Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/592180/Gau-7661.inp" -scrdir="/scratch/webmo-5066/592180/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7662. 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-Aug-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. C5H10 2-methyl-2-butene -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 H 8 B8 7 A7 2 D6 0 H 8 B9 7 A8 2 D7 0 H 8 B10 7 A9 2 D8 0 H 7 B11 8 A10 9 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.50379 B2 1.5052 B3 1.09153 B4 1.095 B5 1.09501 B6 1.34312 B7 1.50021 B8 1.09397 B9 1.09399 B10 1.08944 B11 1.08946 B12 1.08899 B13 1.09494 B14 1.0949 A1 114.42038 A2 111.67977 A3 110.71496 A4 110.7078 A5 124.89514 A6 127.97145 A7 110.59448 A8 110.58759 A9 112.82591 A10 115.26598 A11 113.37397 A12 110.14065 A13 110.14669 D1 179.92352 D2 -59.21686 D3 59.07452 D4 179.95887 D5 0.04129 D6 120.95126 D7 -120.84953 D8 0.04525 D9 -59.04954 D10 179.56187 D11 -59.17773 D12 58.29273 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 1.503794 3 6 0 1.370541 0.000000 2.126087 4 1 0 1.318350 0.001354 3.216363 5 1 0 1.939924 -0.879911 1.808930 6 1 0 1.940723 0.878651 1.806865 7 6 0 -1.101629 0.000791 2.272163 8 6 0 -2.535262 0.000968 1.830205 9 1 0 -3.058418 -0.876879 2.220669 10 1 0 -3.057318 0.880580 2.218204 11 1 0 -2.643324 -0.000433 0.746134 12 1 0 -0.947510 0.001395 3.350663 13 1 0 -0.999596 -0.007644 -0.432037 14 1 0 0.526717 0.882796 -0.377017 15 1 0 0.540247 -0.874486 -0.377111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503794 0.000000 3 C 2.529551 1.505201 0.000000 4 H 3.476067 2.161236 1.091525 0.000000 5 H 2.794598 2.151896 1.095002 1.773090 0.000000 6 H 2.793420 2.151810 1.095006 1.773043 1.758564 7 C 2.525136 1.343122 2.476482 2.597656 3.200198 8 C 3.126852 2.556188 3.916994 4.095334 4.561106 9 H 3.879975 3.261402 4.515920 4.573707 5.015272 10 H 3.878536 3.260827 4.515511 4.573383 5.314063 11 H 2.746612 2.749766 4.244453 4.668715 4.786354 12 H 3.482057 2.075741 2.621631 2.269837 3.389825 13 H 1.088993 2.178691 3.487349 4.322474 3.797837 14 H 1.094943 2.143411 2.785120 3.783650 3.143669 15 H 1.094900 2.143454 2.778509 3.779629 2.595747 6 7 8 9 10 6 H 0.000000 7 C 3.200476 0.000000 8 C 4.561284 1.500210 0.000000 9 H 5.314558 2.145222 1.093970 0.000000 10 H 5.014939 2.145147 1.093985 1.757461 0.000000 11 H 4.786588 2.169237 1.089444 1.764856 1.764813 12 H 3.390395 1.089457 2.198351 2.550330 2.550827 13 H 3.800483 2.706137 2.734243 3.468598 3.470870 14 H 2.601686 3.232274 3.876231 4.764202 4.424984 15 H 3.131225 3.237363 3.885539 4.438339 4.770576 11 12 13 14 15 11 H 0.000000 12 H 3.107951 0.000000 13 H 2.022370 3.783069 0.000000 14 H 3.477171 4.104365 1.767920 0.000000 15 H 3.487230 4.108149 1.767922 1.757334 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 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 0.620177 1.453302 0.000015 2 6 0 0.449238 -0.040745 -0.000276 3 6 0 1.740158 -0.814796 -0.000028 4 1 0 1.564372 -1.892073 0.001101 5 1 0 2.342157 -0.564276 -0.879725 6 1 0 2.342677 -0.562599 0.878838 7 6 0 -0.732593 -0.678909 0.000070 8 6 0 -2.106695 -0.076852 -0.000053 9 1 0 -2.670591 -0.405176 -0.878116 10 1 0 -2.669726 -0.403136 0.879344 11 1 0 -2.090828 1.012476 -0.001273 12 1 0 -0.702068 -1.767938 0.000507 13 1 0 -0.323827 1.996166 -0.007814 14 1 0 1.186081 1.767860 0.883025 15 1 0 1.200042 1.766699 -0.874253 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0658340 3.5211882 2.5674621 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 195 symmetry adapted basis functions of A symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 174.4963972206 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 195 RedAO= T EigKep= 1.60D-05 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 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) = -195.202382522 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0010 Range of M.O.s used for correlation: 1 195 NBasis= 195 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 195 NOA= 20 NOB= 20 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.78418810D+02 Disk-based method using ON**2 memory for 20 occupieds at a time. Permanent disk used for amplitudes= 15142750 words. Estimated scratch disk usage= 326792701 words. Actual scratch disk usage= 304322045 words. GetIJB would need an additional 9466500 words of memory to use all 4 processors. JobTyp=1 Pass 1: I= 1 to 20 NPSUse= 3 ParTrn=F ParDer=T DoDerP=T. Actual scratch disk usage= 304322045 words. GetIJB would need an additional 9466500 words of memory to use all 4 processors. JobTyp=1 Pass 1: I= 1 to 20 NPSUse= 3 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3256951512D-01 E2= -0.9632125018D-01 alpha-beta T2 = 0.2033739407D+00 E2= -0.6883821278D+00 beta-beta T2 = 0.3256951512D-01 E2= -0.9632125018D-01 ANorm= 0.1126282811D+01 E2 = -0.8810246282D+00 EUMP2 = -0.19608340714982D+03 IDoAtm=111111111111111 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= 15 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 48. 48 vectors produced by pass 0 Test12= 7.29D-15 2.08D-09 XBig12= 6.65D+00 9.70D-01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.29D-15 2.08D-09 XBig12= 7.84D-02 7.09D-02. 48 vectors produced by pass 2 Test12= 7.29D-15 2.08D-09 XBig12= 7.22D-04 6.73D-03. 48 vectors produced by pass 3 Test12= 7.29D-15 2.08D-09 XBig12= 4.58D-06 5.32D-04. 48 vectors produced by pass 4 Test12= 7.29D-15 2.08D-09 XBig12= 3.59D-08 4.96D-05. 48 vectors produced by pass 5 Test12= 7.29D-15 2.08D-09 XBig12= 2.98D-10 2.88D-06. 45 vectors produced by pass 6 Test12= 7.29D-15 2.08D-09 XBig12= 2.36D-12 2.33D-07. 