036 Anisotropy = 4.9094 XX= 32.6911 YX= 0.7144 ZX= -1.2177 XY= 2.3249 YY= 28.4033 ZY= -2.5776 XZ= 0.7806 YZ= -3.5521 ZZ= 31.3165 Eigenvalues: 26.2500 32.0842 34.0765 19 H Isotropic = 31.0612 Anisotropy = 6.0267 XX= 30.3685 YX= -1.0210 ZX= -0.0794 XY= -1.4877 YY= 34.6672 ZY= 1.7461 XZ= 1.1077 YZ= -0.0090 ZZ= 28.1480 Eigenvalues: 27.8400 30.2647 35.0790 20 H Isotropic = 31.3241 Anisotropy = 10.4478 XX= 30.9941 YX= 0.2797 ZX= 3.9913 XY= 0.2163 YY= 28.1477 ZY= -1.0309 XZ= 5.9134 YZ= -1.2869 ZZ= 34.8306 Eigenvalues: 26.9516 28.7314 38.2893 21 C Isotropic = 162.2947 Anisotropy = 39.0828 XX= 179.6263 YX= 12.7004 ZX= -11.4416 XY= 6.2269 YY= 147.8140 ZY= -5.2335 XZ= -12.4408 YZ= -7.8556 ZZ= 159.4437 Eigenvalues: 144.2741 154.2600 188.3498 22 H Isotropic = 30.3397 Anisotropy = 8.3107 XX= 29.8593 YX= 1.7747 ZX= -2.7605 XY= 0.6596 YY= 32.3840 ZY= -3.7159 XZ= -1.4712 YZ= -4.5222 ZZ= 28.7758 Eigenvalues: 25.7446 29.3943 35.8802 23 H Isotropic = 30.9692 Anisotropy = 10.0208 XX= 35.6711 YX= 2.5778 ZX= 3.1166 XY= 2.6607 YY= 28.2016 ZY= 0.2707 XZ= 3.2615 YZ= 0.4035 ZZ= 29.0349 Eigenvalues: 26.9756 28.2822 37.6497 24 H Isotropic = 30.6249 Anisotropy = 7.0125 XX= 31.2878 YX= -1.9083 ZX= -3.2936 XY= -1.1441 YY= 30.8410 ZY= 1.8996 XZ= -3.0215 YZ= 2.5983 ZZ= 29.7460 Eigenvalues: 27.0247 29.5501 35.3000 25 H Isotropic = 28.0175 Anisotropy = 4.5625 XX= 27.9484 YX= -0.8350 ZX= 1.8846 XY= -2.8711 YY= 29.9490 ZY= 0.7104 XZ= 3.4971 YZ= 2.7499 ZZ= 26.1551 Eigenvalues: 23.2824 29.7109 31.0592 26 H Isotropic = 30.0428 Anisotropy = 9.6047 XX= 31.1924 YX= 2.4459 ZX= 1.1551 XY= 3.8659 YY= 32.5139 ZY= 2.6690 XZ= 1.2991 YZ= 4.7625 ZZ= 26.4222 Eigenvalues: 24.6526 29.0299 36.4459 27 H Isotropic = 29.4970 Anisotropy = 5.0022 XX= 30.0242 YX= 2.6137 ZX= -2.9288 XY= 0.2998 YY= 29.7301 ZY= 1.9004 XZ= -3.7571 YZ= 2.6061 ZZ= 28.7368 Eigenvalues: 24.5909 31.0683 32.8318 28 H Isotropic = 29.7677 Anisotropy = 6.3654 XX= 29.9551 YX= -0.5788 ZX= 2.2426 XY= -0.8693 YY= 31.5841 ZY= -1.8204 XZ= 3.6302 YZ= -3.2863 ZZ= 27.7638 Eigenvalues: 25.2303 30.0616 34.0113 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.63181 -10.59375 -10.58672 -10.54468 -10.54334 Alpha occ. eigenvalues -- -10.53381 -10.53317 -10.53253 -10.53054 -10.52617 Alpha occ. eigenvalues -- -10.52578 -10.52571 -1.17357 -0.96180 -0.89001 Alpha occ. eigenvalues -- -0.88244 -0.84252 -0.78836 -0.77760 -0.76816 Alpha occ. eigenvalues -- -0.69507 -0.66256 -0.65111 -0.59869 -0.56030 Alpha occ. eigenvalues -- -0.54454 -0.53463 -0.51705 -0.49098 -0.48570 Alpha occ. eigenvalues -- -0.47895 -0.47049 -0.46663 -0.45660 -0.45350 Alpha occ. eigenvalues -- -0.44762 -0.43631 -0.42802 -0.41278 -0.40668 Alpha occ. eigenvalues -- -0.39974 -0.38348 -0.34364 -0.28976 -0.28294 Alpha virt. eigenvalues -- 