Entering Gaussian System, Link 0=/kemi/kmacke/programs/G09D/g09/g09 Initial command: /kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/5848279/Gau-32872.inp" -scrdir="/scratch/5848279/" Entering Link 1 = /kemi/kmacke/programs/G09D/g09/l1.exe PID= 32877. 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=48gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=aug-cc-pVTZ-Camilla-VTZ-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 -2.58393 1.16871 0.17769 H 0 -2.14944 2.05475 -0.27699 H 0 -3.66688 1.1766 0.02607 H 0 -2.37669 1.16956 1.25254 O 0 -1.99853 0.04161 -0.44834 C 0 -2.52088 -1.16891 0.07486 H 0 -2.00054 -1.98321 -0.42144 H 0 -2.35053 -1.2324 1.1538 H 0 -3.59389 -1.24099 -0.12172 H 0 -0.20415 -0.21785 -0.92921 O 0 0.71222 -0.50359 -1.08636 C 0 1.50165 -0.0144 0.00065 C 0 2.91376 -0.50097 -0.2716 H 0 3.59409 -0.16732 0.51218 H 0 2.92945 -1.58972 -0.31341 H 0 3.26041 -0.11372 -1.22924 C 0 0.98241 -0.58331 1.31739 H 0 -0.03795 -0.24055 1.499 H 0 0.98113 -1.67254 1.27583 H 0 1.60462 -0.26311 2.15446 C 0 1.45424 1.50955 0.02774 H 0 0.43079 1.85168 0.19385 H 0 2.0809 1.90766 0.82727 H 0 1.80135 1.90799 -0.92516 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.583930 1.168706 0.177689 2 1 0 -2.149445 2.054748 -0.276992 3 1 0 -3.666877 1.176602 0.026071 4 1 0 -2.376691 1.169557 1.252541 5 8 0 -1.998531 0.041606 -0.448338 6 6 0 -2.520876 -1.168909 0.074864 7 1 0 -2.000542 -1.983214 -0.421438 8 1 0 -2.350532 -1.232401 1.153802 9 1 0 -3.593893 -1.240995 -0.121718 10 1 0 -0.204151 -0.217848 -0.929206 11 8 0 0.712222 -0.503590 -1.086360 12 6 0 1.501651 -0.014399 0.000650 13 6 0 2.913764 -0.500971 -0.271599 14 1 0 3.594093 -0.167320 0.512181 15 1 0 2.929448 -1.589722 -0.313410 16 1 0 3.260406 -0.113723 -1.229242 17 6 0 0.982406 -0.583305 1.317389 18 1 0 -0.037953 -0.240554 1.498999 19 1 0 0.981131 -1.672540 1.275831 20 1 0 1.604619 -0.263109 2.154461 21 6 0 1.454244 1.509550 0.027737 22 1 0 0.430790 1.851679 0.193849 23 1 0 2.080895 1.907657 0.827271 24 1 0 1.801347 1.907989 -0.925165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086547 0.000000 3 H 1.093538 1.779210 0.000000 4 H 1.094648 1.781762 1.780129 0.000000 5 O 1.415965 2.026049 2.072839 2.075637 0.000000 6 C 2.340725 3.264005 2.610962 2.622239 1.418426 7 H 3.260965 4.043287 3.600191 3.589381 2.024999 8 H 2.602419 3.590677 2.967800 2.404129 2.076982 9 H 2.629891 3.601730 2.423209 3.030004 2.072903 10 H 2.968349 3.061739 3.853248 3.377105 1.875726 11 O 3.906279 3.922921 4.820483 4.220339 2.837691 12 C 4.257119 4.205825 5.304038 4.243881 3.529306 13 C 5.763187 5.671667 6.797624 5.753484 4.945327 14 H 6.329678 6.208752 7.400278 6.163248 5.678352 15 H 6.184452 6.251291 7.160957 6.182308 5.192727 16 H 6.146572 5.905551 7.157374 6.291495 5.318868 17 C 4.133668 4.394299 5.136206 3.789494 3.520552 18 H 3.195915 3.589005 4.164966 2.742052 2.777697 19 H 4.689163 5.109251 5.593165 4.399207 3.845704 20 H 4.847851 5.037601 5.864425 4.326294 4.455345 21 C 4.055306 3.657413 5.131933 4.036310 3.781952 22 H 3.091157 2.630692 4.156291 3.077022 3.096831 23 H 4.767453 4.374564 5.849210 4.538251 4.663801 24 H 4.581865 4.006298 5.598326 4.769034 4.260261 6 7 8 9 10 6 C 0.000000 7 H 1.086349 0.000000 8 H 1.094147 1.779774 0.000000 9 H 1.093255 1.783112 1.781283 