17 vectors produced by pass 7 Test12= 7.29D-15 2.08D-09 XBig12= 1.53D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 350 with 48 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 176.4246 Anisotropy = 22.3706 XX= 162.6085 YX= 2.4934 ZX= -0.0910 XY= -5.2654 YY= 191.2713 ZY= -0.0817 XZ= -0.0553 YZ= -0.0027 ZZ= 175.3939 Eigenvalues: 162.5412 175.3942 191.3383 2 C Isotropic = 51.8466 Anisotropy = 175.4867 XX= 30.2562 YX= 64.5092 ZX= 0.0096 XY= 56.6441 YY= -43.5542 ZY= 0.0186 XZ= -0.0420 YZ= 0.0605 ZZ= 168.8377 Eigenvalues: -77.5822 64.2843 168.8377 3 C Isotropic = 167.8009 Anisotropy = 38.5053 XX= 179.4085 YX= -19.1327 ZX= -0.0210 XY= -13.7463 YY= 174.2529 ZY= -0.0387 XZ= -0.0479 YZ= -0.1061 ZZ= 149.7412 Eigenvalues: 149.7406 160.1909 193.4711 4 H Isotropic = 30.4004 Anisotropy = 7.0579 XX= 29.8851 YX= -2.2338 ZX= 0.0011 XY= 0.4758 YY= 34.9577 ZY= -0.0081 XZ= -0.0020 YZ= -0.0175 ZZ= 26.3585 Eigenvalues: 26.3584 29.7371 35.1057 5 H Isotropic = 30.5670 Anisotropy = 8.1623 XX= 32.1275 YX= 0.0378 ZX= -4.1984 XY= -1.0429 YY= 28.4063 ZY= -0.1876 XZ= -4.4609 YZ= -0.3494 ZZ= 31.1670 Eigenvalues: 27.0752 28.6172 36.0085 6 H Isotropic = 30.5658 Anisotropy = 8.1568 XX= 32.1325 YX= 0.0405 ZX= 4.1955 XY= -1.0417 YY= 28.4106 ZY= 0.1887 XZ= 4.4601 YZ= 0.3537 ZZ= 31.1544 Eigenvalues: 27.0729 28.6209 36.0037 7 C Isotropic = 66.9724 Anisotropy = 127.5999 XX= 70.6533 YX= 54.4988 ZX= -0.0160 XY= 57.6013 YY= -21.7750 ZY= 0.0516 XZ= 0.0162 YZ= -0.0140 ZZ= 152.0390 Eigenvalues: -48.2063 97.0846 152.0390 8 C Isotropic = 179.4100 Anisotropy = 18.2100 XX= 186.6091 YX= -11.1935 ZX= 0.0094 XY= -8.2317 YY= 172.4569 ZY= -0.0106 XZ= 0.0684 YZ= -0.0035 ZZ= 179.1640 Eigenvalues: 167.5161 179.1639 191.5500 9 H Isotropic = 30.7601 Anisotropy = 9.9289 XX= 32.6983 YX= 1.1815 ZX= 4.4564 XY= 0.7135 YY= 27.6562 ZY= 1.5321 XZ= 4.8271 YZ= 2.2844 ZZ= 31.9258 Eigenvalues: 26.6767 28.2241 37.3794 10 H Isotropic = 30.7598 Anisotropy = 9.9269 XX= 32.6901 YX= 1.1694 ZX= -4.4583 XY= 0.7042 YY= 27.6457 ZY= -1.5226 XZ= -4.8264 YZ= -2.2736 ZZ= 31.9436 Eigenvalues: 26.6785 28.2232 37.3777 11 H Isotropic = 30.1579 Anisotropy = 5.6577 XX= 31.2795 YX= -1.9060 ZX= 0.0035 XY= 1.2811 YY= 33.8928 ZY= -0.0083 XZ= -0.0063 YZ= -0.0108 ZZ= 25.3013 Eigenvalues: 25.3013 31.2426 33.9297 12 H Isotropic = 26.7320 Anisotropy = 6.0816 XX= 30.5525 YX= 2.0436 ZX= -0.0004 XY= 0.0880 YY= 25.9313 ZY= -0.0003 XZ= -0.0007 YZ= -0.0007 ZZ= 23.7123 Eigenvalues: 23.7123 25.6973 30.7864 13 H Isotropic = 29.8781 Anisotropy = 6.7501 XX= 33.0243 YX= -0.3324 ZX= 0.0354 XY= -3.3797 YY= 31.8326 ZY= -0.0425 XZ= 0.0479 YZ= -0.0478 ZZ= 24.7774 Eigenvalues: 24.7770 30.4791 34.3782 14 H Isotropic = 30.8579 Anisotropy = 9.0557 XX= 29.6024 YX= 1.3038 ZX= 3.0570 XY= 1.9635 YY= 30.7259 ZY= 3.1433 XZ= 3.8880 YZ= 3.6403 ZZ= 32.2455 Eigenvalues: 27.0292 28.6495 36.8950 15 H Isotropic = 30.8632 Anisotropy = 9.0254 XX= 29.7050 YX= 1.3031 ZX= -3.0996 XY= 1.9879 YY= 30.7424 ZY= -3.1136 XZ= -3.9419 YZ= -3.6000 ZZ= 32.1423 Eigenvalues: 27.0094 28.7001 36.8801 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 = 24500000 In DefCFB: NBatch= 1 ICI= 20 ICA=175 LFMax= 9 Large arrays: LIAPS= 559650000 LIARS= 588350000 words. Semi-Direct transformation. ModeAB= 4 MOrb= 20 LenV= 32527782 LASXX= 69113395 LTotXX= 69113395 LenRXX= 139276495 LTotAB= 70163100 MaxLAS= 81697200 LenRXY= 0 NonZer= 208389890 LenScr= 316477440 LnRSAI= 81697200 LnScr1= 124879872 LExtra= 0 Total= 662331007 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 20. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3256951512D-01 E2= -0.9632125018D-01 alpha-beta T2 = 0.2033739407D+00 E2= -0.6883821278D+00 beta-beta T2 = 0.3256951512D-01 E2= -0.9632125018D-01 ANorm= 0.1592804427D+01 E2 = -0.8810246282D+00 EUMP2 = -0.19608340714982D+03 IDoAtm=111111111111111 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=3.16D-03 Max=4.42D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=8.48D-04 Max=9.91D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.33D-04 Max=3.85D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.54D-05 Max=8.92D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.49D-05 Max=5.97D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.28D-06 Max=6.33D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.41D-06 Max=5.28D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.07D-07 Max=6.39D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.42D-07 Max=2.98D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.10D-08 Max=3.91D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.13D-09 Max=7.81D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.86D-09 Max=1.31D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.15D-10 Max=3.60D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=7.79D-11 Max=5.80D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 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 416681030 words for in-memory AO integral storage. DD1Dir will call FoFJK 3 times, MxPair= 140 NAB= 210 NAA= 0 NBB= 0 NumPrc= 4. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 140 IRICut= 175 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= 140 NMatS0= 0 NMatT0= 70 NMatD0= 140 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 = 179.2208 Anisotropy = 26.3878 XX= 162.8871 YX= 2.7312 ZX= -0.0829 XY= -5.2970 YY= 196.7640 ZY= -0.0772 XZ= -0.0593 YZ= -0.0017 ZZ= 178.0112 Eigenvalues: 162.8383 178.0115 196.8126 2 C Isotropic = 62.7087 Anisotropy = 154.9062 XX= 38.8211 YX= 50.6866 ZX= 0.0164 XY= 44.1966 YY= -16.6745 ZY= 0.0140 XZ= -0.0334 YZ= 0.0532 ZZ= 165.9796 Eigenvalues: -43.8871 66.0337 165.9796 3 C Isotropic = 169.0878 Anisotropy = 45.5562 XX= 183.7471 YX= -21.8244 ZX= -0.0248 XY= -16.4227 YY= 176.1821 ZY= -0.0444 XZ= -0.0522 YZ= -0.1118 ZZ= 147.3343 Eigenvalues: 147.3337 160.4712 199.4586 4 H Isotropic = 30.1305 Anisotropy = 7.1734 XX= 29.4475 YX= -2.4644 ZX= 0.0011 XY= 0.4880 YY= 34.7341 ZY= -0.0081 XZ= -0.0021 YZ= -0.0179 ZZ= 26.2100 Eigenvalues: 26.2100 29.2688 34.9128 5 H Isotropic = 30.1383 Anisotropy = 8.1548 XX= 31.7959 YX= 0.0865 ZX= -4.2587 XY= -1.2828 YY= 27.9862 ZY= -0.0475 XZ= -4.3550 YZ= -0.3154 ZZ= 30.6328 Eigenvalues: 26.6552 28.1849 35.5748 6 H Isotropic = 30.1365 Anisotropy = 8.1491 XX= 31.8002 YX= 0.0891 ZX= 4.2555 XY= -1.2821 YY= 27.9900 ZY= 0.0480 XZ= 4.3542 YZ= 0.3192 ZZ= 30.6193 Eigenvalues: 26.6523 28.1879 35.5692 7 C Isotropic = 75.3550 