Entering Gaussian System, Link 0=/kemi/kmacke/programs/G09D/g09/g09 Initial command: /kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/5848764/Gau-11570.inp" -scrdir="/scratch/5848764/" Entering Link 1 = /kemi/kmacke/programs/G09D/g09/l1.exe PID= 11575. 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 H 0 -0.78576 -0.93288 -0.85368 O 0 -2.32114 -0.24402 -0.29336 C 0 -2.36537 1.14388 -0.59207 C 0 -2.94577 -0.5278 0.94617 H 0 -1.82822 1.28893 -1.52421 H 0 -3.40131 1.47656 -0.69785 H 0 -1.87815 1.72341 0.19701 H 0 -2.86385 -1.59814 1.11359 H 0 -4.00091 -0.24297 0.91837 H 0 -2.45266 0.00818 1.76214 O 0 0.12069 -1.13427 -1.17043 O 0 0.72038 0.17722 -0.96602 C 0 1.58988 0.10596 0.17978 C 0 2.6807 -0.92632 -0.05208 H 0 3.37999 -0.92496 0.78486 H 0 2.2472 -1.91953 -0.14704 H 0 3.22498 -0.69264 -0.96654 C 0 2.16403 1.51273 0.22607 H 0 1.36797 2.24586 0.35579 H 0 2.85782 1.59794 1.06212 H 0 2.69784 1.7331 -0.69748 C 0 0.79104 -0.19833 1.43797 H 0 1.4464 -0.18384 2.30948 H 0 0.01132 0.55145 1.57758 H 0 0.33088 -1.18271 1.36928 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.785762 -0.932875 -0.853675 2 8 0 -2.321143 -0.244015 -0.293360 3 6 0 -2.365371 1.143884 -0.592066 4 6 0 -2.945773 -0.527802 0.946169 5 1 0 -1.828216 1.288925 -1.524213 6 1 0 -3.401308 1.476563 -0.697851 7 1 0 -1.878152 1.723409 0.197009 8 1 0 -2.863854 -1.598144 1.113589 9 1 0 -4.000908 -0.242974 0.918369 10 1 0 -2.452655 0.008183 1.762135 11 8 0 0.120692 -1.134272 -1.170429 12 8 0 0.720376 0.177223 -0.966022 13 6 0 1.589877 0.105959 0.179781 14 6 0 2.680700 -0.926320 -0.052077 15 1 0 3.379991 -0.924956 0.784855 16 1 0 2.247197 -1.919525 -0.147036 17 1 0 3.224980 -0.692636 -0.966536 18 6 0 2.164034 1.512726 0.226070 19 1 0 1.367972 2.245859 0.355788 20 1 0 2.857824 1.597939 1.062125 21 1 0 2.697842 1.733104 -0.697476 22 6 0 0.791042 -0.198326 1.437966 23 1 0 1.446399 -0.183835 2.309480 24 1 0 0.011320 0.551448 1.577580 25 1 0 0.330878 -1.182705 1.369284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.773662 0.000000 3 C 2.622314 1.420368 0.000000 4 C 2.840628 1.416732 2.344689 0.000000 5 H 2.544155 2.026791 1.085574 3.263774 0.000000 6 H 3.559600 2.071415 1.093175 2.632070 1.786813 7 H 3.058283 2.075442 1.093559 2.601731 1.775915 8 H 2.937886 2.026748 3.267486 1.086449 4.045456 9 H 3.735407 2.071207 2.622932 1.093256 3.610196 10 H 3.241386 2.075080 2.615282 1.093730 3.581942 11 O 0.981098 2.743058 3.421258 3.775050 3.129743 12 O 1.874404 3.143367 3.255167 4.194542 2.835979 13 C 2.791213 3.955050 4.161373 4.643396 3.998295 14 C 3.557943 5.053928 5.480891 5.728220 5.234961 15 H 4.476421 5.842017 6.259808 6.340272 6.112159 16 H 3.266750 4.868108 5.555026 5.486249 5.366541 17 H 4.019515 5.604811 5.896190 6.462492 5.456407 18 C 3.980968 4.844869 4.617456 5.549092 4.364818 19 H 4.025633 4.497826 4.006323 5.162377 3.829588 20 H 4.832290 5.661434 5.497661 6.181744 5.361306 21 H 4.389458 5.409484 5.098472 6.297909 4.622336 22 C 2.877063 3.561639 3.985662 3.783412 4.224563 23 H 3.943241 4.579604 4.971056 4.611736 5.252554 24 H 2.957965 3.094117 3.272156 3.210586 3.680881 25 H 2.500169 3.267834 4.065670 3.368140 4.375268 6 7 8 9 10 6 H 0.000000 7 H 1.783735 0.000000 8 H 3.608877 3.583914 0.000000 9 H 2.434850 2.982133 1.779744 0.000000 10 H 3.017882 2.392002 1.780445 1.781041 0.000000 11 O 4.409566 3.745878 3.786744 