Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567446/Gau-10619.inp" -scrdir="/scratch/webmo-5066/567446/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10620. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ------------------------------------------ #N MP2/6-311+G(2d,p) NMR Geom=Connectivity ------------------------------------------ 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=9,16=1,25=1,30=1,71=2,140=1/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=4,8=1,10=90,19=100/1; 9/15=4,16=-3/6; 10/6=1000,13=1100,21=1,45=16/2; 8/6=4,8=1,10=90,19=100/11,4; 10/5=1,20=4/2; 11/12=2,14=100,16=1,28=-2/12; 6/7=2,8=2,9=2,10=2/1; 99/9=1/99; ---------------------------------- 1. 2-methyl-2-butanol NMR (C5H12O) ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 3 B7 2 A6 1 D5 0 H 8 B8 3 A7 2 D6 0 H 8 B9 3 A8 2 D7 0 H 8 B10 3 A9 2 D8 0 O 3 B11 2 A10 1 D9 0 H 12 B12 3 A11 2 D10 0 H 2 B13 1 A12 3 D11 0 H 2 B14 1 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.52593 B2 1.52635 B3 1.5244 B4 1.09207 B5 1.09229 B6 1.09449 B7 1.5244 B8 1.09207 B9 1.09449 B10 1.09229 B11 1.44154 B12 0.96701 B13 1.09442 B14 1.09442 B15 1.0918 B16 1.09191 B17 1.09191 A1 115.26255 A2 111.90607 A3 111.59142 A4 110.13921 A5 110.18508 A6 111.90607 A7 111.59142 A8 110.18508 A9 110.13921 A10 103.40861 A11 107.72971 A12 110.03356 A13 110.03356 A14 110.23727 A15 111.75511 A16 111.75511 D1 62.52724 D2 -66.65043 D3 54.47478 D4 173.89008 D5 -62.52724 D6 66.65043 D7 -173.89008 D8 -54.47478 D9 180. D10 180. D11 121.41834 D12 -121.41834 D13 180. D14 -60.6406 D15 60.6406 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.525931 3 6 0 1.380373 0.000000 2.177327 4 6 0 2.173167 1.254841 1.829973 5 1 0 2.427035 1.288778 0.768366 6 1 0 1.596521 2.146690 2.085265 7 1 0 3.110195 1.278050 2.395080 8 6 0 2.173167 -1.254841 1.829973 9 1 0 2.427035 -1.288778 0.768366 10 1 0 3.110195 -1.278050 2.395080 11 1 0 1.596521 -2.146690 2.085265 12 8 0 1.084256 0.000000 3.588125 13 1 0 1.925204 0.000000 4.065532 14 1 0 -0.535982 0.877448 1.900846 15 1 0 -0.535982 -0.877448 1.900846 16 1 0 -1.024404 0.000000 -0.377664 17 1 0 0.497219 0.883886 -0.404706 18 1 0 0.497219 -0.883886 -0.404706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525931 0.000000 3 C 2.578019 1.526351 0.000000 4 C 3.105814 2.527790 1.524402 0.000000 5 H 2.853390 2.850501 2.177526 1.092068 0.000000 6 H 3.391974 2.733132 2.159508 1.092286 1.777636 7 H 4.128333 3.473060 2.161738 1.094489 1.764376 8 C 3.105814 2.527790 1.524402 2.509682 2.767934 9 H 2.853390 2.850501 2.177526 2.767934 2.577556 10 H 4.128333 3.473060 2.161738 2.759149 3.114725 11 H 3.391974 2.733132 2.159508 3.459495 3.771792 12 O 3.748366 2.329862 1.441540 2.418977 3.378616 13 H 4.498329 3.186846 1.965238 2.575623 3.575485 14 H 2.161113 1.094419 2.125741 2.736227 3.198621 15 H 2.161113 1.094419 2.125741 3.448357 3.841161 16 H 1.091803 2.161730 3.508694 4.083228 3.858338 17 H 1.091911 2.180789 2.868468 2.817836 2.294390 18 H 1.091911 2.180789 2.868468 3.518060 3.133809 6 7 8 9 10 6 H 0.000000 7 H 1.772492 0.000000 8 C 3.459495 2.759149 0.000000 9 H 3.771792 3.114725 1.092068 0.000000 10 H 3.757132 2.556100 1.094489 1.764376 0.000000 11 H 4.293380 3.757132 1.092286 1.777636 1.772492 12 O 2.670071 2.676041 2.418977 3.378616 2.676041 13 H 2.939008 2.414131 2.575623 3.575485 