Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567404/Gau-6687.inp" -scrdir="/scratch/webmo-5066/567404/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6688. 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 25-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. Product C7H14O2 ------------------ 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 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 7 B8 6 A7 5 D6 0 H 7 B9 6 A8 5 D7 0 O 6 B10 5 A9 4 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 2 A12 1 D11 0 H 3 B14 2 A13 1 D12 0 C 2 B15 1 A14 3 D13 0 H 16 B16 2 A15 1 D14 0 H 16 B17 2 A16 1 D15 0 H 16 B18 2 A17 1 D16 0 H 2 B19 1 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.52702 B2 1.53029 B3 1.51253 B4 1.44589 B5 1.35387 B6 1.50354 B7 1.09082 B8 1.0872 B9 1.09083 B10 1.21253 B11 1.09082 B12 1.0936 B13 1.09484 B14 1.09625 B15 1.52857 B16 1.09286 B17 1.0919 B18 1.09506 B19 1.09775 B20 1.09279 B21 1.09449 B22 1.09292 A1 109.82536 A2 113.20158 A3 107.07423 A4 114.69232 A5 110.73226 A6 109.73177 A7 109.40124 A8 109.72209 A9 123.5219 A10 112.62694 A11 111.59615 A12 109.38734 A13 109.40592 A14 110.31774 A15 110.6993 A16 112.3475 A17 110.23086 A18 108.20853 A19 111.13375 A20 110.2696 A21 111.35225 D1 -176.59832 D2 173.75765 D3 179.28787 D4 -179.83748 D5 59.00845 D6 179.91902 D7 -59.19963 D8 0.20551 D9 -67.03213 D10 54.6902 D11 -55.64384 D12 61.25168 D13 124.0366 D14 53.21106 D15 173.49803 D16 -65.95972 D17 -117.59486 D18 177.51274 D19 -62.91368 D20 56.88521 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 1.527018 3 6 0 1.439590 0.000000 2.046023 4 6 0 1.529497 -0.082489 3.553626 5 8 0 2.929012 -0.223546 3.888363 6 6 0 3.188612 -0.296829 5.215093 7 6 0 4.665115 -0.437663 5.461553 8 1 0 5.192932 0.415794 5.033880 9 1 0 4.848970 -0.493040 6.531663 10 1 0 5.036049 -1.338270 4.970397 11 8 0 2.328903 -0.253299 6.069041 12 1 0 1.143669 0.810846 4.046558 13 1 0 0.983554 -0.946490 3.942739 14 1 0 1.979153 -0.852591 1.621003 15 1 0 1.950902 0.906524 1.701729 16 6 0 -0.802343 1.187885 2.057778 17 1 0 -1.802545 1.205985 1.617767 18 1 0 -0.920018 1.157793 3.142902 19 1 0 -0.304847 2.127834 1.796725 20 1 0 -0.483035 -0.924162 1.870040 21 1 0 -1.018328 -0.044234 -0.394001 22 1 0 0.467495 0.914103 -0.379173 23 1 0 0.556096 -0.852569 -0.397932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527018 0.000000 3 C 2.501725 1.530289 0.000000 4 C 3.869680 2.540336 1.512533 0.000000 5 O 4.873238 3.768956 2.379615 1.445887 0.000000 6 C 6.119849 4.884388 3.631830 2.357769 1.353874 7 C 7.196069 6.118448 4.718200 3.687606 2.352622 8 H 7.244264 6.279928 4.815366 3.982485 2.616543 9 H 8.149737 6.985847 5.655787 4.478410 3.278094 10 H 7.201222 6.245768 4.824671 3.984989 2.617826 11 O 6.505475 5.110569 4.127919 2.644908 2.261940 12 H 4.282532 2.883319 2.178803 1.090822 2.069406 13 H 4.172339 2.774694 2.168258 1.093600 2.076153 14 H 2.696592 2.157033 1.094843 2.128446 2.537489 15 H 2.742934 2.158316 1.096250 2.141320 2.648608 16 C 2.507843 1.528572 2.537217 3.047768 4.389326 17 H 2.705686 2.170669 3.485576 4.063277 5.439374 18 H 3.473435 2.190433 2.848048 2.776169 4.156782 19 H 2.801577 2.166415 2.762768 3.367053 4.512403 20 H 2.141132 1.097753 2.140451 2.755569 4.025736 21 H 1.092788 2.174687 3.463673 4.698578 5.826859 22 H 1.094490 2.165110 2.768054 4.193799 5.056201 23 H 1.092917 2.177510 2.735022 4.141901 4.939506 6 7 8 9 10 6 C 0.000000 7 C 1.503542 0.000000 8 H 2.134939 1.090818 0.000000 9 H 2.128061 1.087200 1.785397 0.000000 10 H 2.134830 1.090835 1.762210 1.785207 0.000000 11 O 1.212527 2.420933 3.117997 2.573370 3.116539 12 H 2.602731 3.995193 4.186573 4.648131 4.541233 13 H 2.627399 4.014921 4.556892 4.674354 4.199082 14 H 3.832642 4.704932 4.856429 5.699097 4.560585 15 H 3.914551 4.828050 4.674912 5.803950 5.024084 16 C 5.301012 6.642378 6.737702 7.401249 6.996544 17 H 6.333313 7.701097 7.825019 8.442494 8.029927 18 H 4.826048 6.254225 6.441623 6.891312 6.711543 19 H 5.456050 6.686797 6.605741 7.473316 7.114158 20 H 5.006387 6.295958 6.634904 7.095552 6.343814 21 H 7.015988 8.169689 8.261553 9.087983 8.191873 