4.705855 4.065372 12 O 4.329951 3.239704 4.508150 5.100786 4.188024 13 C 5.249831 3.826704 4.859186 5.650145 4.342288 14 C 6.571278 5.278848 5.705454 6.786208 5.524128 15 H 7.345184 5.916711 6.288629 7.413541 5.987118 16 H 6.613805 5.514330 5.274022 6.556274 5.426749 17 H 6.977486 5.764813 6.497751 7.481211 6.338165 18 C 5.641628 4.047777 5.978701 6.447346 5.092834 19 H 4.944492 3.291730 5.767059 5.944381 4.645664 20 H 6.502998 4.815977 6.554021 7.102945 5.587354 21 H 6.104543 4.662609 6.731243 7.168618 5.962605 22 C 4.994273 3.515343 3.927210 4.820245 3.266390 23 H 5.941483 4.376386 4.691344 5.622441 3.941964 24 H 4.204694 2.617169 3.619760 4.142902 2.529895 25 H 5.027322 3.833998 3.231761 4.455422 3.052966 11 12 13 14 15 11 O 0.000000 12 O 1.456510 0.000000 13 C 2.349414 1.440130 0.000000 14 C 2.801356 2.428162 1.519623 0.000000 15 H 3.806570 3.369558 2.152535 1.090626 0.000000 16 H 2.487163 2.719977 2.154406 1.087841 1.772233 17 H 3.142168 2.651357 2.150665 1.089534 1.773520 18 C 3.623818 2.299739 1.520129 2.508636 2.780843 19 H 3.912842 2.538861 2.158563 3.457214 3.779734 20 H 4.465553 3.271162 2.147609 2.764906 2.591242 21 H 3.884229 2.530465 2.155172 2.736671 3.118961 22 C 2.851156 2.434171 1.521104 2.514162 2.767165 23 H 3.843253 3.374372 2.154109 2.766177 2.571482 24 H 3.225704 2.666968 2.155028 3.459071 3.762463 25 H 2.548856 2.730342 2.158854 2.758199 3.115298 16 17 18 19 20 16 H 0.000000 17 H 1.769999 0.000000 18 C 3.453472 2.722414 0.000000 19 H 4.286758 3.719109 1.089966 0.000000 20 H 3.769282 3.081721 1.089768 1.771545 0.000000 21 H 3.721258 2.496895 1.089245 1.772241 1.772021 22 C 2.755929 3.456881 2.506292 2.734593 2.763949 23 H 3.112614 3.762248 2.780992 3.118730 2.592823 24 H 3.752220 4.283443 2.717501 2.490845 3.076268 25 H 2.552334 3.751273 3.454381 3.722605 3.769852 21 22 23 24 25 21 H 0.000000 22 C 3.453465 0.000000 23 H 3.779226 1.090523 0.000000 24 H 3.713434 1.090697 1.770811 0.000000 25 H 4.286719 1.088793 1.768077 1.775610 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 1 0 -0.785762 -0.932875 -0.853675 2 8 0 -2.321143 -0.244015 -0.293360 3 6 0 -2.365371 1.143884 -0.592066 4 6 0 -2.945773 -0.527802 0.946169 5 1 0 -1.828216 1.288925 -1.524213 6 1 0 -3.401308 1.476563 -0.697851 7 1 0 -1.878152 1.723409 0.197009 8 1 0 -2.863854 -1.598144 1.113589 9 1 0 -4.000908 -0.242974 0.918369 10 1 0 -2.452655 0.008183 1.762135 11 8 0 0.120692 -1.134272 -1.170429 12 8 0 0.720376 0.177223 -0.966022 13 6 0 1.589877 0.105959 0.179781 14 6 0 2.680700 -0.926320 -0.052077 15 1 0 3.379991 -0.924956 0.784855 16 1 0 2.247197 -1.919525 -0.147036 17 1 0 3.224980 -0.692636 -0.966536 18 6 0 2.164034 1.512726 0.226070 19 1 0 1.367972 2.245859 0.355788 20 1 0 2.857824 1.597939 1.062125 21 1 0 2.697842 1.733104 -0.697476 22 6 0 0.791042 -0.198326 1.437966 23 1 0 1.446399 -0.183835 2.309480 24 1 0 0.011320 0.551448 1.577580 25 1 0 0.330878 -1.182705 1.369284 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4311078 0.7872635 0.7759384 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 523.7968475108 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= 1.78D-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) = -461.165239711 A.U. after 13 cycles NFock= 13 Conv=0.90D-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 0.11679871D+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 = 0.6352264211D-01 E2= -0.2143415990D+00 alpha-beta T2 = 0.3881894241D+00 E2= -0.1411558920D+01 beta-beta T2 = 0.6352264211D-01 E2= -0.2143415990D+00 ANorm= 0.1230948703D+01 E2 = -0.1840242118D+01 EUMP2 = -0.46300548182894D+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 -- -20.59564 -20.58524 -20.57991 -11.28431 -11.27916 Alpha occ. eigenvalues -- -11.27874 -11.21055 -11.21050 -11.20141 -1.44161 Alpha occ. eigenvalues -- -1.39324 -1.20640 -1.04873 -0.98295 -0.93876 Alpha occ. eigenvalues -- -0.93483 -0.89237 -0.75342 -0.70629 -0.67461 Alpha occ. eigenvalues -- -0.65594 -0.65223 -0.64604 -0.62975 -0.60312 Alpha occ. eigenvalues -- -0.56768 -0.56486 -0.54110 -0.53911 -0.53608 Alpha occ. eigenvalues -- -0.52363 -0.51372 -0.50978 -0.48878 -0.46724 Alpha occ. eigenvalues -- -0.44941 -0.44654 -0.42224 Alpha virt. eigenvalues -- 0.02565 0.03353 0.03493 0.03984 0.04706 Alpha virt. eigenvalues -- 0.04894 0.05233 0.05722 0.06094 0.06805 Alpha virt. eigenvalues -- 0.07031 0.07414 0.07852 0.08368 0.08988 Alpha virt. eigenvalues -- 0.09146 0.11465 0.11771 0.12229 0.12316 Alpha virt. eigenvalues -- 0.12939 0.13307 0.13441 0.13681 0.13932 Alpha virt. eigenvalues -- 0.14465 0.14737 0.15024 0.15798 0.16154 Alpha virt. eigenvalues -- 0.16561 0.16907 0.17368 0.17657 0.18461 Alpha virt. eigenvalues -- 0.19069 0.19109 0.19601 0.20572 0.21238 Alpha virt. eigenvalues -- 0.21853 0.22960 0.23128 0.23543 0.24060 Alpha virt. eigenvalues -- 0.24591 0.25076 0.25368 0.26875 0.27173 Alpha virt. eigenvalues -- 0.28484 0.28541 0.28882 0.29586 0.29917 Alpha virt. eigenvalues -- 0.30432 0.31279 0.31750 0.32319 0.32393 Alpha virt. eigenvalues -- 0.32888 0.33245 0.33647 0.33882 0.34381 Alpha virt. eigenvalues -- 0.34805 0.34991 0.35258 0.35506 0.36022 Alpha virt. eigenvalues -- 0.36354 0.36774 0.37294 0.37418 0.37839 Alpha virt. eigenvalues -- 0.38245 0.38644 0.39089 0.39969 0.40260 Alpha virt. eigenvalues -- 0.40731 0.40984 0.41487 0.41617 0.42104 Alpha virt. eigenvalues -- 0.42341 0.42427 0.43410 0.44104 0.44689 Alpha virt. eigenvalues -- 0.45010 0.45618 0.45817 0.46020 0.46141 Alpha virt. eigenvalues -- 0.46802 0.46868 0.47173 0.47701 0.48066 Alpha virt. eigenvalues -- 0.48649 0.49044 0.49355 0.49723 0.50145 Alpha virt. eigenvalues -- 0.50517 0.50775 0.51068 0.51318 0.52250 Alpha virt. eigenvalues -- 0.52872 0.53392 0.53563 0.53985 0.54246 Alpha virt. eigenvalues -- 0.54690 0.55038 0.55716 0.55890 0.56423 Alpha virt. eigenvalues -- 0.56970 0.57123 0.57337 0.57543 0.58591 Alpha virt. eigenvalues -- 0.58648 0.59431 0.59709 0.60394 0.60728 Alpha virt. eigenvalues -- 0.61634 0.62071 0.62098 0.62517 0.63619 Alpha virt. eigenvalues -- 0.64620 0.64726 0.65377 0.65746 0.66361 Alpha virt. eigenvalues -- 0.67310 0.67474 0.67797 0.68047 0.69327 Alpha virt. eigenvalues -- 0.70064 0.70604 0.71607 0.73072 0.74301 Alpha virt. eigenvalues -- 0.75098 0.76015 0.76336 0.76844 0.78140 Alpha virt. eigenvalues -- 0.78523 0.79514 0.80251 0.81303 0.81906 Alpha virt. eigenvalues -- 0.82559 0.82784 0.83315 0.83842 0.83910 Alpha virt. eigenvalues -- 0.85020 0.85148 0.85649 0.85962 0.86479 Alpha virt. eigenvalues -- 0.86521 0.87463 0.88245 0.89197 0.89373 Alpha virt. eigenvalues -- 0.90361 0.90593 0.90885 0.91389 0.91903 Alpha virt. eigenvalues -- 0.92152 0.93150 0.93771 0.93800 0.94718 Alpha virt. eigenvalues -- 0.95760 