Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5444. 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: EM64W-G09RevD.01 13-Apr-2013 12-Feb-2014 ****************************************** %NoSave Default route: MaxDisk=10GB ---------------------------------------------------------------------- # nmr=giao b3lyp/6-311g(d) geom=connectivity int=ultrafine scf=conver= 9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=1,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,8,3; 4//1; 5/5=2,6=9,38=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.10124 0.72745 0.54789 C -0.10124 1.54474 -0.48817 H 0.42328 1.15888 1.49489 H 0.08786 2.61014 -0.41345 H -0.4771 1.18145 -1.43978 C -0.10124 -0.72745 0.54789 C 0.10124 -1.54474 -0.48817 H -0.42328 -1.15888 1.49489 H -0.08786 -2.61014 -0.41345 H 0.4771 -1.18145 -1.43978 Bq 0.09579 0.00867 -0.67071 Bq -1.2621 0.16184 -0.75498 Bq -1.47768 1.1427 0.11374 Bq -2.89156 0.00577 -0.73974 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101240 0.727446 0.547893 2 6 0 -0.101240 1.544739 -0.488169 3 1 0 0.423283 1.158883 1.494890 4 1 0 0.087856 2.610136 -0.413453 5 1 0 -0.477097 1.181454 -1.439778 6 6 0 -0.101240 -0.727446 0.547893 7 6 0 0.101240 -1.544739 -0.488169 8 1 0 -0.423283 -1.158883 1.494890 9 1 0 -0.087856 -2.610136 -0.413453 10 1 0 0.477097 -1.181454 -1.439778 11 0 0 0.095787 0.008668 -0.670711 12 0 0 -1.262097 0.161839 -0.754981 13 0 0 -1.477677 1.142698 0.113740 14 0 0 -2.891556 0.005772 -0.739741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335062 0.000000 3 H 1.089336 2.087231 0.000000 4 H 2.113974 1.084625 2.420830 0.000000 5 H 2.119300 1.085727 3.069767 1.847606 0.000000 6 C 1.468914 2.497248 2.174894 3.478419 2.781367 7 C 2.497248 3.096106 3.368354 4.155568 2.944853 8 H 2.174894 3.368354 2.467532 4.255413 3.753978 9 H 3.478419 4.155568 4.255413 5.223228 3.947278 10 H 2.781367 2.944853 3.753978 3.947278 2.548298 11 Bq 1.414803 1.559377 2.473879 2.614169 1.514954 12 Bq 1.968776 1.825155 2.982704 2.816589 1.457665 13 Bq 1.689350 1.555156 2.349784 2.209570 1.848264 14 Bq 3.337011 3.196493 4.160696 3.970651 2.775228 6 7 8 9 10 6 C 0.000000 7 C 1.335062 0.000000 8 H 1.089336 2.087231 0.000000 9 H 2.113974 1.084625 2.420830 0.000000 10 H 2.119300 1.085727 3.069767 1.847606 0.000000 11 Bq 1.437247 1.564105 2.514446 2.637810 1.467396 12 Bq 1.958545 2.200519 2.740408 3.029741 2.301777 13 Bq 2.362310 3.174522 2.883851 4.036496 3.411194 14 Bq 3.159347 3.379970 3.527374 3.848398 3.639695 11 12 13 14 11 Bq 0.000000 12 Bq 1.369092 0.000000 13 Bq 2.092171 1.327869 0.000000 14 Bq 2.988141 1.636986 2.005015 0.000000 Symmetry turned off: Cannot cope with ghost atoms or with translation vectors. Stoichiometry C4H6 Framework group C1[X(C4H6)] NUMDOF-- NAT= 10 NAtoms= 14 Deg. of freedom 0 Full point group C1 NOp 1 Rotational constants (GHZ): 21.7483703 5.5812282 4.5449432 Standard basis: 6-311G(d) (5D, 7F) Warning: center 11 has no basis functions! Warning: center 12 has no basis functions! Warning: center 13 has no basis functions! Warning: center 14 has no basis functions! 