Entering Gaussian System, Link 0=/kemi/kmacke/programs/G09D/g09/g09 Initial command: /kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/5848763/Gau-52162.inp" -scrdir="/scratch/5848763/" Entering Link 1 = /kemi/kmacke/programs/G09D/g09/l1.exe PID= 52167. 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 30-Mar-2017 ****************************************** %mem=192gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=dma-dme-conf2-avtz-default-aVTZ-new-new-new.chk ------------------------------ #int=ultrafine mp2/aug-cc-pvtz ------------------------------ 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=9,16=1,25=1,30=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=1/1; 9/16=-3/6; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ----- Title ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 -2.35888 1.29542 -0.26999 H 0 -2.06225 1.7075 -1.23066 H 0 -3.30005 1.7514 0.0483 H 0 -1.58422 1.50108 0.47319 O 0 -2.52146 -0.10479 -0.44322 C 0 -2.87319 -0.72486 0.78892 H 0 -2.992 -1.78607 0.59108 H 0 -2.08217 -0.57759 1.52812 H 0 -3.81285 -0.31306 1.16519 H 0 -0.95841 -0.86381 -0.80941 O 0 -0.06218 -1.26182 -0.7448 O 0 0.39276 -0.52293 0.43237 C 0 1.63662 0.11766 0.09143 C 0 2.00959 0.79563 1.39989 H 0 2.9561 1.32238 1.28097 H 0 1.24426 1.51587 1.68922 H 0 2.1164 0.05653 2.19295 C 0 1.42986 1.13883 -1.01604 H 0 1.08691 0.64791 -1.92459 H 0 0.69288 1.88277 -0.7126 H 0 2.36907 1.64997 -1.22994 C 0 2.66915 -0.92716 -0.2997 H 0 2.78035 -1.65852 0.50023 H 0 2.36078 -1.44358 -1.20626 H 0 3.63324 -0.44955 -0.47783 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358878 1.295416 -0.269986 2 1 0 -2.062246 1.707499 -1.230656 3 1 0 -3.300047 1.751399 0.048298 4 1 0 -1.584217 1.501076 0.473189 5 8 0 -2.521456 -0.104789 -0.443216 6 6 0 -2.873185 -0.724861 0.788923 7 1 0 -2.991996 -1.786071 0.591081 8 1 0 -2.082169 -0.577594 1.528124 9 1 0 -3.812848 -0.313062 1.165194 10 1 0 -0.958413 -0.863814 -0.809413 11 8 0 -0.062179 -1.261825 -0.744803 12 8 0 0.392761 -0.522932 0.432374 13 6 0 1.636619 0.117664 0.091435 14 6 0 2.009595 0.795627 1.399891 15 1 0 2.956104 1.322383 1.280969 16 1 0 1.244257 1.515874 1.689219 17 1 0 2.116405 0.056527 2.192949 18 6 0 1.429856 1.138832 -1.016038 19 1 0 1.086911 0.647912 -1.924591 20 1 0 0.692882 1.882773 -0.712604 21 1 0 2.369070 1.649969 -1.229943 22 6 0 2.669148 -0.927158 -0.299698 23 1 0 2.780347 -1.658524 0.500229 24 1 0 2.360781 -1.443578 -1.206262 25 1 0 3.633239 -0.449550 -0.477833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086596 0.000000 3 H 1.093172 1.780394 0.000000 4 H 1.093026 1.781632 1.785292 0.000000 5 O 1.420216 2.028627 2.072010 2.072925 0.000000 6 C 2.338229 3.263847 2.619656 2.591509 1.423505 7 H 3.261569 4.048233 3.592103 3.577859 2.029257 8 H 2.611117 3.582306 3.016176 2.383634 2.074294 9 H 2.600186 3.589898 2.402586 2.955802 2.073174 10 H 2.629554 2.829761 3.613621 2.762137 1.775760 11 O 3.469835 3.612923 4.493586 3.381379 2.734544 12 O 3.372123 3.710466 4.353956 2.829614 3.071508 13 C 4.181115 4.237583 5.200157 3.526095 4.198205 14 C 4.703385 4.932664 5.561708 3.777819 4.973752 15 H 5.536715 5.624981 6.390850 4.615078 5.917203 16 H 4.107270 4.415354 4.837230 3.078832 4.621084 17 H 5.256334 5.648708 6.067130 4.328844 5.337147 18 C 3.864663 3.544605 4.886720 3.381368 4.181816 19 H 3.876911 3.394328 4.935116 3.689466 3.972573 20 H 3.139130 2.808884 4.066905 2.595568 3.788791 21 H 4.837428 4.431690 5.812321 4.307122 5.255031 22 C 5.497432 5.494925 