Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324298/Gau-23864.inp" -scrdir="/scratch/webmo-13362/324298/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23865. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-Jan-2019 ****************************************** --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; --------------- 1-Fluoropropane --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 F 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.54 B2 1.54 B3 1.49 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 D1 180. D2 -60. D3 60. D4 120. D5 -120. D6 180. D7 -60. D8 60. 9 tetrahedral angles replaced. 9 tetrahedral angles replaced. 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 1.540000 3 6 0 1.451926 0.000000 2.053333 4 9 0 1.451926 0.000000 3.543333 5 1 0 1.965757 -0.889981 1.690000 6 1 0 1.965757 0.889981 1.690000 7 1 0 -0.513831 0.889981 1.903333 8 1 0 -0.513831 -0.889981 1.903333 9 1 0 -1.027662 0.000000 -0.363333 10 1 0 0.513831 0.889981 -0.363333 11 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 F 3.829269 2.474153 1.490000 0.000000 5 H 2.740870 2.163046 1.090000 2.119182 0.000000 6 H 2.740870 2.163046 1.090000 2.119182 1.779963 7 H 2.163046 1.090000 2.163046 2.710326 3.059760 8 H 2.163046 1.090000 2.163046 2.710326 2.488748 9 H 1.090000 2.163046 3.462461 4.627137 3.737486 10 H 1.090000 2.163046 2.740870 4.115110 3.080996 11 H 1.090000 2.163046 2.740870 4.115110 2.514809 6 7 8 9 10 6 H 0.000000 7 H 2.488748 0.000000 8 H 3.059760 1.779963 0.000000 9 H 3.737486 2.488748 2.488748 0.000000 10 H 2.514809 2.488748 3.059760 1.779963 0.000000 11 H 3.080996 3.059760 2.488748 1.779963 1.779963 11 11 H 0.000000 Stoichiometry C3H7F Framework group CS[SG(C3HF),X(H6)] Deg. of freedom 16 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725963 1.751373 0.000000 2 6 0 0.725963 0.211373 0.000000 3 6 0 -0.725963 -0.301961 0.000000 4 9 0 -0.725963 -1.791961 0.000000 5 1 0 -1.239794 0.061373 0.889981 6 1 0 -1.239794 0.061373 -0.889981 7 1 0 1.239794 -0.151961 -0.889981 8 1 0 1.239794 -0.151961 0.889981 9 1 0 1.753625 2.114706 0.000000 10 1 0 0.212132 2.114706 -0.889981 11 1 0 0.212132 2.114706 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 26.2791179 3.5944931 3.3635839 Standard basis: 6-31G(d) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 52 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 74 basis functions, 140 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.5127700410 Hartrees. NAtoms= 11 NActive= 11 NUniq= 8 SFac= 1.89D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.70D-03 NBF= 52 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 52 22 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5880150. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -218.363615855 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 74 NOA= 17 NOB= 17 NVA= 57 NVB= 57 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in symmetry-blocked form, NReq=5901345. 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 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.23D-14 3.33D-08 XBig12= 2.25D+00 5.00D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.23D-14 3.33D-08 XBig12= 2.15D-03 1.40D-02. 3 vectors produced by pass 2 Test12= 3.23D-14 3.33D-08 XBig12= 3.35D-06 6.35D-04. 3 vectors produced by pass 3 Test12= 3.23D-14 3.33D-08 XBig12= 1.15D-08 3.46D-05. 