0.01192 0.01912 0.02142 0.02328 0.03134 Alpha virt. eigenvalues -- 0.03155 0.03756 0.03847 0.05018 0.05513 Alpha virt. eigenvalues -- 0.05866 0.06250 0.06490 0.07997 0.08135 Alpha virt. eigenvalues -- 0.08487 0.08873 0.09195 0.09642 0.09738 Alpha virt. eigenvalues -- 0.11767 0.12311 0.12482 0.13024 0.13281 Alpha virt. eigenvalues -- 0.13610 0.15142 0.15468 0.15771 0.16124 Alpha virt. eigenvalues -- 0.16855 0.17461 0.17975 0.18238 0.18638 Alpha virt. eigenvalues -- 0.19464 0.20099 0.20418 0.20983 0.21148 Alpha virt. eigenvalues -- 0.21886 0.22641 0.22869 0.23148 0.23394 Alpha virt. eigenvalues -- 0.23570 0.24197 0.25001 0.25637 0.25746 Alpha virt. eigenvalues -- 0.25977 0.26238 0.26698 0.27546 0.27694 Alpha virt. eigenvalues -- 0.28140 0.28748 0.29209 0.29503 0.30373 Alpha virt. eigenvalues -- 0.31135 0.31857 0.32127 0.33233 0.34022 Alpha virt. eigenvalues -- 0.34261 0.35024 0.35513 0.37046 0.38724 Alpha virt. eigenvalues -- 0.39368 0.40273 0.40763 0.41112 0.42422 Alpha virt. eigenvalues -- 0.42702 0.44676 0.47608 0.48814 0.49375 Alpha virt. eigenvalues -- 0.50153 0.50828 0.51804 0.53379 0.54142 Alpha virt. eigenvalues -- 0.55171 0.55937 0.56390 0.56560 0.57254 Alpha virt. eigenvalues -- 0.58159 0.58871 0.59501 0.60611 0.61162 Alpha virt. eigenvalues -- 0.61738 0.62815 0.63997 0.64227 0.65498 Alpha virt. eigenvalues -- 0.65990 0.66150 0.67083 0.67188 0.67960 Alpha virt. eigenvalues -- 0.68880 0.69213 0.69581 0.70585 0.70768 Alpha virt. eigenvalues -- 0.71747 0.72076 0.72463 0.73319 0.74357 Alpha virt. eigenvalues -- 0.75018 0.75232 0.76374 0.77802 0.78335 Alpha virt. eigenvalues -- 0.78496 0.79594 0.79804 0.80891 0.81630 Alpha virt. eigenvalues -- 0.84269 0.84647 0.85754 0.85935 0.86689 Alpha virt. eigenvalues -- 0.86835 0.88193 0.88782 0.90514 0.91455 Alpha virt. eigenvalues -- 0.92132 0.92768 0.93970 0.96528 0.98284 Alpha virt. eigenvalues -- 0.98959 0.99660 1.01041 1.02163 1.03649 Alpha virt. eigenvalues -- 1.04316 1.06227 1.08192 1.08958 1.09744 Alpha virt. eigenvalues -- 1.11564 1.14027 1.15323 1.17185 1.18381 Alpha virt. eigenvalues -- 1.19282 1.20729 1.21355 1.22858 1.23378 Alpha virt. eigenvalues -- 1.23723 1.26193 1.26298 1.28981 1.29952 Alpha virt. eigenvalues -- 1.30894 1.31684 1.32599 1.34572 1.35372 Alpha virt. eigenvalues -- 1.36062 1.37022 1.37913 1.38384 1.39783 Alpha virt. eigenvalues -- 1.41243 1.41972 1.42769 1.44120 1.44345 Alpha virt. eigenvalues -- 1.47070 1.48495 1.50267 1.51688 1.53407 Alpha virt. eigenvalues -- 1.53895 1.56096 1.56422 1.57896 1.60299 Alpha virt. eigenvalues -- 1.62707 1.65970 1.66725 1.68666 1.70890 Alpha virt. eigenvalues -- 1.75436 1.76284 1.77167 1.80337 1.82012 Alpha virt. eigenvalues -- 1.82664 1.84269 1.86562 1.88271 1.88834 Alpha virt. eigenvalues -- 