Anisotropy = 109.8904 XX= 78.9028 YX= 40.5836 ZX= -0.0094 XY= 42.1219 YY= -1.4531 ZY= 0.0416 XZ= 0.0222 YZ= -0.0242 ZZ= 148.6153 Eigenvalues: -18.9321 96.3818 148.6153 8 C Isotropic = 182.1400 Anisotropy = 22.4706 XX= 190.9876 YX= -13.4615 ZX= 0.0088 XY= -10.4783 YY= 173.7573 ZY= -0.0107 XZ= 0.0792 YZ= -0.0037 ZZ= 181.6751 Eigenvalues: 167.6246 181.6750 197.1204 9 H Isotropic = 30.3821 Anisotropy = 10.0534 XX= 32.3436 YX= 1.2236 ZX= 4.5644 XY= 0.5443 YY= 27.2096 ZY= 1.4503 XZ= 4.8681 YZ= 2.3632 ZZ= 31.5930 Eigenvalues: 26.2192 27.8427 37.0844 10 H Isotropic = 30.3819 Anisotropy = 10.0511 XX= 32.3354 YX= 1.2113 ZX= -4.5666 XY= 0.5350 YY= 27.1994 ZY= -1.4404 XZ= -4.8666 YZ= -2.3521 ZZ= 31.6109 Eigenvalues: 26.2211 27.8420 37.0827 11 H Isotropic = 29.8956 Anisotropy = 5.6503 XX= 30.9829 YX= -2.1289 ZX= 0.0041 XY= 1.3051 YY= 33.5992 ZY= -0.0083 XZ= -0.0070 YZ= -0.0104 ZZ= 25.1049 Eigenvalues: 25.1049 30.9196 33.6625 12 H Isotropic = 26.3979 Anisotropy = 5.1581 XX= 29.7386 YX= 1.2268 ZX= -0.0002 XY= -0.0188 YY= 26.1142 ZY= -0.0005 XZ= -0.0004 YZ= -0.0003 ZZ= 23.3409 Eigenvalues: 23.3409 26.0162 29.8366 13 H Isotropic = 29.5745 Anisotropy = 6.8458 XX= 32.6120 YX= -0.3242 ZX= 0.0349 XY= -3.5844 YY= 31.6352 ZY= -0.0444 XZ= 0.0476 YZ= -0.0481 ZZ= 24.4764 Eigenvalues: 24.4760 30.1092 34.1384 14 H Isotropic = 30.4953 Anisotropy = 9.1742 XX= 29.0994 YX= 1.1975 ZX= 3.0043 XY= 2.1001 YY= 30.3906 ZY= 3.2586 XZ= 3.9219 YZ= 3.6326 ZZ= 31.9960 Eigenvalues: 26.6408 28.2337 36.6115 15 H Isotropic = 30.4989 Anisotropy = 9.1396 XX= 29.1991 YX= 1.1962 ZX= -3.0464 XY= 2.1256 YY= 30.4057 ZY= -3.2266 XZ= -3.9767 YZ= -3.5921 ZZ= 31.8921 Eigenvalues: 26.6224 28.2824 36.5920 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.22907 -11.21621 -11.21577 -11.21464 -11.21461 Alpha occ. eigenvalues -- -1.09400 -0.99114 -0.93767 -0.86897 -0.70088 Alpha occ. eigenvalues -- -0.63030 -0.59412 -0.59073 -0.55554 -0.53274 Alpha occ. eigenvalues -- -0.53066 -0.51678 -0.50256 -0.46596 -0.32906 Alpha virt. eigenvalues -- 0.07020 0.08199 0.08746 0.09656 0.10191 Alpha virt. eigenvalues -- 0.11006 0.12457 0.13110 0.13431 0.14023 Alpha virt. eigenvalues -- 0.15272 0.16353 0.17268 0.19740 0.19852 Alpha virt. eigenvalues -- 0.20747 0.22329 0.22638 0.26098 0.27474 Alpha virt. eigenvalues -- 0.27574 0.29674 0.30446 0.31166 0.31814 Alpha virt. eigenvalues -- 0.33793 0.35096 0.35439 0.37107 0.38377 Alpha virt. eigenvalues -- 0.39944 0.40593 0.44557 0.48694 0.52342 Alpha virt. eigenvalues -- 0.54907 0.56051 0.57951 0.58923 0.61667 Alpha virt. eigenvalues -- 0.64020 0.65281 0.67449 0.70789 0.72929 Alpha virt. eigenvalues -- 0.73325 0.75734 0.78526 0.78992 0.80617 Alpha virt. eigenvalues -- 0.80726 0.82725 0.84317 0.84722 0.85247 Alpha virt. eigenvalues -- 0.85611 0.86027 0.89875 0.92151 0.93856 Alpha virt. eigenvalues -- 0.94865 0.96244 0.97647 1.01629 1.02031 Alpha virt. eigenvalues -- 1.06295 1.09147 1.12871 1.13449 1.17453 Alpha virt. eigenvalues -- 1.23622 1.24643 1.27602 1.28348 1.30331 Alpha