2.414131 14 H 2.488485 3.701264 3.448357 3.841161 4.264393 15 H 3.704996 4.264393 2.736227 3.198621 3.701264 16 H 4.188502 5.139692 4.083228 3.858338 5.139692 17 H 3.000515 3.849910 3.518060 3.133809 4.397773 18 H 4.073427 4.397773 2.817836 2.294390 3.849910 11 12 13 14 15 11 H 0.000000 12 O 2.670071 0.000000 13 H 2.939008 0.967011 0.000000 14 H 3.704996 2.498398 3.393113 0.000000 15 H 2.488485 2.498398 3.393113 1.754896 0.000000 16 H 4.188502 4.491540 5.333121 2.489996 2.489996 17 H 4.073427 4.131412 4.775293 2.526483 3.079834 18 H 3.000515 4.131412 4.775293 3.079834 2.526483 16 17 18 16 H 0.000000 17 H 1.759922 0.000000 18 H 1.759922 1.767772 0.000000 Stoichiometry C5H12O Framework group CS[SG(C3H2O),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.936724 -0.919217 0.000000 2 6 0 1.133260 0.378053 0.000000 3 6 0 -0.383251 0.205015 0.000000 4 6 0 -0.874349 -0.507725 1.254841 5 1 0 -0.531196 -1.543923 1.288778 6 1 0 -0.518535 0.012938 2.146690 7 1 0 -1.968515 -0.520683 1.278050 8 6 0 -0.874349 -0.507725 -1.254841 9 1 0 -0.531196 -1.543923 -1.288778 10 1 0 -1.968515 -0.520683 -1.278050 11 1 0 -0.518535 0.012938 -2.146690 12 8 0 -0.874349 1.560323 0.000000 13 1 0 -1.840655 1.523398 0.000000 14 1 0 1.391517 0.979004 0.877448 15 1 0 1.391517 0.979004 -0.877448 16 1 0 3.006477 -0.700898 0.000000 17 1 0 1.727107 -1.525084 0.883886 18 1 0 1.727107 -1.525084 -0.883886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4470932 2.5760935 2.5754287 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 153 symmetry adapted cartesian basis functions of A' symmetry. There are 93 symmetry adapted cartesian basis functions of A" symmetry. There are 143 symmetry adapted basis functions of A' symmetry. There are 91 symmetry adapted basis functions of A" symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.2192880621 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+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= 234 RedAO= T EigKep= 3.45D-05 NBF= 143 91 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 143 91 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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") 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') The electronic state of the initial guess is 1-A'. 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) = -271.272481568 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0008 Range of M.O.s used for correlation: 1 234 NBasis= 234 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 234 NOA= 25 NOB= 25 NVA= 209 NVB= 209 **** Warning!!: The largest alpha MO coefficient is 0.56165918D+02 Disk-based method using ON**2 memory for 25 occupieds at a time. Permanent disk used for amplitudes= 33821425 words. Estimated scratch disk usage= 442458174 words. Actual scratch disk usage= 421077566 words. GetIJB would need an additional 17500700 words of memory to use all 4 processors. JobTyp=1 Pass 1: I= 1 to 25 NPSUse= 2 ParTrn=F ParDer=T DoDerP=T. Actual scratch disk usage= 421077566 words. GetIJB would need an additional 17500700 words of memory to use all 4 processors. JobTyp=1 Pass 1: I= 1 to 25 NPSUse= 2 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3993454489D-01 E2= -0.1299348032D+00 alpha-beta T2 = 0.2409626247D+00 E2= -0.8871444352D+00 beta-beta T2 = 0.3993454489D-01 E2= -0.1299348032D+00 ANorm= 0.1149274430D+01 E2 = -0.1147014042D+01 EUMP2 = -0.27241949560992D+03 IDoAtm=111111111111111111 Differentiating once with respect to magnetic field using GIAOs. Differentiating once with respect to nuclear magnetic moments. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 18 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 57. 57 vectors produced by pass 0 Test12= 9.17D-15 1.75D-09 XBig12= 2.12D+01 9.85D-01. AX will form 57 AO Fock derivatives at one time. IMat= 13 ErrA= 5.94D-01 4.73D-01 57 vectors produced by pass 1 Test12= 9.17D-15 1.75D-09 XBig12= 6.03D-01 2.57D-01. IMat= 13 ErrA= 1.91D-01 1.94D-01 57 vectors produced by pass 2 Test12= 9.17D-15 1.75D-09 XBig12= 5.62D-03 1.56D-02. IMat= 13 ErrA= 4.95D-02 3.83D-02 57 vectors produced by pass 3 Test12= 9.17D-15 1.75D-09 XBig12= 3.60D-05 1.42D-03. IMat= 13 ErrA= 2.75D-03 1.74D-03 57 vectors produced by pass 4 Test12= 9.17D-15 1.75D-09 XBig12= 1.53D-07 6.83D-05. IMat= 13 ErrA= 3.86D-04 3.78D-04 57 vectors produced by pass 5 Test12= 9.17D-15 1.75D-09 XBig12= 9.06D-10 4.66D-06. IMat= 13 ErrA= 2.72D-05 2.51D-05 55 vectors produced by pass 6 Test12= 9.17D-15 1.75D-09 XBig12= 5.09D-12 3.84D-07. IMat= 13 ErrA= 1.30D-06 2.48D-06 21 vectors produced by pass 7 Test12= 9.17D-15 1.75D-09 XBig12= 3.10D-14 2.84D-08. IMat= 1 ErrA= 1.55D-07 5.91D-09 1 vectors produced by pass 8 Test12= 9.17D-15 1.75D-09 XBig12= 1.57D-16 1.88D-09. IMat= 1 ErrA= 6.97D-10 8.54D-08 InvSVY: IOpt=1 It= 1 EMax= 3.04D-15 Solved reduced A of dimension 419 with 57 vectors. IMat= 4 ErrA= 1.27D+00 7.96D-08 Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 182.1669 Anisotropy = 15.1632 XX= 183.8082 YX= -4.8085 ZX= 0.0000 XY= -7.3539 YY= 187.9083 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 174.7842 Eigenvalues: 174.7842 179.4407 192.2757 2 C Isotropic = 159.4911 Anisotropy = 29.2160 XX= 178.1663 YX= 5.5226 ZX= 0.0000 XY= 3.8555 YY= 151.5580 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 148.7489 Eigenvalues: 148.7489 150.7558 178.9684 3 C Isotropic = 128.8569 Anisotropy = 52.5164 XX= 121.2417 YX= -24.2704 ZX= 0.0000 XY= -20.0131 YY= 152.3665 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 112.9626 Eigenvalues: 109.7403 112.9626 163.8679 4 C Isotropic = 165.2770 Anisotropy = 38.8839 XX= 154.6618 YX= 6.4961 ZX= -10.7520 XY= 4.8523 YY= 158.1717 ZY= -12.3550 XZ= -6.3161 YZ= -13.2500 ZZ= 182.9974 Eigenvalues: 150.4356 154.1958 191.1996 5 H Isotropic = 31.0184 Anisotropy = 7.9043 XX= 29.2153 YX= -0.7553 ZX= -1.1674 XY= -1.1958 YY= 34.6447 ZY= -3.0501 XZ= -0.7741 YZ= -3.6985 ZZ= 29.1953 Eigenvalues: 26.8618 29.9055 36.2880 6 H Isotropic = 31.0636 Anisotropy = 9.0275 XX= 28.5779 YX= 0.6121 ZX= -0.2364 XY= 0.6485 YY= 27.8190 ZY= 0.9121 XZ= 0.7363 YZ= 2.2667 ZZ= 36.7941 Eigenvalues: 27.2842 28.8248 37.0820 7 H Isotropic = 31.4071 Anisotropy = 8.3546 XX= 35.4896 YX= 1.2139 ZX= -2.0084 XY= 1.9035 YY= 28.2974 ZY= -1.1135 XZ= -3.1910 YZ= -0.9418 ZZ= 30.4344 Eigenvalues: 27.8353 29.4092 36.9768 8 C Isotropic = 165.2770 Anisotropy = 38.8839 XX= 154.6618 YX= 6.4961 ZX= 10.7520 XY= 4.8523 YY= 158.1717 ZY= 12.3550 XZ= 6.3161 YZ= 13.2500 ZZ= 182.9974 Eigenvalues: 150.4356 154.1958 191.1996 9 H Isotropic = 31.0184 Anisotropy = 7.9043 XX= 29.2153 YX= -0.7553 ZX= 1.1674 XY= -1.1958 YY= 34.6447 ZY= 3.0501 XZ= 0.7741 YZ= 3.6985 ZZ= 29.1953 