1.90382 1.93151 1.94269 1.95612 1.96469 Alpha virt. eigenvalues -- 1.98161 1.99858 2.01593 2.05319 2.06232 Alpha virt. eigenvalues -- 2.08771 2.13591 2.17706 2.22678 2.23080 Alpha virt. eigenvalues -- 2.24881 2.26248 2.27095 2.27633 2.28335 Alpha virt. eigenvalues -- 2.30177 2.31469 2.33667 2.35158 2.36194 Alpha virt. eigenvalues -- 2.37537 2.38523 2.39524 2.40318 2.40511 Alpha virt. eigenvalues -- 2.41921 2.42450 2.42964 2.43696 2.45174 Alpha virt. eigenvalues -- 2.46642 2.48907 2.50472 2.53880 2.54346 Alpha virt. eigenvalues -- 2.59679 2.63388 2.67650 2.69932 2.73285 Alpha virt. eigenvalues -- 2.73748 2.74227 2.75269 2.75513 2.76319 Alpha virt. eigenvalues -- 2.77201 2.79564 2.80055 2.80948 2.81765 Alpha virt. eigenvalues -- 2.84913 2.88295 2.93472 2.93989 2.94345 Alpha virt. eigenvalues -- 2.96542 2.98492 3.01090 3.02363 3.06254 Alpha virt. eigenvalues -- 3.10568 3.12271 3.14452 3.16694 3.18167 Alpha virt. eigenvalues -- 3.19860 3.21921 3.22269 3.22936 3.24600 Alpha virt. eigenvalues -- 3.27351 3.29655 3.30064 3.32033 3.33534 Alpha virt. eigenvalues -- 3.34123 3.35239 3.36051 3.36669 3.37102 Alpha virt. eigenvalues -- 3.39637 3.42262 3.42644 3.45117 3.46761 Alpha virt. eigenvalues -- 3.47765 3.49624 3.50549 3.50640 3.51771 Alpha virt. eigenvalues -- 3.54432 3.56060 3.57728 3.57975 3.59096 Alpha virt. eigenvalues -- 3.60634 3.61162 3.61683 3.62732 3.63550 Alpha virt. eigenvalues -- 3.64201 3.65345 3.67578 3.68120 3.68516 Alpha virt. eigenvalues -- 3.69811 3.70714 3.71339 3.74386 3.74556 Alpha virt. eigenvalues -- 3.76594 3.78364 3.81208 3.83017 3.85431 Alpha virt. eigenvalues -- 3.87939 3.89267 3.92323 3.95201 3.96097 Alpha virt. eigenvalues -- 4.01294 4.05361 4.08302 4.09291 4.13564 Alpha virt. eigenvalues -- 4.18560 4.21323 4.23476 4.24341 4.26827 Alpha virt. eigenvalues -- 4.29000 4.30102 4.30966 4.33980 4.36002 Alpha virt. eigenvalues -- 4.41194 4.44765 4.51866 4.58844 4.64114 Alpha virt. eigenvalues -- 4.68260 4.85350 4.91266 5.28378 5.51679 Alpha virt. eigenvalues -- 5.58926 6.03289 7.07115 7.11172 7.23643 Alpha virt. eigenvalues -- 7.36669 7.55856 23.73430 23.97684 24.03174 Alpha virt. eigenvalues -- 24.06010 24.11779 24.12905 24.17731 24.21957 Alpha virt. eigenvalues -- 24.24049 24.28182 24.40721 50.20789 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.001422 -0.333923 -0.075942 -0.423756 0.170698 0.027902 2 C -0.333923 8.032435 0.073093 -1.696223 -0.183157 -0.125300 3 C -0.075942 0.073093 9.402994 -0.128660 -1.551368 -0.026431 4 C -0.423756 -1.696223 -0.128660 8.345317 0.595577 -0.180183 5 C 0.170698 -0.183157 -1.551368 0.595577 7.525911 0.541735 6 C 0.027902 -0.125300 -0.026431 -0.180183 0.541735 5.337886 7 C -0.698289 0.362523 -1.549291 -0.009978 -0.658335 0.378747 8 H 0.024353 -0.025791 