virt. eigenvalues -- 1.36185 1.38951 1.40823 1.43243 1.43929 Alpha virt. eigenvalues -- 1.51055 1.52745 1.55592 1.57508 1.62306 Alpha virt. eigenvalues -- 1.62775 1.73111 1.74108 1.74125 1.74787 Alpha virt. eigenvalues -- 1.79917 1.89253 1.95793 1.98705 2.00562 Alpha virt. eigenvalues -- 2.07583 2.07827 2.11398 2.14224 2.20103 Alpha virt. eigenvalues -- 2.23175 2.23654 2.28408 2.46827 2.49819 Alpha virt. eigenvalues -- 2.52883 2.52987 2.55606 2.57719 2.58707 Alpha virt. eigenvalues -- 2.63842 2.63863 2.66679 2.67909 2.70753 Alpha virt. eigenvalues -- 2.72476 2.72818 2.73224 2.80618 2.86533 Alpha virt. eigenvalues -- 2.95303 2.98986 2.99933 3.00061 3.03558 Alpha virt. eigenvalues -- 3.05928 3.09737 3.13972 3.22331 3.23844 Alpha virt. eigenvalues -- 3.28243 3.42336 3.45102 3.46163 3.52012 Alpha virt. eigenvalues -- 3.55304 3.55579 3.58728 3.62965 3.66513 Alpha virt. eigenvalues -- 3.71022 3.72665 3.73239 3.79786 3.80744 Alpha virt. eigenvalues -- 3.84778 3.87225 3.87478 3.90313 3.91069 Alpha virt. eigenvalues -- 3.91968 3.97032 4.03015 4.03934 4.07640 Alpha virt. eigenvalues -- 4.18168 4.21440 4.23863 4.30015 4.44195 Alpha virt. eigenvalues -- 4.51520 4.59317 4.62479 4.65991 4.66148 Alpha virt. eigenvalues -- 4.70684 4.78765 4.90564 5.02219 5.36382 Alpha virt. eigenvalues -- 24.86224 25.12592 25.16324 25.29348 25.41792 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.811989 0.297955 -0.382157 -0.005592 -0.003697 -0.002509 2 C 0.297955 5.096703 -0.135913 -0.106316 -0.017461 -0.016622 3 C -0.382157 -0.135913 5.750284 0.424803 0.412553 0.411185 4 H -0.005592 -0.106316 0.424803 0.554997 -0.025301 -0.025324 5 H -0.003697 -0.017461 0.412553 -0.025301 0.576261 -0.043091 6 H -0.002509 -0.016622 0.411185 -0.025324 -0.043091 0.576589 7 C -0.206270 0.263854 0.220140 0.061604 -0.020610 -0.021332 8 C 0.014350 0.084616 -0.189087 0.006890 0.001882 0.001903 9 H -0.006444 -0.032882 0.003814 -0.000038 0.000108 -0.000048 10 H -0.006699 -0.032776 0.003766 -0.000038 -0.000048 0.000108 11 H 0.005649 0.036581 0.000368 0.000021 -0.000015 -0.000016 12 H -0.007959 -0.039218 0.013282 0.003231 0.000292 0.000293 13 H 0.427234 -0.064120 0.003611 -0.000218 -0.000089 -0.000085 14 H 0.414326 -0.035956 -0.003201 -0.000044 -0.001342 0.004129 15 H 0.413920 -0.037443 -0.001930 -0.000034 0.004153 -0.001400 7 8 9 10 11 12 1 C -0.206270 0.014350 -0.006444 -0.006699 0.005649 -0.007959 2 C 0.263854 0.084616 -0.032882 -0.032776 0.036581 -0.039218 3 C 0.220140 -0.189087 0.003814 0.003766 0.000368 0.013282 4 H 0.061604 0.006890 -0.000038 -0.000038 0.000021 0.003231 5 H -0.020610 0.001882 0.000108 -0.000048 -0.000015 0.000292 6 H -0.021332 0.001903 -0.000048 0.000108 -0.000016 0.000293 7 C 5.443887 -0.016408 -0.022249 -0.022722 -0.081216 0.401470 8 C -0.016408 5.394982 0.435328 0.436104 0.413098 -0.030688 9 H -0.022249 0.435328 0.571516 -0.040149 -0.027298 -0.002400 10 H -0.022722 0.436104 -0.040149 0.571323 -0.027365 -0.002387 11 H -0.081216 0.413098 -0.027298 -0.027365 0.567025 0.005529 