Entering Link 1 = C:\G09W\l1.exe PID= 1184. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 22-Mar-2011 ****************************************** %chk=H:\Chemistry\Year 3\Term 2\Labs\Computational\Module 3\Chair Boat TS\Chair_ TS_B3LYP_OptFreq.chk -------------------------------------------------------- # opt=(calcfc,ts) freq rb3lyp/6-31g(d) geom=connectivity -------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 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=4,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-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; ------------------ Chair TS B3LYP opt ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41247 -0.00164 0.27771 H 1.80411 -0.00215 1.27974 C 0.97846 1.20505 -0.25666 H 1.30322 2.12425 0.19871 H 0.82454 1.27712 -1.31736 C 0.97563 -1.20722 -0.25689 H 0.82132 -1.27867 -1.3176 H 1.29821 -2.1273 0.19823 C -1.41251 0.0016 -0.27767 H -1.80428 0.00201 -1.27965 C -0.97849 -1.20506 0.25686 H -1.30333 -2.12433 -0.19832 H -0.82424 -1.27697 1.31755 C -0.97558 1.20725 0.25666 H -0.82128 1.27891 1.31733 H -1.29817 2.12724 -0.19866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0203 calculate D2E/DX2 analytically ! ! R7 R(3,15) 2.3921 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.457 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.4571 calculate D2E/DX2 analytically ! ! R10 R(5,14) 2.3922 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R13 R(6,11) 2.0205 calculate D2E/DX2 analytically ! ! R14 R(6,12) 2.4573 calculate D2E/DX2 analytically ! ! R15 R(6,13) 2.3923 calculate D2E/DX2 analytically ! ! R16 R(7,11) 2.3924 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.4571 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1897 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1941 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4973 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0088 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.871 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8512 calculate D2E/DX2 analytically ! ! A7 A(1,3,15) 90.5024 calculate D2E/DX2 analytically ! ! A8 A(1,3,16) 127.3297 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 113.8167 calculate D2E/DX2 analytically ! ! A10 A(4,3,15) 85.5398 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 87.0789 calculate D2E/DX2 analytically ! ! A12 A(5,3,15) 122.6727 calculate D2E/DX2 analytically ! ! A13 A(5,3,16) 82.2621 calculate D2E/DX2 analytically ! ! A14 A(15,3,16) 43.5919 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 118.8711 calculate D2E/DX2 analytically ! ! A16 A(1,6,8) 119.0133 calculate D2E/DX2 analytically ! ! A17 A(1,6,11) 101.8492 calculate D2E/DX2 analytically ! ! A18 A(1,6,12) 127.3245 calculate D2E/DX2 analytically ! ! A19 A(1,6,13) 90.494 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 113.8185 calculate D2E/DX2 analytically ! ! A21 A(7,6,12) 82.2698 calculate D2E/DX2 analytically ! ! A22 A(7,6,13) 122.6708 calculate D2E/DX2 analytically ! ! A23 A(8,6,12) 87.0659 calculate D2E/DX2 analytically ! ! A24 A(8,6,13) 85.5404 calculate D2E/DX2 analytically ! ! A25 A(12,6,13) 43.5874 calculate D2E/DX2 analytically ! ! A26 A(10,9,11) 118.1923 calculate D2E/DX2 analytically ! ! A27 A(10,9,14) 118.1905 calculate D2E/DX2 analytically ! ! A28 A(11,9,14) 120.4992 calculate D2E/DX2 analytically ! ! A29 A(6,11,9) 101.8433 calculate D2E/DX2 analytically ! ! A30 A(7,11,8) 43.588 calculate D2E/DX2 analytically ! ! A31 A(7,11,9) 90.4892 calculate D2E/DX2 analytically ! ! A32 A(7,11,12) 85.551 calculate D2E/DX2 analytically ! ! A33 A(7,11,13) 122.6639 calculate D2E/DX2 analytically ! ! A34 A(8,11,9) 127.3215 calculate D2E/DX2 analytically ! ! A35 A(8,11,12) 87.0746 calculate D2E/DX2 analytically ! ! A36 A(8,11,13) 82.2637 calculate D2E/DX2 analytically ! ! A37 A(9,11,12) 119.01 calculate D2E/DX2 analytically ! ! A38 A(9,11,13) 118.8744 calculate D2E/DX2 analytically ! ! A39 A(12,11,13) 113.8189 calculate D2E/DX2 analytically ! ! A40 A(3,14,9) 101.8599 calculate D2E/DX2 analytically ! ! A41 A(4,14,5) 43.5889 calculate D2E/DX2 analytically ! ! A42 A(4,14,9) 127.3372 calculate D2E/DX2 analytically ! ! A43 A(4,14,15) 82.2512 calculate D2E/DX2 analytically ! ! A44 A(4,14,16) 87.0754 calculate D2E/DX2 analytically ! ! A45 A(5,14,9) 90.5123 calculate D2E/DX2 analytically ! ! A46 A(5,14,15) 122.6581 calculate D2E/DX2 analytically ! ! A47 A(5,14,16) 85.5379 calculate D2E/DX2 analytically ! ! A48 A(9,14,15) 118.8707 calculate D2E/DX2 analytically ! ! A49 A(9,14,16) 119.0105 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 113.8191 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0883 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.498 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -91.2235 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,15) -67.0895 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,16) -92.3743 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,4) 177.7704 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,5) -35.82 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,14) 68.4585 calculate D2E/DX2 analytically ! ! D9 D(6,1,3,15) 92.5925 calculate D2E/DX2 analytically ! ! D10 D(6,1,3,16) 67.3078 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -164.5125 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -18.0905 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,11) 91.2108 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,12) 92.3522 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,13) 67.0833 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) 35.8063 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) -177.7716 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,11) -68.4703 calculate D2E/DX2 analytically ! ! D19 D(3,1,6,12) -67.3289 calculate D2E/DX2 analytically ! ! D20 D(3,1,6,13) -92.5979 calculate D2E/DX2 analytically ! ! D21 D(1,3,14,9) -54.9675 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.9885 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,6) 91.2235 calculate D2E/DX2 analytically ! ! D24 D(10,9,11,7) 67.0974 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,8) 92.3641 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,12) -18.0859 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,13) -164.5088 calculate D2E/DX2 analytically ! ! D28 D(14,9,11,6) -68.4604 calculate D2E/DX2 analytically ! ! D29 D(14,9,11,7) -92.5865 calculate D2E/DX2 analytically ! ! D30 D(14,9,11,8) -67.3198 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,12) -177.7698 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,13) 35.8074 calculate D2E/DX2 analytically ! ! D33 D(10,9,14,3) -91.2279 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,4) -92.3805 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,5) -67.0961 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,15) 164.5023 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,16) 18.085 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,3) 68.4563 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,4) 67.3037 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,5) 92.588 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -35.8135 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 177.7692 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 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 1.412474 -0.001637 0.277711 2 1 0 1.804107 -0.002149 1.279745 3 6 0 0.978464 1.205049 -0.256658 4 1 0 1.303222 2.124248 0.198708 5 1 0 0.824539 1.277119 -1.317360 6 6 0 0.975631 -1.207218 -0.256892 7 1 0 0.821322 -1.278665 -1.317597 8 1 0 1.298206 -2.127304 0.198233 9 6 0 -1.412510 0.001597 -0.277672 10 1 0 -1.804283 0.002011 -1.279652 11 6 0 -0.978493 -1.205058 0.256856 12 1 0 -1.303326 -2.124326 -0.198324 13 1 0 -0.824243 -1.276971 1.317549 14 6 0 -0.975581 1.207249 0.256660 15 1 0 -0.821275 1.278911 1.317334 16 1 0 -1.298173 2.127236 -0.198661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389247 2.121214 0.000000 4 H 2.130156 2.437434 1.075989 0.000000 5 H 2.127236 3.056310 1.074232 1.801451 0.000000 6 C 1.389265 2.121277 2.412268 3.378394 2.705429 7 H 2.127267 3.056393 2.705387 3.756491 2.555786 8 H 2.130219 2.437599 3.378422 4.251554 3.756524 9 C 2.879061 3.573819 2.676844 3.479624 2.777102 10 H 3.573922 4.423913 3.199608 4.043021 2.921990 11 C 2.676822 3.199399 3.146743 4.036568 3.448229 12 H 3.479653 4.042828 4.036670 5.000210 4.165318 13 H 2.776805 2.921442 3.447943 4.164877 4.023010 14 C 2.676687 3.199376 2.020344 2.457068 2.392248 15 H 2.776734 2.921499 