0.013797 -0.022514 0.035549 0.006390 9 H 0.003001 0.010046 -0.010958 0.017699 -0.019426 0.357289 10 H -0.002408 -0.022891 0.016727 -0.030276 0.313262 0.003941 11 C -0.218528 -0.284803 -0.193282 -0.685010 -0.566764 0.011934 12 H 0.001264 0.002791 -0.121089 0.047750 0.118021 -0.003783 13 H 0.002063 0.018838 0.165101 -0.154754 -0.111607 -0.006152 14 H 0.000342 0.003533 0.041503 -0.075524 -0.023269 0.011934 15 O -0.087156 -0.232348 0.382292 0.034993 -0.027279 -0.032422 16 C 0.004890 0.256458 -0.209952 -0.285204 -0.041880 -0.024084 17 C -0.002715 -0.227982 0.001746 0.294319 0.040811 0.002425 18 H -0.016330 0.055975 -0.012361 -0.027608 -0.000174 0.003940 19 H 0.004148 0.000689 0.016845 -0.021074 -0.003007 0.000063 20 H 0.005520 0.004217 -0.020815 0.006049 0.002220 -0.000068 21 C 0.007980 0.051740 -0.075999 -0.083502 0.022315 0.001724 22 H -0.000570 0.012464 -0.008416 -0.015793 -0.001381 -0.000398 23 H 0.000681 0.001288 0.002966 0.001169 0.000302 0.000078 24 H 0.000933 -0.011426 -0.001570 0.006130 0.000073 0.000058 25 H -0.010231 -0.042441 -0.032463 0.060082 0.025782 0.004578 26 H 0.449733 -0.116853 0.079928 0.008950 0.001512 0.010049 27 H 0.473027 -0.148635 0.113335 0.012056 -0.001152 -0.004125 28 H 0.298371 0.076262 -0.147940 -0.001710 0.003913 -0.000098 7 8 9 10 11 12 1 C -0.698289 0.024353 0.003001 -0.002408 -0.218528 0.001264 2 C 0.362523 -0.025791 0.010046 -0.022891 -0.284803 0.002791 3 C -1.549291 0.013797 -0.010958 0.016727 -0.193282 -0.121089 4 C -0.009978 -0.022514 0.017699 -0.030276 -0.685010 0.047750 5 C -0.658335 0.035549 -0.019426 0.313262 -0.566764 0.118021 6 C 0.378747 0.006390 0.357289 0.003941 0.011934 -0.003783 7 C 7.664663 0.307984 -0.017701 0.035223 0.364131 0.002508 8 H 0.307984 0.544790 -0.004650 -0.000439 -0.002679 0.000000 9 H -0.017701 -0.004650 0.546133 -0.004653 0.003054 0.000003 10 H 0.035223 -0.000439 -0.004653 0.543850 0.023272 0.000268 11 C 0.364131 -0.002679 0.003054 0.023272 7.122263 0.323030 12 H 0.002508 0.000000 0.000003 0.000268 0.323030 0.516743 13 H -0.001385 0.000000 0.000015 0.000002 0.445828 -0.031433 14 H -0.001084 0.000000 -0.000034 0.002016 0.406085 -0.024674 15 O -0.037063 -0.000941 0.000161 -0.000752 -0.100258 -0.003293 16 C 0.042018 -0.000317 0.000016 -0.000003 0.033409 -0.013796 17 C -0.020075 -0.000158 0.000138 -0.000054 -0.105138 0.005959 18 H 0.001288 0.000025 0.000000 -0.000008 -0.004581 0.000029 19 H -0.003820 -0.000001 0.000000 0.000000 0.001374 -0.000002 20 H 0.003205 -0.000001 0.000000 0.000000 0.001730 0.000007 21 C 0.011226 -0.000054 -0.000013 -0.000100 0.060819 -0.002918 22 H 0.002144 0.000000 0.000000 -0.000001 0.006374 -0.000003 23 H 0.000048 0.000000 0.000000 0.000000 -0.000305 0.000054 24 H -0.001793 0.000000 0.000000 0.000000 -0.002415 -0.000016 25 H -0.003482 -0.000014 -0.000001 0.000147 0.020325 0.000264 26 H -0.065854 0.002165 -0.000033 0.000001 0.000122 -0.000001 27 H -0.072613 0.000180 0.000013 -0.000003 0.000077 0.000005 28 H 0.132106 0.000307 0.000006 -0.000001 0.001014 -0.000007 13 14 15 16 17 18 1 C 0.002063 0.000342 -0.087156 0.004890 -0.002715 -0.016330 2 C 0.018838 0.003533 -0.232348 0.256458 -0.227982 0.055975 3 C 0.165101 0.041503 0.382292 -0.209952 0.001746 -0.012361 4 C -0.154754 -0.075524 0.034993 -0.285204 0.294319 -0.027608 5 C -0.111607 -0.023269 -0.027279 -0.041880 0.040811 -0.000174 6 C -0.006152 0.011934 -0.032422 -0.024084 0.002425 0.003940 7 C -0.001385 -0.001084 -0.037063 0.042018 -0.020075 0.001288 8 H 0.000000 0.000000 -0.000941 -0.000317 -0.000158 0.000025 9 H 0.000015 -0.000034 0.000161 0.000016 0.000138 0.000000 10 H 0.000002 0.002016 -0.000752 -0.000003 -0.000054 -0.000008 11 C 0.445828 0.406085 -0.100258 0.033409 -0.105138 -0.004581 12 H -0.031433 -0.024674 -0.003293 -0.013796 0.005959 0.000029 13 H 0.503006 -0.021492 0.011963 0.013298 0.004871 0.000026 14 H -0.021492 0.511952 -0.000688 0.004852 -0.000243 -0.000004 15 O 0.011963 -0.000688 8.515210 0.185619 -0.046000 -0.010252 16 C 0.013298 0.004852 0.185619 5.361932 0.102459 0.007952 17 C 0.004871 -0.000243 -0.046000 0.102459 5.739887 0.373124 18 H 0.000026 -0.000004 -0.010252 0.007952 0.373124 0.501390 19 H -0.000009 0.000002 -0.002134 -0.033132 0.408002 -0.028597 20 H -0.000038 -0.000001 0.007886 -0.034141 0.407235 -0.020110 21 C -0.010458 -0.000237 -0.170059 0.251703 -0.360314 0.011818 22 H 0.001047 -0.000016 -0.002288 -0.023783 0.022154 -0.000323 23 H -0.000040 0.000001 0.014079 -0.066292 -0.020394 0.000111 24 H -0.000090 0.000002 -0.009151 0.018064 0.002530 -0.000283 25 H -0.005437 0.000473 -0.061154 0.416475 -0.041164 -0.007714 26 H -0.000001 0.000000 0.000456 -0.005474 0.004516 0.000018 27 H 0.000009 -0.000001 -0.003267 0.012951 -0.005841 0.000327 28 H 0.000006 0.000000 -0.004349 0.000937 -0.000420 -0.002141 19 20 21 22 23 24 1 C 0.004148 0.005520 0.007980 -0.000570 0.000681 0.000933 2 C 0.000689 0.004217 0.051740 0.012464 0.001288 -0.011426 3 C 0.016845 -0.020815 -0.075999 -0.008416 0.002966 -0.001570 4 C -0.021074 0.006049 -0.083502 -0.015793 0.001169 0.006130 5 C -0.003007 0.002220 0.022315 -0.001381 0.000302 0.000073 6 C 0.000063 -0.000068 0.001724 -0.000398 0.000078 0.000058 7 C -0.003820 0.003205 0.011226 0.002144 0.000048 -0.001793 8 H -0.000001 -0.000001 -0.000054 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 -0.000013 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 -0.000100 -0.000001 0.000000 0.000000 11 C 0.001374 0.001730 0.060819 0.006374 -0.000305 -0.002415 12 H -0.000002 0.000007 -0.002918 -0.000003 0.000054 -0.000016 