90 basis functions, 158 primitive gaussians, 94 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.7681025230 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 1.87D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 ExpMin= 1.03D-01 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=9350396. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -156.022393308 A.U. after 13 cycles NFock= 13 Conv=0.28D-09 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 90 NBasis= 90 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 90 NOA= 15 NOB= 15 NVA= 75 NVB= 75 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in canonical form, NReq=10431085. 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= 3.75D-14 3.33D-08 XBig12= 3.65D+00 1.05D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.75D-14 3.33D-08 XBig12= 1.47D-02 8.64D-02. 3 vectors produced by pass 2 Test12= 3.75D-14 3.33D-08 XBig12= 3.82D-05 2.08D-03. 3 vectors produced by pass 3 Test12= 3.75D-14 3.33D-08 XBig12= 8.44D-08 1.62D-04. 3 vectors produced by pass 4 Test12= 3.75D-14 3.33D-08 XBig12= 3.02D-10 7.91D-06. 2 vectors produced by pass 5 Test12= 3.75D-14 3.33D-08 XBig12= 5.39D-13 2.05D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 17 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 41.9645 Anisotropy = 165.4395 XX= 130.1727 YX= -33.7989 ZX= -64.7165 XY= -34.9258 YY= -8.4389 ZY= -58.9423 XZ= -46.4985 YZ= -55.2177 ZZ= 4.1598 Eigenvalues: -78.6256 52.2617 152.2576 2 C Isotropic = 66.4195 Anisotropy = 148.3314 XX= 140.5152 YX= -13.4453 ZX= -59.5607 XY= -40.0611 YY= 2.0633 ZY= -48.0449 XZ= -44.0700 YZ= -50.4169 ZZ= 56.6800 Eigenvalues: -40.9342 74.8855 165.3071 3 H Isotropic = 25.9091 Anisotropy = 3.8290 XX= 24.5376 YX= -0.0665 ZX= -0.7979 XY= -0.5796 YY= 26.5416 ZY= -2.5454 XZ= -0.2206 YZ= -1.1767 ZZ= 26.6480 Eigenvalues: 24.0381 25.2274 28.4617 4 H Isotropic = 27.1691 Anisotropy = 4.1381 XX= 26.3477 YX= 0.6107 ZX= -0.2077 XY= -0.4543 YY= 27.6434 ZY= -1.4283 XZ= -0.4430 YZ= -3.2212 ZZ= 27.5161 Eigenvalues: 25.2252 26.3541 29.9278 5 H Isotropic = 26.7141 Anisotropy = 4.7295 XX= 26.1350 YX= -2.2750 ZX= 0.7468 XY= -1.2278 YY= 26.9513 ZY= -3.6086 XZ= -0.0134 YZ= -0.8683 ZZ= 27.0561 Eigenvalues: 24.1322 26.1431 29.8672 6 C Isotropic = 41.9645 Anisotropy = 165.4395 XX= 130.1727 YX= -33.7989 ZX= 64.7165 XY= -34.9258 YY= -8.4389 ZY= 58.9423 XZ= 46.4985 YZ= 55.2177 ZZ= 4.1598 Eigenvalues: -78.6256 52.2617 152.2576 7 C Isotropic = 66.4195 Anisotropy = 148.3314 XX= 140.5152 YX= -13.4453 ZX= 59.5607 XY= -40.0611 YY= 2.0633 ZY= 48.0449 XZ= 44.0700 YZ= 50.4169 ZZ= 56.6800 Eigenvalues: -40.9342 74.8855 165.3071 8 H Isotropic = 25.9091 Anisotropy = 3.8290 XX= 24.5376 YX= -0.0665 ZX= 0.7979 XY= -0.5796 YY= 26.5416 ZY= 2.5454 XZ= 0.2206 YZ= 1.1767 ZZ= 26.6480 Eigenvalues: 24.0381 25.2274 28.4617 9 H Isotropic = 27.1691 Anisotropy = 4.1381 XX= 26.3477 YX= 0.6107 ZX= 0.2077 XY= -0.4543 YY= 