0.96168 0.97237 0.97432 0.97852 Alpha virt. eigenvalues -- 0.98548 0.98844 0.99515 0.99661 1.00144 Alpha virt. eigenvalues -- 1.00491 1.00957 1.00992 1.02056 1.02343 Alpha virt. eigenvalues -- 1.02555 1.03321 1.03804 1.04269 1.05071 Alpha virt. eigenvalues -- 1.05366 1.06005 1.07359 1.07406 1.07773 Alpha virt. eigenvalues -- 1.08165 1.09325 1.09813 1.10094 1.10387 Alpha virt. eigenvalues -- 1.11121 1.12077 1.12671 1.13357 1.14681 Alpha virt. eigenvalues -- 1.14875 1.15392 1.16019 1.16082 1.16775 Alpha virt. eigenvalues -- 1.17400 1.17932 1.18478 1.19310 1.20189 Alpha virt. eigenvalues -- 1.20489 1.21295 1.21509 1.22704 1.23103 Alpha virt. eigenvalues -- 1.23338 1.23751 1.23909 1.24224 1.25254 Alpha virt. eigenvalues -- 1.25578 1.25684 1.26708 1.27468 1.28284 Alpha virt. eigenvalues -- 1.28952 1.29163 1.30042 1.30623 1.31088 Alpha virt. eigenvalues -- 1.31683 1.32212 1.32702 1.33628 1.34240 Alpha virt. eigenvalues -- 1.34713 1.35382 1.36773 1.37649 1.38183 Alpha virt. eigenvalues -- 1.38875 1.39888 1.40714 1.41816 1.42101 Alpha virt. eigenvalues -- 1.42679 1.43778 1.44296 1.44487 1.45738 Alpha virt. eigenvalues -- 1.46632 1.46730 1.48306 1.49278 1.49829 Alpha virt. eigenvalues -- 1.50219 1.51154 1.51645 1.52292 1.53023 Alpha virt. eigenvalues -- 1.54061 1.54427 1.54637 1.54783 1.56041 Alpha virt. eigenvalues -- 1.57149 1.57394 1.58747 1.59742 1.60057 Alpha virt. eigenvalues -- 1.60436 1.61608 1.61932 1.62897 1.64023 Alpha virt. eigenvalues -- 1.64552 1.65279 1.66189 1.66861 1.67191 Alpha virt. eigenvalues -- 1.67382 1.68693 1.69064 1.69434 1.70215 Alpha virt. eigenvalues -- 1.70722 1.71859 1.72173 1.72847 1.73092 Alpha virt. eigenvalues -- 1.74076 1.74490 1.75171 1.75366 1.75621 Alpha virt. eigenvalues -- 1.76380 1.76918 1.77431 1.77973 1.78507 Alpha virt. eigenvalues -- 1.79409 1.79956 1.80102 1.80920 1.81431 Alpha virt. eigenvalues -- 1.82416 1.83420 1.83844 1.84102 1.85335 Alpha virt. eigenvalues -- 1.86460 1.86528 1.87718 1.88330 1.88800 Alpha virt. eigenvalues -- 1.89452 1.91008 1.91524 1.92742 1.92831 Alpha virt. eigenvalues -- 1.94028 1.94437 1.95796 1.96291 1.96958 Alpha virt. eigenvalues -- 1.98027 1.98224 1.99042 1.99322 1.99791 Alpha virt. eigenvalues -- 2.00355 2.01921 2.03100 2.03982 2.04627 Alpha virt. eigenvalues -- 2.05473 2.06449 2.07181 2.07767 2.10327 Alpha virt. eigenvalues -- 2.11211 2.12263 2.12768 2.12980 2.13540 Alpha virt. eigenvalues -- 2.15306 2.15980 2.16801 2.17269 2.18343 Alpha virt. eigenvalues -- 2.18777 2.19967 2.21574 2.21876 2.22388 Alpha virt. eigenvalues -- 2.23427 2.23956 2.24302 2.25293 2.26711 Alpha virt. eigenvalues -- 2.27005 2.28818 2.28904 2.30728 2.31523 Alpha virt. eigenvalues -- 2.31995 2.32600 2.33322 2.33584 2.34592 Alpha virt. eigenvalues -- 2.35219 2.36582 2.37443 2.39059 2.39586 Alpha virt. eigenvalues -- 2.40853 2.41875 2.43390 2.44205 2.45794 Alpha virt. eigenvalues -- 2.46247 2.48232 2.50014 2.51290 2.52981 Alpha virt. eigenvalues -- 2.54784 2.55847 2.57195 2.58223 2.59245 Alpha virt. eigenvalues -- 2.60925 2.63193 2.63752 2.65717 2.68592 Alpha virt. eigenvalues -- 2.69515 2.71425 2.72265 2.73210 2.76458 Alpha virt. eigenvalues -- 2.77419 2.78437 2.80919 2.82081 2.85005 Alpha virt. eigenvalues -- 2.85560 2.88925 2.89801 2.90586 2.92679 Alpha virt. eigenvalues -- 2.92920 2.94063 2.98665 3.00343 3.02041 Alpha virt. eigenvalues -- 3.03299 