13 H -0.000009 -0.000038 -0.010458 0.001047 -0.000040 -0.000090 14 H 0.000002 -0.000001 -0.000237 -0.000016 0.000001 0.000002 15 O -0.002134 0.007886 -0.170059 -0.002288 0.014079 -0.009151 16 C -0.033132 -0.034141 0.251703 -0.023783 -0.066292 0.018064 17 C 0.408002 0.407235 -0.360314 0.022154 -0.020394 0.002530 18 H -0.028597 -0.020110 0.011818 -0.000323 0.000111 -0.000283 19 H 0.505135 -0.025179 0.003196 -0.000299 0.000129 0.002792 20 H -0.025179 0.504422 -0.006284 -0.000071 0.000496 -0.000037 21 C 0.003196 -0.006284 5.614055 0.391944 0.446041 0.371424 22 H -0.000299 -0.000071 0.391944 0.512302 -0.022249 -0.026082 23 H 0.000129 0.000496 0.446041 -0.022249 0.513525 -0.028118 24 H 0.002792 -0.000037 0.371424 -0.026082 -0.028118 0.504326 25 H 0.007140 -0.002996 -0.055341 -0.007082 -0.005414 0.007098 26 H 0.000108 -0.000011 -0.000353 0.000000 0.000000 -0.000001 27 H -0.000125 -0.000108 -0.000639 -0.000005 -0.000003 0.000002 28 H -0.001053 0.000198 0.000846 -0.000004 -0.000002 0.000007 25 26 27 28 1 C -0.010231 0.449733 0.473027 0.298371 2 C -0.042441 -0.116853 -0.148635 0.076262 3 C -0.032463 0.079928 0.113335 -0.147940 4 C 0.060082 0.008950 0.012056 -0.001710 5 C 0.025782 0.001512 -0.001152 0.003913 6 C 0.004578 0.010049 -0.004125 -0.000098 7 C -0.003482 -0.065854 -0.072613 0.132106 8 H -0.000014 0.002165 0.000180 0.000307 9 H -0.000001 -0.000033 0.000013 0.000006 10 H 0.000147 0.000001 -0.000003 -0.000001 11 C 0.020325 0.000122 0.000077 0.001014 12 H 0.000264 -0.000001 0.000005 -0.000007 13 H -0.005437 -0.000001 0.000009 0.000006 14 H 0.000473 0.000000 -0.000001 0.000000 15 O -0.061154 0.000456 -0.003267 -0.004349 16 C 0.416475 -0.005474 0.012951 0.000937 17 C -0.041164 0.004516 -0.005841 -0.000420 18 H -0.007714 0.000018 0.000327 -0.002141 19 H 0.007140 0.000108 -0.000125 -0.001053 20 H -0.002996 -0.000011 -0.000108 0.000198 21 C -0.055341 -0.000353 -0.000639 0.000846 22 H -0.007082 0.000000 -0.000005 -0.000004 23 H -0.005414 0.000000 -0.000003 -0.000002 24 H 0.007098 -0.000001 0.000002 0.000007 25 H 0.598898 0.000019 -0.000136 0.000037 26 H 0.000019 0.515197 -0.020392 -0.023650 27 H -0.000136 -0.020392 0.494654 -0.033590 28 H 0.000037 -0.023650 -0.033590 0.525914 Mulliken charges: 1 1 C -0.606478 2 C 0.489421 3 C -0.143791 4 C 0.411676 5 C -0.208882 6 C -0.297627 7 C -0.167050 8 H 0.122020 9 H 0.119896 10 H 0.122879 11 C -0.661077 12 H 0.182318 13 H 0.176823 14 H 0.164573 15 O -0.321806 16 C 0.025025 17 C -0.579676 18 H 0.174464 19 H 0.168807 20 H 0.166673 21 C -0.480560 22 H 0.160335 23 H 0.161851 24 H 0.167543 25 H 0.133750 26 H 0.159850 27 H 0.183999 28 H 0.175044 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.087585 2 C 0.489421 3 C -0.143791 4 C 0.411676 5 C -0.086003 6 C -0.177731 7 