Entering Link 1 = C:\G09W\l1.exe PID= 2068. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 16-Dec-2009 ****************************************** %mem=250MB %chk=C:\Documents and Settings\lo07\My Documents\physical comp lab\dielsalderts_ 1.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- diels alder ts 1 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.16437 -1.74756 -1.34953 C -0.01903 -2.63484 -1.31612 C -1.11484 -0.41415 -1.39738 C 1.26079 -2.25459 -1.33024 H -2.14287 -2.26097 -1.33227 H -0.27265 -3.70974 -1.27594 H -2.02487 0.19924 -1.42052 H -0.17408 0.15083 -1.41634 H 2.08205 -2.98242 -1.303 H 1.57376 -1.20336 -1.36969 C 0.16774 0.17587 0.24554 H 0.25408 1.27065 0.22662 H -0.86315 -0.20125 0.2083 C 1.2224 -0.62541 0.30825 H 1.13605 -1.72019 0.32718 H 2.25328 -0.24829 0.34549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4492 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3352 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1051 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.3352 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.1051 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0977 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0975 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.6392 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0977 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0975 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.7459 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.6969 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.8091 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0983 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0983 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.326 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 125.6579 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 114.5172 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 119.8248 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 125.6576 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 114.5173 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 119.8251 calculate D2E/DX2 analytically ! ! A7 A(1,3,7) 121.8736 calculate D2E/DX2 analytically ! ! A8 A(1,3,8) 123.1275 calculate D2E/DX2 analytically ! ! A9 A(7,3,8) 114.9989 calculate D2E/DX2 analytically ! ! A10 A(2,4,9) 121.8736 calculate D2E/DX2 analytically ! ! A11 A(2,4,10) 123.1267 calculate D2E/DX2 analytically ! ! A12 A(9,4,10) 114.9997 calculate D2E/DX2 analytically ! ! A13 A(12,11,13) 114.5476 calculate D2E/DX2 analytically ! ! A14 A(12,11,14) 122.725 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 122.7274 calculate D2E/DX2 analytically ! ! A16 A(11,14,15) 122.725 calculate D2E/DX2 analytically ! ! A17 A(11,14,16) 122.7274 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 114.5476 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.1137 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 179.8921 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 179.8922 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.1019 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,7) -179.9931 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,8) -0.0058 calculate D2E/DX2 analytically ! ! D7 D(5,1,3,7) 0.0006 calculate D2E/DX2 analytically ! ! D8 D(5,1,3,8) 179.9879 calculate D2E/DX2 analytically ! ! D9 D(1,2,4,9) -179.9911 calculate D2E/DX2 analytically ! ! D10 D(1,2,4,10) -0.0032 calculate D2E/DX2 analytically ! ! D11 D(6,2,4,9) 0.0027 calculate D2E/DX2 