2.392063 2.545467 3.106496 16 H 3.479459 4.042784 2.457003 2.631571 2.545603 6 7 8 9 10 6 C 0.000000 7 H 1.074249 0.000000 8 H 1.075989 1.801484 0.000000 9 C 2.676729 2.776782 3.479466 0.000000 10 H 3.199405 2.921536 4.042718 1.075848 0.000000 11 C 2.020530 2.392416 2.457098 1.389283 2.121274 12 H 2.457267 2.545985 2.631584 2.130202 2.437527 13 H 2.392337 3.106748 2.545727 2.127328 3.056424 14 C 3.146524 3.447740 4.036429 1.389250 2.121226 15 H 3.447882 4.022708 4.164959 2.127237 3.056324 16 H 4.036354 4.164665 4.999981 2.130178 2.437472 11 12 13 14 15 11 C 0.000000 12 H 1.075992 0.000000 13 H 1.074260 1.801500 0.000000 14 C 2.412309 3.378434 2.705502 0.000000 15 H 2.705445 3.756542 2.555884 1.074233 0.000000 16 H 3.378443 4.251564 3.756611 1.075991 1.801479 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 1.412474 -0.001637 0.277711 2 1 0 1.804107 -0.002149 1.279745 3 6 0 0.978464 1.205049 -0.256658 4 1 0 1.303222 2.124248 0.198708 5 1 0 0.824539 1.277119 -1.317360 6 6 0 0.975631 -1.207218 -0.256892 7 1 0 0.821322 -1.278665 -1.317597 8 1 0 1.298206 -2.127304 0.198233 9 6 0 -1.412510 0.001597 -0.277672 10 1 0 -1.804283 0.002011 -1.279652 11 6 0 -0.978493 -1.205058 0.256856 12 1 0 -1.303326 -2.124326 -0.198324 13 1 0 -0.824243 -1.276971 1.317549 14 6 0 -0.975581 1.207249 0.256660 15 1 0 -0.821275 1.278911 1.317334 16 1 0 -1.298173 2.127236 -0.198661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908339 4.0337372 2.4717241 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7615287259 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19751046. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554468240 A.U. after 13 cycles Convg = 0.4775D-08 -V/T = 2.0088 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19461484. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.34D-01 2.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 2.31D-02 5.88D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 1.21D-04 3.30D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.62D-07 9.10D-05. 15 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.23D-10 2.08D-06. Inverted reduced A of dimension 195 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18064 -10.18063 -10.18063 -10.18062 -10.16428 Alpha occ. eigenvalues -- -10.16427 -0.80947 -0.75412 -0.69866 -0.63358 Alpha occ. eigenvalues -- -0.55681 -0.54560 -0.47460 -0.45426 -0.43561 Alpha occ. eigenvalues -- -0.40536 -0.37428 -0.36277 -0.35923 -0.35146 Alpha occ. eigenvalues -- -0.33795 -0.25144 -0.19863 Alpha virt. eigenvalues -- 0.00315 0.05041 0.11106 0.11487 0.13350 Alpha virt. eigenvalues -- 0.14413 0.15286 0.15850 0.19325 0.19533 Alpha virt. eigenvalues -- 0.20365 0.20557 0.22948 0.31507 0.32009 Alpha virt. eigenvalues -- 0.36211 0.36530 0.50414 0.50717 0.51346 Alpha virt. eigenvalues -- 0.52545 0.57458 0.57527 0.60769 0.63210 Alpha virt. eigenvalues -- 0.63415 0.65707 0.67288 0.73333 0.75329 Alpha virt. eigenvalues -- 0.80035 0.81749 0.82564 0.85339 0.87109 Alpha virt. eigenvalues -- 0.87621 0.88490 0.91303 0.95033 0.95385 Alpha virt. eigenvalues -- 0.96035 0.97171 0.99106 1.07667 1.17180 Alpha virt. eigenvalues -- 1.18927 1.22743 1.23589 1.38003 1.39787 Alpha virt. eigenvalues -- 1.41909 1.54300 1.56241 1.56333 1.73332 Alpha virt. eigenvalues -- 1.74435 1.74774 1.79714 1.81804 1.90158 Alpha virt. eigenvalues -- 1.99387 2.02593 2.04831 2.07417 2.08755 Alpha virt. eigenvalues -- 2.10251 2.24496 2.27066 2.27314 2.27765 Alpha virt. eigenvalues -- 2.30199 2.31001 2.33056 2.50892 2.54261 Alpha virt. eigenvalues -- 2.60301 2.60514 2.77897 2.81351 2.86798 Alpha virt. eigenvalues -- 2.89754 4.17402 4.27041 4.28241 4.41853 Alpha virt. eigenvalues -- 4.42269 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786324 0.379948 0.566665 -0.028272 -0.033453 0.566705 2 H 0.379948 0.617826 -0.054918 -0.007557 0.005999 -0.054910 3 C 0.566665 -0.054918 5.088281 0.362205 0.377039 -0.046241 4 H -0.028272 -0.007557 0.362205 0.574630 -0.042442 0.005825 5 H -0.033453 0.005999 0.377039 -0.042442 0.571799 -0.009279 6 C 0.566705 -0.054910 -0.046241 0.005825 -0.009279 5.088282 7 H -0.033456 0.005998 -0.009278 -0.000096 0.005324 0.377035 8 H -0.028269 -0.007554 0.005825 -0.000231 -0.000096 0.362201 9 C -0.052445 -0.000374 -0.038319 0.001938 -0.006979 -0.038320 10 H -0.000374 0.000027 -0.001122 -0.000045 0.001550 -0.001124 11 C -0.038313 -0.001125 -0.023392 0.000595 -0.000205 0.137327 12 H 0.001937 -0.000045 0.000595 -0.000002 -0.000044 -0.008698 13 H -0.006980 0.001552 -0.000205 -0.000044 0.000080 -0.020629 14 C -0.038336 -0.001123 0.137384 -0.008709 -0.020631 -0.023402 15 H -0.006983 0.001552 -0.020640 -0.002028 0.002260 -0.000205 16 H 0.001938 -0.000045 -0.008709 -0.000773 -0.002028 0.000595 7 8 9 10 11 12 1 C -0.033456 -0.028269 -0.052445 -0.000374 -0.038313 0.001937 2 H 0.005998 -0.007554 -0.000374 0.000027 -0.001125 -0.000045 3 C -0.009278 0.005825 -0.038319 -0.001122 -0.023392 0.000595 4 H -0.000096 -0.000231 0.001938 -0.000045 0.000595 -0.000002 5 H 0.005324 -0.000096 -0.006979 0.001550 -0.000205 -0.000044 6 C 0.377035 0.362201 -0.038320 -0.001124 0.137327 -0.008698 7 H 0.571801 -0.042441 -0.006978 0.001552 -0.020624 -0.002024 8 H -0.042441 0.574618 0.001937 -0.000045 -0.008706 -0.000774 9 C -0.006978 0.001937 4.786312 0.379946 0.566684 -0.028269 10 H 0.001552 -0.000045 0.379946 0.617824 -0.054909 -0.007555 11 C -0.020624 -0.008706 0.566684 -0.054909 5.088288 0.362200 12 H -0.002024 -0.000774 -0.028269 -0.007555 0.362200 0.574615 13 H 0.002258 -0.002026 -0.033452 0.005998 0.377036 -0.042442 14 C -0.000205 0.000595 0.566680 -0.054916 -0.046238 0.005825 15 H 0.000080 -0.000044 -0.033456 0.005999 -0.009277 -0.000096 16 H -0.000045 -0.000002 -0.028270 -0.007557 0.005825 -0.000231 13 14 15 16 1 C -0.006980 -0.038336 -0.006983 0.001938 2 H 0.001552 -0.001123 0.001552 -0.000045 3 C -0.000205 0.137384 -0.020640 -0.008709 4 H -0.000044 -0.008709 -0.002028 -0.000773 5 H 0.000080 -0.020631 0.002260 -0.002028 6 C -0.020629 -0.023402 -0.000205 0.000595 7 H 0.002258 -0.000205 0.000080 -0.000045 8 H -0.002026 0.000595 -0.000044 -0.000002 9 C -0.033452 0.566680 -0.033456 -0.028270 10 H 0.005998 -0.054916 0.005999 -0.007557 11 C 0.377036 -0.046238 -0.009277 0.005825 12 H -0.042442 0.005825 -0.000096 -0.000231 13 H 0.571800 -0.009276 0.005323 -0.000096 14 C -0.009276 5.088278 0.377041 0.362205 15 H 0.005323 0.377041 0.571809 -0.042439 16 H -0.000096 0.362205 -0.042439 0.574624 Mulliken atomic charges: 1 1 C -0.036637 2 H 0.114749 3 C -0.335171 4 H 0.145007 5 H 0.151105 6 C -0.335164 7 H 0.151097 8 H 0.145012 9 C -0.036635 10 H 0.114751 11 C -0.335167 12 H 0.145009 13 H 0.151103 14 C -0.335172 15 H 0.151105 16 H 0.145008 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078112 3 C -0.039059 6 C -0.039055 9 C 0.078117 11 C -0.039055 14 C -0.039059 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.409454 2 H 0.421604 3 C -0.870133 4 H 0.496881 5 H 0.367202 6 C -0.870134 7 H 0.367158 8 H 0.496881 9 C -0.409495 10 H 0.421630 11 C -0.870100 12 H 0.496914 13 H 0.367161 14 C -0.870125 15 H 0.367141 16 H 0.496869 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012150 2 H 0.000000 3 C -0.006049 4 H 0.000000 5 H 0.000000 6 C -0.006096 7 H 0.000000 8 H 0.000000 9 C 0.012135 10 H 0.000000 11 C -0.006025 12 H 0.000000 13 H 0.000000 14 C -0.006115 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 567.5768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2011 YY= -35.4640 ZZ= -36.1375 XY= 0.0084 XZ= 1.7057 YZ= -0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2669 YY= 2.4702 ZZ= 1.7967 XY= 0.0084 XZ= 1.7057 YZ= -0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -0.0011 ZZZ= -0.0001 XYY= 0.0000 XXY= -0.0004 XXZ= -0.0012 XZZ= 0.0007 YZZ= 0.0005 YYZ= 0.0000 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7114 YYYY= -312.4085 ZZZZ= -90.7568 XXXY= 0.0539 XXXZ= 10.3611 YYYX= 0.0161 YYYZ= -0.0130 ZZZX= 1.5167 ZZZY= -0.0024 XXYY= -110.9274 XXZZ= -72.9734 YYZZ= -69.1448 XXYZ= -0.0039 YYXZ= 3.5253 ZZXY= 0.0021 N-N= 2.317615287259D+02 E-N=-1.005918454205D+03 KE= 2.325128745710D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.981 0.002 120.964 11.611 -0.014 77.544 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 0.009026584 -0.000040746 -0.004129773 2 1 0.002585572 -0.000010079 0.009832501 3 6 -0.005842604 0.002180851 0.004173868 4 1 0.003748328 0.008017075 0.002750877 5 1 -0.000703846 0.001047217 -0.009251476 6 6 -0.005822993 -0.002147624 0.004189505 7 1 -0.000707911 -0.001042860 -0.009236466 8 1 0.003735781 -0.008022781 0.002748321 9 6 -0.009020556 -0.000021763 