27.6434 ZY= 1.4283 XZ= 0.4430 YZ= 3.2212 ZZ= 27.5161 Eigenvalues: 25.2252 26.3541 29.9278 10 H Isotropic = 26.7141 Anisotropy = 4.7295 XX= 26.1350 YX= -2.2750 ZX= -0.7468 XY= -1.2278 YY= 26.9513 ZY= 3.6086 XZ= 0.0134 YZ= 0.8683 ZZ= 27.0561 Eigenvalues: 24.1322 26.1431 29.8672 11 Bq Isotropic = 0.2288 Anisotropy = 18.1405 XX= -12.1327 YX= -1.3876 ZX= -1.3072 XY= 2.9548 YY= 12.2760 ZY= 0.4257 XZ= -0.1367 YZ= 0.6233 ZZ= 0.5432 Eigenvalues: -12.2006 0.5646 12.3225 12 Bq Isotropic = 0.7801 Anisotropy = 3.9391 XX= 0.7831 YX= 0.8549 ZX= 4.7290 XY= 1.3904 YY= 2.9220 ZY= -0.8304 XZ= 1.5580 YZ= -1.7396 ZZ= -1.3649 Eigenvalues: -4.0280 2.9622 3.4061 13 Bq Isotropic = 4.2040 Anisotropy = 11.0964 XX= 11.5045 YX= 0.1949 ZX= -0.6033 XY= -0.6413 YY= 1.1792 ZY= 0.1058 XZ= -1.4821 YZ= -0.5732 ZZ= -0.0717 Eigenvalues: -0.2109 1.2213 11.6016 14 Bq Isotropic = 0.2346 Anisotropy = 3.6947 XX= 2.5107 YX= 0.0843 ZX= 1.0673 XY= 0.0519 YY= -0.8173 ZY= -0.0715 XZ= 0.5925 YZ= -0.2677 ZZ= -0.9896 Eigenvalues: -1.2514 -0.7426 2.6977 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. ********************************************************************** Alpha occ. eigenvalues -- -10.17844 -10.17814 -10.16771 -10.16770 -0.80845 Alpha occ. eigenvalues -- -0.73325 -0.62239 -0.53458 -0.49471 -0.44274 Alpha occ. eigenvalues -- -0.43070 -0.37515 -0.35282 -0.31393 -0.24184 Alpha virt. eigenvalues -- -0.03267 0.04900 0.06744 0.07047 0.08319 Alpha virt. eigenvalues -- 0.11622 0.12998 0.14492 0.26017 0.27399 Alpha virt. eigenvalues -- 0.32364 0.32544 0.34226 0.38959 0.39675 Alpha virt. eigenvalues -- 0.41026 0.42965 0.44853 0.46143 0.50978 Alpha virt. eigenvalues -- 0.53603 0.56530 0.57928 0.63657 0.63950 Alpha virt. eigenvalues -- 0.66860 0.69904 0.71369 0.73605 0.78377 Alpha virt. eigenvalues -- 0.81363 0.84973 0.88750 1.16121 1.20586 Alpha virt. eigenvalues -- 1.20939 1.29172 1.36746 1.38409 1.41521 Alpha virt. eigenvalues -- 1.47356 1.52707 1.57131 1.66439 1.77330 Alpha virt. eigenvalues -- 1.78509 1.86671 1.92796 1.95325 2.05874 Alpha virt. eigenvalues -- 2.16365 2.20297 2.22422 2.26577 2.32977 Alpha virt. eigenvalues -- 2.33788 2.45093 2.57020 2.57848 2.69229 Alpha virt. eigenvalues -- 2.79844 2.90150 3.03300 3.07121 3.20721 Alpha virt. eigenvalues -- 3.23407 3.26865 3.28258 3.48218 3.61421 Alpha virt. eigenvalues -- 4.15272 23.22970 23.55040 24.18052 24.20974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925643 0.635857 0.394076 -0.033602 -0.040538 0.413418 2 C 0.635857 5.107714 -0.043944 0.387311 0.386693 -0.056021 3 H 0.394076 -0.043944 0.510986 -0.010200 0.007558 -0.051131 4 H -0.033602 0.387311 -0.010200 0.483662 -0.038232 0.006513 5 H -0.040538 0.386693 0.007558 -0.038232 0.484535 -0.009932 6 C 0.413418 -0.056021 -0.051131 0.006513 -0.009932 4.925643 7 C -0.056021 -0.011596 0.005353 -0.000081 0.004954 0.635857 8 H -0.051131 0.005353 -0.004077 -0.000365 0.000130 0.394076 9 H 0.006513 -0.000081 -0.000365 0.000028 -0.000202 -0.033602 10 H -0.009932 0.004954 