analytically ! ! D12 D(6,2,4,10) 179.9907 calculate D2E/DX2 analytically ! ! D13 D(12,11,14,15) 180.0 calculate D2E/DX2 analytically ! ! D14 D(12,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D15 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D16 D(13,11,14,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 62 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.164372 -1.747561 -1.349528 2 6 0 -0.019034 -2.634841 -1.316123 3 6 0 -1.114836 -0.414148 -1.397380 4 6 0 1.260789 -2.254588 -1.330244 5 1 0 -2.142871 -2.260967 -1.332271 6 1 0 -0.272651 -3.709739 -1.275937 7 1 0 -2.024874 0.199239 -1.420519 8 1 0 -0.174077 0.150830 -1.416342 9 1 0 2.082051 -2.982416 -1.303000 10 1 0 1.573765 -1.203361 -1.369690 11 6 0 0.167735 0.175870 0.245543 12 1 0 0.254084 1.270649 0.226619 13 1 0 -0.863151 -0.201251 0.208304 14 6 0 1.222398 -0.625414 0.308254 15 1 0 1.136050 -1.720193 0.327179 16 1 0 2.253285 -0.248294 0.345494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449200 0.000000 3 C 1.335191 2.477673 0.000000 4 C 2.477670 1.335192 3.005881 0.000000 5 H 1.105144 2.156554 2.114672 3.403666 0.000000 6 H 2.156553 1.105143 3.403666 2.114675 2.366397 7 H 2.129680 3.473658 1.097701 4.101828 2.464615 8 H 2.142204 2.791782 1.097537 2.802194 3.114480 9 H 3.473657 2.129681 4.101828 1.097701 4.286177 10 H 2.791765 2.142199 2.802177 1.097538 3.864365 11 C 2.831669 3.220835 2.166173 3.095965 3.710334 12 H 3.688610 4.208028 2.711061 3.983036 4.543990 13 H 2.215547 2.993121 1.639174 3.330833 2.872888 14 C 3.115145 2.866627 2.901118 2.310922 4.085510 15 H 2.846758 2.207088 3.121913 1.745906 3.714503 16 H 4.098936 3.690530 3.795965 2.796134 5.117806 6 7 8 9 10 6 H 0.000000 7 H 4.286175 0.000000 8 H 3.864379 1.851434 0.000000 9 H 2.464620 5.196496 3.862666 0.000000 10 H 3.114478 3.862651 2.211552 1.851443 0.000000 11 C 4.196045 2.753878 1.696857 4.004667 2.547189 12 H 5.228708 3.009091 2.033872 4.875424 3.226528 13 H 3.855016 2.040356 1.799516 4.323555 3.071294 14 C 3.775963 3.770077 2.350942 2.981711 1.809137 15 H 2.917655 4.090245 2.873504 2.268393 1.827040 16 H 4.581593 4.649917 3.025797 3.197229 2.077440 11 12 13 14 15 11 C 0.000000 12 H 1.098342 0.000000 13 H 1.098332 1.847982 0.000000 14 C 1.326010 2.130576 2.130592 0.000000 15 H 2.130576 3.119794 2.513588 1.098342 0.000000 16 H 2.130592 2.513588 3.119809 1.098332 1.847982 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.998506 1.066662 -0.188959 2 6 0 1.480345 -0.300043 -0.200378 3 6 0 -0.097400 1.500377 0.438428 4 6 0 0.903178 -1.333998 0.416512 5 1 0 1.621855 1.777488 -0.761242 6 1 0 2.407676 -0.454533 -0.781351 7 1 0 -0.405730 2.553371 0.405477 8 1 0 -0.754911 0.842571 1.021144 9 1 0 1.323253 -2.346901 0.366396 10 1 0 -0.017251 -1.242285 1.007265 11 6 0 -1.699761 0.209166 -0.237975 12 1 0 -2.619544 0.519442 0.275916 13 1 0 -1.150954 1.026708 -0.724565 14 6 0 -1.285571 -1.050128 -0.268437 15 1 0 -0.365788 -1.360404 -0.782328 16 1 0 -1.834378 -1.867670 0.218153 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4792756 3.6840185 2.2274732 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9293295461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) (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) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.490258150 A.U. after 14 cycles Convg = 0.8991D-08 -V/T = 2.0001 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.37D-02 9.13D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.91D-03 1.89D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.44D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.94D-07 7.