0.004134925 10 1 -0.002585956 -0.000001642 -0.009831342 11 6 0.005825805 -0.002139605 -0.004190639 12 1 -0.003746627 -0.008014827 -0.002748286 13 1 0.000699276 -0.001042778 0.009228479 14 6 0.005846712 0.002168740 -0.004174100 15 1 0.000697368 0.001048181 0.009249937 16 1 -0.003734932 0.008022641 -0.002746332 ------------------------------------------------------------------- Cartesian Forces: Max 0.009832501 RMS 0.005243852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012689010 RMS 0.003467282 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01879 0.00441 0.00598 0.00601 0.00682 Eigenvalues --- 0.01413 0.01467 0.01659 0.01742 0.01866 Eigenvalues --- 0.02006 0.02194 0.02230 0.02262 0.02427 Eigenvalues --- 0.04111 0.05685 0.06678 0.07346 0.07743 Eigenvalues --- 0.08721 0.08823 0.09133 0.09298 0.11268 Eigenvalues --- 0.11503 0.11997 0.13908 0.28115 0.28271 Eigenvalues --- 0.30286 0.31165 0.31406 0.32054 0.32928 Eigenvalues --- 0.35683 0.37421 0.37710 0.38086 0.42276 Eigenvalues --- 0.49326 0.52024 Eigenvectors required to have negative eigenvalues: R13 R6 R14 R9 R8 1 0.35928 -0.35927 0.22685 -0.22683 -0.22681 R17 R16 R15 R10 R7 1 0.22680 0.13754 0.13752 -0.13749 -0.13744 RFO step: Lambda0=3.487279937D-09 Lambda=-4.42353096D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01405935 RMS(Int)= 0.00039130 Iteration 2 RMS(Cart)= 0.00022355 RMS(Int)= 0.00021706 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00021706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.01011 0.00000 0.02602 0.02602 2.05908 R2 2.62530 0.01269 0.00000 0.02804 0.02804 2.65333 R3 2.62533 0.01264 0.00000 0.02800 0.02799 2.65332 R4 2.03332 0.00668 0.00000 0.02390 0.02397 2.05729 R5 2.03000 0.00793 0.00000 0.02476 0.02477 2.05477 R6 3.81790 -0.00205 0.00000 -0.04097 -0.04114 3.77676 R7 4.52034 0.00097 0.00000 -0.00371 -0.00364 4.51670 R8 4.64306 0.00272 0.00000 0.01613 0.01610 4.65916 R9 4.64319 0.00272 0.00000 0.01604 0.01601 4.65920 R10 4.52069 0.00097 0.00000 -0.00392 -0.00386 4.51684 R11 2.03004 0.00792 0.00000 0.02473 0.02474 2.05478 R12 2.03332 0.00667 0.00000 0.02390 0.02397 2.05729 R13 3.81825 -0.00205 0.00000 -0.04131 -0.04148 3.77677 R14 4.64356 0.00272 0.00000 0.01573 0.01570 4.65926 R15 4.52086 0.00096 0.00000 -0.00408 -0.00402 4.51684 R16 4.52101 0.00096 0.00000 -0.00424 -0.00417 4.51684 R17 4.64324 0.00272 0.00000 0.01595 0.01592 4.65916 R18 2.03306 0.01011 0.00000 0.02602 0.02602 2.05908 R19 2.62536 0.01264 0.00000 0.02797 0.02797 2.65334 R20 2.62530 0.01268 0.00000 0.02802 0.02802 2.65332 R21 2.03333 0.00667 0.00000 0.02390 0.02397 2.05730 R22 2.03006 0.00791 0.00000 0.02471 0.02472 2.05478 R23 2.03001 0.00792 0.00000 0.02475 0.02477 2.05477 R24 2.03333 0.00667 0.00000 0.02390 0.02396 2.05729 A1 2.06280 -0.00005 0.00000 -0.00564 -0.00592 2.05688 A2 2.06288 -0.00006 0.00000 -0.00572 -0.00600 2.05687 A3 2.10308 -0.00007 0.00000 -0.00401 -0.00457 2.09851 A4 2.07710 0.00102 0.00000 -0.00601 -0.00657 2.07053 A5 2.07469 -0.00018 0.00000 -0.00958 -0.01002 2.06467 A6 1.77764 0.00063 0.00000 0.01940 0.01943 1.79707 A7 1.57956 -0.00021 0.00000 0.01899 0.01908 1.59865 A8 2.22232 0.00189 0.00000 0.02119 0.02108 2.24340 A9 1.98648 -0.00099 0.00000 -0.01519 -0.01573 1.97074 A10 1.49295 -0.00022 0.00000 0.01850 0.01852 1.51147 A11 1.51981 -0.00122 0.00000 0.01838 0.01830 1.53811 A12 2.14104 0.00100 0.00000 0.01648 0.01640 2.15744 A13 1.43574 -0.00102 0.00000 0.00938 0.00950 1.44525 A14 0.76082 0.00228 0.00000 0.00439 0.00417 0.76499 A15 2.07469 -0.00018 0.00000 -0.00956 -0.01001 2.06469 A16 2.07717 0.00102 0.00000 -0.00606 -0.00663 2.07055 A17 1.77760 0.00063 0.00000 0.01941 0.01944 1.79705 A18 2.22223 0.00190 0.00000 0.02124 0.02113 2.24337 A19 1.57942 -0.00021 0.00000 0.01905 0.01914 1.59856 A20 1.98651 -0.00098 0.00000 -0.01522 -0.01576 1.97075 A21 1.43588 -0.00102 0.00000 0.00930 0.00942 1.44530 A22 2.14101 0.00099 0.00000 0.01650 0.01642 2.15743 A23 1.51959 -0.00122 0.00000 0.01854 0.01845 1.53804 A24 1.49296 -0.00021 0.00000 0.01853 0.01855 1.51151 A25 0.76074 0.00228 0.00000 0.00444 0.00423 0.76497 A26 2.06284 -0.00006 0.00000 -0.00568 -0.00596 2.05688 A27 2.06281 -0.00005 0.00000 -0.00566 -0.00595 2.05687 A28 2.10311 -0.00006 0.00000 -0.00403 -0.00459 2.09852 A29 1.77750 0.00063 0.00000 0.01951 0.01955 1.79705 A30 0.76075 0.00228 0.00000 0.00444 0.00423 0.76498 A31 1.57933 -0.00021 0.00000 0.01914 0.01923 1.59857 A32 1.49315 -0.00022 0.00000 0.01840 0.01842 1.51157 A33 2.14089 0.00100 0.00000 0.01662 0.01654 2.15743 A34 2.22218 0.00190 0.00000 0.02131 0.02120 2.24338 A35 1.51974 -0.00122 0.00000 0.01843 0.01835 1.53809 A36 1.43577 -0.00102 0.00000 0.00940 0.00952 1.44529 A37 2.07712 0.00102 0.00000 -0.00602 -0.00658 2.07053 A38 2.07475 -0.00018 0.00000 -0.00963 -0.01008 2.06467 A39 1.98651 -0.00099 0.00000 -0.01523 -0.01578 1.97074 A40 1.77779 0.00062 0.00000 0.01927 0.01931 1.79710 A41 0.76077 0.00229 0.00000 0.00442 0.00421 0.76498 A42 2.22245 0.00189 0.00000 0.02108 0.02097 2.24342 A43 1.43555 -0.00102 0.00000 0.00950 0.00962 1.44517 A44 1.51975 -0.00122 0.00000 0.01842 0.01834 1.53809 A45 1.57974 -0.00022 0.00000 0.01884 0.01893 1.59867 A46 2.14079 0.00100 0.00000 0.01664 0.01656 2.15735 A47 1.49292 -0.00022 0.00000 0.01853 0.01855 1.51147 A48 2.07469 -0.00018 0.00000 -0.00955 -0.00999 2.06469 A49 2.07712 0.00102 0.00000 -0.00602 -0.00658 2.07054 A50 1.98652 -0.00099 0.00000 -0.01523 -0.01577 1.97075 D1 0.31570 0.00068 0.00000 0.05233 0.05217 0.36787 D2 2.87103 0.00010 0.00000 -0.00903 -0.00881 2.86222 D3 -1.59215 -0.00063 0.00000 0.01316 0.01309 -1.57906 D4 -1.17093 0.00109 0.00000 0.02039 0.02040 -1.15053 D5 -1.61224 -0.00015 0.00000 0.01171 0.01166 -1.60058 D6 3.10268 0.00012 0.00000 0.00294 0.00281 3.10549 D7 -0.62518 -0.00047 0.00000 -0.05842 -0.05817 -0.68334 D8 1.19483 -0.00120 0.00000 -0.03622 -0.03627 1.15856 D9 1.61604 0.00052 0.00000 -0.02900 -0.02896 1.58709 D10 1.17474 -0.00072 0.00000 -0.03767 -0.03770 1.13704 D11 -2.87128 -0.00009 0.00000 0.00919 0.00897 -2.86231 D12 -0.31574 -0.00068 0.00000 -0.05232 -0.05216 -0.36790 D13 1.59193 0.00064 0.00000 -0.01302 -0.01294 1.57898 D14 1.61185 0.00016 0.00000 -0.01149 -0.01143 1.60042 D15 1.17082 -0.00108 0.00000 -0.02030 -0.02032 1.15051 D16 0.62494 0.00047 0.00000 0.05856 0.05831 0.68325 D17 -3.10270 -0.00011 0.00000 -0.00295 -0.00282 -3.10552 D18 -1.19503 0.00120 0.00000 0.03635 0.03640 -1.15863 D19 -1.17511 0.00072 0.00000 0.03789 0.03792 -1.13720 D20 -1.61614 -0.00051 0.00000 0.02907 0.02902 -1.58711 D21 -0.95936 0.00044 0.00000 0.01113 0.01136 -0.94800 D22 0.95973 -0.00043 0.00000 -0.01134 -0.01158 0.94815 D23 1.59215 0.00064 0.00000 -0.01317 -0.01309 1.57906 D24 1.17107 -0.00108 0.00000 -0.02048 -0.02049 1.15058 D25 1.61206 0.00015 0.00000 -0.01161 -0.01156 1.60050 D26 -0.31566 -0.00068 0.00000 -0.05240 -0.05224 -0.36789 D27 -2.87122 -0.00009 0.00000 0.00920 0.00897 -2.86224 D28 -1.19486 0.00120 0.00000 0.03622 0.03627 -1.15859 D29 -1.61594 -0.00052 0.00000 0.02891 0.02887 -1.58707 D30 -1.17495 0.00072 0.00000 0.03778 0.03781 -1.13715 D31 -3.10267 -0.00012 0.00000 -0.00301 -0.00288 -3.10554 D32 0.62496 0.00047 0.00000 0.05858 0.05834 0.68329 D33 -1.59223 -0.00063 0.00000 0.01318 0.01311 -1.57912 D34 -1.61234 -0.00015 0.00000 0.01175 0.01169 -1.60065 D35 -1.17105 0.00109 0.00000 0.02042 0.02044 -1.15061 D36 2.87111 0.00009 0.00000 -0.00910 -0.00888 2.86223 D37 0.31564 0.00068 0.00000 0.05232 0.05216 0.36780 D38 1.19479 -0.00120 0.00000 -0.03621 -0.03626 1.15853 D39 1.17467 -0.00072 0.00000 -0.03764 -0.03767 1.13700 D40 1.61597 0.00052 0.00000 -0.02897 -0.02893 1.58704 D41 -0.62506 -0.00047 0.00000 -0.05849 -0.05825 -0.68331 D42 3.10266 0.00012 0.00000 0.00293 0.00279 3.10545 Item Value Threshold Converged? Maximum Force 0.012689 0.000450 NO RMS Force 0.003467 0.000300 NO Maximum Displacement 0.037393 0.001800 NO RMS Displacement 0.013956 0.001200 NO Predicted change in Energy=-2.359423D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428869 -0.001678 0.275335 2 1 0 1.818226 -0.002188 1.293014 3 6 0 0.968839 1.216300 -0.250354 4 1 0 1.318726 2.143950 0.199373 5 1 0 0.829204 1.293539 -1.325921 6 6 0 0.965986 -1.218518 -0.250475 7 1 0 0.826082 -1.295308 -1.326040 8 1 0 1.313706 -2.147042 0.199126 9 6 0 -1.428869 0.001658 -0.275324 10 1 0 -1.818291 0.002107 -1.292977 11 6 0 -0.968808 -1.216290 0.250417 12 1 0 -1.318740 -2.143972 -0.199209 13 1 0 -0.829084 -1.293454 1.325981 14 6 0 -0.965985 1.218538 0.250390 15 1 0 -0.826090 1.295426 1.325947 16 1 0 -1.313692 2.147023 -0.199304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089618 0.000000 3 