Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567352/Gau-2432.inp" -scrdir="/scratch/webmo-5066/567352/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2433. 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. 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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 24-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; ------------------ 9 alcohol (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 O 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 4 B6 3 A5 2 D4 0 H 4 B7 3 A6 2 D5 0 H 3 B8 2 A7 1 D6 0 H 3 B9 2 A8 1 D7 0 C 2 B10 1 A9 3 D8 0 H 11 B11 2 A10 1 D9 0 H 11 B12 2 A11 1 D10 0 H 11 B13 2 A12 1 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 1.5272 B2 1.53019 B3 1.51996 B4 1.42921 B5 0.96504 B6 1.08984 B7 1.0982 B8 1.09803 B9 1.09633 B10 1.52854 B11 1.09295 B12 1.09174 B13 1.09492 B14 1.09795 B15 1.09293 B16 1.09446 B17 1.09305 A1 110.07381 A2 114.09352 A3 112.58723 A4 107.63667 A5 110.95938 A6 109.88332 A7 108.73038 A8 109.65972 A9 110.25524 A10 110.73739 A11 112.30765 A12 110.2084 A13 108.18419 A14 111.20104 A15 110.26216 A16 111.35828 D1 -175.55462 D2 177.08286 D3 -57.2843 D4 -65.73675 D5 53.32395 D6 -54.44709 D7 61.95751 D8 123.9233 D9 53.33958 D10 173.67959 D11 -65.87109 D12 -117.8009 D13 177.7352 D14 -62.66466 D15 57.09982 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 1.527204 3 6 0 1.437230 0.000000 2.052411 4 6 0 1.545212 -0.107546 3.564709 5 8 0 2.900068 -0.171642 4.015135 6 1 0 3.316310 -0.927636 3.583267 7 1 0 1.131211 0.776680 4.048969 8 1 0 0.978718 -0.979278 3.918561 9 1 0 1.975935 -0.846020 1.605523 10 1 0 1.950259 0.911215 1.723126 11 6 0 -0.800298 1.189924 2.056389 12 1 0 -1.801215 1.208912 1.617819 13 1 0 -0.915572 1.162077 3.141670 14 1 0 -0.301354 2.128370 1.793265 15 1 0 -0.486509 -0.922710 1.869844 16 1 0 -1.018159 -0.040267 -0.395248 17 1 0 0.471471 0.912078 -0.379028 18 1 0 0.552942 -0.854713 -0.398086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527204 0.000000 3 C 2.505598 1.530187 0.000000 4 C 3.886695 2.559428 1.519958 0.000000 5 O 4.955922 3.824873 2.453903 1.429205 0.000000 6 H 4.969731 4.010712 2.595182 1.951840 0.965036 7 H 4.275164 2.870918 2.164053 1.089844 2.007315 8 H 4.155959 2.763234 2.156788 1.098200 2.086430 9 H 2.682866 2.150861 1.098027 2.137587 2.667403 10 H 2.757351 2.161529 1.096330 2.143214 2.707032 11 C 2.507017 1.528540 2.534259 3.075691 4.402642 12 H 2.706137 2.171187 3.483944 4.089256 5.454825 13 H 3.472576 2.189793 2.841229 2.801135 4.135318 14 H 2.799388 2.166001 2.760397 3.398108 4.525026 15 H 2.141121 1.097947 2.141377 2.768564 4.078637 16 H 1.092928 2.175797 3.467217 4.717696 5.900952 17 H 1.094456 2.165154 2.770645 4.212554 5.136263 18 H 1.093047 2.177848 2.741795 4.152903 5.045008 6 7 8 9 10 6 H 0.000000 7 H 2.810023 0.000000 8 H 2.362081 1.767385 0.000000 9 H 2.390552 3.052400 2.522369 0.000000 10 H 2.950863 2.469511 3.055780 1.761354 0.000000 11 C 4.874616 2.805687 3.367198 3.472149 2.784656 12 H 5.883611 