6.551875 4.958305 5.257305 23 H 5.977509 6.146282 6.985915 5.388248 5.604756 24 H 5.536595 5.430751 6.620180 5.201399 5.119652 25 H 6.244483 6.136624 7.293246 5.650772 6.164440 6 7 8 9 10 6 C 0.000000 7 H 1.086013 0.000000 8 H 1.092617 1.779396 0.000000 9 H 1.092760 1.781337 1.788000 0.000000 10 H 2.498067 2.635793 2.609374 3.514285 0.000000 11 O 3.246906 3.262399 3.116847 4.314598 0.982763 12 O 3.291551 3.616254 2.707202 4.274134 1.866522 13 C 4.640547 5.029705 4.046832 5.570923 2.917022 14 C 5.150408 5.686409 4.317952 5.931704 4.055100 15 H 6.197897 6.746727 5.390287 6.964682 4.946978 16 H 4.773338 5.482206 3.933658 5.403139 4.093632 17 H 5.241933 5.661882 4.297921 6.029006 4.394964 18 C 5.024679 5.539916 4.664033 5.861034 3.123638 19 H 4.992997 5.374975 4.844190 5.871786 2.777100 20 H 4.665958 5.360814 4.333033 5.352515 3.206225 21 H 6.098924 6.622954 5.690562 6.914208 4.191430 22 C 5.651856 5.794805 5.102759 6.673777 3.663744 23 H 5.737377 5.774466 5.086162 6.761853 4.040427 24 H 5.647275 5.656851 5.288346 6.709364 3.392737 25 H 6.634306 6.842704 6.058560 7.626426 4.622210 11 12 13 14 15 11 O 0.000000 12 O 1.462422 0.000000 13 C 2.342691 1.440065 0.000000 14 C 3.622853 2.299748 1.520132 0.000000 15 H 4.460035 3.270478 2.146480 1.089722 0.000000 16 H 3.917505 2.541935 2.159132 1.090049 1.770460 17 H 3.887758 2.531076 2.156454 1.089320 1.771777 18 C 2.839523 2.436170 1.520536 2.508107 2.763940 19 H 2.521785 2.721764 2.155853 3.453309 3.771526 20 H 3.234137 2.681131 2.157018 2.716294 3.067661 21 H 3.824248 3.374995 2.151855 2.788396 2.599346 22 C 2.787520 2.425132 1.520117 2.508307 2.764288 23 H 3.128486 2.644756 2.151760 2.725126 3.086463 24 H 2.473199 2.721363 2.155437 3.453898 3.767130 25 H 3.793043 3.366683 2.152275 2.777145 2.586821 16 17 18 19 20 16 H 0.000000 17 H 1.773155 0.000000 18 C 2.737704 3.455478 0.000000 19 H 3.719911 4.285292 1.088156 0.000000 20 H 2.491462 3.715350 1.090252 1.774557 0.000000 21 H 3.131245 3.784057 1.090476 1.769346 1.769588 22 C 3.457530 2.736138 2.513425 2.761268 3.460034 23 H 3.721568 2.499505 3.456601 3.750616 4.285937 24 H 4.288216 3.723530 2.751664 2.552072 3.753691 25 H 3.777068 3.112873 2.769028 3.127509 3.760391 21 22 23 24 25 21 H 0.000000 22 C 2.756263 0.000000 23 H 3.756164 1.089561 0.000000 24 H 3.093649 1.087952 1.770409 0.000000 25 H 2.563546 1.090556 1.773598 1.771398 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -2.358880 1.295412 -0.269985 2 1 0 -2.062249 1.707497 -1.230656 3 1 0 -3.300050 1.751394 0.048299 4 1 0 -1.584219 1.501074 0.473190 5 8 0 -2.521456 -0.104793 -0.443215 6 6 0 -2.873184 -0.724865 0.788923 7 1 0 -2.991993 -1.786075 0.591081 8 1 0 -2.082169 -0.577597 1.528125 9 1 0 -3.812848 -0.313067 1.165194 10 1 0 -0.958411 -0.863815 -0.809412 11 8 0 -0.062177 -1.261824 -0.744802 12 8 0 0.392762 -0.522931 0.432374 13 6 0 1.636619 0.117667 0.091435 14 6 0 2.009593 0.795631 1.399892 15 1 0 2.956102 1.322388 1.280969 16 1 0 1.244254 1.515876 1.689220 17 1 0 2.116404 0.056531 2.192950 18 6 0 1.429854 1.138835 -1.016037 19 1 0 1.086910 0.647914 -1.924590 20 1 0 0.692879 1.882774 -0.712604 21 1 0 2.369067 1.649973 -1.229942 22 6 0 2.669149 -0.927154 -0.299697 23 1 0 2.780349 -1.658520 0.500229 24 1 0 2.360783 -1.443574 -1.206262 25 1 0 3.633239 -0.449544 -0.477833 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4962394 0.7893977 0.7486979 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 523.4824398081 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.93D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -461.164335532 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0013 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 782 NBasis= 782 NAE= 38 NBE= 38 NFC= 9 NFV= 0 NROrb= 773 NOA= 29 NOB= 29 NVA= 744 NVB= 744 **** Warning!!: The largest alpha MO coefficient is 0.11086393D+03 Fully direct method using O(OVN) memory. JobTyp=1 Pass 1: I= 1 to 29 NPSUse= 24 ParTrn=T ParDer=T DoDerP=F. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6362005128D-01 E2= -0.2145193609D+00 alpha-beta T2 = 0.3887723374D+00 E2= -0.1412380728D+01 beta-beta T2 = 0.6362005128D-01 E2= -0.2145193609D+00 ANorm= 0.1231264569D+01 E2 = -0.1841419450D+01 EUMP2 = -0.46300575498229D+03 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.59942 -20.58902 -20.57665 -11.28090 -11.27858 Alpha occ. eigenvalues -- -11.27475 -11.21241 -11.20826 -11.20261 -1.44355 Alpha occ. eigenvalues -- -1.38837 -1.21049 -1.04971 -0.97775 -0.93884 Alpha occ. eigenvalues -- -0.93574 -0.88816 -0.75374 -0.71086 -0.66514 Alpha occ. eigenvalues -- -0.65321 -0.64792 -0.64666 -0.63327 -0.60102 Alpha occ. eigenvalues -- -0.57152 -0.55887 -0.54350 -0.53649 -0.53455 Alpha occ. eigenvalues -- -0.52472 -0.51362 -0.50350 -0.49596 -0.47313 Alpha occ. eigenvalues -- -0.45619 -0.44078 -0.41889 Alpha virt. eigenvalues -- 0.02721 0.03437 0.03640 0.03885 0.04752 Alpha virt. eigenvalues -- 0.04905 0.05348 0.05770 0.05952 0.06802 Alpha virt. eigenvalues -- 0.06988 0.07683 0.07891 0.08053 0.08620 Alpha virt. eigenvalues -- 0.09800 0.11194 0.11530 0.12226 0.12595 Alpha virt. eigenvalues -- 0.12901 0.13395 0.13551 0.13962 0.14182 Alpha virt. eigenvalues -- 0.14599 0.14686 0.14829 0.15644 0.16107 Alpha virt. eigenvalues -- 0.16383 0.17029 0.17600 0.17793 0.18023 Alpha virt. eigenvalues -- 0.18723 0.19235 0.19416 0.20063 0.20440 Alpha virt. eigenvalues -- 0.21769 0.22154 0.23298 0.23421 0.24363 Alpha virt. eigenvalues -- 0.25170 0.25791 0.26131 0.26939 0.27181 Alpha virt. eigenvalues -- 0.28088 0.28686 0.28961 0.29266 0.30076 Alpha virt. eigenvalues -- 0.30489 0.31408 0.31808 0.32405 0.32506 Alpha virt. eigenvalues -- 0.32679 0.32798 0.33177 0.34005 0.34252 Alpha virt. eigenvalues -- 0.34926 0.35381 0.35702 0.35908 0.36133 Alpha virt. eigenvalues -- 0.36310 0.36450 0.36994 0.37420 0.37952 Alpha virt. eigenvalues -- 0.38266 0.38584 0.39244 0.39417 0.40272 Alpha virt. eigenvalues -- 0.40429 0.40904 0.41506 0.41693 0.42222 Alpha virt. eigenvalues -- 0.42397 0.42906 0.43496 0.44088 0.44438 Alpha virt. eigenvalues -- 0.44807 0.45353 0.45568 0.45805 0.46259 Alpha virt. eigenvalues -- 0.46342 0.46905 0.47431 0.47762 0.48003 Alpha virt. eigenvalues -- 0.48423 0.48590 0.49160 0.49979 0.50252 Alpha virt. eigenvalues -- 0.50568 0.50896 0.51260 0.52322 0.52842 Alpha virt. eigenvalues -- 0.53140 0.53360 0.53947 0.54195 0.54365 Alpha virt. eigenvalues -- 0.54748 0.55043 0.55710 0.56034 0.56177 Alpha virt. eigenvalues -- 0.56971 0.57125 0.58108 0.58148 0.58759 Alpha virt. eigenvalues -- 0.58905 0.59624 0.60283 0.60677 0.60932 Alpha virt. eigenvalues -- 0.61326 0.61993 0.63254 0.63487 0.63821 Alpha virt. eigenvalues -- 0.64456 0.65160 0.65680 0.66143 0.66496 Alpha virt. eigenvalues -- 0.66656 0.67040 0.67607 0.68156 0.69052 Alpha virt. eigenvalues -- 0.69786 0.70643 0.71070 0.73259 0.73827 Alpha virt. eigenvalues -- 0.74406 0.75185 0.75900 0.77280 0.77661 Alpha virt. eigenvalues -- 0.77942 0.79518 0.80312 0.80769 0.81097 Alpha virt. eigenvalues -- 