C 1.404083 2.141998 0.000000 4 H 2.149796 2.459972 1.088673 0.000000 5 H 2.145043 3.084784 1.087340 1.813657 0.000000 6 C 1.404079 2.141992 2.434820 3.410716 2.736005 7 H 2.145049 3.084793 2.735993 3.794480 2.588849 8 H 2.149804 2.459985 3.410724 4.290995 3.794484 9 C 2.910310 3.606012 2.687933 3.516253 2.805638 10 H 3.606060 4.462244 3.213942 4.081112 2.945864 11 C 2.687891 3.213815 3.150039 4.065296 3.466545 12 H 3.516244 4.080995 4.065349 5.049888 4.207093 13 H 2.805511 2.945624 3.466442 4.206908 4.058945 14 C 2.687914 3.213887 1.998573 2.465541 2.390207 15 H 2.805549 2.945725 2.390137 2.566982 3.126085 16 H 3.516226 4.081058 2.465522 2.662438 2.567042 6 7 8 9 10 6 C 0.000000 7 H 1.087340 0.000000 8 H 1.088673 1.813659 0.000000 9 C 2.687895 2.805518 3.516210 0.000000 10 H 3.213866 2.945690 4.081008 1.089618 0.000000 11 C 1.998581 2.390208 2.465522 1.404086 2.142004 12 H 2.465576 2.567147 2.662415 2.149802 2.459987 13 H 2.390210 3.126147 2.567092 2.145049 3.084794 14 C 3.150020 3.466419 4.065311 1.404078 2.141988 15 H 3.466491 4.058893 4.207023 2.145052 3.084785 16 H 4.065270 4.206877 5.049848 2.149799 2.459961 11 12 13 14 15 11 C 0.000000 12 H 1.088674 0.000000 13 H 1.087343 1.813656 0.000000 14 C 2.434830 3.410726 2.736009 0.000000 15 H 2.736028 3.794505 2.588882 1.087338 0.000000 16 H 3.410729 4.290999 3.794499 1.088673 1.813660 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 1.430314 -0.000258 0.267706 2 1 0 1.825098 -0.000365 1.283292 3 6 0 0.966275 1.217255 -0.255533 4 1 0 1.317636 2.145259 0.192310 5 1 0 0.820825 1.294337 -1.330341 6 6 0 0.965840 -1.217565 -0.255613 7 1 0 0.820274 -1.294511 -1.330415 8 1 0 1.316877 -2.145736 0.192136 9 6 0 -1.430325 0.000231 -0.267692 10 1 0 -1.825173 0.000277 -1.283252 11 6 0 -0.966254 -1.217251 0.255600 12 1 0 -1.317660 -2.145287 -0.192142 13 1 0 -0.820714 -1.294258 1.330403 14 6 0 -0.965850 1.217579 0.255531 15 1 0 -0.820292 1.294624 1.330325 16 1 0 -1.316874 2.145711 -0.192311 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5166753 4.0180260 2.4439252 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1921112514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. 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=19751055. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556885762 A.U. after 11 cycles Convg = 0.7361D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 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 0.001917714 -0.000000644 -0.001128856 2 1 -0.000224189 0.000000103 0.000634041 3 6 -0.001441117 0.000241512 0.000844399 4 1 0.000336581 0.000417445 0.000117347 5 1 0.000146006 0.000069808 -0.000495976 6 6 -0.001446123 -0.000242652 0.000847432 7 1 0.000147621 -0.000069832 -0.000495544 8 1 0.000337443 -0.000417844 0.000117488 9 6 -0.001918011 -0.000000619 0.001128393 10 1 0.000225322 -0.000001326 -0.000634481 11 6 0.001440928 -0.000238979 -0.000845780 12 1 -0.000335527 -0.000417146 -0.000118579 13 1 -0.000146685 -0.000069638 0.000493882 14 6 0.001447869 0.000242469 -0.000844553 15 1 -0.000149789 0.000069735 0.000497266 16 1 -0.000338045 0.000417609 -0.000116478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918011 RMS 0.000715001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000820385 RMS 0.000227104 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01878 0.00468 0.00598 0.00601 0.00684 Eigenvalues --- 0.01413 0.01467 0.01658 0.01741 0.01964 Eigenvalues --- 0.02004 0.02193 0.02229 0.02261 0.02435 Eigenvalues --- 0.04111 0.05687 0.06674 0.07341 0.07737 Eigenvalues --- 0.08714 0.08819 0.09130 0.09294 0.11262 Eigenvalues --- 0.11483 0.11976 0.13899 0.28113 0.28269 Eigenvalues --- 0.30284 0.30960 0.31401 0.32049 0.32923 Eigenvalues --- 0.35662 0.37415 0.37709 0.38027 0.42271 Eigenvalues --- 0.49325 0.51685 Eigenvectors required to have negative eigenvalues: R6 R13 R14 R9 R8 1 0.36175 -0.36172 -0.22707 0.22704 0.22703 R17 R16 R15 R10 R7 1 -0.22701 -0.13781 -0.13779 0.13778 0.13774 RFO step: Lambda0=1.947792622D-12 Lambda=-1.63528507D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00519112 RMS(Int)= 0.00008296 Iteration 2 RMS(Cart)= 0.00005317 RMS(Int)= 0.00005503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05908 0.00051 0.00000 0.00187 0.00187 2.06095 R2 2.65333 0.00082 0.00000 0.00529 0.00529 2.65862 R3 2.65332 0.00082 0.00000 0.00529 0.00529 2.65862 R4 2.05729 0.00040 0.00000 0.00222 0.00222 2.05951 R5 2.05477 0.00042 0.00000 0.00225 0.00224 2.05701 R6 3.77676 -0.00031 0.00000 -0.04731 -0.04733 3.72943 R7 4.51670 0.00002 0.00000 -0.02453 -0.02452 4.49218 R8 4.65916 0.00011 0.00000 -0.02992 -0.02992 4.62924 R9 4.65920 0.00011 0.00000 -0.02998 -0.02997 4.62922 R10 4.51684 0.00002 0.00000 -0.02467 -0.02466 4.49218 R11 2.05478 0.00042 0.00000 0.00225 0.00224 2.05701 R12 2.05729 0.00040 0.00000 0.00222 0.00222 2.05951 R13 3.77677 -0.00031 0.00000 -0.04734 -0.04735 3.72942 R14 4.65926 0.00011 0.00000 -0.03005 -0.03005 4.62922 R15 4.51684 0.00002 0.00000 -0.02468 -0.02467 4.49217 R16 4.51684 0.00002 0.00000 -0.02466 -0.02465 4.49219 R17 4.65916 0.00011 0.00000 -0.02993 -0.02993 4.62923 R18 2.05908 0.00051 0.00000 0.00187 0.00187 2.06095 R19 2.65334 0.00082 0.00000 0.00528 0.00528 2.65862 R20 2.65332 0.00082 0.00000 0.00530 0.00530 2.65862 R21 2.05730 0.00040 0.00000 0.00222 0.00221 2.05951 R22 2.05478 0.00042 0.00000 0.00224 0.00223 2.05701 R23 2.05477 0.00042 0.00000 0.00225 0.00224 2.05701 R24 2.05729 0.00040 0.00000 0.00222 0.00222 2.05951 A1 2.05688 -0.00005 0.00000 -0.00301 -0.00312 2.05376 A2 2.05687 -0.00005 0.00000 -0.00301 -0.00311 2.05376 A3 2.09851 0.00002 0.00000 -0.00403 -0.00420 2.09430 A4 2.07053 0.00002 0.00000 -0.00545 -0.00554 2.06498 A5 2.06467 -0.00007 0.00000 -0.00478 -0.00492 2.05975 A6 1.79707 0.00009 0.00000 0.00978 0.00979 1.80687 A7 1.59865 0.00006 0.00000 0.00980 0.00984 1.60848 A8 2.24340 0.00016 0.00000 0.01259 0.01261 2.25601 A9 1.97074 -0.00008 0.00000 -0.00599 -0.00612 1.96462 A10 1.51147 0.00004 0.00000 0.00329 0.00328 1.51475 A11 1.53811 0.00002 0.00000 0.00579 0.00579 1.54390 A12 2.15744 0.00013 0.00000 0.01171 0.01170 2.16915 A13 1.44525 0.00000 0.00000 0.00574 0.00574 1.45099 A14 0.76499 0.00013 0.00000 0.00410 0.00408 0.76907 A15 2.06469 -0.00007 0.00000 -0.00479 -0.00494 2.05975 A16 2.07055 0.00002 0.00000 -0.00547 -0.00556 2.06498 A17 1.79705 0.00009 0.00000 0.00979 0.00981 1.80686 A18 2.24337 0.00016 0.00000 0.01262 0.01264 2.25600 A19 1.59856 0.00006 0.00000 0.00986 0.00990 1.60846 A20 1.97075 -0.00008 0.00000 -0.00599 -0.00613 1.96462 A21 1.44530 0.00000 0.00000 0.00571 0.00571 1.45101 A22 2.15743 0.00013 0.00000 0.01174 0.01173 2.16916 A23 1.53804 0.00002 0.00000 0.00586 0.00586 1.54390 A24 1.51151 0.00004 0.00000 0.00326 0.00326 1.51477 A25 0.76497 0.00013 0.00000 0.00412 0.00410 0.76907 A26 2.05688 -0.00005 0.00000 -0.00302 -0.00312 2.05376 A27 2.05687 -0.00005 0.00000 -0.00300 -0.00311 2.05376 A28 2.09852 0.00002 0.00000 -0.00404 -0.00421 2.09430 A29 1.79705 0.00009 0.00000 0.00980 0.00982 1.80687 A30 0.76498 0.00013 0.00000 0.00411 0.00409 0.76907 A31 1.59857 0.00006 0.00000 0.00986 0.00990 1.60847 A32 1.51157 0.00004 0.00000 0.00320 0.00320 1.51477 A33 2.15743 0.00013 0.00000 0.01173 0.01172 2.16915 A34 2.24338 0.00016 0.00000 0.01261 0.01263 2.25601 A35 1.53809 0.00001 0.00000 0.00581 0.00580 1.54389 A36 1.44529 0.00000 0.00000 0.00570 0.00571 1.45100 A37 2.07053 0.00002 0.00000 -0.00545 -0.00555 2.06499 A38 2.06467 -0.00007 0.00000 -0.00478 -0.00492 2.05975 A39 1.97074 -0.00008 0.00000 -0.00598 -0.00612 1.96462 A40 1.79710 0.00008 0.00000 0.00975 0.00976 1.80686 A41 0.76498 0.00013 0.00000 0.00411 0.00409 0.76907 A42 2.24342 0.00016 0.00000 0.01256 0.01259 2.25601 A43 1.44517 0.00000 0.00000 0.00582 0.00582 1.45099 A44 1.53809 0.00002 0.00000 0.00582 0.00581 1.54391 A45 1.59867 0.00006 0.00000 0.00976 0.00980 1.60848 A46 2.15735 0.00013 0.00000 0.01181 0.01180 2.16915 A47 1.51147 0.00004 0.00000 0.00330 0.00329 1.51476 A48 2.06469 -0.00007 0.00000 -0.00480 -0.00494 2.05975 A49 2.07054 0.00002 0.00000 -0.00546 -0.00556 2.06498 A50 1.97075 -0.00008 0.00000 -0.00600 -0.00613 1.96462 D1 0.36787 0.00022 0.00000 0.02312 0.02308 0.39095 D2 2.86222 -0.00003 0.00000 -0.00524 -0.00520 2.85702 D3 -1.57906 0.00004 0.00000 0.01047 0.01047 -1.56859 D4 -1.15053 0.00014 0.00000 0.01404 0.01406 -1.13647 D5 -1.60058 0.00003 0.00000 0.00827 0.00823 -1.59235 D6 3.10549 -0.00001 0.00000 -0.00484 -0.00486 3.10063 D7 -0.68334 -0.00025 0.00000 -0.03320 -0.03315 -0.71649 D8 1.15856 -0.00018 0.00000 -0.01750 -0.01747 1.14109 D9 1.58709 -0.00008 0.00000 -0.01393 -0.01388 1.57320 D10 