3 vectors produced by pass 4 Test12= 3.23D-14 3.33D-08 XBig12= 5.74D-11 3.70D-06. 2 vectors produced by pass 5 Test12= 3.23D-14 3.33D-08 XBig12= 1.17D-13 1.30D-07. InvSVY: IOpt=1 It= 1 EMax= 5.55D-17 Solved reduced A of dimension 17 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 179.7826 Anisotropy = 15.1626 XX= 174.8814 YX= -2.8374 ZX= 0.0000 XY= 2.8249 YY= 189.8910 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 174.5754 Eigenvalues: 174.5754 174.8814 189.8910 2 C Isotropic = 162.9078 Anisotropy = 15.8621 XX= 170.0486 YX= 5.3428 ZX= 0.0000 XY= -0.7515 YY= 171.9478 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 146.7269 Eigenvalues: 146.7269 168.5139 173.4825 3 C Isotropic = 98.4267 Anisotropy = 99.1917 XX= 80.2218 YX= 16.2177 ZX= 0.0000 XY= 1.2321 YY= 163.6518 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 51.4065 Eigenvalues: 51.4065 79.3191 164.5545 4 F Isotropic = 372.8185 Anisotropy = 87.2687 XX= 366.4766 YX= 28.1175 ZX= 0.0000 XY= 17.2168 YY= 423.0343 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 328.9445 Eigenvalues: 328.9445 358.5133 430.9976 5 H Isotropic = 27.7653 Anisotropy = 3.3149 XX= 28.1874 YX= 0.7881 ZX= -1.9881 XY= -0.1068 YY= 29.8602 ZY= 2.2516 XZ= -2.1138 YZ= -0.7798 ZZ= 25.2483 Eigenvalues: 24.0811 29.2395 29.9752 6 H Isotropic = 27.7653 Anisotropy = 3.3149 XX= 28.1874 YX= 0.7881 ZX= 1.9881 XY= -0.1068 YY= 29.8602 ZY= -2.2516 XZ= 2.1138 YZ= 0.7798 ZZ= 25.2483 Eigenvalues: 24.0811 29.2395 29.9752 7 H Isotropic = 30.3984 Anisotropy = 6.7543 XX= 29.9193 YX= -1.0905 ZX= -3.6546 XY= -0.5515 YY= 30.6137 ZY= 2.7027 XZ= -2.8788 YZ= 2.1222 ZZ= 30.6623 Eigenvalues: 26.6870 29.6070 34.9013 8 H Isotropic = 30.3984 Anisotropy = 6.7543 XX= 29.9193 YX= -1.0905 ZX= 3.6546 XY= -0.5515 YY= 30.6137 ZY= -2.7027 XZ= 2.8788 YZ= -2.1222 ZZ= 30.6623 Eigenvalues: 26.6870 29.6070 34.9013 9 H Isotropic = 31.1500 Anisotropy = 9.0438 XX= 34.2481 YX= 3.2833 ZX= 0.0000 XY= 4.5772 YY= 31.9092 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 27.2926 Eigenvalues: 27.2926 28.9781 37.1792 10 H Isotropic = 31.6842 Anisotropy = 8.2442 XX= 29.2255 YX= -0.9589 ZX= 2.6752 XY= -1.1799 YY= 32.7713 ZY= -3.9630 XZ= 2.3612 YZ= -2.8944 ZZ= 33.0557 Eigenvalues: 27.8686 30.0036 37.1803 11 H Isotropic = 31.6842 Anisotropy = 8.2442 XX= 29.2255 YX= -0.9589 ZX= -2.6752 XY= -1.1799 YY= 32.7713 ZY= 3.9630 XZ= -2.3612 YZ= 2.8944 ZZ= 33.0557 Eigenvalues: 27.8686 30.0036 37.1803 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. ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.65134 -10.25851 -10.19101 -10.18640 -1.12989 Alpha occ. eigenvalues -- -0.79188 -0.68263 -0.59981 -0.49023 -0.46170 Alpha occ. eigenvalues -- -0.43679 -0.42326 -0.38644 -0.36247 -0.35646 Alpha occ. eigenvalues -- -0.32658 -0.31699 Alpha virt. eigenvalues -- 0.07225 0.09745 0.13262 0.14933 0.15496 Alpha virt. eigenvalues -- 0.17371 0.18385 0.19403 0.22429 0.24331 Alpha virt. eigenvalues -- 0.50569 0.52883 0.53202 0.54203 0.58691 Alpha virt. eigenvalues -- 0.64077 0.64889 0.69009 0.74925 0.85154 Alpha virt. eigenvalues -- 0.85911 0.89314 0.89520 0.92624 0.95305 Alpha virt. eigenvalues -- 0.96260 0.98429 1.16012 1.31185 1.31825 Alpha virt. eigenvalues -- 1.37655 1.44184 1.46305 1.49375 1.63669 Alpha virt. eigenvalues -- 1.81502 1.84243 1.86960 1.87648 1.91674 Alpha virt. eigenvalues -- 1.95278 1.98760 1.99461 2.07035 2.17619 Alpha virt. eigenvalues -- 2.26299 2.26371 