22 H 6.337716 7.318563 7.202722 8.302832 7.386661 23 H 6.224551 7.168664 7.253521 8.159492 7.008911 11 12 13 14 15 11 O 0.000000 12 H 2.574417 0.000000 13 H 2.609911 1.767667 0.000000 14 H 4.501835 3.057511 2.527942 0.000000 15 H 4.534478 2.481734 3.064563 1.761193 0.000000 16 C 5.288851 2.807911 3.361259 3.477216 2.790393 17 H 6.245976 3.838663 4.219122 4.305692 3.766310 18 H 4.594449 2.279423 2.948107 3.842266 3.222157 19 H 5.555098 2.982349 3.964445 3.759052 2.566910 20 H 5.097907 3.223918 2.539185 2.475784 3.050211 21 H 7.281385 5.012380 4.860958 3.701159 3.756641 22 H 6.812278 4.478277 4.733608 3.067087 2.555525 23 H 6.732288 4.781807 4.362678 2.470058 3.073836 16 17 18 19 20 16 C 0.000000 17 H 1.092859 0.000000 18 H 1.091900 1.762728 0.000000 19 H 1.095060 1.767747 1.769634 0.000000 20 H 2.144282 2.518387 2.479046 3.058072 0.000000 21 H 2.752451 2.495046 3.736872 3.166420 2.487306 22 H 2.761553 3.037440 3.793360 2.608484 3.056416 23 H 3.469773 3.723423 4.331048 3.800072 2.495719 21 22 23 21 H 0.000000 22 H 1.768135 0.000000 23 H 1.769812 1.768992 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 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 3.518899 -0.960020 -0.145675 2 6 0 2.372266 0.032290 -0.325505 3 6 0 1.048211 -0.628286 0.064754 4 6 0 -0.152270 0.263363 -0.162324 5 8 0 -1.329176 -0.533171 0.104160 6 6 0 -2.502851 0.126189 -0.039736 7 6 0 -3.663411 -0.781004 0.261494 8 1 0 -3.580612 -1.158603 1.281517 9 1 0 -4.593043 -0.230318 0.140940 10 1 0 -3.645338 -1.638162 -0.412949 11 8 0 -2.580785 1.290592 -0.368846 12 1 0 -0.162898 1.129730 0.500388 13 1 0 -0.195637 0.625178 -1.193425 14 1 0 0.913041 -1.544375 -0.519362 15 1 0 1.085593 -0.923711 1.119785 16 6 0 2.639536 1.303807 0.479692 17 1 0 3.621310 1.716801 0.234954 18 1 0 1.897420 2.081139 0.286652 19 1 0 2.627462 1.082476 1.552083 20 1 0 2.315332 0.301787 -1.388139 21 1 0 4.470276 -0.524003 -0.460249 22 1 0 3.611836 -1.245375 0.906866 23 1 0 3.352661 -1.869960 -0.727776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2973644 0.6120438 0.5581741 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 462.4418223465 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 327 RedAO= T EigKep= 5.30D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 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) = -423.102370648 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0011 Range of M.O.s used for correlation: 1 327 NBasis= 327 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 327 NOA= 36 NOB= 36 NVA= 291 NVB= 291 **** Warning!!: The largest alpha MO coefficient is 0.11021319D+03 Disk-based method using ON**2 memory for 36 occupieds at a time. Permanent disk used for amplitudes= 136329426 words. Estimated scratch disk usage= 2397192156 words. Actual scratch disk usage= 2390965212 words. GetIJB would need an additional 42799065 words of memory to use all 4 processors. JobTyp=1 Pass 1: I= 1 to 36 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Actual scratch disk usage= 2390965212 words. GetIJB would need an additional 42799065 words of memory to use all 4 processors. JobTyp=1 Pass 1: I= 1 to 36 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5993799124D-01 E2= -0.1984619852D+00 alpha-beta T2 = 0.3499600277D+00 E2= -0.1304149368D+01 beta-beta T2 = 0.5993799124D-01 E2= -0.1984619852D+00 ANorm= 0.1212367935D+01 E2 = -0.1701073338D+01 EUMP2 = -0.42480344398618D+03 IDoAtm=11111111111111111111111 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= 23 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 72. 72 vectors produced by pass 0 Test12= 1.46D-14 1.39D-09 XBig12= 2.56D+01 1.15D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.46D-14 1.39D-09 XBig12= 1.06D+00 4.36D-01. 72 vectors produced by pass 2 Test12= 1.46D-14 1.39D-09 XBig12= 1.61D-02 3.22D-02. 72 vectors produced by pass 3 Test12= 1.46D-14 1.39D-09 XBig12= 1.46D-04 2.26D-03. 72 vectors produced by pass 4 Test12= 1.46D-14 1.39D-09 XBig12= 6.69D-07 1.19D-04. 72 vectors produced by pass 5 Test12= 1.46D-14 1.39D-09 XBig12= 3.74D-09 1.04D-05. 70 vectors produced by pass 6 Test12= 1.46D-14 1.39D-09 XBig12= 2.20D-11 8.45D-07. 