1.13704 -0.00019 0.00000 -0.01970 -0.01971 1.11733 D11 -2.86231 0.00003 0.00000 0.00532 0.00529 -2.85702 D12 -0.36790 -0.00022 0.00000 -0.02311 -0.02306 -0.39096 D13 1.57898 -0.00004 0.00000 -0.01041 -0.01041 1.56858 D14 1.60042 -0.00003 0.00000 -0.00814 -0.00810 1.59232 D15 1.15051 -0.00014 0.00000 -0.01402 -0.01404 1.13647 D16 0.68325 0.00025 0.00000 0.03329 0.03323 0.71649 D17 -3.10552 0.00001 0.00000 0.00486 0.00488 -3.10064 D18 -1.15863 0.00018 0.00000 0.01756 0.01754 -1.14110 D19 -1.13720 0.00019 0.00000 0.01983 0.01984 -1.11736 D20 -1.58711 0.00008 0.00000 0.01395 0.01390 -1.57321 D21 -0.94800 0.00010 0.00000 0.00419 0.00421 -0.94379 D22 0.94815 -0.00010 0.00000 -0.00432 -0.00434 0.94382 D23 1.57906 -0.00004 0.00000 -0.01047 -0.01047 1.56858 D24 1.15058 -0.00014 0.00000 -0.01408 -0.01410 1.13648 D25 1.60050 -0.00003 0.00000 -0.00821 -0.00817 1.59233 D26 -0.36789 -0.00022 0.00000 -0.02310 -0.02306 -0.39096 D27 -2.86224 0.00003 0.00000 0.00526 0.00522 -2.85702 D28 -1.15859 0.00018 0.00000 0.01752 0.01749 -1.14110 D29 -1.58707 0.00008 0.00000 0.01391 0.01387 -1.57321 D30 -1.13715 0.00019 0.00000 0.01978 0.01980 -1.11735 D31 -3.10554 0.00001 0.00000 0.00489 0.00491 -3.10064 D32 0.68329 0.00025 0.00000 0.03325 0.03319 0.71648 D33 -1.57912 0.00004 0.00000 0.01052 0.01052 -1.56860 D34 -1.60065 0.00003 0.00000 0.00832 0.00829 -1.59236 D35 -1.15061 0.00014 0.00000 0.01410 0.01413 -1.13649 D36 2.86223 -0.00003 0.00000 -0.00525 -0.00522 2.85700 D37 0.36780 0.00022 0.00000 0.02319 0.02314 0.39094 D38 1.15853 -0.00018 0.00000 -0.01747 -0.01745 1.14108 D39 1.13700 -0.00019 0.00000 -0.01967 -0.01968 1.11732 D40 1.58704 -0.00008 0.00000 -0.01389 -0.01385 1.57319 D41 -0.68331 -0.00025 0.00000 -0.03325 -0.03319 -0.71650 D42 3.10545 0.00000 0.00000 -0.00481 -0.00483 3.10063 Item Value Threshold Converged? Maximum Force 0.000820 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.023050 0.001800 NO RMS Displacement 0.005188 0.001200 NO Predicted change in Energy=-8.384265D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429715 -0.001677 0.271860 2 1 0 1.814382 -0.002151 1.292378 3 6 0 0.956645 1.217252 -0.247496 4 1 0 1.314323 2.143849 0.201110 5 1 0 0.826955 1.297829 -1.325260 6 6 0 0.953793 -1.219470 -0.247556 7 1 0 0.823910 -1.299688 -1.325322 8 1 0 1.309309 -2.146923 0.201000 9 6 0 -1.429706 0.001683 -0.271860 10 1 0 -1.814383 0.002145 -1.292374 11 6 0 -0.956628 -1.217240 0.247505 12 1 0 -1.314310 -2.143843 -0.201086 13 1 0 -0.826925 -1.297806 1.325267 14 6 0 -0.953788 1.219484 0.247540 15 1 0 -0.823912 1.299720 1.325307 16 1 0 -1.309302 2.146929 -0.201033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090608 0.000000 3 C 1.406881 2.143331 0.000000 4 H 2.149792 2.458910 1.089846 0.000000 5 H 2.145421 3.084961 1.088525 1.811928 0.000000 6 C 1.406881 2.143333 2.436723 3.412213 2.741227 7 H 2.145419 3.084962 2.741225 3.798480 2.597519 8 H 2.149790 2.458913 3.412212 4.290775 3.798480 9 C 2.910658 3.601522 2.678222 3.513157 2.807519 10 H 3.601529 4.455210 3.201070 4.075069 2.942200 11 C 2.678212 3.201046 3.135664 4.056635 3.461261 12 H 3.513150 4.075045 4.056642 5.045372 4.206410 13 H 2.807497 2.942160 3.461245 4.206383 4.061764 14 C 2.678229 3.201069 1.973530 2.449680 2.377158 15 H 2.807529 2.942201 2.377161 2.558988 3.122638 16 H 3.513168 4.075073 2.449689 2.654267 2.558994 6 7 8 9 10 6 C 0.000000 7 H 1.088524 0.000000 8 H 1.089846 1.811927 0.000000 9 C 2.678222 2.807514 3.513162 0.000000 10 H 3.201060 2.942184 4.075060 1.090608 0.000000 11 C 1.973525 2.377162 2.449682 1.406881 2.143332 12 H 2.449677 2.559002 2.654253 2.149792 2.458912 13 H 2.377155 3.122641 2.558998 2.145421 3.084962 14 C 3.135678 3.461262 4.056657 1.406881 2.143332 15 H 3.461279 4.061783 4.206429 2.145420 3.084961 16 H 4.056650 4.206399 5.045386 2.149790 2.458908 11 12 13 14 15 11 C 0.000000 12 H 1.089846 0.000000 13 H 1.088525 1.811927 0.000000 14 C 2.436725 3.412215 2.741229 0.000000 15 H 2.741233 3.798486 2.597527 1.088525 0.000000 16 H 3.412213 4.290775 3.798484 1.089845 1.811927 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 1.431634 0.000193 0.261545 2 1 0 1.823650 0.000244 1.279262 3 6 0 0.953237 1.218492 -0.254401 4 1 0 1.312928 2.145565 0.191604 5 1 0 0.815673 1.298877 -1.331202 6 6 0 0.953573 -1.218231 -0.254412 7 1 0 0.816027 -1.298642 -1.331213 8 1 0 1.313527 -2.145209 0.191579 9 6 0 -1.431635 -0.000199 -0.261542 10 1 0 -1.823661 -0.000261 -1.279255 11 6 0 -0.953230 -1.218491 0.254412 12 1 0 -1.312925 -2.145570 -0.191578 13 1 0 -0.815653 -1.298864 1.331212 14 6 0 -0.953578 1.218235 0.254399 15 1 0 -0.816039 1.298663 1.331200 16 1 0 -1.313530 2.145205 -0.191609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152701 4.0593083 2.4558637 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5236234234 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. 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=19751055. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556980290 A.U. after 11 cycles Convg = 0.1851D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 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 0.000262431 0.000001340 -0.000010662 2 1 -0.000079246 -0.000000084 -0.000041752 3 6 -0.000210658 0.000179646 0.000076985 4 1 -0.000012571 -0.000023261 -0.000017639 5 1 0.000016295 0.000007925 0.000023159 6 6 -0.000212432 -0.000179474 0.000077601 7 1 0.000016184 -0.000008027 0.000022828 8 1 -0.000012905 0.000023024 -0.000017405 9 6 -0.000262675 0.000000103 0.000010396 10 1 0.000079484 -0.000000132 0.000041592 11 6 0.000211231 -0.000179946 -0.000076975 12 1 0.000012487 0.000023315 0.000017506 13 1 -0.000016517 -0.000007927 -0.000023173 14 6 0.000212102 0.000178538 -0.000076602 15 1 -0.000016056 0.000007953 -0.000023273 16 1 0.000012846 -0.000022994 0.000017414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262675 RMS 0.000101367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163920 RMS 0.000035914 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01878 0.00403 0.00598 0.00601 0.00684 Eigenvalues --- 0.01413 0.01467 0.01657 0.01741 0.01951 Eigenvalues --- 0.02003 0.02192 0.02229 0.02260 0.02433 Eigenvalues --- 0.04110 0.05684 0.06669 0.07334 0.07729 Eigenvalues --- 0.08704 0.08813 0.09124 0.09288 0.11253 Eigenvalues --- 0.11453 0.11946 0.13885 0.28108 0.28265 Eigenvalues --- 0.30281 0.30961 0.31395 0.32043 0.32918 Eigenvalues --- 0.35653 0.37406 0.37709 0.38024 0.42267 Eigenvalues --- 0.49324 0.51599 Eigenvectors required to have negative eigenvalues: R13 R6 R14 R9 R17 1 -0.36238 0.36236 -0.22697 0.22692 -0.22692 R8 R16 R15 R10 R7 1 0.22690 -0.13817 -0.13815 0.13811 0.13808 RFO step: Lambda0=3.819897523D-12 Lambda=-5.65124280D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139392 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R2 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R3 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R4 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R5 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R6 3.72943 -0.00004 0.00000 -0.01138 -0.01138 3.71805 R7 4.49218 -0.00002 0.00000 -0.00680 -0.00679 4.48539 R8 4.62924 -0.00003 0.00000 -0.00847 -0.00847 4.62077 R9 4.62922 -0.00003 0.00000 -0.00846 -0.00846 4.62076 R10 4.49218 -0.00002 0.00000 -0.00680 -0.00680 4.48538 R11 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R12 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R13 3.72942 -0.00004 0.00000 -0.01137 -0.01137 3.71805 R14 4.62922 -0.00003 0.00000 -0.00846 -0.00846 4.62076 R15 4.49217 -0.00002 0.00000 -0.00679 -0.00679 4.48538 R16 4.49219 -0.00002 0.00000 -0.00680 -0.00680 4.48539 R17 4.62923 -0.00003 0.00000 -0.00846 -0.00846 4.62077 R18 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R19 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R20 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R21 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R22 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R23 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R24 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 A1 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05312 A2 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05313 A3 2.09430 0.00004 0.00000 -0.00075 -0.00076 2.09354 A4 2.06498 0.00001 0.00000 -0.00107 -0.00107 2.06391 A5 2.05975 -0.00001 0.00000 -0.00087 -0.00088 2.05887 A6 1.80687 0.00000 0.00000 0.00191 0.00191 1.80878 A7 1.60848 0.00001 0.00000 0.00196 0.00196 1.61044 A8 2.25601 0.00000 0.00000 0.00267 0.00267 2.25869 A9 1.96462 -0.00002 0.00000 -0.00121 -0.00122 1.96340 A10 1.51475 0.00000 