3.06822 3.07853 3.09175 3.12307 Alpha virt. eigenvalues -- 3.13926 3.15746 3.17544 3.19809 3.20641 Alpha virt. eigenvalues -- 3.24210 3.26294 3.27845 3.28287 3.30197 Alpha virt. eigenvalues -- 3.32877 3.35504 3.38568 3.40193 3.41814 Alpha virt. eigenvalues -- 3.42953 3.45065 3.47950 3.48965 3.50867 Alpha virt. eigenvalues -- 3.52049 3.54136 3.54358 3.55179 3.56866 Alpha virt. eigenvalues -- 3.57213 3.58398 3.59538 3.60609 3.64648 Alpha virt. eigenvalues -- 3.65534 3.65963 3.66845 3.67770 3.68296 Alpha virt. eigenvalues -- 3.69246 3.70324 3.70746 3.74313 3.74869 Alpha virt. eigenvalues -- 3.76077 3.77140 3.78005 3.79250 3.80158 Alpha virt. eigenvalues -- 3.80699 3.80801 3.81804 3.82241 3.83762 Alpha virt. eigenvalues -- 3.84376 3.84983 3.86238 3.86937 3.87574 Alpha virt. eigenvalues -- 3.88136 3.89040 3.89839 3.90649 3.91674 Alpha virt. eigenvalues -- 3.92583 3.93685 3.94654 3.95938 3.96823 Alpha virt. eigenvalues -- 3.97126 3.98032 3.98561 4.00255 4.00590 Alpha virt. eigenvalues -- 4.02636 4.02927 4.03778 4.04978 4.05602 Alpha virt. eigenvalues -- 4.06897 4.08533 4.09206 4.10049 4.12464 Alpha virt. eigenvalues -- 4.12530 4.14301 4.15278 4.15620 4.16119 Alpha virt. eigenvalues -- 4.18668 4.19055 4.19794 4.20301 4.21762 Alpha virt. eigenvalues -- 4.22049 4.23276 4.23912 4.24698 4.26227 Alpha virt. eigenvalues -- 4.26956 4.27754 4.28527 4.29389 4.30414 Alpha virt. eigenvalues -- 4.31211 4.31489 4.31831 4.33319 4.34923 Alpha virt. eigenvalues -- 4.36191 4.37412 4.38413 4.38736 4.40819 Alpha virt. eigenvalues -- 4.41242 4.42593 4.44144 4.44938 4.46922 Alpha virt. eigenvalues -- 4.48978 4.49183 4.50275 4.51439 4.52995 Alpha virt. eigenvalues -- 4.53945 4.54668 4.56650 4.58230 4.61370 Alpha virt. eigenvalues -- 4.62280 4.63261 4.64543 4.64976 4.65679 Alpha virt. eigenvalues -- 4.67511 4.68460 4.69639 4.70217 4.71297 Alpha virt. eigenvalues -- 4.72104 4.73010 4.75204 4.76510 4.80428 Alpha virt. eigenvalues -- 4.81028 4.82215 4.83292 4.84503 4.85892 Alpha virt. eigenvalues -- 4.86611 4.88197 4.88977 4.89853 4.90888 Alpha virt. eigenvalues -- 4.91525 4.92037 4.93081 4.93677 4.94463 Alpha virt. eigenvalues -- 4.95201 4.96784 4.97650 5.00434 5.01567 Alpha virt. eigenvalues -- 5.02884 5.04220 5.04754 5.06243 5.07626 Alpha virt. eigenvalues -- 5.08828 5.11277 5.11593 5.11905 5.12829 Alpha virt. eigenvalues -- 5.15655 5.16577 5.17708 5.18367 5.20262 Alpha virt. eigenvalues -- 5.21858 5.25129 5.26238 5.28111 5.29207 Alpha virt. eigenvalues -- 5.30697 5.31461 5.33137 5.34285 5.35433 Alpha virt. eigenvalues -- 5.36538 5.37313 5.38553 5.39465 5.40833 Alpha virt. eigenvalues -- 5.41263 5.42719 5.43467 5.44616 5.46721 Alpha virt. eigenvalues -- 5.47631 5.50748 5.52038 5.54663 5.55229 Alpha virt. eigenvalues -- 5.56457 5.58764 5.59083 5.59984 5.60204 Alpha virt. eigenvalues -- 5.62590 5.63499 5.65336 5.67158 5.69230 Alpha virt. eigenvalues -- 5.69691 5.71458 5.73169 5.74626 5.75688 Alpha virt. eigenvalues -- 5.77020 5.78779 5.79716 5.80815 5.82400 Alpha virt. eigenvalues -- 5.84988 5.85876 5.87909 5.92824 5.93275 Alpha virt. eigenvalues -- 5.93480 6.02477 6.08265 6.11301 6.11899 Alpha virt. eigenvalues -- 6.12298 6.13337 6.13551 6.15403 6.16165 Alpha virt. eigenvalues -- 6.18871 6.21418 6.22768 6.29708 6.30486 Alpha virt. eigenvalues -- 6.32749 6.34907 6.37765 6.38837 6.39378 Alpha virt. eigenvalues -- 