30 vectors produced by pass 7 Test12= 1.46D-14 1.39D-09 XBig12= 1.21D-13 6.53D-08. 7 vectors produced by pass 8 Test12= 1.46D-14 1.39D-09 XBig12= 6.65D-16 3.47D-09. 7 vectors produced by pass 9 Test12= 1.46D-14 1.39D-09 XBig12= 1.79D-15 5.13D-09. 6 vectors produced by pass 10 Test12= 1.46D-14 1.39D-09 XBig12= 2.65D-15 7.58D-09. 4 vectors produced by pass 11 Test12= 1.46D-14 1.39D-09 XBig12= 1.60D-15 5.89D-09. 4 vectors produced by pass 12 Test12= 1.46D-14 1.39D-09 XBig12= 1.62D-15 5.36D-09. 4 vectors produced by pass 13 Test12= 1.46D-14 1.39D-09 XBig12= 1.12D-15 4.74D-09. 3 vectors produced by pass 14 Test12= 1.46D-14 1.39D-09 XBig12= 1.68D-15 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 567 with 72 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 168.9804 Anisotropy = 36.1906 XX= 179.9697 YX= -15.1625 ZX= -1.4957 XY= -15.6521 YY= 175.0380 ZY= 3.8893 XZ= 4.3991 YZ= -0.8003 ZZ= 151.9336 Eigenvalues: 151.5023 162.3316 193.1075 2 C Isotropic = 167.9914 Anisotropy = 5.6855 XX= 171.6304 YX= -1.5652 ZX= -0.9643 XY= 3.1480 YY= 164.7977 ZY= -1.4976 XZ= 0.3515 YZ= -1.7144 ZZ= 167.5461 Eigenvalues: 164.0119 168.1805 171.7818 3 C Isotropic = 157.4466 Anisotropy = 34.7548 XX= 177.9675 YX= 10.8930 ZX= -2.0092 XY= 4.8971 YY= 152.6764 ZY= -4.7318 XZ= -3.6290 YZ= -3.6348 ZZ= 141.6959 Eigenvalues: 140.2831 151.4402 180.6164 4 C Isotropic = 130.7551 Anisotropy = 54.6291 XX= 156.3380 YX= 24.2816 ZX= -8.1910 XY= 14.2015 YY= 123.9110 ZY= -7.3434 XZ= -6.8791 YZ= -8.5192 ZZ= 112.0162 Eigenvalues: 107.9221 117.1687 167.1745 5 O Isotropic = 152.0193 Anisotropy = 196.5741 XX= 236.1734 YX= -51.1256 ZX= 12.4494 XY= -167.6557 YY= 25.4673 ZY= 58.2886 XZ= 46.9143 YZ= 54.1229 ZZ= 194.4173 Eigenvalues: -38.2988 211.2881 283.0687 6 C Isotropic = 10.9433 Anisotropy = 116.1128 XX= -97.3848 YX= 0.7724 ZX= 6.6722 XY= 27.9513 YY= 45.4003 ZY= 11.2850 XZ= -0.8979 YZ= 12.4452 ZZ= 84.8145 Eigenvalues: -98.8308 43.3089 88.3518 7 C Isotropic = 171.4889 Anisotropy = 41.8576 XX= 192.9262 YX= 8.0998 ZX= -3.8090 XY= 17.8056 YY= 167.7798 ZY= -5.1000 XZ= -6.6286 YZ= -4.6589 ZZ= 153.7606 Eigenvalues: 152.1883 162.8843 199.3939 8 H Isotropic = 30.1934 Anisotropy = 6.7464 XX= 29.8866 YX= 1.1613 ZX= -1.4316 XY= 0.2036 YY= 28.0032 ZY= -3.2164 XZ= -0.7769 YZ= -3.2561 ZZ= 32.6903 Eigenvalues: 26.3477 29.5414 34.6910 9 H Isotropic = 30.3506 Anisotropy = 8.5913 XX= 35.5222 YX= -3.7211 ZX= 0.7196 XY= -0.0942 YY= 29.2884 ZY= -0.9225 XZ= -0.3192 YZ= -0.7906 ZZ= 26.2412 Eigenvalues: 26.0071 28.9666 36.0781 10 H Isotropic = 30.1910 Anisotropy = 6.8263 XX= 29.9919 YX= 2.0292 ZX= 0.6306 XY= 0.8771 YY= 32.1467 ZY= 3.4918 XZ= 0.5825 YZ= 3.4579 ZZ= 28.4345 Eigenvalues: 26.3357 29.4955 34.7419 11 O Isotropic = -98.7199 Anisotropy = 618.8576 XX= -284.7518 YX= 98.0162 ZX= -5.6061 XY= 72.1998 YY= -278.0216 ZY= 165.8814 XZ= 1.6961 YZ= 165.6350 ZZ= 266.6137 Eigenvalues: -389.7063 -220.3052 313.8518 12 H Isotropic = 28.2826 Anisotropy = 6.5105 XX= 32.1438 YX= 1.5560 ZX= 0.6102 XY= 0.4282 YY= 28.9015 ZY= 2.7968 XZ= 0.3159 YZ= 2.7592 ZZ= 23.8027 Eigenvalues: 22.5815 29.6435 32.6230 13 H Isotropic = 28.5919 Anisotropy = 4.1878 XX= 31.2417 YX= 0.7067 ZX= -0.5813 XY= -0.1255 YY= 25.5604 ZY= -3.1228 XZ= 0.3107 YZ= -3.2313 ZZ= 28.9735 Eigenvalues: 23.6563 30.7356 31.3837 14 H Isotropic = 30.6486 Anisotropy = 6.8593 XX= 31.9991 YX= 1.4685 ZX= 0.8336 XY= 1.0331 YY= 33.1303 ZY= 3.5622 XZ= 0.3049 YZ= 3.2990 ZZ= 26.8163 Eigenvalues: 25.3111 31.4132 35.2215 15 H Isotropic = 31.0435 Anisotropy = 5.2853 XX= 31.5814 YX= -0.1217 ZX= -0.6182 XY= 0.2132 YY= 28.9005 ZY= -3.4260 XZ= -0.3049 YZ= -3.0298 ZZ= 32.6486 Eigenvalues: 27.0340 31.5295 34.5670 16 C Isotropic = 172.2762 Anisotropy = 28.1911 XX= 162.5275 YX= 6.3031 ZX= 2.1642 XY= 4.6734 YY= 182.7077 ZY= 9.6710 XZ= 0.1633 YZ= 13.7123 ZZ= 171.5935 Eigenvalues: 160.5519 165.2064 191.0703 17 H Isotropic = 31.2708 Anisotropy = 10.3701 XX= 34.1568 YX= 4.1898 ZX= -1.1456 XY= 5.2327 YY= 32.6262 ZY= 0.1995 XZ= -0.5954 YZ= 0.4052 ZZ= 27.0294 Eigenvalues: 26.6842 28.9440 38.1842 18 H Isotropic = 31.1248 Anisotropy = 8.9467 XX= 