Eigenvalues: 26.8618 29.9055 36.2880 10 H Isotropic = 31.4071 Anisotropy = 8.3546 XX= 35.4896 YX= 1.2139 ZX= 2.0084 XY= 1.9035 YY= 28.2974 ZY= 1.1135 XZ= 3.1910 YZ= 0.9418 ZZ= 30.4344 Eigenvalues: 27.8353 29.4092 36.9768 11 H Isotropic = 31.0636 Anisotropy = 9.0275 XX= 28.5779 YX= 0.6121 ZX= 0.2364 XY= 0.6485 YY= 27.8190 ZY= -0.9121 XZ= -0.7363 YZ= -2.2667 ZZ= 36.7941 Eigenvalues: 27.2842 28.8248 37.0820 12 O Isotropic = 247.5974 Anisotropy = 83.8983 XX= 286.4527 YX= -34.9557 ZX= 0.0000 XY= -24.5604 YY= 251.6734 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 204.6660 Eigenvalues: 204.6660 234.5966 303.5296 13 H Isotropic = 32.0647 Anisotropy = 17.3040 XX= 42.1999 YX= -3.3721 ZX= 0.0000 XY= -5.3467 YY= 30.0337 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 23.9604 Eigenvalues: 23.9604 28.6329 43.6006 14 H Isotropic = 30.7788 Anisotropy = 7.5445 XX= 31.1085 YX= 1.3924 ZX= 2.5885 XY= 0.9930 YY= 31.1650 ZY= 4.0441 XZ= 1.9634 YZ= 3.7798 ZZ= 30.0630 Eigenvalues: 26.4424 30.0856 35.8085 15 H Isotropic = 30.7788 Anisotropy = 7.5445 XX= 31.1085 YX= 1.3924 ZX= -2.5885 XY= 0.9930 YY= 31.1650 ZY= -4.0441 XZ= -1.9634 YZ= -3.7798 ZZ= 30.0630 Eigenvalues: 26.4424 30.0856 35.8085 16 H Isotropic = 31.2220 Anisotropy = 11.6684 XX= 38.9549 YX= -0.3331 ZX= 0.0000 XY= -1.0781 YY= 28.1764 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 26.5347 Eigenvalues: 26.5347 28.1304 39.0009 17 H Isotropic = 31.4763 Anisotropy = 8.3606 XX= 30.4065 YX= -2.2566 ZX= -0.1685 XY= -1.6371 YY= 31.8502 ZY= -5.2495 XZ= -0.3505 YZ= -4.3967 ZZ= 32.1723 Eigenvalues: 26.5206 30.8583 37.0501 18 H Isotropic = 31.4763 Anisotropy = 8.3606 XX= 30.4065 YX= -2.2566 ZX= 0.1685 XY= -1.6371 YY= 31.8502 ZY= 5.2495 XZ= 0.3505 YZ= 4.3967 ZZ= 32.1723 Eigenvalues: 26.5206 30.8583 37.0501 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 54601250 In DefCFB: NBatch= 1 ICI= 25 ICA=209 LFMax= 8 Large arrays: LIAPS= 1203087600 LIARS= 1264784400 words. Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 32146974 LASXX= 149004675 LTotXX= 149004675 LenRXX= 299903800 LTotAB= 150899125 MaxLAS= 113601150 LenRXY= 0 NonZer= 448908475 LenScr= 681184768 LnRSAI= 113601150 LnScr1= 173462016 LExtra= 0 Total= 1268151734 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3993454489D-01 E2= -0.1299348032D+00 alpha-beta T2 = 0.2409626247D+00 E2= -0.8871444352D+00 beta-beta T2 = 0.3993454489D-01 E2= -0.1299348032D+00 ANorm= 0.1625319485D+01 E2 = -0.1147014042D+01 EUMP2 = -0.27241949560992D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.01D-03 Max=3.53D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=7.40D-04 Max=8.92D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.24D-04 Max=2.79D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.29D-05 Max=6.92D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.19D-05 Max=2.65D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.41D-06 Max=7.29D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.67D-06 Max=1.83D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.38D-07 Max=3.33D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.06D-07 Max=9.16D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.45D-08 Max=2.38D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.10D-09 Max=6.60D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.87D-09 Max=2.13D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.70D-10 Max=2.95D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.04D-10 Max=1.61D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=2.52D-11 Max=2.52D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Would need an additional 897015978 words for in-memory AO integral storage. DD1Dir will call FoFJK 7 times, MxPair= 94 NAB= 325 NAA= 0 NBB= 0 NumPrc= 4. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 94 IRICut= 117 DoRegI=T DoRafI=T ISym2E=-1. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 94 NMatS0= 0 NMatT0= 47 NMatD0= 94 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Calculating GIAO nuclear magnetic shielding tensors. MP2 GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 185.8514 Anisotropy = 18.6831 XX= 187.1952 YX= -5.8437 ZX= 0.0000 XY= -9.3266 YY= 193.1289 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 177.2301 Eigenvalues: 177.2301 182.0173 198.3068 2 C Isotropic = 159.4622 Anisotropy = 34.6270 XX= 181.3547 YX= 7.1872 ZX= 0.0000 XY= 5.1027 YY= 150.8732 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 146.1588 Eigenvalues: 146.1588 149.6810 182.5469 3 C Isotropic = 122.9473 Anisotropy = 57.9610 XX= 114.2135 YX= -26.9665 ZX= 0.0000 XY= -21.2756 YY= 149.3066 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 105.3219 Eigenvalues: 101.9321 105.3219 161.5879 4 C Isotropic = 166.5370 Anisotropy = 45.5342 XX= 153.9867 YX= 8.0048 ZX= -12.3248 XY= 5.7846 YY= 158.3323 ZY= -14.2880 XZ= -7.6169 YZ= -15.5415 ZZ= 187.2920 Eigenvalues: 148.8931 153.8248 196.8932 5 H Isotropic = 30.5022 Anisotropy = 7.9830 XX= 28.6752 YX= -0.5762 ZX= -1.2959 XY= -1.2334 YY= 34.0782 ZY= -3.0374 XZ= -0.8042 YZ= -3.9468 ZZ= 28.7532 Eigenvalues: 26.2709 29.4115 35.8242 6 H Isotropic = 30.7435 Anisotropy = 8.9994 XX= 28.3729 YX= 0.5169 ZX= -0.3063 XY= 0.5601 YY= 27.3872 ZY= 0.7489 XZ= 0.7418 YZ= 2.3774 ZZ= 36.4706 Eigenvalues: 26.9520 28.5355 36.7431 7 H Isotropic = 31.0290 Anisotropy = 8.0948 XX= 34.9118 YX= 1.1655 ZX= -1.8420 XY= 2.0346 YY= 28.0062 ZY= -1.0381 XZ= -3.2644 YZ= -0.8085 ZZ= 30.1689 Eigenvalues: 27.5783 29.0831 36.4255 8 C Isotropic = 166.5370 Anisotropy = 45.5342 XX= 153.9867 YX= 8.0048 ZX= 12.3248 XY= 5.7846 YY= 158.3323 ZY= 14.2880 XZ= 7.6169 YZ= 15.5415 ZZ= 187.2920 Eigenvalues: 148.8931 153.8248 196.8932 9 H Isotropic = 30.5022 Anisotropy = 7.9830 XX= 28.6752 YX= -0.5762 ZX= 1.2959 XY= -1.2334 YY= 34.0782 ZY= 3.0374 XZ= 0.8042 YZ= 3.9468 ZZ= 28.7532 Eigenvalues: 26.2709 29.4115 35.8242 10 H Isotropic = 31.0290 Anisotropy = 8.0948 XX= 34.9118 YX= 1.1655 ZX= 1.8420 XY= 2.0346 YY= 28.0062 ZY= 1.0381 XZ= 3.2644 YZ= 0.8085 ZZ= 30.1689 Eigenvalues: 27.5783 29.0831 36.4255 11 H Isotropic = 30.7435 Anisotropy = 8.9994 XX= 28.3729 YX= 0.5169 ZX= 0.3063 XY= 0.5601 YY= 27.3872 ZY= -0.7489 XZ= -0.7418 YZ= -2.3774 ZZ= 36.4706 Eigenvalues: 26.9520 28.5355 36.7431 12 O Isotropic = 245.9452 Anisotropy = 77.4938 XX= 268.9803 YX= -34.1346 ZX= 0.0000 XY= -25.7126 YY= 266.3293 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 202.5261 Eigenvalues: 202.5261 237.7018 297.6078 13 H Isotropic = 31.4984 Anisotropy = 16.3786 XX= 40.7700 YX= -3.4894 ZX= 0.0000 XY= -5.5915 YY= 29.9040 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 23.8212 Eigenvalues: 23.8212 28.2565 42.4175 14 H Isotropic = 30.3203 