6.45214 6.55878 6.60917 6.62896 6.72403 Alpha virt. eigenvalues -- 6.75082 6.81720 6.83200 6.84183 6.85383 Alpha virt. eigenvalues -- 6.86995 6.87961 6.91194 6.93276 6.97346 Alpha virt. eigenvalues -- 7.03130 7.04072 7.06733 7.11336 7.12481 Alpha virt. eigenvalues -- 7.17099 7.19817 7.25171 7.27021 7.29126 Alpha virt. eigenvalues -- 7.35913 7.37175 7.39476 7.45455 7.48389 Alpha virt. eigenvalues -- 7.54279 7.57244 7.59830 7.61872 7.64832 Alpha virt. eigenvalues -- 7.70984 7.74578 7.76373 7.80255 7.85831 Alpha virt. eigenvalues -- 7.94088 7.96738 8.02108 8.11448 8.23435 Alpha virt. eigenvalues -- 8.29420 8.34372 8.41997 8.76634 8.93847 Alpha virt. eigenvalues -- 15.85054 16.56455 17.16282 18.28439 18.38208 Alpha virt. eigenvalues -- 18.67529 18.77366 18.81615 20.40036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.406658 -0.061739 0.001741 -0.004734 0.005674 0.002120 2 O -0.061739 8.410862 0.050007 0.073185 0.037610 -0.021603 3 C 0.001741 0.050007 5.701587 0.030008 0.290477 0.419053 4 C -0.004734 0.073185 0.030008 5.658237 -0.007311 0.002753 5 H 0.005674 0.037610 0.290477 -0.007311 0.275710 -0.011633 6 H 0.002120 -0.021603 0.419053 0.002753 -0.011633 0.306140 7 H -0.007031 0.034166 0.348439 -0.004002 0.018348 -0.011437 8 H 0.003655 0.040787 -0.007959 0.328555 -0.002841 0.003340 9 H -0.001368 -0.024734 0.006752 0.428554 0.002994 0.002297 10 H -0.000304 0.007316 -0.004753 0.351853 -0.004561 -0.000748 11 O 0.195406 -0.123550 0.004517 0.005831 0.013414 -0.000506 12 O 0.029793 0.013375 -0.011153 0.002260 0.006963 -0.003227 13 C -0.017815 -0.049790 0.002364 0.005841 -0.000440 0.004197 14 C -0.003931 -0.001234 -0.000138 0.001121 -0.000174 0.000121 15 H -0.000882 -0.000584 0.000418 0.000073 0.000158 0.000022 16 H -0.000037 -0.000481 0.000467 -0.000207 -0.000014 0.000103 17 H 0.000707 0.000966 0.000091 -0.000120 -0.000125 -0.000006 18 C 0.001083 0.012180 -0.002515 -0.000904 -0.002831 -0.001242 19 H 0.001567 0.001585 0.000542 -0.000272 0.000024 0.000094 20 H -0.000369 0.001137 -0.000811 -0.000005 -0.000407 -0.000071 21 H 0.000440 -0.000267 -0.000434 0.000131 -0.000055 -0.000067 22 C 0.023901 0.004117 -0.010905 -0.010862 0.001664 -0.001641 23 H 0.005475 0.004006 -0.001894 -0.000570 -0.000168 -0.000269 24 H 0.003513 -0.020858 0.008340 -0.006789 0.005282 0.002244 25 H -0.019056 0.015826 -0.006156 0.004587 -0.001135 -0.001606 7 8 9 10 11 12 1 H -0.007031 0.003655 -0.001368 -0.000304 0.195406 0.029793 2 O 0.034166 0.040787 -0.024734 0.007316 -0.123550 0.013375 3 C 0.348439 -0.007959 0.006752 -0.004753 0.004517 -0.011153 4 C -0.004002 0.328555 0.428554 0.351853 0.005831 0.002260 5 H 0.018348 -0.002841 0.002994 -0.004561 0.013414 0.006963 6 H -0.011437 0.003340 0.002297 -0.000748 -0.000506 -0.003227 7 H 0.294154 -0.005444 0.000642 -0.000536 -0.000334 0.007503 8 H -0.005444 0.259453 -0.002179 0.017853 0.001000 0.000317 9 H 0.000642 -0.002179 0.296929 0.000243 0.001191 -0.000227 10 H -0.000536 0.017853 0.000243 0.264812 -0.000664 0.001874 11 O -0.000334 0.001000 0.001191 -0.000664 8.645590 -0.089453 12 O 0.007503 0.000317 -0.000227 0.001874 -0.089453 8.950628 13 C -0.012009 0.003814 0.002132 -0.006255 -0.043528 -0.415365 14 C 0.000137 -0.000776 0.000075 0.000548 -0.021939 0.028001 15 H 0.000009 0.000054 0.000030 -0.000109 -0.004053 -0.007358 16 H -0.000287 -0.000019 0.000051 0.000098 -0.014345 