31.5551 YX= -1.9747 ZX= 1.2726 XY= -3.0022 YY= 35.9673 ZY= 0.3588 XZ= 0.5763 YZ= 0.8371 ZZ= 25.8520 Eigenvalues: 25.6044 30.6807 37.0892 19 H Isotropic = 31.7301 Anisotropy = 8.1090 XX= 29.1696 YX= 0.5178 ZX= 1.1323 XY= 0.8086 YY= 29.4601 ZY= 2.1770 XZ= 0.8993 YZ= 1.3407 ZZ= 36.5607 Eigenvalues: 28.6166 29.4377 37.1361 20 H Isotropic = 30.9841 Anisotropy = 7.9867 XX= 29.1211 YX= -0.3602 ZX= -0.2142 XY= -0.3308 YY= 27.9313 ZY= -1.9029 XZ= -0.1246 YZ= -1.7925 ZZ= 35.8998 Eigenvalues: 27.4405 29.2032 36.3085 21 H Isotropic = 31.1752 Anisotropy = 10.4663 XX= 37.4649 YX= 0.8584 ZX= -2.9458 XY= -0.3686 YY= 28.6470 ZY= -0.2042 XZ= -2.4590 YZ= -0.0156 ZZ= 27.4136 Eigenvalues: 26.7320 28.6408 38.1528 22 H Isotropic = 31.4717 Anisotropy = 8.0142 XX= 30.7565 YX= -2.3209 ZX= 2.5791 XY= -2.2527 YY= 30.3748 ZY= -3.1485 XZ= 2.0713 YZ= -2.7673 ZZ= 33.2838 Eigenvalues: 28.1110 29.4896 36.8145 23 H Isotropic = 31.1648 Anisotropy = 9.9693 XX= 29.6250 YX= -2.6753 ZX= -0.8179 XY= -1.5088 YY= 35.1342 ZY= 4.6190 XZ= -0.5568 YZ= 3.8201 ZZ= 28.7352 Eigenvalues: 26.6007 29.0826 37.8110 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 = 219493152 In DefCFB: NBatch= 1 ICI= 36 ICA=291 LFMax= 5 Large arrays: LIAPS= 4727399760 LIARS= 4987623600 words. Semi-Direct transformation. ModeAB= 4 MOrb= 36 LenV= 30986329 LASXX= 585162891 LTotXX= 585162891 LenRXX= 1175709051 LTotAB= 590546160 MaxLAS= 619124796 LenRXY= 0 NonZer= 1760871942 LenScr= 2664451584 LnRSAI= 619124796 LnScr1= 945844224 LExtra= 0 Total= 5405129655 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 36. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5993799124D-01 E2= -0.1984619852D+00 alpha-beta T2 = 0.3499600277D+00 E2= -0.1304149368D+01 beta-beta T2 = 0.5993799124D-01 E2= -0.1984619852D+00 ANorm= 0.1714547176D+01 E2 = -0.1701073338D+01 EUMP2 = -0.42480344398618D+03 IDoAtm=11111111111111111111111 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=3.08D-03 Max=3.91D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=7.93D-04 Max=9.88D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.76D-04 Max=4.17D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.13D-04 Max=1.79D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.59D-05 Max=6.73D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.58D-05 Max=2.33D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.50D-06 Max=4.33D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.11D-06 Max=1.25D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.54D-07 Max=3.50D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.38D-08 Max=9.78D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.37D-08 Max=2.86D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.39D-09 Max=8.78D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.99D-09 Max=2.81D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.92D-10 Max=8.32D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.36D-10 Max=2.15D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.35D-11 Max=1.03D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.38D-11 Max=3.44D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 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 3549515686 words for in-memory AO integral storage. DD1Dir will call FoFJK 27 times, MxPair= 50 NAB= 666 NAA= 0 NBB= 0 NumPrc= 4. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 50 IRICut= 62 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= 50 NMatS0= 0 NMatT0= 25 NMatD0= 50 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 = 170.8794 Anisotropy = 42.1526 XX= 183.4737 YX= -17.8491 ZX= -1.3413 XY= -18.3190 YY= 177.8865 ZY= 4.1170 XZ= 5.0766 YZ= -0.8054 ZZ= 151.2780 Eigenvalues: 150.7499 162.9071 198.9811 2 C Isotropic = 167.6579 Anisotropy = 7.7122 XX= 172.5253 YX= -1.3165 ZX= -1.3812 XY= 3.7603 YY= 164.7992 ZY= -1.2816 XZ= 0.2512 YZ= -1.4978 ZZ= 165.6492 Eigenvalues: 163.7209 166.4535 172.7994 3 C Isotropic = 156.7335 Anisotropy = 39.5641 XX= 180.0650 YX= 12.4332 ZX= -2.5771 XY= 5.2093 YY= 151.9709 ZY= -6.3623 XZ= -3.9765 YZ= -5.0520 ZZ= 138.1644 Eigenvalues: 136.1105 150.9803 183.1095 4 C Isotropic = 128.3623 Anisotropy = 60.1424 XX= 155.1769 YX= 28.7441 ZX= -9.5991 XY= 16.0044 YY= 120.7114 ZY= -7.8672 XZ= -7.7378 YZ= -9.3442 ZZ= 109.1985 Eigenvalues: 104.2517 112.3779 168.4572 5 O Isotropic = 144.4260 Anisotropy = 185.0100 XX= 222.8384 YX= -38.8830 ZX= 8.4704 XY= -165.6443 YY= 32.2075 ZY= 50.5145 XZ= 46.3860 YZ= 45.8597 ZZ= 178.2323 Eigenvalues: -27.0837 192.5958 267.7660 6 C Isotropic = 25.3009 Anisotropy = 78.9238 XX= -64.0458 YX= -13.8013 ZX= 9.1600 XY= 17.0535 YY= 63.5014 ZY= 3.5816 XZ= 0.6094 YZ= 4.9644 ZZ= 76.4470 Eigenvalues: -64.2325 62.2184 77.9168 7 C Isotropic = 175.0869 Anisotropy = 45.6845 XX= 198.3305 YX= 8.5711 ZX= -4.1575 XY= 18.9032 YY= 173.0491 ZY= -6.7337 XZ= -7.1749 YZ= -6.2597 ZZ= 153.8812 Eigenvalues: 151.8350 167.8825 205.5432 8 H Isotropic = 29.8172 Anisotropy = 6.7353 XX= 29.5695 YX= 1.2537 ZX= -1.4380 XY= 0.3532 YY= 27.6674 ZY= -3.4357 XZ= -0.7084 YZ= -3.1368 ZZ= 32.2148 Eigenvalues: 25.9316 29.2127 34.3074 9 H Isotropic = 30.1966 Anisotropy = 8.8338 XX= 35.5188 YX= -3.7754 ZX= 0.7309 XY= -0.1724 YY= 28.9735 ZY= -0.8657 XZ= -0.3023 YZ= -0.7332 ZZ= 26.0976 Eigenvalues: 25.8805 28.6235 36.0859 10 H Isotropic = 29.8165 Anisotropy = 6.8155 XX= 29.6642 YX= 2.0977 ZX= 0.5831 XY= 0.9750 YY= 31.8126 ZY= 3.6149 XZ= 0.4362 YZ= 3.2484 ZZ= 27.9728 Eigenvalues: 25.9272 29.1622 34.3602 11 O Isotropic = -56.0856 Anisotropy = 532.0157 XX= -196.4309 YX= 79.3966 ZX= -4.1567 XY= 66.4573 YY= -228.1941 ZY= 147.6414 XZ= -0.5619 YZ= 148.2365 ZZ= 256.3682 Eigenvalues: -313.0212 -153.8271 298.5915 12 H Isotropic = 27.7853 Anisotropy = 6.6134 XX= 31.6768 YX= 1.6930 ZX= 0.6977 XY= 0.4680 YY= 28.2032 ZY= 2.7672 XZ= 0.3337 YZ= 2.6257 ZZ= 23.4760 Eigenvalues: 22.2539 28.9078 32.1943 13 H Isotropic = 28.1350 Anisotropy = 4.2390 XX= 30.7629 YX= 0.8295 ZX= -0.6863 XY= -0.0530 YY= 25.0793 ZY= -2.9952 XZ= 0.3088 YZ= -3.0052 ZZ= 28.5627 Eigenvalues: 23.3439 30.1000 30.9609 14 H Isotropic = 30.1030 Anisotropy = 6.8193 XX= 31.4654 YX= 1.6664 ZX= 0.9252 XY= 1.0953 YY= 32.4726 ZY= 3.5136 XZ= 0.2608 YZ= 3.1515 ZZ= 26.3709 Eigenvalues: 24.9036 30.7561 34.6492 15 H Isotropic = 30.5894 Anisotropy = 5.0440 XX= 31.1426 YX= -0.1493 ZX= -0.7255 XY= 0.2409 YY= 28.6142 ZY= -3.3987 XZ= -0.2278 YZ= -2.8867 ZZ= 32.0115 Eigenvalues: 26.7309 31.0853 33.9521 16 C Isotropic = 174.6177 Anisotropy = 33.1868 XX= 162.7888 YX= 7.0730 ZX= 2.6797 XY= 5.4980 YY= 186.9801 ZY= 11.4525 XZ= 0.5066 YZ= 15.8276 ZZ= 174.0842 Eigenvalues: 160.8179 166.2929 196.7422 17 H Isotropic = 30.8617 Anisotropy = 10.4471 XX= 33.6301 YX= 4.1777 ZX= -1.2071 XY= 5.4414 YY= 32.2702 ZY= 0.1629 XZ= -0.5027 YZ= 0.4097 ZZ= 26.6848 Eigenvalues: 26.3252 28.4335 37.8265 18 H Isotropic = 30.6727 Anisotropy = 9.1301 XX= 31.0113 YX= -1.8996 ZX= 1.3439 XY= -3.1206 YY= 35.6580 ZY= 0.3513 XZ= 0.5439 YZ= 0.9648 ZZ= 25.3488 Eigenvalues: 25.0810 30.1777 36.7595 19 H Isotropic = 31.4136 Anisotropy = 8.0620 XX= 28.9249 YX= 0.4707 ZX= 1.1421 XY= 0.8131 YY= 29.1223 ZY= 2.3222 XZ= 0.8805 YZ= 1.2746 ZZ= 36.1935 Eigenvalues: 28.3401 29.1124 36.7883 20 H Isotropic = 30.3966 Anisotropy = 7.8147 XX= 28.5185 YX= -0.3648 ZX= -0.1908 XY= -0.3829 YY= 27.4363 ZY= -1.7944 XZ= -0.1481 YZ= -1.6846 ZZ= 35.2349 Eigenvalues: 26.9625 28.6208 35.6064 21 H Isotropic = 30.7434 Anisotropy = 10.6068 XX= 37.1292 YX= 0.9002 ZX= -3.0106 XY= -0.5910 YY= 28.1171 ZY= -0.2297 XZ= -2.4245 YZ= -0.0128 ZZ= 26.9840 Eigenvalues: 26.2984 28.1173 37.8146 22 H Isotropic = 31.1029 Anisotropy = 7.9108 XX= 30.4543 YX= -2.3005 ZX= 2.6603 XY= -2.2113 YY= 30.0682 ZY= -3.1866 XZ= 1.9983 YZ= -2.6741 ZZ= 32.7861 Eigenvalues: 27.8306 29.1013 36.3767 23 H Isotropic = 30.7471 Anisotropy = 10.1174 XX= 29.1307 YX= -2.8943 ZX= -0.8858 XY= -1.4968 YY= 34.7642 ZY= 4.7031 XZ= -0.5649 YZ= 3.7567 ZZ= 28.3462 Eigenvalues: 26.2020 28.5472 37.4920 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.59915 -20.54319 -11.38087 -11.28305 -11.23966 Alpha occ. eigenvalues -- -11.23169 -11.22330 -11.21527 -11.21483 -1.45482 Alpha occ. eigenvalues -- -1.35483 -1.10507 -1.03690 -0.98624 -0.93440 Alpha occ. eigenvalues -- -0.86910 -0.78389 -0.76755 -0.69003 -0.68323 Alpha