3.833594 4.220144 4.299971 3.764740 13 H 4.740330 2.271793 2.962649 3.840965 3.207520 14 H 5.062684 2.994580 3.976549 3.750772 2.560498 15 H 4.171004 3.202114 2.519391 2.477776 3.053301 16 H 5.950095 5.003825 4.845431 3.690111 3.768863 17 H 5.213198 4.478923 4.722689 3.048403 2.570187 18 H 4.846926 4.772016 4.339383 2.457526 3.093628 11 12 13 14 15 11 C 0.000000 12 H 1.092949 0.000000 13 H 1.091741 1.763145 0.000000 14 H 1.094925 1.767984 1.768949 0.000000 15 H 2.143942 2.517098 2.479511 3.057652 0.000000 16 H 2.751610 2.495208 3.737104 3.163287 2.488373 17 H 2.761495 3.039837 3.792321 2.606815 3.056402 18 H 3.469330 3.723503 4.330572 3.798767 2.495714 16 17 18 16 H 0.000000 17 H 1.768113 0.000000 18 H 1.769658 1.768771 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 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 -2.123546 -1.007345 -0.044067 2 6 0 -1.025897 -0.019463 0.345303 3 6 0 0.328117 -0.507036 -0.174689 4 6 0 1.504288 0.355249 0.253514 5 8 0 2.758042 -0.165344 -0.193378 6 1 0 2.842003 -1.062472 0.152173 7 1 0 1.440587 1.349123 -0.189111 8 1 0 1.502322 0.474161 1.345255 9 1 0 0.497772 -1.529407 0.188129 10 1 0 0.305587 -0.559530 -1.269530 11 6 0 -1.364884 1.378754 -0.170944 12 1 0 -2.362976 1.680713 0.156426 13 1 0 -0.659073 2.133199 0.181961 14 1 0 -1.353449 1.390786 -1.265743 15 1 0 -0.974054 0.020653 1.441291 16 1 0 -3.093474 -0.697078 0.352751 17 1 0 -2.210191 -1.067662 -1.133419 18 1 0 -1.907859 -2.010692 0.332132 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8895382 1.7357950 1.4873219 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 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 254.5507165469 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 234 RedAO= T EigKep= 1.89D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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. 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) = -271.265911196 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0009 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 0.74180844D+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= 664365896 words. Actual scratch disk usage= 644476232 words. GetIJB would need an additional 17503932 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= 644476232 words. GetIJB would need an additional 17503932 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 = 0.3954516665D-01 E2= -0.1287747445D+00 alpha-beta T2 = 0.2403960590D+00 E2= -0.8849429924D+00 beta-beta T2 = 0.3954516665D-01 E2= -0.1287747445D+00 ANorm= 0.1148688989D+01 E2 = -0.1142492481D+01 EUMP2 = -0.27240840367728D+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= 2.06D+01 9.44D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.17D-15 1.75D-09 XBig12= 5.47D-01 2.20D-01. 57 vectors produced by pass 2 Test12= 9.17D-15 1.75D-09 XBig12= 4.85D-03 1.30D-02. 57 vectors produced by pass 3 Test12= 9.17D-15 1.75D-09 XBig12= 3.40D-05 1.12D-03. 57 vectors produced by pass 4 Test12= 9.17D-15 1.75D-09 XBig12= 1.75D-07 5.01D-05. 