Anisotropy = 7.4067 XX= 30.5949 YX= 1.3751 ZX= 2.6300 XY= 0.8932 YY= 30.8022 ZY= 4.0143 XZ= 1.9392 YZ= 3.6206 ZZ= 29.5639 Eigenvalues: 26.0537 29.6492 35.2581 15 H Isotropic = 30.3203 Anisotropy = 7.4067 XX= 30.5949 YX= 1.3751 ZX= -2.6300 XY= 0.8932 YY= 30.8022 ZY= -4.0143 XZ= -1.9392 YZ= -3.6206 ZZ= 29.5639 Eigenvalues: 26.0537 29.6492 35.2581 16 H Isotropic = 30.7969 Anisotropy = 11.8453 XX= 38.6396 YX= -0.2878 ZX= 0.0000 XY= -1.2518 YY= 27.7606 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 25.9906 Eigenvalues: 25.9906 27.7064 38.6938 17 H Isotropic = 31.1283 Anisotropy = 8.4846 XX= 29.9736 YX= -2.3389 ZX= -0.1232 XY= -1.6065 YY= 31.5124 ZY= -5.3364 XZ= -0.3097 YZ= -4.3672 ZZ= 31.8989 Eigenvalues: 26.1741 30.4261 36.7847 18 H Isotropic = 31.1283 Anisotropy = 8.4846 XX= 29.9736 YX= -2.3389 ZX= 0.1232 XY= -1.6065 YY= 31.5124 ZY= 5.3364 XZ= 0.3097 YZ= 4.3672 ZZ= 31.8989 Eigenvalues: 26.1741 30.4261 36.7847 Discarding MO integrals. ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.54870 -11.28136 -11.21433 -11.21431 -11.21346 Alpha occ. eigenvalues -- -11.21281 -1.35379 -1.07937 -0.99229 -0.94163 Alpha occ. eigenvalues -- -0.87446 -0.74927 -0.66499 -0.63805 -0.63211 Alpha occ. eigenvalues -- -0.58696 -0.57817 -0.54185 -0.53363 -0.50939 Alpha occ. eigenvalues -- -0.50721 -0.49950 -0.48148 -0.44964 -0.43217 Alpha virt. eigenvalues -- 0.06716 0.07800 0.08569 0.09157 0.11250 Alpha virt. eigenvalues -- 0.11823 0.11946 0.12140 0.12186 0.15012 Alpha virt. eigenvalues -- 0.15524 0.15681 0.16055 0.16856 0.17972 Alpha virt. eigenvalues -- 0.19867 0.21125 0.21387 0.22549 0.28115 Alpha virt. eigenvalues -- 0.30459 0.30816 0.31208 0.32374 0.32498 Alpha virt. eigenvalues -- 0.33727 0.33771 0.35481 0.36605 0.37401 Alpha virt. eigenvalues -- 0.37427 0.39200 0.39448 0.41177 0.41903 Alpha virt. eigenvalues -- 0.41952 0.44171 0.45319 0.46949 0.48171 Alpha virt. eigenvalues -- 0.52960 0.53459 0.54678 0.54909 0.59284 Alpha virt. eigenvalues -- 0.61914 0.62591 0.64900 0.65274 0.68404 Alpha virt. eigenvalues -- 0.71531 0.74547 0.75803 0.77382 0.78647 Alpha virt. eigenvalues -- 0.79144 0.81216 0.81649 0.82113 0.82744 Alpha virt. eigenvalues -- 0.84921 0.85441 0.87283 0.88441 0.92081 Alpha virt. eigenvalues -- 0.92672 0.93457 0.95673 0.97231 0.97812 Alpha virt. eigenvalues -- 1.02437 1.05131 1.05924 1.07466 1.11140 Alpha virt. eigenvalues -- 1.16654 1.17190 1.19863 1.23155 1.26383 Alpha virt. eigenvalues -- 1.27525 1.29273 1.30355 1.36644 1.36958 Alpha virt. eigenvalues -- 1.39944 1.40500 1.42114 1.44764 1.45710 Alpha virt. eigenvalues -- 1.47716 1.48575 1.50164 1.52238 1.56187 Alpha virt. eigenvalues -- 1.59110 1.64278 1.67302 1.71086 1.72675 Alpha virt. eigenvalues -- 1.73829 1.76391 1.76889 1.78587 1.81673 Alpha virt. eigenvalues -- 1.91074 1.96995 1.99643 2.03267 2.06841 Alpha virt. eigenvalues -- 2.09591 2.12812 2.13484 2.15466 2.17879 Alpha virt. eigenvalues -- 2.19251 2.19680 2.29118 2.35850 2.37573 Alpha virt. eigenvalues -- 2.40500 2.44938 2.47961 2.51160 2.54337 Alpha virt. eigenvalues -- 2.55666 2.59607 2.60221 2.63033 2.65872 Alpha virt. eigenvalues -- 2.66589 2.69457 2.69763 2.70241 2.71474 Alpha virt. eigenvalues -- 2.71961 2.73513 2.73910 2.76484 2.78957 Alpha virt. eigenvalues -- 2.82350 2.83397 2.96641 2.98158 3.02397 Alpha virt. eigenvalues -- 3.03096 3.05628 3.06853 