0.00000 0.00016 0.00016 1.51492 A11 1.54390 0.00001 0.00000 0.00085 0.00085 1.54475 A12 2.16915 0.00001 0.00000 0.00245 0.00245 2.17160 A13 1.45099 0.00001 0.00000 0.00093 0.00093 1.45192 A14 0.76907 0.00000 0.00000 0.00108 0.00108 0.77014 A15 2.05975 -0.00001 0.00000 -0.00088 -0.00088 2.05887 A16 2.06498 0.00001 0.00000 -0.00107 -0.00107 2.06391 A17 1.80686 0.00000 0.00000 0.00192 0.00192 1.80878 A18 2.25600 0.00000 0.00000 0.00268 0.00268 2.25869 A19 1.60846 0.00001 0.00000 0.00198 0.00198 1.61044 A20 1.96462 -0.00002 0.00000 -0.00121 -0.00122 1.96340 A21 1.45101 0.00001 0.00000 0.00092 0.00091 1.45192 A22 2.16916 0.00001 0.00000 0.00244 0.00244 2.17160 A23 1.54390 0.00001 0.00000 0.00085 0.00085 1.54475 A24 1.51477 0.00000 0.00000 0.00015 0.00015 1.51492 A25 0.76907 0.00000 0.00000 0.00108 0.00108 0.77015 A26 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05312 A27 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05313 A28 2.09430 0.00004 0.00000 -0.00076 -0.00076 2.09354 A29 1.80687 0.00000 0.00000 0.00191 0.00191 1.80878 A30 0.76907 0.00000 0.00000 0.00108 0.00108 0.77014 A31 1.60847 0.00001 0.00000 0.00197 0.00197 1.61044 A32 1.51477 0.00000 0.00000 0.00015 0.00015 1.51492 A33 2.16915 0.00001 0.00000 0.00245 0.00245 2.17160 A34 2.25601 0.00000 0.00000 0.00267 0.00267 2.25869 A35 1.54389 0.00001 0.00000 0.00086 0.00085 1.54475 A36 1.45100 0.00001 0.00000 0.00092 0.00092 1.45192 A37 2.06499 0.00001 0.00000 -0.00107 -0.00107 2.06391 A38 2.05975 -0.00001 0.00000 -0.00087 -0.00088 2.05887 A39 1.96462 -0.00002 0.00000 -0.00121 -0.00122 1.96340 A40 1.80686 0.00000 0.00000 0.00192 0.00192 1.80878 A41 0.76907 0.00000 0.00000 0.00108 0.00108 0.77015 A42 2.25601 0.00000 0.00000 0.00268 0.00268 2.25869 A43 1.45099 0.00001 0.00000 0.00093 0.00093 1.45192 A44 1.54391 0.00001 0.00000 0.00084 0.00084 1.54475 A45 1.60848 0.00001 0.00000 0.00196 0.00197 1.61044 A46 2.16915 0.00001 0.00000 0.00245 0.00245 2.17160 A47 1.51476 0.00000 0.00000 0.00016 0.00016 1.51492 A48 2.05975 -0.00001 0.00000 -0.00088 -0.00088 2.05887 A49 2.06498 0.00001 0.00000 -0.00107 -0.00107 2.06391 A50 1.96462 -0.00002 0.00000 -0.00121 -0.00122 1.96340 D1 0.39095 0.00003 0.00000 0.00389 0.00388 0.39484 D2 2.85702 0.00000 0.00000 -0.00139 -0.00138 2.85563 D3 -1.56859 0.00001 0.00000 0.00178 0.00178 -1.56681 D4 -1.13647 0.00002 0.00000 0.00266 0.00267 -1.13381 D5 -1.59235 0.00000 0.00000 0.00121 0.00121 -1.59114 D6 3.10063 0.00000 0.00000 -0.00135 -0.00135 3.09928 D7 -0.71649 -0.00003 0.00000 -0.00662 -0.00662 -0.72311 D8 1.14109 -0.00001 0.00000 -0.00345 -0.00345 1.13764 D9 1.57320 -0.00001 0.00000 -0.00257 -0.00257 1.57064 D10 1.11733 -0.00003 0.00000 -0.00402 -0.00402 1.11331 D11 -2.85702 0.00000 0.00000 0.00139 0.00139 -2.85563 D12 -0.39096 -0.00003 0.00000 -0.00388 -0.00388 -0.39484 D13 1.56858 -0.00001 0.00000 -0.00177 -0.00177 1.56681 D14 1.59232 0.00000 0.00000 -0.00118 -0.00118 1.59114 D15 1.13647 -0.00002 0.00000 -0.00266 -0.00266 1.13380 D16 0.71649 0.00003 0.00000 0.00663 0.00662 0.72311 D17 -3.10064 0.00000 0.00000 0.00135 0.00135 -3.09929 D18 -1.14110 0.00001 0.00000 0.00346 0.00346 -1.13764 D19 -1.11736 0.00003 0.00000 0.00405 0.00405 -1.11331 D20 -1.57321 0.00001 0.00000 0.00257 0.00257 -1.57064 D21 -0.94379 0.00004 0.00000 0.00093 0.00093 -0.94285 D22 0.94382 -0.00004 0.00000 -0.00096 -0.00096 0.94285 D23 1.56858 -0.00001 0.00000 -0.00178 -0.00178 1.56681 D24 1.13648 -0.00002 0.00000 -0.00267 -0.00267 1.13381 D25 1.59233 0.00000 0.00000 -0.00119 -0.00119 1.59114 D26 -0.39096 -0.00003 0.00000 -0.00388 -0.00388 -0.39484 D27 -2.85702 0.00000 0.00000 0.00139 0.00139 -2.85563 D28 -1.14110 0.00001 0.00000 0.00346 0.00346 -1.13764 D29 -1.57321 0.00001 0.00000 0.00257 0.00257 -1.57064 D30 -1.11735 0.00003 0.00000 0.00405 0.00405 -1.11331 D31 -3.10064 0.00000 0.00000 0.00136 0.00136 -3.09928 D32 0.71648 0.00003 0.00000 0.00663 0.00662 0.72311 D33 -1.56860 0.00001 0.00000 0.00179 0.00179 -1.56681 D34 -1.59236 0.00000 0.00000 0.00122 0.00122 -1.59114 D35 -1.13649 0.00002 0.00000 0.00268 0.00268 -1.13380 D36 2.85700 0.00000 0.00000 -0.00137 -0.00137 2.85563 D37 0.39094 0.00003 0.00000 0.00390 0.00390 0.39484 D38 1.14108 -0.00001 0.00000 -0.00344 -0.00344 1.13764 D39 1.11732 -0.00003 0.00000 -0.00401 -0.00401 1.11331 D40 1.57319 -0.00001 0.00000 -0.00256 -0.00255 1.57064 D41 -0.71650 -0.00003 0.00000 -0.00661 -0.00661 -0.72311 D42 3.10063 0.00000 0.00000 -0.00134 -0.00134 3.09929 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005561 0.001800 NO RMS Displacement 0.001394 0.001200 NO Predicted change in Energy=-2.825565D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429354 -0.001671 0.271203 2 1 0 1.813282 -0.002138 1.291926 3 6 0 0.953707 1.217521 -0.246844 4 1 0 1.312607 2.143727 0.201684 5 1 0 0.826003 1.298953 -1.324843 6 6 0 0.950855 -1.219727 -0.246889 7 1 0 0.822964 -1.300819 -1.324891 8 1 0 1.307590 -2.146786 0.201602 9 6 0 -1.429344 0.001682 -0.271205 10 1 0 -1.813272 0.002149 -1.291928 11 6 0 -0.953698 -1.217509 0.246841 12 1 0 -1.312597 -2.143715 -0.201687 13 1 0 -0.825993 -1.298942 1.324840 14 6 0 -0.950845 1.219739 0.246886 15 1 0 -0.822955 1.300830 1.324889 16 1 0 -1.307581 2.146798 -0.201605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407494 2.143419 0.000000 4 H 2.149696 2.458462 1.089882 0.000000 5 H 2.145464 3.084645 1.088587 1.811273 0.000000 6 C 1.407494 2.143421 2.437249 3.412463 2.742503 7 H 2.145463 3.084645 2.742501 3.799352 2.599773 8 H 2.149696 2.458464 3.412462 4.290516 3.799353 9 C 2.909703 3.599724 2.675405 3.511449 2.807072 10 H 3.599724 4.452888 3.197734 4.072880 2.940842 11 C 2.675405 3.197734 3.132297 4.054144 3.459784 12 H 3.511449 4.072880 4.054144 5.043467 4.205598 13 H 2.807072 2.940842 3.459784 4.205598 4.061892 14 C 2.675403 3.197731 1.967509 2.445202 2.373561 15 H 2.807073 2.940843 2.373565 2.555913 3.120920 16 H 3.511449 4.072879 2.445205 2.651044 2.555911 6 7 8 9 10 6 C 0.000000 7 H 1.088587 0.000000 8 H 1.089882 1.811272 0.000000 9 C 2.675403 2.807072 3.511449 0.000000 10 H 3.197731 2.940842 4.072878 1.090539 0.000000 11 C 1.967510 2.373565 2.445205 1.407494 2.143419 12 H 2.445202 2.555912 2.651044 2.149696 2.458462 13 H 2.373561 3.120920 2.555911 2.145464 3.084645 14 C 3.132294 3.459782 4.054143 1.407495 2.143421 15 H 3.459782 4.061891 4.205598 2.145463 3.084645 16 H 4.054142 4.205598 5.043467 2.149696 2.458464 11 12 13 14 15 11 C 0.000000 12 H 1.089882 0.000000 13 H 1.088587 1.811273 0.000000 14 C 2.437249 3.412463 2.742503 0.000000 15 H 2.742501 3.799352 2.599774 1.088587 0.000000 16 H 3.412462 4.290516 3.799353 1.089882 1.811272 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 1.431399 -0.000032 0.260172 2 1 0 1.823188 -0.000039 1.277903 3 6 0 0.950373 1.218604 -0.254202 4 1 0 1.311658 2.145229 0.191535 5 1 0 0.814264 1.299870 -1.331185 6 6 0 0.950317 -1.218645 -0.254202 7 1 0 0.814209 -1.299904 -1.331185 8 1 0 1.311564 -2.145287 0.191533 9 6 0 -1.431399 0.000031 -0.260172 10 1 0 -1.823188 0.000039 -1.277903 11 6 0 -0.950373 -1.218604 0.254202 12 1 0 -1.311658 -2.145229 -0.191535 13 1 0 -0.814264 -1.299870 1.331185 14 6 0 -0.950316 1.218646 0.254202 15 1 0 -0.814209 1.299904 1.331186 16 1 0 -1.311564 2.145287 -0.191533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148380 4.0709611 2.4592884 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6289489289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19751055. SCF Done: E(RB3LYP) = -234.556983028 A.U. after 7 cycles Convg = 0.8420D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 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 0.000012356 -0.000000306 0.000037413 2 1 -0.000004330 -0.000000103 -0.000008161 3 6 -0.000001124 0.000029527 -0.000011386 4 1 -0.000001046 -0.000005086 0.000000323 5 1 0.000004496 -0.000000092 0.000003634 6 6 -0.000000032 -0.000028974 -0.000011622 7 1 0.000004165 -0.000000012 0.000003784 8 1 -0.000001283 0.000005090 0.000000423 9 6 -0.000012358 0.000000302 -0.000037402 10 1 0.000004333 0.000000116 0.000008154 11 6 0.000001067 -0.000029534 0.000011382 12 1 0.000001048 0.000005130 -0.000000297 13 1 -0.000004499 0.000000107 -0.000003631 14 6 0.000000088 0.000028865 0.000011694 15 1 -0.000004145 0.000000013 -0.000003858 16 1 0.000001266 -0.000005043 -0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037413 RMS 0.000012471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027170 RMS 0.000005387 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01878 0.00414 0.00598 0.00601 0.00684 Eigenvalues --- 0.01413 0.01467 0.01657 0.01741 0.01951 Eigenvalues --- 0.02003 0.02192 0.02229 