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.13D-09 4.81D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 6.08D-12 3.74D-07. Inverted reduced A of dimension 229 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18179 -11.17140 -11.16983 -11.16472 -11.16322 Alpha occ. eigenvalues -- -11.15442 -1.11661 -1.03351 -1.01182 -0.84840 Alpha occ. eigenvalues -- -0.81602 -0.69950 -0.67813 -0.64335 -0.63409 Alpha occ. eigenvalues -- -0.58932 -0.57819 -0.51547 -0.50521 -0.50003 Alpha occ. eigenvalues -- -0.43297 -0.32198 -0.28411 Alpha virt. eigenvalues -- 0.12317 0.18667 0.25980 0.29175 0.30058 Alpha virt. eigenvalues -- 0.30803 0.32233 0.33572 0.34844 0.38101 Alpha virt. eigenvalues -- 0.39647 0.41437 0.45880 0.50227 0.52343 Alpha virt. eigenvalues -- 0.59523 0.70251 0.78946 0.89077 0.92354 Alpha virt. eigenvalues -- 0.96964 0.98797 1.03558 1.05256 1.05731 Alpha virt. eigenvalues -- 1.08444 1.09973 1.14427 1.19108 1.20022 Alpha virt. eigenvalues -- 1.23295 1.27114 1.28539 1.29738 1.31179 Alpha virt. eigenvalues -- 1.32476 1.35009 1.36405 1.40855 1.42552 Alpha virt. eigenvalues -- 1.47023 1.58202 1.63089 1.69047 1.73820 Alpha virt. eigenvalues -- 1.78224 1.79071 1.96778 2.06346 2.17324 Alpha virt. eigenvalues -- 2.34033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.277754 0.338218 0.513496 -0.095365 0.405057 -0.037769 2 C 0.338218 5.253466 -0.094227 0.521004 -0.037059 0.403198 3 C 0.513496 -0.094227 5.548049 -0.003064 -0.039142 0.002200 4 C -0.095365 0.521004 -0.003064 5.456560 0.002170 -0.037127 5 H 0.405057 -0.037059 -0.039142 0.002170 0.450225 -0.001133 6 H -0.037769 0.403198 0.002200 -0.037127 -0.001133 0.448448 7 H -0.044866 0.002349 0.384657 -0.000102 -0.002359 -0.000041 8 H -0.045331 -0.000552 0.424058 0.002609 0.001693 0.000065 9 H 0.002436 -0.045822 -0.000108 0.387625 -0.000044 -0.002410 10 H -0.000355 -0.050635 0.002186 0.418816 0.000064 0.001705 11 C -0.053680 0.006147 -0.143448 -0.015321 -0.000117 -0.000060 12 H 0.001593 -0.000136 0.000106 -0.000057 -0.000005 0.000000 13 H -0.028054 0.001747 -0.056489 0.001867 -0.000143 -0.000013 14 C 0.004519 -0.039851 -0.032957 -0.099998 -0.000106 -0.000026 15 H 0.002482 -0.023248 0.002656 -0.047574 0.000003 -0.000036 16 H -0.000131 0.001197 0.000121 0.000108 0.000000 -0.000004 7 8 9 10 11 12 1 C -0.044866 -0.045331 0.002436 -0.000355 -0.053680 0.001593 2 C 0.002349 -0.000552 -0.045822 -0.050635 0.006147 -0.000136 3 C 0.384657 0.424058 -0.000108 0.002186 -0.143448 0.000106 4 C -0.000102 0.002609 0.387625 0.418816 -0.015321 -0.000057 5 H -0.002359 0.001693 -0.000044 0.000064 -0.000117 -0.000005 6 H -0.000041 0.000065 -0.002410 0.001705 -0.000060 0.000000 7 H 0.445794 -0.019266 0.000001 -0.000057 -0.000926 -0.000010 8 H -0.019266 0.457604 -0.000063 0.002680 -0.066062 0.000557 9 H 0.000001 -0.000063 0.451963 -0.020758 0.000332 -0.000001 10 H -0.000057 0.002680 -0.020758 0.464741 -0.008684 -0.000138 11 C -0.000926 -0.066062 0.000332 -0.008684 5.585396 0.381616 12 H -0.000010 0.000557 -0.000001 -0.000138 0.381616 0.471701 13 H -0.000572 -0.032654 -0.000012 0.000595 0.422906 -0.022232 14 C 0.000909 -0.017618 0.001408 -0.051095 0.503069 -0.046646 15 H -0.000025 0.000833 0.001111 -0.026763 -0.048596 0.001920 16 H -0.000006 -0.000172 -0.000030 0.000225 -0.048004 -0.002429 13 14 15 16 1 C -0.028054 0.004519 0.002482 -0.000131 2 C 0.001747 -0.039851 -0.023248 0.001197 3 C -0.056489 -0.032957 0.002656 