0.000000 10 H 2.698127 2.569312 3.158353 3.631696 0.000000 11 O 3.499145 3.160775 3.863930 4.474028 0.972669 12 C 4.185586 4.039771 4.201501 5.242526 1.953403 13 C 5.486482 5.135163 5.502688 6.551312 3.199062 14 H 6.211865 5.955590 6.073273 7.295323 4.062857 15 H 5.480316 4.946848 5.491683 6.535467 3.475728 16 H 6.019745 5.641375 6.197819 7.034114 3.479083 17 C 3.762949 3.725754 3.399494 4.842117 2.566839 18 H 3.009138 3.252184 2.539871 4.033895 2.433992 19 H 3.736311 3.444941 3.362825 4.803147 2.895377 20 H 4.707962 4.753020 4.193336 5.758626 3.575290 21 C 4.793532 4.933225 4.823136 5.750784 2.578744 22 H 4.224978 4.582178 4.262489 5.085497 2.438717 23 H 5.586383 5.775490 5.440968 6.558796 3.581120 24 H 5.398979 5.463475 5.605556 6.298431 2.922537 11 12 13 14 15 11 O 0.000000 12 C 1.429720 0.000000 13 C 2.347473 1.518200 0.000000 14 H 3.312641 2.159481 1.090175 0.000000 15 H 2.587127 2.149158 1.089667 1.773861 0.000000 16 H 2.581792 2.148422 1.089588 1.773914 1.768292 17 C 2.420200 1.525474 2.502360 2.764474 2.731914 18 H 2.704817 2.160226 3.451879 3.764430 3.729685 19 H 2.649283 2.155564 2.739011 3.110694 2.515647 20 H 3.370033 2.170566 2.766985 2.581524 3.099267 21 C 2.417550 1.524928 2.502398 2.761437 3.449362 22 H 2.695447 2.160166 3.452067 3.766189 4.282972 23 H 3.368882 2.170973 2.775369 2.587388 3.775295 24 H 2.651017 2.154652 2.732711 3.096256 3.725700 16 17 18 19 20 16 H 0.000000 17 C 3.448931 0.000000 18 H 4.282354 1.091601 0.000000 19 H 3.728323 1.090028 1.771700 0.000000 20 H 3.770065 1.091038 1.768667 1.774041 0.000000 21 C 2.734453 2.503174 2.730225 3.450691 2.772704 22 H 3.727562 2.737840 2.510094 3.727422 3.113551 23 H 3.115520 2.766186 3.091205 3.772068 2.588531 24 H 2.511700 3.450545 3.725028 4.282210 3.773123 21 22 23 24 21 C 0.000000 22 H 1.091835 0.000000 23 H 1.091071 1.768391 0.000000 24 H 1.089613 1.770252 1.774592 0.000000 Stoichiometry C6H16O2 Framework group C1[X(C6H16O2)] Deg. of freedom 66 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 -2.606627 1.133195 0.165627 2 1 0 -2.180175 2.028760 -0.277865 3 1 0 -3.688554 1.129106 0.006751 4 1 0 -2.406580 1.126557 1.241820 5 8 0 -2.003095 0.019331 -0.466839 6 6 0 -2.513818 -1.202397 0.041566 7 1 0 -1.980100 -2.005522 -0.458725 8 1 0 -2.349891 -1.273865 1.120999 9 1 0 -3.584521 -1.285914 -0.162945 10 1 0 -0.202462 -0.213388 -0.937916 11 8 0 0.718421 -0.486285 -1.091497 12 6 0 1.494444 0.002449 0.005328 13 6 0 2.914282 -0.464042 -0.261841 14 1 0 3.585170 -0.129343 0.529592 15 1 0 2.943785 -1.552077 -0.313636 16 1 0 3.262454 -0.063593 -1.213481 17 6 0 0.973552 -0.585131 1.313186 18 1 0 -0.052179 -0.256747 1.491045 19 1 0 0.986102 -1.673861 1.261525 20 1 0 1.586143 -0.265102 2.157389 21 6 0 1.427905 1.525375 0.046219 22 1 0 0.399191 1.853243 0.208554 23 1 0 2.044215 1.923710 0.853639 24 1 0 1.776368 1.936975 -0.900573 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1212520 0.9274389 0.8618495 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 840 symmetry adapted cartesian basis functions of A symmetry. There are 736 symmetry adapted basis functions of A symmetry. 