57 vectors produced by pass 5 Test12= 9.17D-15 1.75D-09 XBig12= 1.01D-09 4.56D-06. 55 vectors produced by pass 6 Test12= 9.17D-15 1.75D-09 XBig12= 5.17D-12 3.51D-07. 22 vectors produced by pass 7 Test12= 9.17D-15 1.75D-09 XBig12= 2.58D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 419 with 57 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 168.9387 Anisotropy = 36.0844 XX= 178.3086 YX= 15.2003 ZX= 1.8251 XY= 14.3064 YY= 176.4463 ZY= 1.0888 XZ= 7.5848 YZ= 5.9663 ZZ= 152.0610 Eigenvalues: 151.1904 162.6307 192.9949 2 C Isotropic = 168.1397 Anisotropy = 5.0927 XX= 171.3994 YX= 1.7233 ZX= -0.5249 XY= -2.9471 YY= 165.0704 ZY= 0.8132 XZ= -0.3488 YZ= 0.9162 ZZ= 167.9493 Eigenvalues: 164.7962 168.0880 171.5348 3 C Isotropic = 151.5170 Anisotropy = 39.9848 XX= 177.2956 YX= -8.8005 ZX= -3.7782 XY= 0.4905 YY= 144.1289 ZY= 7.8169 XZ= -2.5836 YZ= 5.9846 ZZ= 133.1264 Eigenvalues: 129.7779 146.5995 178.1735 4 C Isotropic = 133.2698 Anisotropy = 58.0480 XX= 162.0021 YX= -18.7307 ZX= -12.5284 XY= -12.9951 YY= 120.3729 ZY= 13.5859 XZ= -10.6886 YZ= 15.2051 ZZ= 117.4342 Eigenvalues: 104.3419 123.4990 171.9685 5 O Isotropic = 299.2704 Anisotropy = 64.2414 XX= 293.4968 YX= 8.3177 ZX= 5.5138 XY= -15.8647 YY= 337.5802 ZY= -11.2035 XZ= 10.0016 YZ= -22.9847 ZZ= 266.7340 Eigenvalues: 261.4013 294.3117 342.0980 6 H Isotropic = 32.1453 Anisotropy = 17.0131 XX= 30.8875 YX= -5.2828 ZX= -0.3157 XY= -4.4735 YY= 39.9959 ZY= -5.9142 XZ= -0.2357 YZ= -5.0208 ZZ= 25.5526 Eigenvalues: 23.2150 29.7336 43.4874 7 H Isotropic = 28.8253 Anisotropy = 5.3926 XX= 31.5799 YX= -1.6650 ZX= 0.1438 XY= -0.1686 YY= 31.4057 ZY= -1.3671 XZ= -1.1877 YZ= -0.4801 ZZ= 23.4902 Eigenvalues: 23.3362 30.7193 32.4204 8 H Isotropic = 29.0209 Anisotropy = 4.9527 XX= 30.9050 YX= -0.8616 ZX= -0.6534 XY= -0.7794 YY= 25.0375 ZY= 3.3620 XZ= 1.2374 YZ= 2.5542 ZZ= 31.1204 Eigenvalues: 23.7307 31.0094 32.3227 9 H Isotropic = 31.0862 Anisotropy = 6.2347 XX= 32.4215 YX= -1.6823 ZX= 0.6018 XY= -1.3844 YY= 34.0177 ZY= -1.8513 XZ= 0.1060 YZ= -1.3868 ZZ= 26.8195 Eigenvalues: 26.4720 31.5440 35.2427 10 H Isotropic = 30.8926 Anisotropy = 4.8306 XX= 31.0777 YX= 0.2208 ZX= -0.6229 XY= -0.2307 YY= 28.0753 ZY= 1.9220 XZ= -0.7930 YZ= 1.2724 ZZ= 33.5247 Eigenvalues: 27.6320 30.9327 34.1130 11 C Isotropic = 172.2728 Anisotropy = 28.3638 XX= 162.9510 YX= -7.9239 ZX= 1.0354 XY= -5.7129 YY= 186.4921 ZY= -6.4124 XZ= -0.6350 YZ= -10.5138 ZZ= 167.3755 Eigenvalues: 160.2650 165.3714 191.1821 12 H Isotropic = 31.3150 Anisotropy = 10.2052 XX= 34.4585 YX= -3.7443 ZX= -2.0497 XY= -4.8389 YY= 32.1725 ZY= 0.8230 XZ= -1.7822 YZ= 0.6689 ZZ= 27.3140 Eigenvalues: 26.7986 29.0279 38.1185 13 H Isotropic = 31.2026 Anisotropy = 9.0374 XX= 31.0774 YX= 1.4502 ZX= 1.6317 XY= 2.7162 YY= 36.1498 ZY= 1.7483 XZ= 0.9980 YZ= 1.3270 ZZ= 26.3808 Eigenvalues: 25.9367 30.4436 37.2276 14 H Isotropic = 31.7158 Anisotropy = 8.2367 XX= 29.0225 YX= -0.8078 ZX= 1.1401 XY= -0.9265 YY= 30.4965 ZY= -3.4798 XZ= 0.6160 YZ= -2.6029 ZZ= 35.6284 Eigenvalues: 28.5429 29.3976 37.2070 15 H