occ. eigenvalues -- -0.66750 -0.63523 -0.60188 -0.59972 -0.58370 Alpha occ. eigenvalues -- -0.56917 -0.54652 -0.54076 -0.53233 -0.51239 Alpha occ. eigenvalues -- -0.50151 -0.47364 -0.46753 -0.46679 -0.45528 Alpha occ. eigenvalues -- -0.44366 Alpha virt. eigenvalues -- 0.06794 0.07394 0.08070 0.08509 0.09188 Alpha virt. eigenvalues -- 0.10304 0.10523 0.11415 0.11639 0.11905 Alpha virt. eigenvalues -- 0.12401 0.12889 0.14790 0.15094 0.15929 Alpha virt. eigenvalues -- 0.16328 0.16868 0.17256 0.17788 0.18268 Alpha virt. eigenvalues -- 0.19082 0.21056 0.21951 0.22185 0.23957 Alpha virt. eigenvalues -- 0.25456 0.25838 0.26892 0.28208 0.28501 Alpha virt. eigenvalues -- 0.29760 0.31166 0.31948 0.32102 0.32947 Alpha virt. eigenvalues -- 0.33693 0.34351 0.34788 0.36343 0.36886 Alpha virt. eigenvalues -- 0.37230 0.37397 0.38227 0.38763 0.39256 Alpha virt. eigenvalues -- 0.40077 0.40423 0.41767 0.42645 0.43121 Alpha virt. eigenvalues -- 0.44360 0.45039 0.45362 0.46773 0.49397 Alpha virt. eigenvalues -- 0.50936 0.52298 0.53244 0.54182 0.55554 Alpha virt. eigenvalues -- 0.56128 0.58454 0.60237 0.61471 0.63179 Alpha virt. eigenvalues -- 0.64272 0.64536 0.66602 0.68155 0.70333 Alpha virt. eigenvalues -- 0.71524 0.74218 0.75196 0.75664 0.76318 Alpha virt. eigenvalues -- 0.78390 0.79828 0.80155 0.80493 0.82757 Alpha virt. eigenvalues -- 0.83186 0.84222 0.84819 0.85204 0.86364 Alpha virt. eigenvalues -- 0.87206 0.89006 0.91255 0.91753 0.92535 Alpha virt. eigenvalues -- 0.93809 0.94466 0.95116 0.95641 0.96514 Alpha virt. eigenvalues -- 0.99847 1.00185 1.01106 1.01458 1.03321 Alpha virt. eigenvalues -- 1.05902 1.06920 1.09164 1.11411 1.12161 Alpha virt. eigenvalues -- 1.14485 1.14993 1.16587 1.20793 1.21362 Alpha virt. eigenvalues -- 1.25527 1.26622 1.26995 1.28980 1.29997 Alpha virt. eigenvalues -- 1.31238 1.32658 1.33334 1.34521 1.38418 Alpha virt. eigenvalues -- 1.39666 1.41198 1.42404 1.42762 1.45106 Alpha virt. eigenvalues -- 1.46992 1.48149 1.50080 1.51731 1.52883 Alpha virt. eigenvalues -- 1.53722 1.54923 1.56344 1.60087 1.60969 Alpha virt. eigenvalues -- 1.66762 1.68963 1.70252 1.70781 1.74900 Alpha virt. eigenvalues -- 1.75839 1.76827 1.79433 1.83120 1.84177 Alpha virt. eigenvalues -- 1.85690 1.87880 1.93347 1.95986 1.96623 Alpha virt. eigenvalues -- 1.98816 2.01500 2.05688 2.06136 2.07821 Alpha virt. eigenvalues -- 2.12943 2.13644 2.16796 2.18468 2.21535 Alpha virt. eigenvalues -- 2.24414 2.27090 2.29545 2.32875 2.35710 Alpha virt. eigenvalues -- 2.37837 2.38348 2.44714 2.48267 2.50387 Alpha virt. eigenvalues -- 2.52436 2.54593 2.54751 2.55328 2.58354 Alpha virt. eigenvalues -- 2.60075 2.60839 2.62116 2.63362 2.64993 Alpha virt. eigenvalues -- 2.66528 2.67540 2.69023 2.71063 2.72673 Alpha virt. eigenvalues -- 2.72841 2.74674 2.75779 2.76439 2.77238 Alpha virt. eigenvalues -- 2.79425 2.81969 2.87717 2.89859 2.91031 Alpha virt. eigenvalues -- 2.96120 2.98194 2.99386 3.00377 3.02642 Alpha virt. eigenvalues -- 3.04123 3.05767 3.08512 3.10969 3.16308 Alpha virt. eigenvalues -- 3.18639 3.21840 3.24123 3.25467 3.28799 Alpha virt. eigenvalues -- 3.33298 3.38410 3.45119 3.52872 3.55742 Alpha virt. eigenvalues -- 3.58028 3.62644 3.64368 3.65546 3.67097 Alpha virt. eigenvalues -- 3.67661 3.69992 3.70621 3.72131 3.72817 Alpha virt. eigenvalues -- 3.76528 3.78156 3.78752 3.81524 3.83608 Alpha virt. eigenvalues -- 3.84493 3.87830 3.89203 3.90306 3.91143 Alpha virt. eigenvalues -- 3.92913 3.94589 3.97545 3.98523 4.02438 Alpha virt. eigenvalues -- 4.04759 4.06440 4.07432 4.09526 4.11065 Alpha virt. eigenvalues -- 4.12372 4.14908 4.18956 4.23780 4.25921 Alpha virt. eigenvalues -- 4.29495 4.35919 4.50666 4.59227 4.60146 Alpha virt. eigenvalues -- 4.61889 4.64009 4.66665 4.67616 4.67995 Alpha virt. eigenvalues -- 4.69512 4.78320 4.82131 4.90694 4.96668 Alpha virt. eigenvalues -- 5.03245 5.59352 5.64132 5.86078 5.96993 Alpha virt. eigenvalues -- 6.35210 6.64978 7.33615 7.44965 7.50639 Alpha virt. eigenvalues -- 7.57380 7.59132 7.67914 7.77927 7.81603 Alpha virt. eigenvalues -- 7.99631 8.05336 25.01742 25.11657 25.13809 Alpha virt. eigenvalues -- 25.15979 