736 basis functions, 1008 primitive gaussians, 840 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 425.7038162259 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 736 RedAO= T EigKep= 2.25D-06 NBF= 736 NBsUse= 736 1.00D-06 EigRej= -1.00D+00 NBFU= 736 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) = -386.378970929 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0011 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: 9 736 NBasis= 736 NAE= 34 NBE= 34 NFC= 8 NFV= 0 NROrb= 728 NOA= 26 NOB= 26 NVA= 702 NVB= 702 **** Warning!!: The largest alpha MO coefficient is 0.11782455D+03 Fully direct method using O(OVN) memory. JobTyp=1 Pass 1: I= 1 to 26 NPSUse= 24 ParTrn=T ParDer=T DoDerP=F. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5481234497D-01 E2= -0.1819239118D+00 alpha-beta T2 = 0.3404439996D+00 E2= -0.1227920458D+01 beta-beta T2 = 0.5481234497D-01 E2= -0.1819239118D+00 ANorm= 0.1204187979D+01 E2 = -0.1591768282D+01 EUMP2 = -0.38797073921075D+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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.57787 -20.52115 -11.28412 -11.28077 -11.26796 Alpha occ. eigenvalues -- -11.20408 -11.20280 -11.19665 -1.39283 -1.33190 Alpha occ. eigenvalues -- -1.05377 -0.98345 -0.93087 -0.92887 -0.89243 Alpha occ. eigenvalues -- -0.75602 -0.68132 -0.67331 -0.65490 -0.64625 Alpha occ. eigenvalues -- -0.61010 -0.60859 -0.56815 -0.56374 -0.54642 Alpha occ. eigenvalues -- -0.53991 -0.52251 -0.50701 -0.50065 -0.49481 Alpha occ. eigenvalues -- -0.48946 -0.45127 -0.43957 -0.41305 Alpha virt. eigenvalues -- 0.02592 0.03469 0.03589 0.03955 0.04826 Alpha virt. eigenvalues -- 0.05026 0.05244 0.05638 0.06080 0.06817 Alpha virt. eigenvalues -- 0.07100 0.07528 0.07938 0.08526 0.08758 Alpha virt. eigenvalues -- 0.09678 0.11356 0.11722 0.12458 0.12740 Alpha virt. eigenvalues -- 0.12958 0.13314 0.13893 0.13962 0.14111 Alpha virt. eigenvalues -- 0.14724 0.15061 0.15496 0.15938 0.16586 Alpha virt. eigenvalues -- 0.16747 0.16992 0.17453 0.17876 0.18207 Alpha virt. eigenvalues -- 0.18861 0.19649 0.19789 0.21208 0.22012 Alpha virt. eigenvalues -- 0.22557 0.22873 0.24052 0.24273 0.24721 Alpha virt. eigenvalues -- 0.25693 0.26177 0.27566 0.27832 0.28331 Alpha virt. eigenvalues -- 0.28573 0.29515 0.30150 0.31012 0.31564 Alpha virt. eigenvalues -- 0.32055 0.32347 0.32635 0.32914 0.33204 Alpha virt. eigenvalues -- 0.33703 0.34025 0.34248 0.35047 0.35363 Alpha virt. eigenvalues -- 0.35749 0.35841 0.36253 0.36558 0.36850 Alpha virt. eigenvalues -- 0.37473 0.37897 0.38279 0.39031 0.39484 Alpha virt. eigenvalues -- 0.40116 0.40404 0.40867 0.41080 0.41287 Alpha virt. eigenvalues -- 0.41812 0.42183 0.42330 0.42928 0.43498 Alpha virt. eigenvalues -- 0.44144 0.44487 0.44800 0.45189 0.45629 Alpha virt. eigenvalues -- 0.46236 0.46436 0.46939 0.47018 0.47338 Alpha virt. eigenvalues -- 0.47788 0.48179 0.48643 0.48932 0.49133 Alpha virt. eigenvalues -- 0.49752 0.49943 0.50504 0.51112 0.51559 Alpha virt. eigenvalues -- 0.51679 0.52153 0.52734 0.53317 0.53579 Alpha virt. eigenvalues -- 0.54273 0.54442 0.54943 0.55377 0.55616 Alpha virt. eigenvalues -- 0.56304 0.56955 0.57571 0.57767 0.58534 Alpha virt. eigenvalues -- 0.58935 0.59905 0.60313 0.60851 0.61286 Alpha virt. eigenvalues -- 0.61678 0.62059 0.62315 0.62666 0.63452 Alpha virt. eigenvalues -- 0.64147 0.64625 0.65098 0.65560 0.66612 Alpha virt. eigenvalues -- 0.67022 0.67792 0.68615 0.69154 0.70559 Alpha virt. eigenvalues -- 0.70895 0.71696 0.73274 0.74081 0.74735 Alpha virt. eigenvalues -- 0.75949 0.76243 0.77628 0.78464 0.78814 Alpha virt. eigenvalues -- 0.79001 0.79340 0.80571 0.81038 0.81393 Alpha virt. eigenvalues -- 0.82478 0.83081 0.83361 0.83595 0.84360 Alpha virt. eigenvalues -- 0.84873 0.85315 0.85712 0.86093 0.86975 Alpha virt. eigenvalues -- 0.87418 0.88681 0.89154 0.89600 0.90124 Alpha virt. eigenvalues -- 0.90747 0.91114 0.91617 0.92178 0.92552 Alpha virt. eigenvalues -- 0.93765 0.94331 0.94679 0.95001 0.95159 Alpha virt. eigenvalues -- 0.96165 0.96730 0.97042 0.97715 0.98168 Alpha virt. eigenvalues -- 0.98620 0.98892 0.99975 1.00319 1.00933 Alpha virt. eigenvalues -- 1.01219 1.01962 1.02678 1.03063 1.03639 Alpha virt. eigenvalues -- 1.04362 1.05090 1.05693 1.06234 1.07000 Alpha virt. eigenvalues -- 1.07257 1.08036 1.08507 1.08641 1.09020 Alpha virt. eigenvalues -- 1.09802 1.10237 1.11525 1.12640 1.12828 Alpha virt. eigenvalues -- 1.13202 1.13549 1.14051 1.14682 1.15032 Alpha virt. eigenvalues -- 1.16246 1.16590 1.17269 1.17808 1.19061 Alpha virt. eigenvalues -- 1.19307 1.20033 1.20292 1.21112 1.21511 Alpha virt. eigenvalues -- 1.22644 1.22998 1.23300 1.23959 1.25222 Alpha virt. eigenvalues -- 1.25566 1.25986 1.26405 1.27024 1.28214 Alpha virt. eigenvalues -- 1.28381 1.28980 1.29424 1.29848 1.30641 Alpha virt. eigenvalues -- 1.30875 1.32035 1.32752 1.33192 1.33705 Alpha virt. eigenvalues -- 1.34762 1.36101 1.36655 1.37088 1.38178 Alpha virt. eigenvalues -- 1.39027 1.40063 1.40562 1.41196 1.41726 Alpha virt. eigenvalues -- 1.42205 1.42717 1.43980 1.44436 1.45268 Alpha virt. eigenvalues -- 1.46230 1.46860 1.47694 1.48057 1.49385 Alpha virt. eigenvalues -- 1.49883 1.50159 1.52026 1.52751 1.52925 Alpha virt. eigenvalues -- 1.53261 1.53796 1.55346 1.55850 1.56551 Alpha virt. eigenvalues -- 1.57175 1.58186 1.58864 1.59739 1.60545 Alpha virt. eigenvalues -- 1.60912 1.62157 1.62360 1.63296 1.64032 Alpha virt. eigenvalues -- 1.64699 1.65135 1.66003 1.66586 1.67243 Alpha virt. eigenvalues -- 1.68068 1.68543 1.69349 1.70072 1.70668 Alpha virt. eigenvalues -- 1.71643 1.72048 1.72677 1.73522 1.73750 Alpha virt. eigenvalues -- 1.74260 1.74940 1.75489 1.76034 1.76809 Alpha virt. eigenvalues -- 1.76961 1.77890 1.78102 1.79178 1.79974 Alpha virt. eigenvalues -- 1.80814 1.81809 1.82080 1.82444 1.83618 Alpha virt. eigenvalues -- 1.83911 1.84362 1.85530 1.86103 1.86752 Alpha virt. eigenvalues -- 1.88078 1.88806 1.89354 1.90191 1.91175 Alpha virt. eigenvalues -- 1.92020 1.92589 1.93413 1.94175 1.94663 Alpha virt. eigenvalues -- 1.95079 1.96045 1.97323 1.97813 1.98889 Alpha virt. eigenvalues -- 1.99504 2.00594 2.00884 2.02062 2.02620 Alpha virt. eigenvalues -- 2.04784 2.05176 2.05327 2.07304 2.07899 Alpha virt. eigenvalues -- 2.08729 2.10216 2.10923 2.11093 2.12809 Alpha virt. eigenvalues -- 2.13947 2.14465 2.16054 2.16272 2.17101 Alpha virt. eigenvalues -- 2.18171 2.19037 2.19223 2.20241 2.21084 Alpha virt. eigenvalues -- 2.21350 2.22309 2.24311 2.25421 2.25489 Alpha virt. eigenvalues -- 2.26035 2.27569 2.28160 2.28925 2.30927 Alpha virt. eigenvalues -- 2.32104 2.32351 2.32769 2.34231 2.35495 Alpha virt. eigenvalues -- 2.35951 2.36680 2.38480 2.39472 2.40993 Alpha virt. eigenvalues -- 2.41409 2.41850 2.43571 2.46230 2.46689 Alpha