Isotropic = 31.0761 Anisotropy = 8.0475 XX= 28.9840 YX= 0.4248 ZX= -0.0499 XY= 0.2970 YY= 27.8038 ZY= 0.0279 XZ= 0.1615 YZ= -0.1313 ZZ= 36.4404 Eigenvalues: 27.7018 29.0854 36.4411 16 H Isotropic = 31.2027 Anisotropy = 10.2702 XX= 37.3317 YX= 0.1988 ZX= -3.0183 XY= 1.2840 YY= 28.6814 ZY= 0.2632 XZ= -2.2603 YZ= 0.1109 ZZ= 27.5950 Eigenvalues: 26.8517 28.7069 38.0495 17 H Isotropic = 31.4746 Anisotropy = 7.9620 XX= 30.4234 YX= 1.7111 ZX= 2.8789 XY= 1.7881 YY= 29.5157 ZY= 2.3982 XZ= 2.3296 YZ= 1.9501 ZZ= 34.4847 Eigenvalues: 28.1571 29.4842 36.7826 18 H Isotropic = 31.2312 Anisotropy = 9.9360 XX= 29.3632 YX= 2.3525 ZX= -0.0467 XY= 1.1356 YY= 36.8727 ZY= -2.9419 XZ= -0.0747 YZ= -2.1289 ZZ= 27.4577 Eigenvalues: 26.7605 29.0779 37.8552 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= 32136583 LASXX= 149004675 LTotXX= 149004675 LenRXX= 299903800 LTotAB= 150899125 MaxLAS= 171820350 LenRXY= 0 NonZer= 448908475 LenScr= 681184768 LnRSAI= 171820350 LnScr1= 262425600 LExtra= 0 Total= 1415334518 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 25. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3954516665D-01 E2= -0.1287747445D+00 alpha-beta T2 = 0.2403960590D+00 E2= -0.8849429924D+00 beta-beta T2 = 0.3954516665D-01 E2= -0.1287747445D+00 ANorm= 0.1624491547D+01 E2 = -0.1142492481D+01 EUMP2 = -0.27240840367728D+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=2.92D-03 Max=2.09D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=6.96D-04 Max=5.85D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.10D-04 Max=1.92D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.64D-05 Max=4.97D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.09D-05 Max=3.36D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.96D-06 Max=4.12D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.57D-06 Max=1.45D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.86D-07 Max=2.99D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.09D-07 Max=1.20D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.72D-08 Max=2.67D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.46D-09 Max=8.81D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.52D-09 Max=1.90D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.72D-10 Max=3.95D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.02D-10 Max=7.89D-10 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=2.84D-11 Max=1.96D-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= 2. 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 Integrals replicated using symmetry in FoFCou. Calculating GIAO nuclear magnetic shielding tensors. MP2 GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 170.8618 Anisotropy = 42.0374 XX= 181.5685 YX= 17.8178 ZX= 2.5549 XY= 16.7757 YY= 179.4858 ZY= 1.6112 XZ= 8.7840 YZ= 6.7324 ZZ= 151.5311 Eigenvalues: 150.4447 163.2540 198.8867 2 C Isotropic = 167.9865 Anisotropy = 6.9473 XX= 172.3649 YX= 1.4921 ZX= -0.9472 XY= -3.4463 YY= 165.4250 ZY= 0.9301 XZ= -0.5717 YZ= 0.7627 ZZ= 166.1697 Eigenvalues: 164.8487 