0.82208 0.82487 0.82679 0.82993 0.83743 Alpha virt. eigenvalues -- 0.84181 0.84513 0.85658 0.85881 0.86708 Alpha virt. eigenvalues -- 0.87008 0.87381 0.87751 0.88256 0.89105 Alpha virt. eigenvalues -- 0.89859 0.90210 0.90580 0.90788 0.91589 Alpha virt. eigenvalues -- 0.92499 0.92978 0.94018 0.94453 0.95228 Alpha virt. eigenvalues -- 0.95929 0.96276 0.96864 0.97381 0.97865 Alpha virt. eigenvalues -- 0.98492 0.98637 0.99072 0.99497 1.00270 Alpha virt. eigenvalues -- 1.00857 1.01094 1.01332 1.01786 1.02579 Alpha virt. eigenvalues -- 1.02814 1.03401 1.03776 1.04364 1.04717 Alpha virt. eigenvalues -- 1.05389 1.06046 1.06783 1.06878 1.07764 Alpha virt. eigenvalues -- 1.08068 1.08886 1.09247 1.10403 1.10666 Alpha virt. eigenvalues -- 1.11035 1.12095 1.12924 1.13682 1.13770 Alpha virt. eigenvalues -- 1.14070 1.14495 1.15683 1.16449 1.16772 Alpha virt. eigenvalues -- 1.17610 1.18059 1.18562 1.19258 1.19637 Alpha virt. eigenvalues -- 1.20103 1.20769 1.21404 1.22486 1.22742 Alpha virt. eigenvalues -- 1.23114 1.24112 1.24414 1.24921 1.24951 Alpha virt. eigenvalues -- 1.25550 1.26326 1.26691 1.27314 1.27996 Alpha virt. eigenvalues -- 1.28713 1.29098 1.29805 1.30003 1.30263 Alpha virt. eigenvalues -- 1.31184 1.31659 1.32527 1.33380 1.34558 Alpha virt. eigenvalues -- 1.35484 1.35734 1.36527 1.36957 1.38017 Alpha virt. eigenvalues -- 1.38426 1.39152 1.40030 1.41356 1.41463 Alpha virt. eigenvalues -- 1.42891 1.43587 1.44049 1.44271 1.45564 Alpha virt. eigenvalues -- 1.46599 1.46809 1.47508 1.48341 1.49029 Alpha virt. eigenvalues -- 1.49699 1.50060 1.50382 1.51579 1.51930 Alpha virt. eigenvalues -- 1.53286 1.54168 1.54597 1.55317 1.55746 Alpha virt. eigenvalues -- 1.57561 1.57660 1.58528 1.59041 1.59287 Alpha virt. eigenvalues -- 1.60460 1.61241 1.61887 1.62884 1.63252 Alpha virt. eigenvalues -- 1.64088 1.64644 1.65314 1.66070 1.66712 Alpha virt. eigenvalues -- 1.66820 1.67157 1.68009 1.68927 1.69784 Alpha virt. eigenvalues -- 1.70388 1.70993 1.71103 1.72996 1.73452 Alpha virt. eigenvalues -- 1.73656 1.73713 1.74600 1.75722 1.76299 Alpha virt. eigenvalues -- 1.76543 1.76994 1.77571 1.78138 1.78550 Alpha virt. eigenvalues -- 1.79310 1.79475 1.80136 1.80959 1.81398 Alpha virt. eigenvalues -- 1.81695 1.82435 1.82904 1.84071 1.85000 Alpha virt. eigenvalues -- 1.85912 1.87397 1.87734 1.88420 1.88550 Alpha virt. eigenvalues -- 1.89588 1.91020 1.91441 1.91997 1.92234 Alpha virt. eigenvalues -- 1.92972 1.94008 1.94401 1.95425 1.96831 Alpha virt. eigenvalues -- 1.97290 1.97560 1.98976 1.99679 2.00253 Alpha virt. eigenvalues -- 2.01105 2.02195 2.02396 2.03479 2.05192 Alpha virt. eigenvalues -- 2.05792 2.06353 2.07857 2.09238 2.09588 Alpha virt. eigenvalues -- 2.10338 2.11404 2.12387 2.13234 2.14454 Alpha virt. eigenvalues -- 2.14615 2.15507 2.16144 2.17231 2.17673 Alpha virt. eigenvalues -- 2.18668 2.19630 2.20238 2.21539 2.21922 Alpha virt. eigenvalues -- 2.23145 2.23913 2.24504 2.25141 2.25578 Alpha virt. eigenvalues -- 2.26797 2.27534 2.27987 2.28453 2.29434 Alpha virt. eigenvalues -- 2.30955 2.31748 2.32568 2.33024 2.34015 Alpha virt. eigenvalues -- 2.34796 2.35636 2.37706 2.38614 2.39414 Alpha virt. eigenvalues -- 2.40648 2.41028 2.43175 2.44641 2.45643 Alpha virt. eigenvalues -- 2.47256 2.48561 2.50178 2.51358 2.51936 Alpha virt. eigenvalues -- 2.55398 2.55790 2.56436 2.57822 2.59011 Alpha virt. eigenvalues -- 2.61358 2.62440 2.64676 2.65518 2.66943 Alpha virt. eigenvalues -- 2.69190 2.72227 2.72931 2.73979 2.75831 Alpha virt. eigenvalues -- 2.77818 2.78287 2.79897 2.81836 2.84516 Alpha virt. eigenvalues -- 2.86637 2.88121 2.88954 2.89487 2.92267 Alpha virt. eigenvalues -- 2.94287 2.94936 2.98579 2.99786 3.00861 Alpha virt. eigenvalues -- 3.04292 3.05323 3.06359 3.07953 3.11208 Alpha virt. eigenvalues -- 3.11909 3.13042 3.15912 3.18002 3.21383 Alpha virt. eigenvalues -- 3.25632 3.26329 3.27670 3.29845 3.31740 Alpha virt. eigenvalues -- 3.32186 3.34572 3.39347 3.40234 3.42952 Alpha virt. eigenvalues -- 3.43928 3.45939 3.47153 3.47770 3.51243 Alpha virt. eigenvalues -- 3.52012 3.53584 3.53644 3.54865 3.55476 Alpha virt. eigenvalues -- 3.56424 3.58364 3.60241 3.62276 3.63307 Alpha virt. eigenvalues -- 3.64658 3.64869 3.66159 3.67509 3.68152 Alpha virt. eigenvalues -- 3.68417 3.69527 3.69694 3.72493 3.74429 Alpha virt. eigenvalues -- 3.75185 3.76753 3.77132 3.77962 3.80124 Alpha virt. eigenvalues -- 3.80318 3.81413 3.82112 3.82704 3.83298 Alpha virt. eigenvalues -- 3.83800 3.84226 3.85744 3.86402 3.87057 Alpha virt. eigenvalues -- 3.88253 3.89175 3.90403 3.91029 3.91989 Alpha virt. eigenvalues -- 3.92583 3.93531 3.94320 3.95391 3.96586 Alpha virt. eigenvalues -- 3.97357 3.97934 3.99168 4.00978 4.01195 Alpha virt. eigenvalues -- 4.02634 4.03150 4.03776 4.05097 4.05766 Alpha virt. eigenvalues -- 4.07407 4.08295 4.09260 4.09901 4.11566 Alpha virt. eigenvalues -- 4.11652 4.13764 4.14529 4.15526 4.16761 Alpha virt. eigenvalues -- 4.17102 4.18368 4.19707 4.20462 4.21735 Alpha virt. eigenvalues -- 4.22095 4.22654 4.23474 4.24623 4.25332 Alpha virt. eigenvalues -- 4.27223 4.27607 4.28542 4.29172 4.30219 Alpha virt. eigenvalues -- 4.30490 4.30930 4.31711 4.33368 4.35372 Alpha virt. eigenvalues -- 4.36326 4.36931 4.38009 4.39470 4.40588 Alpha virt. eigenvalues -- 4.42820 4.42939 4.44252 4.45184 4.46730 Alpha virt. eigenvalues -- 4.47512 4.49681 4.50931 4.51153 4.53529 Alpha virt. eigenvalues -- 4.54380 4.55378 4.57019 4.57756 4.58653 Alpha virt. eigenvalues -- 4.62819 4.63866 4.64368 4.65167 4.66144 Alpha virt. eigenvalues -- 4.67317 4.67709 4.69310 4.70490 4.71182 Alpha virt. eigenvalues -- 4.73835 4.75652 4.76246 4.77441 4.77822 Alpha virt. eigenvalues -- 4.81414 4.82043 4.84349 4.85395 4.85518 Alpha virt. eigenvalues -- 4.86535 4.87727 4.88633 4.89253 4.90121 Alpha virt. eigenvalues -- 4.91492 4.92543 4.92891 4.93114 4.94504 Alpha virt. eigenvalues -- 4.95989 4.96293 4.97925 5.00609 5.02312 Alpha virt. eigenvalues -- 5.03498 5.04673 5.05754 5.06903 5.08689 Alpha virt. eigenvalues -- 5.09164 5.10727 5.11703 5.12396 5.13343 Alpha virt. eigenvalues -- 5.15677 5.16266 5.17550 5.19745 5.20452 Alpha virt. eigenvalues -- 5.21719 5.23803 5.25920 5.28251 5.28972 Alpha virt. eigenvalues -- 5.31175 5.32690 5.33095 5.34055 5.34872 Alpha virt. eigenvalues -- 5.35920 5.37488 5.38226 5.38768 5.39502 Alpha virt. eigenvalues -- 5.40793 5.41201 5.42744 5.45142 5.47075 Alpha virt. eigenvalues -- 5.48197 5.49419 5.51214 5.53378 5.54571 Alpha virt. eigenvalues -- 5.56614 5.58372 5.59370 5.59842 5.61676 Alpha virt. eigenvalues -- 5.63547 5.64795 5.65579 5.66684 5.67880 Alpha virt. eigenvalues -- 5.70047 5.70298 5.73184 5.73575 5.74464 Alpha virt. eigenvalues -- 5.77902 5.78486 5.79048 5.80587 5.83174 Alpha virt. eigenvalues -- 5.83968 5.86186 5.87300 5.92251 5.92617 Alpha virt. eigenvalues -- 5.93365 6.03820 6.09117 6.11513 6.11866 Alpha virt. eigenvalues -- 6.12734 6.13152 6.15425 6.15608 6.16002 Alpha virt. eigenvalues -- 6.19135 6.20516 6.23143 6.29436 6.30634 Alpha virt. eigenvalues -- 6.32878 6.35786 6.38448 6.38745 6.39281 Alpha virt. eigenvalues -- 6.42578 6.53562 6.64611 6.65871 6.72556 Alpha virt. eigenvalues -- 6.73442 6.80034 6.80424 6.84026 6.84257 Alpha virt. eigenvalues -- 6.86914 6.89259 6.91618 6.92863 6.97710 Alpha virt. eigenvalues -- 7.02035 7.03200 7.10720 7.11930 7.12364 Alpha virt. eigenvalues -- 7.15287 7.20983 7.22912 7.26259 7.31971 Alpha virt. eigenvalues -- 7.35033 7.36931 7.41799 7.42464 7.44191 Alpha virt. eigenvalues -- 7.47080 7.53483 7.60411 7.62588 7.65132 Alpha virt. eigenvalues -- 7.72302 7.73893 7.76047 7.78334 7.87972 Alpha virt. eigenvalues -- 7.91192 7.93512 8.05231 8.09208 8.24882 Alpha virt. eigenvalues -- 8.32905 8.38002 8.40699 8.71828 8.92872 Alpha virt. eigenvalues -- 15.91427 16.46429 17.00909 18.31111 18.38588 Alpha virt. eigenvalues -- 18.49155 18.74995 18.85886 20.39525 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.832526 0.313074 0.444377 0.233851 0.003168 0.016213 2 H 0.313074 0.299250 -0.013901 -0.004378 0.063045 -0.009949 3 H 0.444377 -0.013901 0.350516 -0.037761 -0.059858 0.001648 4 H 0.233851 -0.004378 -0.037761 0.317189 0.066393 -0.004901 5 O 0.003168 0.063045 -0.059858 0.066393 8.465781 0.110511 6 C 0.016213 -0.009949 0.001648 -0.004901 0.110511 5.733334 7 H -0.002958 -0.003990 0.001313 0.000650 0.028428 0.338708 8 H 0.004804 -0.006127 -0.001088 0.007647 0.009442 0.317849 9 H -0.013319 0.006857 0.014812 -0.015248 -0.018312 0.394095 10 H 0.003926 0.009283 0.002133 -0.008221 -0.057523 0.006374 11 O 0.011747 0.004156 0.006024 -0.000776 -0.135880 -0.006666 12 O -0.004590 -0.003071 0.000374 -0.011549 0.016830 0.005430 13 C -0.007006 -0.009326 0.002333 -0.000122 -0.006713 -0.007316 14 C -0.003276 0.002585 -0.000502 0.001078 -0.004538 0.002920 15 H -0.000249 -0.000165 0.000011 0.000073 0.000496 -0.000183 16 H 0.003526 0.003172 0.000394 -0.003937 -0.002958 0.001340 17 H -0.000810 0.000137 -0.000039 -0.001867 -0.001508 0.001780 18 C -0.009807 0.003651 -0.002540 -0.004716 0.015384 0.000799 19 H 0.002164 -0.001623 0.000910 -0.002612 -0.003421 0.000586 20 H -0.003681 -0.014269 -0.000389 0.008830 0.008575 -0.001614 21 H 0.000848 0.003745 0.000004 -0.004644 -0.002788 0.000964 22 C 0.005200 0.002983 0.001048 -0.004407 -0.008081 -0.001392 23 H 0.000296 0.000094 -0.000020 0.000007 0.000596 -0.000393 24 H 0.000332 0.000332 0.000035 -0.000068 -0.000319 -0.000286 25 H 0.000235 0.000141 0.000100 -0.000139 -0.000720 -0.000150 7 8 9 10 11 12 1 C -0.002958 0.004804 -0.013319 0.003926 0.011747 -0.004590 2 H -0.003990 -0.006127 0.006857 0.009283 0.004156 -0.003071 3 H 0.001313 -0.001088 0.014812 0.002133 0.006024 0.000374 4 H 0.000650 0.007647 -0.015248 -0.008221 -0.000776 -0.011549 5 O 0.028428 0.009442 -0.018312 -0.057523 -0.135880 0.016830 6 C 0.338708 0.317849 0.394095 0.006374 -0.006666 0.005430 7 H 0.264514 0.019564 -0.012107 -0.001436 0.016036 -0.001423 8 H 0.019564 0.241137 -0.015063 0.002014 0.002488 -0.014350 9 H -0.012107 -0.015063 0.327696 0.007350 -0.000492 0.003133 10 H -0.001436 0.002014 0.007350 0.474171 0.158901 0.004332 11 O 0.016036 0.002488 -0.000492 0.158901 8.643969 -0.074065 12 O -0.001423 -0.014350 0.003133 0.004332 -0.074065 8.907928 13 C -0.000002 0.001408 -0.001251 -0.024704 -0.050109 -0.340325 14 C 0.000515 -0.000771 0.000346 0.000486 -0.002379 0.031963 15 H -0.000011 0.000293 -0.000115 -0.000002 0.000925 -0.015050 16 H 0.000047 -0.001281 0.001188 0.002164 -0.000504 0.019258 17 H 0.000185 -0.000350 0.000253 0.000947 -0.002704 0.022361 