12 H 0.401470 -0.030688 -0.002400 -0.002387 0.005529 0.581301 13 H 0.020556 -0.007469 0.000082 0.000083 0.000923 -0.000079 14 H -0.001467 -0.000209 -0.000180 0.000349 0.000142 -0.000142 15 H -0.000601 -0.000446 0.000339 -0.000177 0.000155 -0.000140 13 14 15 1 C 0.427234 0.414326 0.413920 2 C -0.064120 -0.035956 -0.037443 3 C 0.003611 -0.003201 -0.001930 4 H -0.000218 -0.000044 -0.000034 5 H -0.000089 -0.001342 0.004153 6 H -0.000085 0.004129 -0.001400 7 C 0.020556 -0.001467 -0.000601 8 C -0.007469 -0.000209 -0.000446 9 H 0.000082 -0.000180 0.000339 10 H 0.000083 0.000349 -0.000177 11 H 0.000923 0.000142 0.000155 12 H -0.000079 -0.000142 -0.000140 13 H 0.563414 -0.026515 -0.026596 14 H -0.026515 0.570204 -0.041186 15 H -0.026596 -0.041186 0.570794 Mulliken charges: 1 1 C -0.764094 2 C 0.738999 3 C -0.531519 4 H 0.111359 5 H 0.116403 6 H 0.116221 7 C -0.018636 8 C -0.544847 9 H 0.120501 10 H 0.120629 11 H 0.106418 12 H 0.077613 13 H 0.109267 14 H 0.121093 15 H 0.120591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.413144 2 C 0.738999 3 C -0.187535 7 C 0.058977 8 C -0.197298 Electronic spatial extent (au): = 539.2175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0990 Y= 0.2087 Z= 0.0012 Tot= 0.2310 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7253 YY= -32.8478 ZZ= -34.9956 XY= 0.3083 XZ= -0.0001 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7975 YY= 0.6751 ZZ= -1.4727 XY= 0.3083 XZ= -0.0001 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5903 YYY= -1.8111 ZZZ= 0.0171 XYY= -1.2114 XXY= 0.2303 XXZ= -0.0136 XZZ= 1.0676 YZZ= 1.3065 YYZ= -0.0005 XYZ= 0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -479.8043 YYYY= -222.7147 ZZZZ= -60.1023 XXXY= 3.7976 XXXZ= -0.0253 YYYX= -2.5685 YYYZ= -0.0164 ZZZX= 0.0015 ZZZY= 0.0277 XXYY= -116.6583 XXZZ= -83.0418 YYZZ= -48.8840 XXYZ= -0.0186 YYXZ= 0.0120 ZZXY= 2.5649 N-N= 1.744963972206D+02 E-N=-8.025435563688D+02 KE= 1.950088695811D+02 1\1\GINC-COMPUTE-0-10\SP\RMP2-Full\6-311+G(2d,p)\C5H10\ZDANOVSKAIA\25- Aug-2016\0\\#N MP2/6-311+G(2d,p) NMR Geom=Connectivity\\1. C5H10 2-met hyl-2-butene\\0,1\C\C,1,1.50379409\C,2,1.505200803,1,114.4203774\H,3,1 .091525413,2,111.679771,1,179.9235158,0\H,3,1.095002227,2,110.7149589, 1,-59.21685787,0\H,3,1.095005899,2,110.7077997,1,59.07451865,0\C,2,1.3 43122453,1,124.8951354,3,179.9588694,0\C,7,1.500209636,2,127.9714524,1 ,0.04129149,0\H,8,1.093969826,7,110.5944785,2,120.9512631,0\H,8,1.0939 85484,7,110.5875855,2,-120.8495346,0\H,8,1.089444235,7,112.8259139,2,0 .04524667,0\H,7,1.089456805,8,115.2659815,9,-59.04954354,0\H,1,1.08899 319,2,113.3739656,3,179.5618683,0\H,1,1.094943255,2,110.140653,3,-59.1 7772763,0\H,1,1.094899828,2,110.146695,3,58.29272772,0\\Version=EM64L- G09RevD.01\State=1-A\HF=-195.2023825\MP2=-196.0834071\RMSD=4.215e-09\P G=C01 [X(C5H10)]\\@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 1 hours 8 minutes 8.8 seconds. File lengths (MBytes): RWF= 9199 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 25 15:51:59 2016.