166.4928 172.6181 3 C Isotropic = 149.3502 Anisotropy = 46.7336 XX= 179.6124 YX= -9.9659 ZX= -4.5336 XY= 1.3059 YY= 140.9387 ZY= 10.3004 XZ= -2.6930 YZ= 8.1064 ZZ= 127.4995 Eigenvalues: 122.7951 144.7496 180.5059 4 C Isotropic = 129.7779 Anisotropy = 66.8429 XX= 163.1202 YX= -20.7009 ZX= -14.6822 XY= -14.4167 YY= 114.4587 ZY= 16.2951 XZ= -12.7032 YZ= 17.9541 ZZ= 111.7549 Eigenvalues: 95.8635 119.1305 174.3398 5 O Isotropic = 306.3552 Anisotropy = 46.7428 XX= 310.7853 YX= 13.7940 ZX= -0.8881 XY= -11.3683 YY= 335.0383 ZY= -6.9401 XZ= 4.3676 YZ= -18.1590 ZZ= 273.2421 Eigenvalues: 270.6969 310.8517 337.5171 6 H Isotropic = 31.8524 Anisotropy = 16.0508 XX= 30.9049 YX= -5.1475 ZX= -0.4018 XY= -4.3743 YY= 39.1294 ZY= -5.6809 XZ= -0.2533 YZ= -4.6166 ZZ= 25.5229 Eigenvalues: 23.2826 29.7217 42.5530 7 H Isotropic = 28.2065 Anisotropy = 5.4278 XX= 31.1804 YX= -1.7145 ZX= 0.2146 XY= -0.1184 YY= 30.5216 ZY= -1.1912 XZ= -1.2368 YZ= -0.1305 ZZ= 22.9175 Eigenvalues: 22.8187 29.9758 31.8250 8 H Isotropic = 28.2895 Anisotropy = 4.7791 XX= 30.3788 YX= -1.0763 ZX= -0.8569 XY= -0.9443 YY= 24.3360 ZY= 3.4939 XZ= 1.2070 YZ= 2.4976 ZZ= 30.1536 Eigenvalues: 22.9351 30.4578 31.4755 9 H Isotropic = 30.5531 Anisotropy = 6.0624 XX= 31.9335 YX= -1.8512 ZX= 0.6518 XY= -1.4791 YY= 33.1689 ZY= -1.8575 XZ= 0.0403 YZ= -1.2132 ZZ= 26.5570 Eigenvalues: 26.2178 30.8468 34.5947 10 H Isotropic = 30.4304 Anisotropy = 4.3296 XX= 30.6533 YX= 0.2467 ZX= -0.6456 XY= -0.3432 YY= 27.9421 ZY= 1.9122 XZ= -0.7945 YZ= 1.0888 ZZ= 32.6958 Eigenvalues: 27.5003 30.4741 33.3168 11 C Isotropic = 174.6644 Anisotropy = 33.3865 XX= 163.3245 YX= -9.0495 ZX= 1.4104 XY= -6.8174 YY= 191.4364 ZY= -7.6699 XZ= -0.4475 YZ= -12.1026 ZZ= 169.2321 Eigenvalues: 160.5259 166.5451 196.9220 12 H Isotropic = 30.9145 Anisotropy = 10.2809 XX= 33.9436 YX= -3.7316 ZX= -2.0999 XY= -5.0676 YY= 31.8080 ZY= 0.8531 XZ= -1.7433 YZ= 0.6688 ZZ= 26.9920 Eigenvalues: 26.4505 28.5245 37.7685 13 H Isotropic = 30.7673 Anisotropy = 9.2269 XX= 30.5294 YX= 1.3393 ZX= 1.6894 XY= 2.8404 YY= 35.8769 ZY= 1.7867 XZ= 0.9799 YZ= 1.2632 ZZ= 25.8957 Eigenvalues: 25.4457 29.9377 36.9186 14 H Isotropic = 31.4017 Anisotropy = 8.1742 XX= 28.7718 YX= -0.7705 ZX= 1.1763 XY= -0.9046 YY= 30.1820 ZY= -3.6094 XZ= 0.5627 YZ= -2.5082 ZZ= 35.2512 Eigenvalues: 28.2869 29.0670 36.8512 15 H Isotropic = 30.4895 Anisotropy = 7.8499 XX= 28.3882 YX= 0.4184 ZX= -0.0202 XY= 0.3272 YY= 27.3602 ZY= -0.0329 XZ= 0.2100 YZ= -0.2021 ZZ= 35.7200 Eigenvalues: 27.2369 28.5088 35.7227 16 H Isotropic = 30.7833 Anisotropy = 10.4023 XX= 36.9939 YX= 0.1783 ZX= -3.0867 XY= 1.5042 YY= 28.1726 ZY= 0.2622 XZ= -2.1773 YZ= 0.0888 ZZ= 27.1833 Eigenvalues: 26.4380 28.1937 37.7181 17 H Isotropic = 31.1180 Anisotropy = 7.8391 XX= 30.1339 YX= 1.6710 ZX= 2.9570 XY= 1.7604 YY= 29.2259 ZY= 2.4776 XZ= 2.2323 YZ= 1.8887 ZZ= 33.9943 Eigenvalues: 27.8976 29.1124 36.3441 18 H Isotropic = 30.8275 Anisotropy = 10.0665 XX= 28.8654 YX= 2.5737 ZX= -0.0583 XY= 1.1034 YY= 36.5253 ZY= -3.0180 XZ= -0.0832 YZ= -2.0560 ZZ= 27.0917 