C -0.045030 11 C -0.137363 15 O -0.321806 16 C 0.158775 17 C -0.069731 21 C 0.009169 Electronic spatial extent (au): = 2185.5311 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7276 Y= 0.2271 Z= 1.0692 Tot= 1.3131 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.8792 YY= -69.5285 ZZ= -77.9052 XY= 0.5287 XZ= 0.7910 YZ= 0.6688 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5584 YY= 2.9091 ZZ= -5.4676 XY= 0.5287 XZ= 0.7910 YZ= 0.6688 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.5472 YYY= 2.0613 ZZZ= -2.6906 XYY= -4.1339 XXY= -0.0286 XXZ= 7.6074 XZZ= 9.6476 YZZ= 0.2287 YYZ= -2.8376 XYZ= -0.7260 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1719.5684 YYYY= -985.6927 ZZZZ= -262.7021 XXXY= 4.4885 XXXZ= -17.7745 YYYX= -2.4410 YYYZ= 3.1337 ZZZX= 4.7084 ZZZY= 1.1378 XXYY= -447.2209 XXZZ= -352.0277 YYZZ= -211.2647 XXYZ= 6.8587 YYXZ= -2.3252 ZZXY= 1.7176 N-N= 7.241972764411D+02 E-N=-2.619565960959D+03 KE= 5.019138103631D+02 1\1\GINC-COMPUTE-0-1\SP\RM062X\6-311+G(2d,p)\C11H16O1\ZDANOVSKAIA\26-M ay-2017\0\\#N M062X/6-311+G(2d,p) NMR Geom=Connectivity\\8. 2-Isopropo xy-1,3-dimethylbenzene\\0,1\C\C,1,1.504901477\C,2,1.397717367,1,120.96 78065\C,3,1.398260266,2,121.6638254,1,177.4017559,0\C,4,1.391534684,3, 118.2635073,2,2.29080933,0\C,5,1.386171603,4,121.0315058,3,-0.81301543 ,0\C,2,1.391421631,3,118.2321056,4,-1.94429354,0\H,7,1.084298053,2,118 .9091934,3,179.6069033,0\H,6,1.082801748,5,120.1539721,4,-179.5728168, 0\H,5,1.084467115,6,120.0292123,7,177.7778517,0\C,4,1.505936893,5,120. 4635747,6,177.3636152,0\H,11,1.093008227,4,111.6563291,5,86.06264309,0 \H,11,1.089822314,4,110.8707253,5,-153.4266996,0\H,11,1.090204369,4,11 0.1266031,5,-33.13094732,0\O,3,1.376704331,4,119.5688424,5,178.3361402 ,0\C,15,1.434733656,3,115.6069531,4,76.07480946,0\C,16,1.519372079,15, 110.8714654,3,72.27168573,0\H,17,1.091481366,16,110.8561782,15,-59.744 57508,0\H,17,1.091862227,16,109.9787026,15,60.77340674,0\H,17,1.091505 942,16,110.1225616,15,-179.4730111,0\C,16,1.514336529,17,112.4998975,1 8,-178.3979503,0\H,21,1.090361556,16,110.62116,17,-179.7465358,0\H,21, 1.090819769,16,110.3845497,17,-59.16676686,0\H,21,1.091671282,16,109.7 829001,17,60.59674058,0\H,16,1.095400471,17,109.0436905,18,59.74472939 ,0\H,1,1.090031483,2,110.2903329,3,-153.0236134,0\H,1,1.088984213,2,11 1.0011641,3,-32.07006028,0\H,1,1.092724083,2,111.1932718,3,87.54562219 ,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-503.9548246\RMSD=2.665e-09\ Dipole=0.2143995,-0.4675794,0.047801\Quadrupole=1.8234364,-3.4211756,1 .5977392,-1.7113334,0.6906704,0.9802971\PG=C01 [X(C11H16O1)]\\@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 1 hours 5 minutes 39.6 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Fri May 26 10:30:29 2017.