18 C 0.000136 0.001815 -0.000693 0.011461 0.004108 0.074752 19 H 0.000215 0.000416 0.000100 -0.006463 -0.002562 0.014666 20 H -0.000117 0.001938 -0.000922 -0.003947 -0.022753 0.024149 21 H 0.000142 -0.000893 0.000143 0.001061 0.013732 -0.006412 22 C -0.000499 -0.001454 0.000865 -0.002060 -0.011210 -0.037680 23 H -0.000143 -0.000084 -0.000028 0.000985 0.002315 0.003805 24 H -0.000055 -0.000364 0.000020 0.001536 -0.008542 0.001481 25 H -0.000021 0.000106 0.000051 -0.000293 -0.002019 -0.002390 13 14 15 16 17 18 1 C -0.007006 -0.003276 -0.000249 0.003526 -0.000810 -0.009807 2 H -0.009326 0.002585 -0.000165 0.003172 0.000137 0.003651 3 H 0.002333 -0.000502 0.000011 0.000394 -0.000039 -0.002540 4 H -0.000122 0.001078 0.000073 -0.003937 -0.001867 -0.004716 5 O -0.006713 -0.004538 0.000496 -0.002958 -0.001508 0.015384 6 C -0.007316 0.002920 -0.000183 0.001340 0.001780 0.000799 7 H -0.000002 0.000515 -0.000011 0.000047 0.000185 0.000136 8 H 0.001408 -0.000771 0.000293 -0.001281 -0.000350 0.001815 9 H -0.001251 0.000346 -0.000115 0.001188 0.000253 -0.000693 10 H -0.024704 0.000486 -0.000002 0.002164 0.000947 0.011461 11 O -0.050109 -0.002379 0.000925 -0.000504 -0.002704 0.004108 12 O -0.340325 0.031963 -0.015050 0.019258 0.022361 0.074752 13 C 5.437846 -0.286993 -0.012186 -0.073670 -0.068868 -0.198291 14 C -0.286993 6.220479 0.432326 0.406975 0.452594 0.019824 15 H -0.012186 0.432326 0.317619 0.001854 0.001869 -0.004802 16 H -0.073670 0.406975 0.001854 0.324917 0.033967 -0.012267 17 H -0.068868 0.452594 0.001869 0.033967 0.365356 0.011701 18 C -0.198291 0.019824 -0.004802 -0.012267 0.011701 6.141377 19 H -0.027706 0.007699 0.002311 -0.002274 0.002115 0.406787 20 H 0.027986 -0.055684 -0.003232 -0.027174 -0.006451 0.369269 21 H -0.059741 0.053564 -0.003262 0.009761 0.005226 0.422971 22 C -0.212695 -0.035220 0.007501 0.009443 -0.050535 -0.021080 23 H -0.043214 -0.013514 -0.002358 -0.000778 -0.017392 -0.009649 24 H -0.036118 0.000577 0.001921 0.000130 -0.003306 -0.014645 25 H -0.029021 -0.014973 -0.006320 0.001979 -0.006517 0.014260 19 20 21 22 23 24 1 C 0.002164 -0.003681 0.000848 0.005200 0.000296 0.000332 2 H -0.001623 -0.014269 0.003745 0.002983 0.000094 0.000332 3 H 0.000910 -0.000389 0.000004 0.001048 -0.000020 0.000035 4 H -0.002612 0.008830 -0.004644 -0.004407 0.000007 -0.000068 5 O -0.003421 0.008575 -0.002788 -0.008081 0.000596 -0.000319 6 C 0.000586 -0.001614 0.000964 -0.001392 -0.000393 -0.000286 7 H 0.000215 -0.000117 0.000142 -0.000499 -0.000143 -0.000055 8 H 0.000416 0.001938 -0.000893 -0.001454 -0.000084 -0.000364 9 H 0.000100 -0.000922 0.000143 0.000865 -0.000028 0.000020 10 H -0.006463 -0.003947 0.001061 -0.002060 0.000985 0.001536 11 O -0.002562 -0.022753 0.013732 -0.011210 0.002315 -0.008542 12 O 0.014666 0.024149 -0.006412 -0.037680 0.003805 0.001481 13 C -0.027706 0.027986 -0.059741 -0.212695 -0.043214 -0.036118 14 C 0.007699 -0.055684 0.053564 -0.035220 -0.013514 0.000577 15 H 0.002311 -0.003232 -0.003262 0.007501 -0.002358 0.001921 16 H -0.002274 -0.027174 0.009761 0.009443 -0.000778 0.000130 17 H 0.002115 -0.006451 0.005226 -0.050535 -0.017392 -0.003306 18 C 0.406787 0.369269 0.422971 -0.021080 -0.009649 -0.014645 19 H 0.346068 0.044222 -0.025633 -0.030699 -0.006356 -0.019509 20 H 0.044222 0.446756 -0.107775 -0.004073 -0.000794 -0.005265 21 H -0.025633 -0.107775 0.499215 0.009006 0.002004 0.008203 22 C -0.030699 -0.004073 0.009006 6.364528 0.461421 0.428542 23 H -0.006356 -0.000794 0.002004 0.461421 