virt. eigenvalues -- 2.47663 2.48681 2.50534 2.52550 2.52822 Alpha virt. eigenvalues -- 2.54141 2.57285 2.58001 2.61323 2.62128 Alpha virt. eigenvalues -- 2.64005 2.64998 2.69293 2.74006 2.75213 Alpha virt. eigenvalues -- 2.75860 2.77089 2.78610 2.81030 2.83296 Alpha virt. eigenvalues -- 2.85074 2.87099 2.88506 2.92146 2.93755 Alpha virt. eigenvalues -- 2.94510 2.97576 2.99657 3.03965 3.05402 Alpha virt. eigenvalues -- 3.06339 3.08199 3.11263 3.12899 3.14069 Alpha virt. eigenvalues -- 3.18794 3.21809 3.24553 3.25552 3.26784 Alpha virt. eigenvalues -- 3.29554 3.30776 3.31893 3.34585 3.35006 Alpha virt. eigenvalues -- 3.37037 3.38906 3.42653 3.45091 3.48598 Alpha virt. eigenvalues -- 3.51840 3.52356 3.52861 3.54189 3.55224 Alpha virt. eigenvalues -- 3.56229 3.57322 3.58381 3.60764 3.61754 Alpha virt. eigenvalues -- 3.62825 3.63235 3.64417 3.66155 3.67418 Alpha virt. eigenvalues -- 3.68313 3.68771 3.69439 3.72067 3.73813 Alpha virt. eigenvalues -- 3.75457 3.76254 3.76478 3.78238 3.78619 Alpha virt. eigenvalues -- 3.78970 3.80787 3.80935 3.82665 3.83221 Alpha virt. eigenvalues -- 3.83982 3.84153 3.84891 3.86212 3.86951 Alpha virt. eigenvalues -- 3.87960 3.88612 3.89279 3.90578 3.91510 Alpha virt. eigenvalues -- 3.92073 3.93152 3.93412 3.94821 3.95940 Alpha virt. eigenvalues -- 3.97105 3.97662 3.99369 4.00813 4.01610 Alpha virt. eigenvalues -- 4.02420 4.02917 4.03999 4.04693 4.06170 Alpha virt. eigenvalues -- 4.07307 4.07729 4.08758 4.09335 4.10881 Alpha virt. eigenvalues -- 4.12123 4.13787 4.14469 4.15285 4.16896 Alpha virt. eigenvalues -- 4.17736 4.18316 4.20431 4.20863 4.21723 Alpha virt. eigenvalues -- 4.22975 4.24477 4.25419 4.26284 4.27837 Alpha virt. eigenvalues -- 4.27917 4.28798 4.29817 4.30296 4.31217 Alpha virt. eigenvalues -- 4.31862 4.32534 4.33921 4.35067 4.36288 Alpha virt. eigenvalues -- 4.37111 4.38513 4.39211 4.40463 4.41095 Alpha virt. eigenvalues -- 4.42104 4.42470 4.43833 4.44700 4.46736 Alpha virt. eigenvalues -- 4.49099 4.50806 4.53166 4.53635 4.55320 Alpha virt. eigenvalues -- 4.56872 4.58218 4.60380 4.60959 4.62014 Alpha virt. eigenvalues -- 4.63759 4.64044 4.64818 4.65986 4.67169 Alpha virt. eigenvalues -- 4.68096 4.68896 4.70484 4.71308 4.73122 Alpha virt. eigenvalues -- 4.75185 4.75937 4.76814 4.79529 4.81435 Alpha virt. eigenvalues -- 4.82465 4.82694 4.84137 4.85566 4.86575 Alpha virt. eigenvalues -- 4.87267 4.89831 4.91366 4.91735 4.92889 Alpha virt. eigenvalues -- 4.93261 4.93445 4.95351 4.95817 4.97241 Alpha virt. eigenvalues -- 4.99210 5.00141 5.01791 5.03789 5.04369 Alpha virt. eigenvalues -- 5.04987 5.06686 5.07927 5.08696 5.10266 Alpha virt. eigenvalues -- 5.11197 5.12675 5.14295 5.16366 5.17651 Alpha virt. eigenvalues -- 5.18340 5.19647 5.21354 5.23640 5.24253 Alpha virt. eigenvalues -- 5.27275 5.28171 5.30278 5.31506 5.32724 Alpha virt. eigenvalues -- 5.33760 5.35246 5.36744 5.38035 5.38571 Alpha virt. eigenvalues -- 5.39425 5.40619 5.41645 5.42980 5.43731 Alpha virt. eigenvalues -- 5.44726 5.48285 5.49055 5.50415 5.50850 Alpha virt. eigenvalues -- 5.53462 5.55649 5.57530 5.58514 5.59774 Alpha virt. eigenvalues -- 5.61557 5.62306 5.63898 5.65138 5.66006 Alpha virt. eigenvalues -- 5.67890 5.70094 5.70553 5.71388 5.73625 Alpha virt. eigenvalues -- 5.75232 5.76784 5.78319 5.79668 5.80852 Alpha