3.11031 3.14946 Alpha virt. eigenvalues -- 3.18396 3.23033 3.24609 3.26326 3.35678 Alpha virt. eigenvalues -- 3.36724 3.50448 3.60885 3.62113 3.65440 Alpha virt. eigenvalues -- 3.65925 3.68097 3.68098 3.74556 3.75563 Alpha virt. eigenvalues -- 3.78804 3.78823 3.80376 3.87061 3.93189 Alpha virt. eigenvalues -- 3.95092 3.95825 3.97499 3.98576 4.04555 Alpha virt. eigenvalues -- 4.05257 4.08422 4.10057 4.14816 4.18925 Alpha virt. eigenvalues -- 4.19326 4.24814 4.29616 4.34333 4.56532 Alpha virt. eigenvalues -- 4.60344 4.62099 4.65346 4.67745 4.68947 Alpha virt. eigenvalues -- 4.70395 4.72140 4.89346 4.95904 5.03066 Alpha virt. eigenvalues -- 5.73998 6.02530 6.40888 7.47620 7.60881 Alpha virt. eigenvalues -- 7.64680 7.76072 7.91738 24.97066 25.11733 Alpha virt. eigenvalues -- 25.19508 25.21620 25.21972 51.74363 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.205486 0.075879 -0.090123 0.007154 0.008578 -0.001378 2 C 0.075879 5.572247 0.073409 -0.087907 -0.013777 -0.013320 3 C -0.090123 0.073409 5.075221 0.098084 -0.041524 -0.011525 4 C 0.007154 -0.087907 0.098084 5.289206 0.447378 0.413776 5 H 0.008578 -0.013777 -0.041524 0.447378 0.545548 -0.028773 6 H -0.001378 -0.013320 -0.011525 0.413776 -0.028773 0.523089 7 H -0.000926 0.023937 -0.004637 0.406712 -0.030588 -0.025355 8 C 0.007154 -0.087907 0.098084 0.028200 -0.015470 0.012511 9 H 0.008578 -0.013777 -0.041524 -0.015470 0.000781 -0.000116 10 H -0.000926 0.023937 -0.004637 -0.030306 0.000590 -0.000157 11 H -0.001378 -0.013320 -0.011525 0.012511 -0.000116 -0.000286 12 O 0.026053 -0.173605 0.189007 -0.009772 0.009693 -0.006948 13 H -0.005520 0.025457 0.040976 -0.019555 -0.000303 -0.000080 14 H -0.048631 0.441551 0.003246 -0.014753 0.000487 0.000407 15 H -0.048631 0.441551 0.003246 0.006300 -0.000296 -0.000079 16 H 0.446222 -0.067697 0.017165 -0.000014 0.000167 -0.000084 17 H 0.433412 -0.038269 0.013062 -0.013079 -0.004284 0.000006 18 H 0.433412 -0.038269 0.013062 -0.001378 0.000016 0.000022 7 8 9 10 11 12 1 C -0.000926 0.007154 0.008578 -0.000926 -0.001378 0.026053 2 C 0.023937 -0.087907 -0.013777 0.023937 -0.013320 -0.173605 3 C -0.004637 0.098084 -0.041524 -0.004637 -0.011525 0.189007 4 C 0.406712 0.028200 -0.015470 -0.030306 0.012511 -0.009772 5 H -0.030588 -0.015470 0.000781 0.000590 -0.000116 0.009693 6 H -0.025355 0.012511 -0.000116 -0.000157 -0.000286 -0.006948 7 H 0.556839 -0.030306 0.000590 0.001523 -0.000157 -0.010472 8 C -0.030306 5.289206 0.447378 0.406712 0.413776 -0.009772 9 H 0.000590 0.447378 0.545548 -0.030588 -0.028773 0.009693 10 H 0.001523 0.406712 -0.030588 0.556839 -0.025355 -0.010472 11 H -0.000157 0.413776 -0.028773 -0.025355 0.523089 -0.006948 12 O -0.010472 -0.009772 0.009693 -0.010472 -0.006948 8.258066 13 H 0.001877 -0.019555 -0.000303 0.001877 -0.000080 0.278876 14 H -0.000344 0.006300 -0.000296 -0.000227 -0.000079 -0.002746 15 H -0.000227 -0.014753 0.000487 -0.000344 0.000407 -0.002746 16 H 0.000018 -0.000014 0.000167 0.000018 -0.000084 -0.000343 17 H 0.000217 -0.001378 0.000016 -0.000100 0.000022 -0.000655 18 H -0.000100 -0.013079 -0.004284 0.000217 0.000006 -0.000655 13 14 15 16 17 18 1 C -0.005520 -0.048631 -0.048631 0.446222 0.433412 0.433412 2 C 0.025457 0.441551 0.441551 -0.067697 -0.038269 -0.038269 3 C 0.040976 0.003246 0.003246 0.017165 0.013062 0.013062 4 C -0.019555 -0.014753 