0.329100 0.039053 24 H -0.019509 -0.005265 0.008203 0.428542 0.039053 0.296104 25 H -0.002133 0.005424 -0.009728 0.448064 0.013086 0.002868 25 1 C 0.000235 2 H 0.000141 3 H 0.000100 4 H -0.000139 5 O -0.000720 6 C -0.000150 7 H -0.000021 8 H 0.000106 9 H 0.000051 10 H -0.000293 11 O -0.002019 12 O -0.002390 13 C -0.029021 14 C -0.014973 15 H -0.006320 16 H 0.001979 17 H -0.006517 18 C 0.014260 19 H -0.002133 20 H 0.005424 21 H -0.009728 22 C 0.448064 23 H 0.013086 24 H 0.002868 25 H 0.326891 Mulliken charges: 1 1 C -0.830591 2 H 0.354293 3 H 0.290066 4 H 0.469631 5 O -0.486030 6 C -0.899702 7 H 0.352308 8 H 0.430905 9 H 0.320640 10 H 0.417527 11 O -0.543741 12 O -0.619558 13 C 2.025805 14 C -1.216081 15 H 0.280737 16 H 0.304729 17 H 0.261856 18 C -1.219806 19 H 0.302731 20 H 0.320992 21 H 0.190286 22 C -1.317517 23 H 0.241961 24 H 0.307341 25 H 0.261217 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.283400 5 O -0.486030 6 C 0.204150 11 O -0.126213 12 O -0.619558 13 C 2.025805 14 C -0.368759 18 C -0.405797 22 C -0.506998 Electronic spatial extent (au): = 1741.5110 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7088 Y= 2.2399 Z= 0.9079 Tot= 2.5187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.8953 YY= -58.8848 ZZ= -58.8842 XY= -0.1015 XZ= -2.6480 YZ= -1.4627 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6595 YY= -2.3300 ZZ= -2.3295 XY= -0.1015 XZ= -2.6480 YZ= -1.4627 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.6874 YYY= -4.1928 ZZZ= -3.4427 XYY= -11.3002 XXY= 0.5616 XXZ= 9.3825 XZZ= -4.8162 YZZ= -2.6849 YYZ= 0.2998 XYZ= 1.5203 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1559.5031 YYYY= -409.2823 ZZZZ= -312.2547 XXXY= 6.0574 XXXZ= -31.1084 YYYX= 1.6300 YYYZ= -0.9631 ZZZX= 6.2841 ZZZY= -0.1365 XXYY= -315.9461 XXZZ= -323.6594 YYZZ= -120.1372 XXYZ= -8.3183 YYXZ= 3.7647 ZZXY= -3.2778 N-N= 5.234824398081D+02 E-N=-2.129992194639D+03 KE= 4.605761548954D+02 1\1\GINC-NODE220\SP\RMP2-FC\Aug-CC-pVTZ\C6H16O3\ROOT\30-Mar-2017\0\\#i nt=ultrafine mp2/aug-cc-pvtz\\Title\\0,1\C,0,-2.3588777581,1.295415540 3,-0.2699858957\H,0,-2.0622463305,1.7074993784,-1.2306562718\H,0,-3.30 00473588,1.7513988647,0.0482979988\H,0,-1.5842166055,1.5010757742,0.47 31890358\O,0,-2.5214556792,-0.1047893181,-0.4432155374\C,0,-2.87318500 09,-0.7248608374,0.788922811\H,0,-2.9919958706,-1.7860710191,0.5910806 88\H,0,-2.082169375,-0.5775939473,1.5281243293\H,0,-3.812847879,-0.313 0616284,1.165193852\H,0,-0.9584126651,-0.8638135484,-0.8094130442\O,0, -0.0621787422,-1.2618246703,-0.7448029224\O,0,0.3927614848,-0.52293238 82,0.4323736584\C,0,1.6366194708,0.1176644503,0.0914347986\C,0,2.00959 4549,0.7956274903,1.399891256\H,0,2.9561037655,1.3223834115,1.28096869 07\H,0,1.2442567444,1.5158737304,1.6892188954\H,0,2.1164046408,0.05652 73058,2.1929490514\C,0,1.4298562921,1.1388324781,-1.0160379756\H,0,1.0 869106449,0.6479120281,-1.9245907883\H,0,0.6928817097,1.882772598,-0.7 126042147\H,0,2.3690696972,1.649968869,-1.2299431105\C,0,2.6691479868, -0.9271584501,-0.2996980741\H,0,2.7803466071,-1.6585241621,0.500228617 2\H,0,2.3607810782,-1.4435783805,-1.2062623831\H,0,3.6332385936,-0.449 5495691,-0.4778334651\\Version=EM64L-G09RevD.01\State=1-A\HF=-461.1643 355\MP2=-463.005755\RMSD=6.179e-09\PG=C01 [X(C6H16O3)]\\@ Make no judgements where you have no compassion. -- Anne McCaffrey Job cpu time: 0 days 14 hours 25 minutes 0.9 seconds. File lengths (MBytes): RWF= 327 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 30 12:41:29 2017.