0.02260 0.02432 Eigenvalues --- 0.04110 0.05682 0.06668 0.07333 0.07728 Eigenvalues --- 0.08702 0.08811 0.09123 0.09287 0.11251 Eigenvalues --- 0.11446 0.11939 0.13882 0.28107 0.28264 Eigenvalues --- 0.30280 0.30957 0.31393 0.32042 0.32917 Eigenvalues --- 0.35651 0.37404 0.37709 0.38020 0.42266 Eigenvalues --- 0.49324 0.51614 Eigenvectors required to have negative eigenvalues: R13 R6 R14 R9 R17 1 -0.36248 0.36247 -0.22693 0.22688 -0.22688 R8 R16 R15 R10 R7 1 0.22686 -0.13824 -0.13822 0.13819 0.13816 RFO step: Lambda0=1.030946162D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R2 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R3 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R4 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R5 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R6 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R7 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R8 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R9 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R10 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R11 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R12 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R13 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R14 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R15 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R16 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R17 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R18 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R19 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R20 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R21 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R22 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R23 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R24 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 A1 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A2 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A3 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A4 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A7 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A8 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A9 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A10 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A11 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A12 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A13 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A14 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A15 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A16 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 A17 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A18 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A19 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A22 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A23 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A24 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A25 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A26 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A27 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A28 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A29 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A30 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A31 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A32 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A33 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A34 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A35 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A36 1.45192 0.00000 0.00000 0.00001 0.00001 1.45192 A37 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A38 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A39 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A40 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A41 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A43 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A44 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A45 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A46 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A47 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A48 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A49 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39476 D2 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85560 D3 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56687 D4 -1.13381 0.00000 0.00000 -0.00008 -0.00008 -1.13389 D5 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D6 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D7 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72302 D8 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D9 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D10 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D11 -2.85563 0.00000 0.00000 0.00003 0.00003 -2.85560 D12 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 D13 1.56681 0.00000 0.00000 0.00007 0.00007 1.56687 D14 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D15 1.13380 0.00000 0.00000 0.00009 0.00009 1.13389 D16 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72302 D17 -3.09929 0.00000 0.00000 -0.00004 -0.00004 -3.09933 D18 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D19 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D20 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D21 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94286 D22 0.94285 0.00000 0.00000 0.00001 0.00001 0.94286 D23 1.56681 0.00000 0.00000 0.00007 0.00007 1.56687 D24 1.13381 0.00000 0.00000 0.00008 0.00008 1.13389 D25 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D26 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 D27 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85560 D28 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D29 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D30 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D31 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D32 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72302 D33 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56687 D34 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D35 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13389 D36 2.85563 0.00000 0.00000 -0.00003 -0.00003 2.85560 D37 0.39484 0.00000 0.00000 -0.00009 -0.00009 0.39476 D38 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D39 1.11331 0.00000 0.00000 0.00006 0.00006 1.11336 D40 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D41 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72302 D42 3.09929 0.00000 0.00000 0.00004 0.00004 3.09933 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000108 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-4.859478D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9675 -DE/DX = 0.0 ! ! R7 R(3,15) 2.3736 -DE/DX = 0.0 ! ! R8 R(3,16) 2.4452 -DE/DX = 0.0 ! ! R9 R(4,14) 2.4452 -DE/DX = 0.0 ! ! R10 R(5,14) 2.3736 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R13 R(6,11) 1.9675 -DE/DX = 0.0 ! ! R14 R(6,12) 2.4452 -DE/DX = 0.0 ! ! R15 R(6,13) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,11) 2.3736 -DE/DX = 0.0 ! ! R17 R(8,11) 2.4452 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R19 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R20 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R21 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R22 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6354 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6355 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.951 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2534 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9646 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6352 -DE/DX = 0.0 ! ! A7 A(1,3,15) 92.2714 -DE/DX = 0.0 ! ! A8 A(1,3,16) 129.4131 -DE/DX = 0.0 ! ! A9 A(4,3,5) 112.4945 -DE/DX = 0.0 ! ! A10 A(4,3,15) 86.7983 -DE/DX = 0.0 ! ! A11 A(4,3,16) 88.5074 -DE/DX = 0.0 ! ! A12 A(5,3,15) 124.4235 -DE/DX = 0.0 ! ! A13 A(5,3,16) 83.1889 -DE/DX = 0.0 ! ! A14 A(15,3,16) 44.126 -DE/DX = 0.0 ! ! A15 A(1,6,7) 117.9644 -DE/DX = 0.0 ! ! A16 A(1,6,8) 118.2534 -DE/DX = 0.0 ! ! A17 A(1,6,11) 103.6353 -DE/DX = 0.0 ! ! A18 A(1,6,12) 129.4133 -DE/DX = 0.0 ! ! A19 A(1,6,13) 92.2715 -DE/DX = 0.0 ! ! A20 A(7,6,8) 112.4944 -DE/DX = 0.0 ! ! A21 A(7,6,12) 83.1891 -DE/DX = 0.0 ! ! A22 A(7,6,13) 124.4238 -DE/DX = 0.0 ! ! A23 A(8,6,12) 88.5075 -DE/DX = 0.0 ! ! A24 A(8,6,13) 