Eigenvalues: 26.3862 28.5577 37.5385 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 -- -20.55406 -11.27134 -11.23027 -11.21997 -11.21417 Alpha occ. eigenvalues -- -11.21415 -1.35365 -1.09820 -0.98507 -0.93329 Alpha occ. eigenvalues -- -0.85587 -0.77256 -0.68954 -0.63874 -0.61730 Alpha occ. eigenvalues -- -0.61334 -0.56518 -0.54849 -0.53758 -0.53546 Alpha occ. eigenvalues -- -0.50281 -0.47129 -0.46574 -0.46044 -0.43285 Alpha virt. eigenvalues -- 0.06902 0.07844 0.08239 0.08730 0.10966 Alpha virt. eigenvalues -- 0.11292 0.11440 0.12157 0.12607 0.14207 Alpha virt. eigenvalues -- 0.14846 0.15780 0.16721 0.17161 0.18177 Alpha virt. eigenvalues -- 0.18833 0.21035 0.22135 0.25611 0.27128 Alpha virt. eigenvalues -- 0.28179 0.30159 0.30212 0.30902 0.32111 Alpha virt. eigenvalues -- 0.32581 0.33830 0.34562 0.35507 0.36201 Alpha virt. eigenvalues -- 0.37314 0.37863 0.38435 0.39407 0.41353 Alpha virt. eigenvalues -- 0.42409 0.42712 0.44062 0.45776 0.46160 Alpha virt. eigenvalues -- 0.49901 0.52263 0.52676 0.55481 0.58721 Alpha virt. eigenvalues -- 0.61430 0.62936 0.65454 0.66076 0.69346 Alpha virt. eigenvalues -- 0.71327 0.73030 0.74939 0.76866 0.79149 Alpha virt. eigenvalues -- 0.79862 0.80834 0.82022 0.82611 0.84091 Alpha virt. eigenvalues -- 0.84896 0.85929 0.88333 0.89867 0.90969 Alpha virt. eigenvalues -- 0.93365 0.93796 0.94683 0.95174 0.97649 Alpha virt. eigenvalues -- 0.99607 1.02777 1.04219 1.08769 1.10858 Alpha virt. eigenvalues -- 1.12661 1.13991 1.16532 1.19904 1.24154 Alpha virt. eigenvalues -- 1.26585 1.27670 1.29205 1.32487 1.32959 Alpha virt. eigenvalues -- 1.37388 1.39394 1.40364 1.43052 1.45974 Alpha virt. eigenvalues -- 1.47255 1.48050 1.51944 1.53587 1.54581 Alpha virt. eigenvalues -- 1.58438 1.59790 1.62815 1.68028 1.70505 Alpha virt. eigenvalues -- 1.71314 1.74520 1.75524 1.78257 1.79346 Alpha virt. eigenvalues -- 1.84070 1.98004 1.99437 2.00744 2.04456 Alpha virt. eigenvalues -- 2.06369 2.08573 2.10053 2.14397 2.18485 Alpha virt. eigenvalues -- 2.21227 2.25462 2.25972 2.34979 2.37770 Alpha virt. eigenvalues -- 2.40642 2.42398 2.49482 2.50351 2.52273 Alpha virt. eigenvalues -- 2.55370 2.57058 2.58990 2.61232 2.62443 Alpha virt. eigenvalues -- 2.63828 2.66956 2.67990 2.71271 2.72359 Alpha virt. eigenvalues -- 2.72966 2.74986 2.76518 2.76949 2.80971 Alpha virt. eigenvalues -- 2.82104 2.87882 2.95192 2.99057 3.00137 Alpha virt. eigenvalues -- 3.01873 3.03755 3.06557 3.07945 3.13983 Alpha virt. eigenvalues -- 3.20316 3.22302 3.25151 3.28044 3.34907 Alpha virt. eigenvalues -- 3.40014 3.45661 3.58526 3.62404 3.65137 Alpha virt. eigenvalues -- 3.68745 3.70050 3.71979 3.73262 3.75641 Alpha virt. eigenvalues -- 3.76922 3.79905 3.84378 3.86121 3.88804 Alpha virt. eigenvalues -- 3.91810 3.92743 3.94895 3.95993 3.99800 Alpha virt. eigenvalues -- 4.03778 4.05285 4.07952 4.09324 4.11775 Alpha virt. eigenvalues -- 4.16977 4.22648 4.23358 4.28155 4.38952 Alpha virt. eigenvalues -- 4.60684 4.61906 4.64012 4.66740 4.68089 Alpha virt. eigenvalues -- 4.69641 4.77568 