25.19439 25.22193 25.31099 51.71402 Alpha virt. eigenvalues -- 51.71849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.001145 -0.382951 0.671466 -0.540617 -0.000979 -0.013817 2 C -0.382951 5.738963 -1.038460 0.715778 -0.004715 -0.020152 3 C 0.671466 -1.038460 8.954629 -2.630666 -0.054538 -0.130489 4 C -0.540617 0.715778 -2.630666 7.575618 0.012131 -0.040398 5 O -0.000979 -0.004715 -0.054538 0.012131 8.550429 0.192666 6 C -0.013817 -0.020152 -0.130489 -0.040398 0.192666 4.942758 7 C 0.001472 -0.001900 -0.048507 -0.009483 -0.062375 -0.106270 8 H 0.000011 -0.000238 0.003903 -0.001171 -0.003026 -0.003182 9 H -0.000001 -0.000007 -0.000244 -0.002775 0.009710 -0.105070 10 H -0.000015 -0.000645 0.003070 -0.004281 -0.002462 -0.005339 11 O 0.000505 0.009340 0.035422 -0.054137 -0.040101 0.350009 12 H -0.004709 -0.013413 -0.051467 0.462408 -0.033133 0.007622 13 H 0.002953 -0.006970 -0.038848 0.441593 -0.034363 0.009944 14 H 0.005659 -0.040171 0.489058 -0.081447 0.000703 -0.005150 15 H 0.009851 -0.038812 0.563144 -0.118717 0.002439 -0.000799 16 C -0.282910 0.147785 -0.342773 0.269178 0.006779 0.012509 17 H -0.032176 -0.045567 0.010362 0.019345 0.000054 0.000680 18 H 0.002997 -0.005459 -0.073121 0.046832 0.000082 0.001872 19 H 0.002462 -0.003410 0.012528 -0.034708 -0.000106 -0.001302 20 H -0.037788 0.560986 -0.043585 -0.031030 -0.000595 -0.001301 21 H 0.423247 -0.061922 0.034189 0.004477 0.000075 0.000082 22 H 0.395316 0.069678 -0.064204 0.009754 -0.000033 -0.000006 23 H 0.425510 -0.048485 -0.010973 -0.003729 0.000007 -0.000055 7 8 9 10 11 12 1 C 0.001472 0.000011 -0.000001 -0.000015 0.000505 -0.004709 2 C -0.001900 -0.000238 -0.000007 -0.000645 0.009340 -0.013413 3 C -0.048507 0.003903 -0.000244 0.003070 0.035422 -0.051467 4 C -0.009483 -0.001171 -0.002775 -0.004281 -0.054137 0.462408 5 O -0.062375 -0.003026 0.009710 -0.002462 -0.040101 -0.033133 6 C -0.106270 -0.003182 -0.105070 -0.005339 0.350009 0.007622 7 C 5.540990 0.385145 0.495270 0.391252 0.026011 0.002315 8 H 0.385145 0.520575 -0.023160 -0.025299 0.000531 0.000029 9 H 0.495270 -0.023160 0.491945 -0.023059 0.000397 0.000034 10 H 0.391252 -0.025299 -0.023059 0.519867 0.000380 -0.000024 11 O 0.026011 0.000531 0.000397 0.000380 8.235138 -0.000164 12 H 0.002315 0.000029 0.000034 -0.000024 -0.000164 0.534360 13 H 0.004636 -0.000037 0.000026 0.000029 0.000573 -0.037307 14 H -0.002190 -0.000005 0.000002 -0.000028 -0.000093 0.004786 15 H -0.000545 -0.000046 0.000001 -0.000003 0.000094 -0.005515 16 C 0.001078 -0.000106 -0.000002 0.000048 0.000431 0.000674 17 H 0.000039 0.000000 0.000000 0.000000 0.000002 0.000180 18 H 0.000036 0.000000 0.000000 0.000000 0.000053 -0.002941 19 H -0.000019 0.000000 0.000000 0.000000 -0.000001 0.000182 20 H -0.000217 0.000000 0.000000 0.000000 -0.000003 0.000416 21 H 0.000004 0.000000 0.000000 0.000000 0.000001 -0.000010 22 H -0.000040 0.000000 0.000000 0.000000 0.000000 0.000035 23 H -0.000021 0.000000 0.000000 0.000000 0.000000 -0.000007 13 14 15 16 17 18 1 C 0.002953 0.005659 0.009851 -0.282910 -0.032176 0.002997 2 C -0.006970 -0.040171 -0.038812 0.147785 -0.045567 -0.005459 3 C -0.038848 0.489058 0.563144 -0.342773 0.010362 -0.073121 4 C 0.441593 -0.081447 -0.118717 0.269178 0.019345 0.046832 5 O -0.034363 0.000703 0.002439 0.006779 0.000054 0.000082 6 C 0.009944 -0.005150 -0.000799 0.012509 0.000680 0.001872 7 C 0.004636 -0.002190 -0.000545 0.001078 0.000039 0.000036 8 H -0.000037 -0.000005 -0.000046 -0.000106 0.000000 0.000000 9 H 0.000026 0.000002 0.000001 -0.000002 0.000000 0.000000 10 H 0.000029 -0.000028 -0.000003 0.000048 0.000000 0.000000 11 O 0.000573 -0.000093 0.000094 0.000431 0.000002 0.000053 12 H -0.037307 0.004786 -0.005515 0.000674 0.000180 -0.002941 13 H 0.533269 -0.004011 0.004571 -0.008801 -0.000125 -0.000350 14 H -0.004011 0.551020 -0.038836 0.009733 -0.000155 -0.000105 15 H 0.004571 -0.038836 0.530264 -0.034355 -0.000317 0.000506 16 C -0.008801 0.009733 -0.034355 5.568536 0.438089 0.419651 17 H -0.000125 -0.000155 -0.000317 0.438089 0.544383 -0.026142 18 H -0.000350 -0.000105 0.000506 0.419651 -0.026142 0.545244 19 H 0.000068 -0.000223 