virt. eigenvalues -- 5.82470 5.86660 5.87685 5.89092 5.92083 Alpha virt. eigenvalues -- 5.92680 5.93556 5.95823 6.02637 6.10628 Alpha virt. eigenvalues -- 6.11547 6.11766 6.12709 6.13227 6.14221 Alpha virt. eigenvalues -- 6.16377 6.18609 6.21717 6.23092 6.29290 Alpha virt. eigenvalues -- 6.29799 6.32889 6.36801 6.38129 6.39459 Alpha virt. eigenvalues -- 6.42987 6.44433 6.48969 6.61736 6.71984 Alpha virt. eigenvalues -- 6.80902 6.82248 6.85450 6.87131 6.87652 Alpha virt. eigenvalues -- 6.89340 6.93394 6.96059 7.02010 7.04153 Alpha virt. eigenvalues -- 7.09167 7.12052 7.16871 7.21670 7.24939 Alpha virt. eigenvalues -- 7.26515 7.34679 7.42931 7.51798 7.57757 Alpha virt. eigenvalues -- 7.62555 7.70136 7.71754 7.76520 7.79449 Alpha virt. eigenvalues -- 7.84705 7.90727 7.96038 8.04491 8.19403 Alpha virt. eigenvalues -- 8.31673 8.42323 8.46645 8.88878 16.16174 Alpha virt. eigenvalues -- 17.71063 18.18690 18.36527 18.60670 18.73392 Alpha virt. eigenvalues -- 19.05026 20.16156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.650489 0.313226 0.414433 0.370328 0.044704 0.030695 2 H 0.313226 0.290248 -0.011149 0.012114 0.067170 -0.010604 3 H 0.414433 -0.011149 0.295518 0.003146 -0.048004 0.013430 4 H 0.370328 0.012114 0.003146 0.272153 0.012878 -0.002921 5 O 0.044704 0.067170 -0.048004 0.012878 8.417645 0.101775 6 C 0.030695 -0.010604 0.013430 -0.002921 0.101775 5.602880 7 H -0.005349 -0.004209 0.002718 -0.002132 0.028160 0.326274 8 H 0.001108 -0.005552 0.001864 0.001002 0.007323 0.374039 9 H 0.003658 0.004576 0.001802 -0.002594 0.001161 0.400234 10 H 0.003629 0.001827 0.002177 -0.004329 -0.095497 -0.005991 11 O 0.008586 -0.000706 0.001617 0.002522 -0.149739 0.009841 12 C 0.003922 0.004303 -0.000485 -0.005104 0.017803 -0.004155 13 C 0.001291 0.000788 0.000230 -0.000391 -0.000901 -0.000155 14 H 0.000278 0.000018 0.000014 0.000126 -0.000512 0.000121 15 H 0.000073 0.000003 0.000015 -0.000019 0.000978 0.000137 16 H -0.000024 0.000062 -0.000003 -0.000039 0.000810 0.000014 17 C -0.007878 -0.001799 -0.001499 0.002620 0.013212 -0.003470 18 H -0.005932 0.003291 0.001063 -0.003180 0.002018 -0.004352 19 H -0.001601 -0.000181 -0.000296 0.000388 -0.004425 0.001669 20 H 0.001682 0.000105 0.000191 -0.001023 -0.005821 0.001534 21 C -0.005068 -0.012792 0.001818 0.002787 -0.012533 0.001249 22 H 0.009816 -0.005698 0.000975 0.002017 0.012058 0.000073 23 H -0.001826 -0.001131 0.000100 -0.000289 -0.000713 0.000083 24 H 0.000524 -0.000810 0.000127 -0.000209 -0.003645 -0.000008 7 8 9 10 11 12 1 C -0.005349 0.001108 0.003658 0.003629 0.008586 0.003922 2 H -0.004209 -0.005552 0.004576 0.001827 -0.000706 0.004303 3 H 0.002718 0.001864 0.001802 0.002177 0.001617 -0.000485 4 H -0.002132 0.001002 -0.002594 -0.004329 0.002522 -0.005104 5 O 0.028160 0.007323 0.001161 -0.095497 -0.149739 0.017803 6 C 0.326274 0.374039 0.400234 -0.005991 0.009841 -0.004155 7 H 0.262698 0.014097 0.003310 0.008443 0.012869 0.001658 8 H 0.014097 0.282205 -0.001681 -0.004049 -0.004570 -0.002077 9 H 0.003310 -0.001681 0.285187 -0.000251 0.000454 0.002438 10 H 0.008443 -0.004049 -0.000251 0.613142 -0.077121 0.127264 11 O 0.012869 -0.004570 0.000454 -0.077121 9.496407 -0.534805 12 C 0.001658 -0.002077 0.002438 0.127264 -0.534805 5.194747 13 C -0.000671 -0.000021 0.000160 -0.044447 