0.000130 -0.000202 0.001299 -0.040538 11 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.056021 -0.051131 0.006513 -0.009932 0.000000 0.000000 2 C -0.011596 0.005353 -0.000081 0.004954 0.000000 0.000000 3 H 0.005353 -0.004077 -0.000365 0.000130 0.000000 0.000000 4 H -0.000081 -0.000365 0.000028 -0.000202 0.000000 0.000000 5 H 0.004954 0.000130 -0.000202 0.001299 0.000000 0.000000 6 C 0.635857 0.394076 -0.033602 -0.040538 0.000000 0.000000 7 C 5.107714 -0.043944 0.387311 0.386693 0.000000 0.000000 8 H -0.043944 0.510986 -0.010200 0.007558 0.000000 0.000000 9 H 0.387311 -0.010200 0.483662 -0.038232 0.000000 0.000000 10 H 0.386693 0.007558 -0.038232 0.484535 0.000000 0.000000 11 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 C 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 Bq 0.000000 0.000000 12 Bq 0.000000 0.000000 13 Bq 0.000000 0.000000 14 Bq 0.000000 0.000000 Mulliken charges: 1 1 C -0.184282 2 C -0.416238 3 H 0.191614 4 H 0.205169 5 H 0.203737 6 C -0.184282 7 C -0.416238 8 H 0.191614 9 H 0.205169 10 H 0.203737 11 Bq 0.000000 12 Bq 0.000000 13 Bq 0.000000 14 Bq 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007332 2 C -0.007332 6 C 0.007332 7 C -0.007332 11 Bq 0.000000 12 Bq 0.000000 13 Bq 0.000000 14 Bq 0.000000 Electronic spatial extent (au): = 307.6511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1317 Tot= 0.1317 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2920 YY= -23.2854 ZZ= -23.2031 XY= 0.7314 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3652 YY= 1.6414 ZZ= 1.7237 XY= 0.7314 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8641 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1348 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3467 XYZ= 2.0427 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.9102 YYYY= -268.6989 ZZZZ= -94.1823 XXXY= 2.4936 XXXZ= 0.0000 YYYX= 7.7158 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.4241 XXZZ= -22.9167 YYZZ= -64.9215 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8766 N-N= 1.047681025230D+02 E-N=-5.709035301437D+02 KE= 1.553305904511D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP61|SP|RB3LYP|6-311G(d)|C4H6|JG2011|12-Fe b-2014|0||# nmr=giao b3lyp/6-311g(d) geom=connectivity int=ultrafine s cf=conver=9||Title Card Required||0,1|C,0,0.10124,0.727446,0.547893|C, 0,-0.10124,1.544739,-0.488169|H,0,0.423283,1.158883,1.49489|H,0,0.0878 56,2.610136,-0.413453|H,0,-0.477097,1.181454,-1.439778|C,0,-0.10124,-0 .727446,0.547893|C,0,0.10124,-1.544739,-0.488169|H,0,-0.423283,-1.1588 83,1.49489|H,0,-0.087856,-2.610136,-0.413453|H,0,0.477097,-1.181454,-1 .439778|Bq,0,0.095787,0.008668,-0.670711|Bq,0,-1.262097,0.161839,-0.75 4981|Bq,0,-1.47767712,1.1426982,0.11374018|Bq,0,-2.89155564,0.00577192 ,-0.73974073||Version=EM64W-G09RevD.01|HF=-156.0223933|RMSD=2.757e-010 |Dipole=0.,0.,0.0518082|Quadrupole=-2.5019098,1.2203725,1.2815373,0.54 3747,0.,0.|PG=C01 [X(C4H6)]||@ ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 12 11:52:25 2014.