2.34539 2.39669 2.43691 Alpha virt. eigenvalues -- 2.53324 2.69920 2.97685 4.06393 4.16066 Alpha virt. eigenvalues -- 4.29364 4.46409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.117562 0.310836 -0.035682 0.001800 0.000743 0.000743 2 C 0.310836 5.081188 0.362032 -0.025861 -0.046303 -0.046303 3 C -0.035682 0.362032 4.758185 0.238823 0.355046 0.355046 4 F 0.001800 -0.025861 0.238823 9.176671 -0.024925 -0.024925 5 H 0.000743 -0.046303 0.355046 -0.024925 0.623401 -0.053386 6 H 0.000743 -0.046303 0.355046 -0.024925 -0.053386 0.623401 7 H -0.035049 0.374868 -0.033159 0.001467 0.006194 -0.007904 8 H -0.035049 0.374868 -0.033159 0.001467 -0.007904 0.006194 9 H 0.374092 -0.023599 0.003526 -0.000024 -0.000190 -0.000190 10 H 0.379226 -0.037327 -0.005253 -0.000006 -0.000660 0.005978 11 H 0.379226 -0.037327 -0.005253 -0.000006 0.005978 -0.000660 7 8 9 10 11 1 C -0.035049 -0.035049 0.374092 0.379226 0.379226 2 C 0.374868 0.374868 -0.023599 -0.037327 -0.037327 3 C -0.033159 -0.033159 0.003526 -0.005253 -0.005253 4 F 0.001467 0.001467 -0.000024 -0.000006 -0.000006 5 H 0.006194 -0.007904 -0.000190 -0.000660 0.005978 6 H -0.007904 0.006194 -0.000190 0.005978 -0.000660 7 H 0.576913 -0.035489 -0.003011 -0.004684 0.005264 8 H -0.035489 0.576913 -0.003011 0.005264 -0.004684 9 H -0.003011 -0.003011 0.549839 -0.028091 -0.028091 10 H -0.004684 0.005264 -0.028091 0.568074 -0.031625 11 H 0.005264 -0.004684 -0.028091 -0.031625 0.568074 Mulliken charges: 1 1 C -0.458448 2 C -0.287074 3 C 0.039849 4 F -0.344480 5 H 0.142006 6 H 0.142006 7 H 0.154591 8 H 0.154591 9 H 0.158750 10 H 0.149104 11 H 0.149104 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001489 2 C 0.022109 3 C 0.323860 4 F -0.344480 Electronic spatial extent (au): = 379.1770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3266 Y= 2.1655 Z= 0.0000 Tot= 2.1900 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.5982 YY= -29.4220 ZZ= -24.2531 XY= -1.4464 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4929 YY= -3.3309 ZZ= 1.8380 XY= -1.4464 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6497 YYY= -8.4428 ZZZ= 0.0000 XYY= 1.1567 XXY= -2.6962 XXZ= 0.0000 XZZ= -2.3155 YZZ= -4.2655 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -125.9913 YYYY= -291.8486 ZZZZ= -42.6439 XXXY= -51.5810 XXXZ= 0.0000 YYYX= -58.3243 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2826 XXZZ= -27.4571 YYZZ= -52.5480 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -18.9180 N-N= 1.255127700410D+02 E-N=-7.630159561124D+02 KE= 2.164161608311D+02 Symmetry A' KE= 2.040313081390D+02 Symmetry A" KE= 1.238485269213D+01 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C3H7F1\AVANAARTSEN\26-Jan-2019 \0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\1-Fluoropropane\\0,1\C\C, 1,1.54\C,2,1.54,1,109.47122063\F,3,1.49,2,109.47122063,1,180.,0\H,3,1. 09,2,109.47122063,1,-60.,0\H,3,1.09,2,109.47122063,1,60.,0\H,2,1.09,1, 109.47122063,3,120.,0\H,2,1.09,1,109.47122063,3,-120.,0\H,1,1.09,2,109 .47122063,3,180.,0\H,1,1.09,2,109.47122063,3,-60.,0\H,1,1.09,2,109.471 22063,3,60.,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-218.3636159\RMS D=3.104e-09\Dipole=-0.1285092,0.,-0.8519865\Quadrupole=1.10993,1.36654 23,-2.4764723,0.,-1.0753381,0.\PG=CS [SG(C3H1F1),X(H6)]\\@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 0 minutes 9.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 18:39:16 2019.