0.018431 17 H 0.000132 -0.000106 -0.000040 0.000107 0.006596 0.005301 18 C 0.005138 -0.000402 -0.000430 0.002430 0.003969 0.030661 19 H 0.000470 0.000073 -0.000139 0.000233 -0.001346 0.023678 20 H -0.000147 -0.000001 -0.000063 0.000363 0.001638 -0.021651 21 H -0.000019 -0.000030 0.000043 0.000002 -0.001915 0.025996 22 C 0.001885 -0.001359 0.000436 0.000217 0.010019 0.082816 23 H 0.002813 -0.001230 0.000160 0.002012 0.019019 0.007098 24 H -0.013521 0.004717 -0.000446 -0.011711 -0.022620 -0.000120 25 H 0.002539 -0.004054 -0.000197 0.005153 -0.017495 -0.008851 13 14 15 16 17 18 1 H -0.017815 -0.003931 -0.000882 -0.000037 0.000707 0.001083 2 O -0.049790 -0.001234 -0.000584 -0.000481 0.000966 0.012180 3 C 0.002364 -0.000138 0.000418 0.000467 0.000091 -0.002515 4 C 0.005841 0.001121 0.000073 -0.000207 -0.000120 -0.000904 5 H -0.000440 -0.000174 0.000158 -0.000014 -0.000125 -0.002831 6 H 0.004197 0.000121 0.000022 0.000103 -0.000006 -0.001242 7 H -0.012009 0.000137 0.000009 -0.000287 0.000132 0.005138 8 H 0.003814 -0.000776 0.000054 -0.000019 -0.000106 -0.000402 9 H 0.002132 0.000075 0.000030 0.000051 -0.000040 -0.000430 10 H -0.006255 0.000548 -0.000109 0.000098 0.000107 0.002430 11 O -0.043528 -0.021939 -0.004053 -0.014345 0.006596 0.003969 12 O -0.415365 0.028001 -0.007358 0.018431 0.005301 0.030661 13 C 5.597226 -0.201307 -0.004317 -0.052502 -0.045572 -0.373403 14 C -0.201307 6.225813 0.429165 0.428100 0.441283 -0.017207 15 H -0.004317 0.429165 0.345893 0.002281 0.010499 -0.012560 16 H -0.052502 0.428100 0.002281 0.301794 0.032863 -0.000492 17 H -0.045572 0.441283 0.010499 0.032863 0.316106 0.000160 18 C -0.373403 -0.017207 -0.012560 -0.000492 0.000160 6.282389 19 H -0.079735 0.005247 0.001273 -0.000238 0.000434 0.428697 20 H 0.002725 0.011389 -0.010250 0.003552 -0.001722 0.419600 21 H -0.078786 -0.025595 -0.002758 -0.004276 -0.011006 0.454478 22 C -0.311529 0.042749 0.010474 -0.014579 -0.004463 0.020828 23 H -0.139038 -0.002966 -0.006989 -0.000413 0.003775 0.059016 24 H 0.107092 0.002730 0.007451 -0.003430 -0.002612 -0.083394 25 H 0.016820 -0.023967 -0.004154 -0.011776 -0.004457 0.015503 19 20 21 22 23 24 1 H 0.001567 -0.000369 0.000440 0.023901 0.005475 0.003513 2 O 0.001585 0.001137 -0.000267 0.004117 0.004006 -0.020858 3 C 0.000542 -0.000811 -0.000434 -0.010905 -0.001894 0.008340 4 C -0.000272 -0.000005 0.000131 -0.010862 -0.000570 -0.006789 5 H 0.000024 -0.000407 -0.000055 0.001664 -0.000168 0.005282 6 H 0.000094 -0.000071 -0.000067 -0.001641 -0.000269 0.002244 7 H 0.000470 -0.000147 -0.000019 0.001885 0.002813 -0.013521 8 H 0.000073 -0.000001 -0.000030 -0.001359 -0.001230 0.004717 9 H -0.000139 -0.000063 0.000043 0.000436 0.000160 -0.000446 10 H 0.000233 0.000363 0.000002 0.000217 0.002012 -0.011711 11 O -0.001346 0.001638 -0.001915 0.010019 0.019019 -0.022620 12 O 0.023678 -0.021651 0.025996 0.082816 0.007098 -0.000120 13 C -0.079735 0.002725 -0.078786 -0.311529 -0.139038 0.107092 14 C 0.005247 0.011389 -0.025595 0.042749 -0.002966 0.002730 15 H 0.001273 -0.010250 -0.002758 0.010474 -0.006989 0.007451 16 H -0.000238 0.003552 -0.004276 -0.014579 -0.000413 -0.003430 17 H 0.000434 -0.001722 -0.011006 -0.004463 0.003775 -0.002612 18 C 0.428697 0.419600 0.454478 0.020828 0.059016 -0.083394 19 H 0.306817 0.001430 0.030170 -0.008251 0.013269 -0.027901 20 H 0.001430 0.347494 -0.003916 -0.008011 -0.016213 -0.002606 21 H 0.030170 -0.003916 0.332838 0.011453 0.005910 -0.005410 22 C -0.008251 -0.008011 0.011453 6.280118 0.494669 0.274089 23 H 0.013269 -0.016213 0.005910 0.494669 0.581377 -0.144369 24 H -0.027901 -0.002606 -0.005410 0.274089 -0.144369 0.537062 25 H -0.002513 0.007094 0.000639 0.330634 -0.050203 0.022383 25 1 H -0.019056 2 O 0.015826 3 C -0.006156 4 C 0.004587 5 H -0.001135 6 H -0.001606 7 H 0.002539 8 H -0.004054 9 H -0.000197 10 H 0.005153 11 O -0.017495 12 O -0.008851 13 C 0.016820 14 C -0.023967 15 H -0.004154 16 H -0.011776 17 H -0.004457 18 C 0.015503 19 H -0.002513 20 H 0.007094 21 H 0.000639 22 C 0.330634 23 H -0.050203 24 H 0.022383 25 H 0.405752 Mulliken charges: 1 1 H 0.435531 2 O -0.402285 3 C -0.818083 4 C -0.857213 5 H 0.373374 6 H 0.311572 7 H 0.338389 8 H 0.362781 9 H 0.287296 10 H 0.374526 11 O -0.566442 12 O -0.677289 13 C 2.089181 14 C -1.317245 15 H 0.246215 16 H 0.315356 17 H 0.251208 18 C -1.240751 19 H 0.304792 20 H 0.269824 21 H 0.272432 22 C -1.218469 23 H 0.165725 24 H 0.370883 25 H 0.328691 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 O -0.402285 3 C 0.205252 4 C 0.167390 11 O -0.130910 12 O -0.677289 13 C 2.089181 14 C -0.504466 18 C -0.393702 22 C -0.353170 Electronic spatial extent (au): = 1724.0554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7466 Y= 1.3899 Z= 2.8856 Tot= 3.6482 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.3779 YY= -58.3315 ZZ= -60.8673 XY= -0.6550 XZ= -0.3641 YZ= -2.6711 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1477 YY= -1.8059 ZZ= -4.3418 XY= -0.6550 XZ= -0.3641 YZ= -2.6711 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.4583 YYY= -4.6145 ZZZ= -5.5590 XYY= -9.6377 XXY= 2.4159 XXZ= 3.4377 XZZ= -5.1038 YZZ= 1.7592 YYZ= -1.1291 XYZ= 3.1148 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1504.5581 YYYY= -376.2801 ZZZZ= -348.1900 XXXY= -2.3696 XXXZ= -18.1894 YYYX= 4.7804 YYYZ= -2.0013 ZZZX= 3.8194 ZZZY= -1.8460 XXYY= -321.6876 XXZZ= -307.3358 YYZZ= -123.5411 XXYZ= -10.0731 YYXZ= -1.2319 ZZXY= 1.5303 N-N= 5.237968475108D+02 E-N=-2.130589894357D+03 KE= 4.605775907209D+02 1\1\GINC-NODE234\SP\RMP2-FC\Aug-CC-pVTZ\C6H16O3\ROOT\30-Mar-2017\0\\# int=ultrafine mp2/aug-cc-pvtz\\Title\\0,1\H,0,-0.785762,-0.932875,-0.8 53675\O,0,-2.321143,-0.244015,-0.29336\C,0,-2.365371,1.143884,-0.59206 6\C,0,-2.945773,-0.527802,0.946169\H,0,-1.828216,1.288925,-1.524213\H, 0,-3.401308,1.476563,-0.697851\H,0,-1.878152,1.723409,0.197009\H,0,-2. 863854,-1.598144,1.113589\H,0,-4.000908,-0.242974,0.918369\H,0,-2.4526 55,0.008183,1.762135\O,0,0.120692,-1.134272,-1.170429\O,0,0.720376,0.1 77223,-0.966022\C,0,1.589877,0.105959,0.179781\C,0,2.6807,-0.92632,-0. 052077\H,0,3.379991,-0.924956,0.784855\H,0,2.247197,-1.919525,-0.14703 6\H,0,3.22498,-0.692636,-0.966536\C,0,2.164034,1.512726,0.22607\H,0,1. 367972,2.245859,0.355788\H,0,2.857824,1.597939,1.062125\H,0,2.697842,1 .733104,-0.697476\C,0,0.791042,-0.198326,1.437966\H,0,1.446399,-0.1838 35,2.30948\H,0,0.01132,0.551448,1.57758\H,0,0.330878,-1.182705,1.36928 4\\Version=EM64L-G09RevD.01\State=1-A\HF=-461.1652397\MP2=-463.0054818 \RMSD=9.033e-09\PG=C01 [X(C6H16O3)]\\@ A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 14 hours 36 minutes 20.5 seconds. File lengths (MBytes): RWF= 327 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 30 12:41:57 2017.