0.032057 -0.324424 14 H -0.000058 0.000012 0.000026 -0.001380 -0.010641 -0.027819 15 H -0.000134 0.000118 0.000003 -0.003912 0.021693 -0.052476 16 H -0.000123 0.000006 -0.000017 -0.006061 0.031332 -0.059002 17 C -0.000936 0.001826 -0.001378 -0.017031 0.073725 -0.036140 18 H 0.004396 -0.017921 0.004078 -0.005743 0.018840 0.002348 19 H -0.001905 0.000705 0.000235 0.012623 0.002799 -0.027357 20 H 0.000362 -0.000146 0.000024 0.002078 0.002623 0.015094 21 C -0.001077 0.005555 -0.001822 0.028010 0.103463 -0.102845 22 H -0.000283 0.003133 -0.001367 -0.004955 0.015675 -0.035068 23 H 0.000007 0.000138 -0.000047 -0.005593 0.004340 0.007699 24 H 0.000079 0.000081 -0.000015 0.014940 -0.008236 -0.006912 13 14 15 16 17 18 1 C 0.001291 0.000278 0.000073 -0.000024 -0.007878 -0.005932 2 H 0.000788 0.000018 0.000003 0.000062 -0.001799 0.003291 3 H 0.000230 0.000014 0.000015 -0.000003 -0.001499 0.001063 4 H -0.000391 0.000126 -0.000019 -0.000039 0.002620 -0.003180 5 O -0.000901 -0.000512 0.000978 0.000810 0.013212 0.002018 6 C -0.000155 0.000121 0.000137 0.000014 -0.003470 -0.004352 7 H -0.000671 -0.000058 -0.000134 -0.000123 -0.000936 0.004396 8 H -0.000021 0.000012 0.000118 0.000006 0.001826 -0.017921 9 H 0.000160 0.000026 0.000003 -0.000017 -0.001378 0.004078 10 H -0.044447 -0.001380 -0.003912 -0.006061 -0.017031 -0.005743 11 O 0.032057 -0.010641 0.021693 0.031332 0.073725 0.018840 12 C -0.324424 -0.027819 -0.052476 -0.059002 -0.036140 0.002348 13 C 6.302164 0.442093 0.447535 0.449752 0.011959 0.015547 14 H 0.442093 0.310356 0.015261 0.016234 0.000290 0.003771 15 H 0.447535 0.015261 0.302545 0.030888 -0.015325 -0.002708 16 H 0.449752 0.016234 0.030888 0.302344 0.000605 0.000359 17 C 0.011959 0.000290 -0.015325 0.000605 6.227971 0.247713 18 H 0.015547 0.003771 -0.002708 0.000359 0.247713 0.411878 19 H -0.031842 -0.004335 -0.017628 -0.003641 0.463873 -0.002300 20 H -0.003272 -0.006055 0.003247 0.000542 0.395697 -0.063496 21 C -0.004781 0.005257 0.002914 -0.014225 -0.027316 -0.074018 22 H 0.022114 0.005906 0.000591 0.000965 -0.039594 -0.022639 23 H -0.004857 -0.007516 0.000462 -0.001473 0.019109 -0.003190 24 H -0.028591 -0.004367 -0.002845 -0.014484 -0.003468 -0.001799 19 20 21 22 23 24 1 C -0.001601 0.001682 -0.005068 0.009816 -0.001826 0.000524 2 H -0.000181 0.000105 -0.012792 -0.005698 -0.001131 -0.000810 3 H -0.000296 0.000191 0.001818 0.000975 0.000100 0.000127 4 H 0.000388 -0.001023 0.002787 0.002017 -0.000289 -0.000209 5 O -0.004425 -0.005821 -0.012533 0.012058 -0.000713 -0.003645 6 C 0.001669 0.001534 0.001249 0.000073 0.000083 -0.000008 7 H -0.001905 0.000362 -0.001077 -0.000283 0.000007 0.000079 8 H 0.000705 -0.000146 0.005555 0.003133 0.000138 0.000081 9 H 0.000235 0.000024 -0.001822 -0.001367 -0.000047 -0.000015 10 H 0.012623 0.002078 0.028010 -0.004955 -0.005593 0.014940 11 O 0.002799 0.002623 0.103463 0.015675 0.004340 -0.008236 12 C -0.027357 0.015094 -0.102845 -0.035068 0.007699 -0.006912 13 C -0.031842 -0.003272 -0.004781 0.022114 -0.004857 -0.028591 14 H -0.004335 -0.006055 0.005257 0.005906 -0.007516 -0.004367 15 H -0.017628 0.003247 0.002914 0.000591 0.000462 -0.002845 16 H -0.003641 0.000542 -0.014225 0.000965 -0.001473 -0.014484 17 C 0.463873 0.395697 -0.027316 -0.039594 0.019109 -0.003468 18 H -0.002300 -0.063496 -0.074018 -0.022639 -0.003190 -0.001799 19 H 0.355427 -0.012159 -0.003645 -0.002674 0.002321 0.001799 20 H -0.012159 0.427957 0.034371 -0.001339 -0.003779 0.002248 21 C -0.003645 0.034371 6.242176 0.265627 0.428006 0.465494 22 H -0.002674 -0.001339 0.265627 0.376745 -0.042601 -0.008994 23 H 0.002321 -0.003779 0.428006 -0.042601 0.352213 0.018712 24 H 0.001799 0.002248 0.465494 -0.008994 0.018712 0.324376 Mulliken charges: 1 1 C -0.830763 2 H 0.356899 3 H 0.320197 4 H 0.340148 5 O -0.405906 6 C -0.832393 7 H 0.351806 8 H 0.342805 9 H 0.301826 10 H 0.462229 11 O -1.053026 12 C 1.841392 13 C -1.281335 14 H 0.262919 15 H 0.268587 16 H 0.265179 17 C -1.302766 18 H 0.491976 19 H 0.272149 20 H 0.209333 21 C -1.326600 22 H 0.449517 23 H 0.239825 24 H 0.256002 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.186481 5 O -0.405906 6 C 0.164044 11 O -0.590798 12 C 1.841392 13 C -0.484650 17 C -0.329308 21 C -0.381256 Electronic spatial extent (au): = 1511.0912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3833 Y= 0.7716 Z= 2.3734 Tot= 3.4509 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7280 YY= -51.6978 ZZ= -57.0654 XY= 1.0031 XZ= 0.2713 YZ= -1.1180 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1024 YY= 0.1326 ZZ= -5.2350 XY= 1.0031 XZ= 0.2713 YZ= -1.1180 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.5308 YYY= -4.3104 ZZZ= -1.9193 XYY= -10.4872 XXY= 0.6253 XXZ= 1.8642 XZZ= -3.2575 YZZ= 2.3499 YYZ= -2.8009 XYZ= -1.5744 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1377.2138 YYYY= -370.7801 ZZZZ= -241.2114 XXXY= 3.4888 XXXZ= 2.3845 YYYX= -5.7871 YYYZ= 0.0927 ZZZX= 2.2145 ZZZY= 0.8839 XXYY= -288.5282 XXZZ= -278.1242 YYZZ= -102.7186 XXYZ= 2.2895 YYXZ= 2.4474 ZZXY= 5.0461 N-N= 4.257038162259D+02 E-N=-1.756669026516D+03 KE= 3.859364758793D+02 1\1\GINC-NODE232\SP\RMP2-FC\Aug-CC-pVTZ\C6H16O2\ROOT\30-Mar-2017\0\\# int=ultrafine mp2/aug-cc-pvtz\\Title\\0,1\C,0,-2.5839303135,1.16870553 68,0.1776894998\H,0,-2.1494449195,2.0547479638,-0.2769923977\H,0,-3.66 68772735,1.176601847,0.0260709021\H,0,-2.3766907868,1.1695571021,1.252 5406933\O,0,-1.9985307185,0.0416058028,-0.4483379797\C,0,-2.5208759592 ,-1.1689093894,0.074863719\H,0,-2.0005421543,-1.98321398,-0.4214381058 \H,0,-2.3505320722,-1.2324014177,1.1538022962\H,0,-3.5938927296,-1.240 9947293,-0.1217176705\H,0,-0.2041508889,-0.2178480952,-0.9292057233\O, 0,0.712222004,-0.5035903781,-1.0863603541\C,0,1.5016514756,-0.01439940 62,0.0006501213\C,0,2.9137637388,-0.5009711342,-0.2715991123\H,0,3.594 0928697,-0.1673197237,0.5121806139\H,0,2.9294477873,-1.5897223983,-0.3 134097658\H,0,3.2604058362,-0.1137230842,-1.2292419634\C,0,0.982405780 2,-0.5833051793,1.3173892145\H,0,-0.037953011,-0.2405542385,1.49899939 47\H,0,0.9811313665,-1.6725397628,1.2758307004\H,0,1.60461906,-0.26310 8943,2.1544606653\C,0,1.4542437167,1.5095504495,0.027737315\H,0,0.4307 895267,1.8516785135,0.1938493263\H,0,2.0808954615,1.907656767,0.827271 1903\H,0,1.8013472034,1.9079888776,-0.9251645796\\Version=EM64L-G09Rev D.01\State=1-A\HF=-386.3789709\MP2=-387.9707392\RMSD=2.856e-09\PG=C01 [X(C6H16O2)]\\@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 7 hours 33 minutes 53.6 seconds. File lengths (MBytes): RWF= 290 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 30 12:00:17 2017.