0.006300 -0.000014 -0.013079 -0.001378 5 H -0.000303 0.000487 -0.000296 0.000167 -0.004284 0.000016 6 H -0.000080 0.000407 -0.000079 -0.000084 0.000006 0.000022 7 H 0.001877 -0.000344 -0.000227 0.000018 0.000217 -0.000100 8 C -0.019555 0.006300 -0.014753 -0.000014 -0.001378 -0.013079 9 H -0.000303 -0.000296 0.000487 0.000167 0.000016 -0.004284 10 H 0.001877 -0.000227 -0.000344 0.000018 -0.000100 0.000217 11 H -0.000080 -0.000079 0.000407 -0.000084 0.000022 0.000006 12 O 0.278876 -0.002746 -0.002746 -0.000343 -0.000655 -0.000655 13 H 0.444448 -0.000484 -0.000484 0.000019 -0.000010 -0.000010 14 H -0.000484 0.537457 -0.032511 -0.004793 -0.005213 0.004838 15 H -0.000484 -0.032511 0.537457 -0.004793 0.004838 -0.005213 16 H 0.000019 -0.004793 -0.004793 0.547496 -0.027386 -0.027386 17 H -0.000010 -0.005213 0.004838 -0.027386 0.561976 -0.035741 18 H -0.000010 0.004838 -0.005213 -0.027386 -0.035741 0.561976 Mulliken charges: 1 1 C -0.454413 2 C -0.130121 3 C 0.580932 4 C -0.517088 5 H 0.121891 6 H 0.138289 7 H 0.111397 8 C -0.517088 9 H 0.121891 10 H 0.111397 11 H 0.138289 12 O -0.536256 13 H 0.252852 14 H 0.115790 15 H 0.115790 16 H 0.121320 17 H 0.112564 18 H 0.112564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.107966 2 C 0.101460 3 C 0.580932 4 C -0.145511 8 C -0.145511 12 O -0.283403 Electronic spatial extent (au): = 656.9936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7388 Y= -1.5627 Z= 0.0000 Tot= 1.7285 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4036 YY= -44.3804 ZZ= -40.4192 XY= -0.5134 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9975 YY= -3.9793 ZZ= -0.0182 XY= -0.5134 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.6798 YYY= -2.2095 ZZZ= 0.0000 XYY= -1.9093 XXY= 9.5039 XXZ= 0.0000 XZZ= 0.4352 YZZ= 2.6254 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -387.7720 YYYY= -254.2579 ZZZZ= -228.8814 XXXY= 26.5412 XXXZ= 0.0000 YYYX= 39.0055 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -105.1463 XXZZ= -111.2518 YYZZ= -78.8977 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 13.2928 N-N= 2.682192880621D+02 E-N=-1.170569062622D+03 KE= 2.710474247686D+02 Symmetry A' KE= 2.212772444850D+02 Symmetry A" KE= 4.977018028366D+01 1\1\GINC-COMPUTE-0-42\SP\RMP2-Full\6-311+G(2d,p)\C5H12O1\ZDANOVSKAIA\2 6-May-2016\0\\#N MP2/6-311+G(2d,p) NMR Geom=Connectivity\\1. 2-methyl- 2-butanol NMR (C5H12O)\\0,1\C\C,1,1.5259305\C,2,1.5263511,1,115.26255\ C,3,1.524402,2,111.90607,1,62.527243,0\H,4,1.0920678,3,111.59142,2,-66 .650434,0\H,4,1.0922858,3,110.13921,2,54.474779,0\H,4,1.0944888,3,110. 18508,2,173.89008,0\C,3,1.524402,2,111.90607,1,-62.527243,0\H,8,1.0920 678,3,111.59142,2,66.650434,0\H,8,1.0944888,3,110.18508,2,-173.89008,0 \H,8,1.0922858,3,110.13921,2,-54.474779,0\O,3,1.4415398,2,103.40861,1, 180.,0\H,12,0.9670112,3,107.72971,2,180.,0\H,2,1.0944194,1,110.03356,3 ,121.41834,0\H,2,1.0944194,1,110.03356,3,-121.41834,0\H,1,1.0918034,2, 110.23727,3,180.,0\H,1,1.0919105,2,111.75511,3,-60.640598,0\H,1,1.0919 105,2,111.75511,3,60.640598,0\\Version=EM64L-G09RevD.01\State=1-A'\HF= -271.2724816\MP2=-272.4194956\RMSD=5.102e-09\PG=CS [SG(C3H2O1),X(C2H10 )]\\@ IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 2 hours 45 minutes 2.5 seconds. File lengths (MBytes): RWF= 19728 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 07:14:56 2016.