4.88108 4.96429 5.01386 Alpha virt. eigenvalues -- 5.64293 5.98875 6.33416 7.44178 7.55352 Alpha virt. eigenvalues -- 7.59034 7.72209 7.89334 25.01039 25.11071 Alpha virt. eigenvalues -- 25.14328 25.19275 25.23189 51.66605 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.645648 -0.157827 0.263597 -0.201038 0.007818 -0.000678 2 C -0.157827 5.624088 -0.309298 0.065938 -0.001393 0.005623 3 C 0.263597 -0.309298 5.926176 -0.338317 -0.021798 -0.007306 4 C -0.201038 0.065938 -0.338317 5.515747 0.152456 -0.005347 5 O 0.007818 -0.001393 -0.021798 0.152456 8.182269 0.272062 6 H -0.000678 0.005623 -0.007306 -0.005347 0.272062 0.467896 7 H -0.003497 0.003728 -0.064427 0.477269 -0.048251 0.007697 8 H 0.010740 -0.003183 0.046364 0.352437 -0.035810 -0.006685 9 H -0.005319 -0.020450 0.415366 -0.033804 -0.003656 0.004436 10 H -0.005099 -0.024437 0.503205 -0.064567 -0.001555 0.000456 11 C -0.164444 0.002202 -0.120055 0.140092 -0.000873 -0.000379 12 H -0.008914 -0.051589 0.030910 -0.002066 0.000018 0.000000 13 H 0.016925 -0.007836 -0.031699 0.011699 0.000302 -0.000060 14 H -0.020002 0.002114 -0.014717 -0.006305 0.000038 -0.000003 15 H -0.059887 0.563505 -0.065572 -0.007984 -0.000475 0.000173 16 H 0.433342 -0.056827 0.032696 -0.000075 0.000026 -0.000002 17 H 0.408865 0.050465 -0.050272 0.004415 -0.000099 0.000009 18 H 0.415693 -0.041034 -0.015861 -0.000407 0.000006 -0.000010 7 8 9 10 11 12 1 C -0.003497 0.010740 -0.005319 -0.005099 -0.164444 -0.008914 2 C 0.003728 -0.003183 -0.020450 -0.024437 0.002202 -0.051589 3 C -0.064427 0.046364 0.415366 0.503205 -0.120055 0.030910 4 C 0.477269 0.352437 -0.033804 -0.064567 0.140092 -0.002066 5 O -0.048251 -0.035810 -0.003656 -0.001555 -0.000873 0.000018 6 H 0.007697 -0.006685 0.004436 0.000456 -0.000379 0.000000 7 H 0.574881 -0.042277 0.005952 -0.006445 -0.007470 0.000215 8 H -0.042277 0.605018 -0.007150 0.005007 -0.018241 -0.000082 9 H 0.005952 -0.007150 0.597471 -0.039917 0.011424 -0.000226 10 H -0.006445 0.005007 -0.039917 0.529896 -0.024696 -0.000380 11 C -0.007470 -0.018241 0.011424 -0.024696 5.490198 0.422422 12 H 0.000215 -0.000082 -0.000226 -0.000380 0.422422 0.552040 13 H -0.003269 -0.000022 -0.000276 0.000240 0.404623 -0.024588 14 H 0.000015 0.000048 -0.000229 0.001451 0.436413 -0.029021 15 H 0.000227 0.000851 -0.007606 0.005190 -0.076967 -0.004836 16 H -0.000009 0.000000 -0.000096 -0.000381 -0.021060 0.002501 17 H 0.000021 -0.000035 -0.000055 0.001373 -0.020604 -0.000303 18 H -0.000011 0.000076 0.001990 0.000123 0.026319 0.000077 13 14 15 16 17 18 1 C 0.016925 -0.020002 -0.059887 0.433342 0.408865 0.415693 2 C -0.007836 0.002114 0.563505 -0.056827 0.050465 -0.041034 3 C -0.031699 -0.014717 -0.065572 0.032696 -0.050272 -0.015861 4 C 0.011699 -0.006305 -0.007984 -0.000075 0.004415 -0.000407 5 O 0.000302 0.000038 -0.000475 0.000026 -0.000099 0.000006 6 H -0.000060 -0.000003 0.000173 -0.000002 0.000009 -0.000010 7 H -0.003269 0.000015 0.000227 -0.000009 0.000021 -0.000011 8 H -0.000022 0.000048 0.000851 0.000000 -0.000035 0.000076 9 H -0.000276 -0.000229 -0.007606 -0.000096 -0.000055 0.001990 10 H 0.000240 0.001451 0.005190 -0.000381 0.001373 0.000123 11 C 0.404623 0.436413 -0.076967 -0.021060 -0.020604 0.026319 12 H -0.024588 -0.029021 -0.004836 0.002501 -0.000303 0.000077 13 H 0.557889 -0.030443 -0.006577 -0.000020 -0.000371 -0.000251 14 H -0.030443 0.530805 0.005156 0.000115 0.001806 -0.000388 15 H -0.006577 0.005156 0.594164 -0.006614 0.005576 -0.006301 16 H -0.000020 0.000115 -0.006614 0.552287 -0.030891 -0.022875 17 H -0.000371 0.001806 0.005576 -0.030891 0.537744 -0.031783 18 H -0.000251 -0.000388 -0.006301 -0.022875 -0.031783 0.559904 Mulliken charges: 1 1 C -0.575923 2 C 0.356213 3 C -0.178991 4 C -0.060143 5 O -0.501085 6 H 0.262119 7 H 0.105652 8 H 0.092946 9 H 0.082146 10 H 0.120536 11 C -0.478902 12 H 0.113820 13 H 0.113733 14 H 0.123146 15 H 0.067977 16 H 0.117883 17 H 0.124139 18 H 0.114733 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.219167 2 C 0.424190 3 C 0.023691 4 C 0.138454 5 O -0.238966 11 C -0.128202 Electronic spatial extent (au): = 845.7935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5228 Y= -0.8308 Z= 1.0450 Tot= 2.0251 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1956 YY= -38.4184 ZZ= -40.2983 XY= -3.3282 XZ= 2.6668 YZ= -0.7493 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2248 YY= 3.5524 ZZ= 1.6725 XY= -3.3282 XZ= 2.6668 YZ= -0.7493 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.2657 YYY= -3.8932 ZZZ= -0.4688 XYY= 12.3110 XXY= -9.8385 XXZ= 8.7021 XZZ= 2.9140 YZZ= -0.2498 YYZ= 1.2437 XYZ= -2.0352 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.5395 YYYY= -239.7881 ZZZZ= -87.7002 XXXY= -44.6833 XXXZ= 14.2907 YYYX= -8.4799 YYYZ= -2.3828 ZZZX= 2.4901 ZZZY= -0.0860 XXYY= -155.6316 XXZZ= -148.9781 YYZZ= -56.8240 XXYZ= -3.9013 YYXZ= -0.3979 ZZXY= -0.7081 N-N= 2.545507165469D+02 E-N=-1.143102588052D+03 KE= 2.710320190978D+02 1\1\GINC-COMPUTE-0-45\SP\RMP2-Full\6-311+G(2d,p)\C5H12O1\ZDANOVSKAIA\2 4-May-2016\0\\#N MP2/6-311+G(2d,p) NMR Geom=Connectivity\\9 alcohol (C 5H12O)\\0,1\C\C,1,1.5272044\C,2,1.5301873,1,110.07381\C,3,1.5199577,2, 114.09352,1,-175.55462,0\O,4,1.4292052,3,112.58723,2,177.08286,0\H,5,0 .9650355,4,107.63667,3,-57.284299,0\H,4,1.0898441,3,110.95938,2,-65.73 6751,0\H,4,1.0981996,3,109.88332,2,53.323949,0\H,3,1.0980265,2,108.730 38,1,-54.447087,0\H,3,1.0963303,2,109.65972,1,61.957507,0\C,2,1.528539 8,1,110.25524,3,123.9233,0\H,11,1.0929492,2,110.73739,1,53.339575,0\H, 11,1.091741,2,112.30765,1,173.67959,0\H,11,1.0949248,2,110.2084,1,-65. 871088,0\H,2,1.0979466,1,108.18419,3,-117.8009,0\H,1,1.0929275,2,111.2 0104,3,177.7352,0\H,1,1.0944557,2,110.26216,3,-62.664657,0\H,1,1.09304 7,2,111.35828,3,57.099821,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-27 1.2659112\MP2=-272.4084037\RMSD=4.728e-09\PG=C01 [X(C5H12O1)]\\@ THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 3 hours 21 minutes 23.2 seconds. File lengths (MBytes): RWF= 19729 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue May 24 21:41:38 2016.