0.000121 4 C 0.001867 -0.099998 -0.047574 0.000108 5 H -0.000143 -0.000106 0.000003 0.000000 6 H -0.000013 -0.000026 -0.000036 -0.000004 7 H -0.000572 0.000909 -0.000025 -0.000006 8 H -0.032654 -0.017618 0.000833 -0.000172 9 H -0.000012 0.001408 0.001111 -0.000030 10 H 0.000595 -0.051095 -0.026763 0.000225 11 C 0.422906 0.503069 -0.048596 -0.048004 12 H -0.022232 -0.046646 0.001920 -0.002429 13 H 0.458892 -0.045823 -0.002171 0.001832 14 C -0.045823 5.505982 0.417887 0.387502 15 H -0.002171 0.417887 0.449711 -0.021388 16 H 0.001832 0.387502 -0.021388 0.472972 Mulliken atomic charges: 1 1 C -0.240004 2 C -0.235796 3 C -0.508095 4 C -0.492151 5 H 0.220896 6 H 0.223004 7 H 0.234519 8 H 0.291619 9 H 0.224371 10 H 0.267473 11 C -0.514568 12 H 0.214161 13 H 0.300324 14 C -0.487156 15 H 0.293196 16 H 0.208208 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019108 2 C -0.012792 3 C 0.018043 4 C -0.000307 11 C -0.000083 14 C 0.014248 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.592904 2 C -0.609401 3 C -0.861800 4 C -0.897933 5 H 0.578348 6 H 0.586420 7 H 0.600267 8 H 0.333899 9 H 0.610210 10 H 0.308739 11 C -0.885790 12 H 0.558512 13 H 0.294801 14 C -0.863685 15 H 0.295950 16 H 0.544367 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014556 2 C -0.022982 3 C 0.072366 4 C 0.021016 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.032477 12 H 0.000000 13 H 0.000000 14 C -0.023367 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.5942 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3461 Y= 0.1349 Z= 0.2050 Tot= 0.4243 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5537 YY= -35.4033 ZZ= -42.6050 XY= -2.0720 XZ= -5.3589 YZ= -1.6028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0330 YY= 4.1174 ZZ= -3.0844 XY= -2.0720 XZ= -5.3589 YZ= -1.6028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4800 YYY= -0.2245 ZZZ= 0.4142 XYY= -0.9829 XXY= 1.6023 XXZ= 0.3254 XZZ= 0.5465 YZZ= 0.2514 YYZ= 0.0867 XYZ= 0.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -410.8813 YYYY= -315.9491 ZZZZ= -86.3605 XXXY= -6.5562 XXXZ= -28.2624 YYYX= -8.9159 YYYZ= -6.7026 ZZZX= -9.0160 ZZZY= -2.6792 XXYY= -121.1884 XXZZ= -88.5894 YYZZ= -75.5387 XXYZ= -3.6755 YYXZ= -7.4390 ZZXY= -0.9676 N-N= 2.289293295461D+02 E-N=-9.958682022537D+02 KE= 2.314571910716D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 60.791 -4.584 72.447 -12.764 -4.275 33.313 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024814708 -0.009175710 -0.017995998 2 6 0.003126171 -0.023994936 -0.016871112 3 6 -0.021708699 -0.005929254 -0.069756172 4 6 0.008609477 -0.020903660 -0.052130503 5 1 0.016659154 0.013395250 0.002090139 6 1 0.008475529 0.019467797 0.001079192 7 1 0.012269969 -0.009979066 0.002731484 8 1 -0.029798387 -0.014956151 -0.043610853 9 1 -0.012912201 0.009574137 0.002902876 10 1 -0.004567855 -0.030187501 -0.030339501 11 6 0.006435380 0.023563613 0.070182162 12 1 0.002625721 -0.014542928 -0.003284607 13 1 0.035481942 0.018131961 0.053119526 14 6 0.014422965 0.003238583 0.063055738 15 1 0.000972216 0.043419123 0.041531891 16 1 -0.015276673 -0.001121256 -0.002704265 ------------------------------------------------------------------- Cartesian Forces: Max 0.070182162 RMS 0.027005884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. NTrRot= -1 NTRed= 52 NAtoms= 16 NSkip= 10 IsLin=F Error in internal coordinate system. Error termination via Lnk1e in C:\G09W\l103.exe at Wed Dec 16 19:04:30 2009. Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 1 Scr= 1