0.001022 0.421216 -0.027928 -0.029655 20 H 0.001010 -0.007682 0.005176 -0.091527 -0.004170 -0.005966 21 H -0.000010 -0.000044 -0.000346 -0.014059 0.002611 -0.000008 22 H -0.000027 0.000103 0.001456 -0.018648 -0.000174 -0.000371 23 H 0.000086 0.002229 -0.000078 0.023460 0.000130 -0.000225 19 20 21 22 23 1 C 0.002462 -0.037788 0.423247 0.395316 0.425510 2 C -0.003410 0.560986 -0.061922 0.069678 -0.048485 3 C 0.012528 -0.043585 0.034189 -0.064204 -0.010973 4 C -0.034708 -0.031030 0.004477 0.009754 -0.003729 5 O -0.000106 -0.000595 0.000075 -0.000033 0.000007 6 C -0.001302 -0.001301 0.000082 -0.000006 -0.000055 7 C -0.000019 -0.000217 0.000004 -0.000040 -0.000021 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O -0.000001 -0.000003 0.000001 0.000000 0.000000 12 H 0.000182 0.000416 -0.000010 0.000035 -0.000007 13 H 0.000068 0.001010 -0.000010 -0.000027 0.000086 14 H -0.000223 -0.007682 -0.000044 0.000103 0.002229 15 H 0.001022 0.005176 -0.000346 0.001456 -0.000078 16 C 0.421216 -0.091527 -0.014059 -0.018648 0.023460 17 H -0.027928 -0.004170 0.002611 -0.000174 0.000130 18 H -0.029655 -0.005966 -0.000008 -0.000371 -0.000225 19 H 0.530205 0.004927 0.000051 0.001345 -0.000431 20 H 0.004927 0.586918 -0.006556 0.005355 -0.006753 21 H 0.000051 -0.006556 0.551091 -0.030224 -0.022439 22 H 0.001345 0.005355 -0.030224 0.538239 -0.032054 23 H -0.000431 -0.006753 -0.022439 -0.032054 0.555925 Mulliken charges: 1 1 C -0.646632 2 C 0.470745 3 C -0.249897 4 C -0.003954 5 O -0.538650 6 C 0.915187 7 C -0.616682 8 H 0.146076 9 H 0.156933 10 H 0.146507 11 O -0.564387 12 H 0.135649 13 H 0.132092 14 H 0.116848 15 H 0.119844 16 C -0.525987 17 H 0.120879 18 H 0.127072 19 H 0.123779 20 H 0.072386 21 H 0.119789 22 H 0.124501 23 H 0.117901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.284440 2 C 0.543132 3 C -0.013205 4 C 0.263786 5 O -0.538650 6 C 0.915187 7 C -0.167166 11 O -0.564387 16 C -0.154257 Electronic spatial extent (au): = 2058.0180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9393 Y= -1.9333 Z= 0.4556 Tot= 2.1972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.7513 YY= -61.6957 ZZ= -56.1732 XY= 7.9165 XZ= -2.6000 YZ= 1.3706 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7887 YY= -4.1556 ZZ= 1.3669 XY= 7.9165 XZ= -2.6000 YZ= 1.3706 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.6921 YYY= -4.7133 ZZZ= 0.1895 XYY= 2.9802 XXY= -21.6770 XXZ= 5.5482 XZZ= -6.5553 YZZ= -1.1919 YYZ= -0.0450 XYZ= -4.0602 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2216.9485 YYYY= -354.1162 ZZZZ= -121.5317 XXXY= 79.7827 XXXZ= -27.7808 YYYX= 11.6360 YYYZ= 3.1606 ZZZX= 0.1106 ZZZY= -4.3822 XXYY= -472.8459 XXZZ= -403.5277 YYZZ= -78.2985 XXYZ= 4.8875 YYXZ= -5.5702 ZZXY= 0.3902 N-N= 4.624418223465D+02 E-N=-1.915349501039D+03 KE= 4.226504918182D+02 1\1\GINC-COMPUTE-0-44\SP\RMP2-Full\6-311+G(2d,p)\C7H14O2\ZDANOVSKAIA\2 5-May-2016\0\\#N MP2/6-311+G(2d,p) NMR Geom=Connectivity\\9. Product C 7H14O2\\0,1\C\C,1,1.5270184\C,2,1.530289,1,109.82536\C,3,1.5125333,2,1 13.20158,1,-176.59832,0\O,4,1.4458865,3,107.07423,2,173.75765,0\C,5,1. 353874,4,114.69232,3,179.28787,0\C,6,1.5035419,5,110.73226,4,-179.8374 8,0\H,7,1.0908175,6,109.73177,5,59.008451,0\H,7,1.0872001,6,109.40124, 5,179.91902,0\H,7,1.0908345,6,109.72209,5,-59.199632,0\O,6,1.2125269,5 ,123.5219,4,0.205505,0\H,4,1.0908217,3,112.62694,2,-67.032127,0\H,4,1. 0935996,3,111.59615,2,54.690195,0\H,3,1.0948431,2,109.38734,1,-55.6438 42,0\H,3,1.0962499,2,109.40592,1,61.251678,0\C,2,1.5285715,1,110.31774 ,3,124.0366,0\H,16,1.0928591,2,110.6993,1,53.211058,0\H,16,1.0919,2,11 2.3475,1,173.49803,0\H,16,1.0950597,2,110.23086,1,-65.95972,0\H,2,1.09 77528,1,108.20853,3,-117.59486,0\H,1,1.0927881,2,111.13375,3,177.51274 ,0\H,1,1.0944895,2,110.2696,3,-62.913678,0\H,1,1.0929169,2,111.35225,3 ,56.885214,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-423.1023706\MP2=- 424.803444\RMSD=5.596e-09\PG=C01 [X(C7H14O2)]\\@ MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 19 hours 0 minutes 44.2 seconds. File lengths (MBytes): RWF= 77370 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 23:55:35 2016.