86.7984 -DE/DX = 0.0 ! ! A25 A(12,6,13) 44.1261 -DE/DX = 0.0 ! ! A26 A(10,9,11) 117.6353 -DE/DX = 0.0 ! ! A27 A(10,9,14) 117.6355 -DE/DX = 0.0 ! ! A28 A(11,9,14) 119.951 -DE/DX = 0.0 ! ! A29 A(6,11,9) 103.6352 -DE/DX = 0.0 ! ! A30 A(7,11,8) 44.126 -DE/DX = 0.0 ! ! A31 A(7,11,9) 92.2714 -DE/DX = 0.0 ! ! A32 A(7,11,12) 86.7982 -DE/DX = 0.0 ! ! A33 A(7,11,13) 124.4235 -DE/DX = 0.0 ! ! A34 A(8,11,9) 129.4131 -DE/DX = 0.0 ! ! A35 A(8,11,12) 88.5074 -DE/DX = 0.0 ! ! A36 A(8,11,13) 83.1889 -DE/DX = 0.0 ! ! A37 A(9,11,12) 118.2534 -DE/DX = 0.0 ! ! A38 A(9,11,13) 117.9646 -DE/DX = 0.0 ! ! A39 A(12,11,13) 112.4945 -DE/DX = 0.0 ! ! A40 A(3,14,9) 103.6353 -DE/DX = 0.0 ! ! A41 A(4,14,5) 44.1261 -DE/DX = 0.0 ! ! A42 A(4,14,9) 129.4133 -DE/DX = 0.0 ! ! A43 A(4,14,15) 83.1891 -DE/DX = 0.0 ! ! A44 A(4,14,16) 88.5075 -DE/DX = 0.0 ! ! A45 A(5,14,9) 92.2715 -DE/DX = 0.0 ! ! A46 A(5,14,15) 124.4238 -DE/DX = 0.0 ! ! A47 A(5,14,16) 86.7984 -DE/DX = 0.0 ! ! A48 A(9,14,15) 117.9644 -DE/DX = 0.0 ! ! A49 A(9,14,16) 118.2534 -DE/DX = 0.0 ! ! A50 A(15,14,16) 112.4944 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.6225 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6158 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -89.7715 -DE/DX = 0.0 ! ! D4 D(2,1,3,15) -64.9623 -DE/DX = 0.0 ! ! D5 D(2,1,3,16) -91.1655 -DE/DX = 0.0 ! ! D6 D(6,1,3,4) 177.5757 -DE/DX = 0.0 ! ! D7 D(6,1,3,5) -41.431 -DE/DX = 0.0 ! ! D8 D(6,1,3,14) 65.1818 -DE/DX = 0.0 ! ! D9 D(6,1,3,15) 89.9909 -DE/DX = 0.0 ! ! D10 D(6,1,3,16) 63.7877 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -163.6156 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -22.6228 -DE/DX = 0.0 ! ! D13 D(2,1,6,11) 89.7714 -DE/DX = 0.0 ! ! D14 D(2,1,6,12) 91.1655 -DE/DX = 0.0 ! ! D15 D(2,1,6,13) 64.9622 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) 41.4312 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) -177.576 -DE/DX = 0.0 ! ! D18 D(3,1,6,11) -65.1818 -DE/DX = 0.0 ! ! D19 D(3,1,6,12) -63.7877 -DE/DX = 0.0 ! ! D20 D(3,1,6,13) -89.9911 -DE/DX = 0.0 ! ! D21 D(1,3,14,9) -54.0216 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.0216 -DE/DX = 0.0 ! ! D23 D(10,9,11,6) 89.7715 -DE/DX = 0.0 ! ! D24 D(10,9,11,7) 64.9623 -DE/DX = 0.0 ! ! D25 D(10,9,11,8) 91.1655 -DE/DX = 0.0 ! ! D26 D(10,9,11,12) -22.6225 -DE/DX = 0.0 ! ! D27 D(10,9,11,13) -163.6158 -DE/DX = 0.0 ! ! D28 D(14,9,11,6) -65.1817 -DE/DX = 0.0 ! ! D29 D(14,9,11,7) -89.9909 -DE/DX = 0.0 ! ! D30 D(14,9,11,8) -63.7877 -DE/DX = 0.0 ! ! D31 D(14,9,11,12) -177.5757 -DE/DX = 0.0 ! ! D32 D(14,9,11,13) 41.431 -DE/DX = 0.0 ! ! D33 D(10,9,14,3) -89.7714 -DE/DX = 0.0 ! ! D34 D(10,9,14,4) -91.1655 -DE/DX = 0.0 ! ! D35 D(10,9,14,5) -64.9622 -DE/DX = 0.0 ! ! D36 D(10,9,14,15) 163.6156 -DE/DX = 0.0 ! ! D37 D(10,9,14,16) 22.6228 -DE/DX = 0.0 ! ! D38 D(11,9,14,3) 65.1818 -DE/DX = 0.0 ! ! D39 D(11,9,14,4) 63.7877 -DE/DX = 0.0 ! ! D40 D(11,9,14,5) 89.991 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -41.4312 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.576 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429354 -0.001671 0.271203 2 1 0 1.813282 -0.002138 1.291926 3 6 0 0.953707 1.217521 -0.246844 4 1 0 1.312607 2.143727 0.201684 5 1 0 0.826003 1.298953 -1.324843 6 6 0 0.950855 -1.219727 -0.246889 7 1 0 0.822964 -1.300819 -1.324891 8 1 0 1.307590 -2.146786 0.201602 9 6 0 -1.429344 0.001682 -0.271205 10 1 0 -1.813272 0.002149 -1.291928 11 6 0 -0.953698 -1.217509 0.246841 12 1 0 -1.312597 -2.143715 -0.201687 13 1 0 -0.825993 -1.298942 1.324840 14 6 0 -0.950845 1.219739 0.246886 15 1 0 -0.822955 1.300830 1.324889 16 1 0 -1.307581 2.146798 -0.201605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407494 2.143419 0.000000 4 H 2.149696 2.458462 1.089882 0.000000 5 H 2.145464 3.084645 1.088587 1.811273 0.000000 6 C 1.407494 2.143421 2.437249 3.412463 2.742503 7 H 2.145463 3.084645 2.742501 3.799352 2.599773 8 H 2.149696 2.458464 3.412462 4.290516 3.799353 9 C 2.909703 3.599724 2.675405 3.511449 2.807072 10 H 3.599724 4.452888 3.197734 4.072880 2.940842 11 C 2.675405 3.197734 3.132297 4.054144 3.459784 12 H 3.511449 4.072880 4.054144 5.043467 4.205598 13 H 2.807072 2.940842 3.459784 4.205598 4.061892 14 C 2.675403 3.197731 1.967509 2.445202 2.373561 15 H 2.807073 2.940843 2.373565 2.555913 3.120920 16 H 3.511449 4.072879 2.445205 2.651044 2.555911 6 7 8 9 10 6 C 0.000000 7 H 1.088587 0.000000 8 H 1.089882 1.811272 0.000000 9 C 2.675403 2.807072 3.511449 0.000000 10 H 3.197731 2.940842 4.072878 1.090539 0.000000 11 C 1.967510 2.373565 2.445205 1.407494 2.143419 12 H 2.445202 2.555912 2.651044 2.149696 2.458462 13 H 2.373561 3.120920 2.555911 2.145464 3.084645 14 C 3.132294 3.459782 4.054143 1.407495 2.143421 15 H 3.459782 4.061891 4.205598 2.145463 3.084645 16 H 4.054142 4.205598 5.043467 2.149696 2.458464 11 12 13 14 15 11 C 0.000000 12 H 1.089882 0.000000 13 H 1.088587 1.811273 0.000000 14 C 2.437249 3.412463 2.742503 0.000000 15 H 2.742501 3.799352 2.599774 1.088587 0.000000 16 H 3.412462 4.290516 3.799353 1.089882 1.811272 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 1.431399 -0.000032 0.260172 2 1 0 1.823188 -0.000039 1.277903 3 6 0 0.950373 1.218604 -0.254202 4 1 0 1.311658 2.145229 0.191535 5 1 0 0.814264 1.299870 -1.331185 6 6 0 0.950317 -1.218645 -0.254202 7 1 0 0.814209 -1.299904 -1.331185 8 1 0 1.311564 -2.145287 0.191533 9 6 0 -1.431399 0.000031 -0.260172 10 1 0 -1.823188 0.000039 -1.277903 11 6 0 -0.950373 -1.218604 0.254202 12 1 0 -1.311658 -2.145229 -0.191535 13 1 0 -0.814264 -1.299870 1.331185 14 6 0 -0.950316 1.218646 0.254202 15 1 0 -0.814209 1.299904 1.331186 16 1 0 -1.311564 2.145287 -0.191533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148380 4.0709611 2.4592884 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97655 1.04807 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24485 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80934 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831600 0.377857 0.552864 -0.028095 -0.033089 0.552864 2 H 0.377857 0.616933 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552864 -0.053272 5.092114 0.359563 0.375396 -0.047611 4 H -0.028095 -0.007270 0.359563 0.577365 -0.041723 0.005478 5 H -0.033089 0.005619 0.375396 -0.041723 0.575623 -0.008052 6 C 0.552864 -0.053272 -0.047611 0.005478 -0.008052 5.092116 7 H -0.033089 0.005619 -0.008052 -0.000122 0.004809 0.375396 8 H -0.028095 -0.007270 0.005478 -0.000204 -0.000122 0.359563 9 C -0.055275 -0.000547 -0.040064 0.002173 -0.007663 -0.040064 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040064 -0.001121 -0.021659 0.000565 -0.000150 0.148789 12 H 0.002173 -0.000048 0.000565 -0.000002 -0.000044 -0.009393 13 H -0.007663 0.001524 -0.000150 -0.000044 0.000066 -0.023418 14 C -0.040064 -0.001121 0.148789 -0.009394 -0.023418 -0.021659 15 H -0.007663 0.001524 -0.023418 -0.002091 0.002412 -0.000150 16 H 0.002173 -0.000048 -0.009393 -0.000789 -0.002091 0.000565 7 8 9 10 11 12 1 C -0.033089 -0.028095 -0.055275 -0.000547 -0.040064 0.002173 2 H 0.005619 -0.007270 -0.000547 0.000027 -0.001121 -0.000048 3 C -0.008052 0.005478 -0.040064 -0.001121 -0.021659 0.000565 4 H -0.000122 -0.000204 0.002173 -0.000048 0.000565 -0.000002 5 H 0.004809 -0.000122 -0.007663 0.001524 -0.000150 -0.000044 6 C 0.375396 0.359563 -0.040064 -0.001121 0.148789 -0.009393 7 H 0.575623 -0.041723 -0.007663 0.001524 -0.023418 -0.002091 8 H -0.041723 0.577365 0.002173 -0.000048 -0.009393 -0.000789 9 C -0.007663 0.002173 4.831600 0.377857 0.552865 -0.028095 10 H 0.001524 -0.000048 0.377857 0.616933 -0.053272 -0.007270 11 C -0.023418 -0.009393 0.552865 -0.053272 5.092114 0.359563 12 H -0.002091 -0.000789 -0.028095 -0.007270 0.359563 0.577365 13 H 0.002412 -0.002091 -0.033089 0.005619 0.375396 -0.041723 14 C -0.000150 0.000565 0.552864 -0.053272 -0.047611 0.005478 15 H 0.000066 -0.000044 -0.033089 0.005619 -0.008052 -0.000122 16 H -0.000044 -0.000002 -0.028095 -0.007270 0.005478 -0.000204 13 14 15 16 1 C -0.007663 -0.040064 -0.007663 0.002173 2 H 0.001524 -0.001121 0.001524 -0.000048 3 C -0.000150 0.148789 -0.023418 -0.009393 4 H -0.000044 -0.009394 -0.002091 -0.000789 5 H 0.000066 -0.023418 0.002412 -0.002091 6 C -0.023418 -0.021659 -0.000150 0.000565 7 H 0.002412 -0.000150 0.000066 -0.000044 8 H -0.002091 0.000565 -0.000044 -0.000002 9 C -0.033089 0.552864 -0.033089 -0.028095 10 H 0.005619 -0.053272 0.005619 -0.007270 11 C 0.375396 -0.047611 -0.008052 0.005478 12 H -0.041723 0.005478 -0.000122 -0.000204 13 H 0.575623 -0.008052 0.004809 -0.000122 14 C -0.008052 5.092116 0.375396 0.359563 15 H 0.004809 0.375396 0.575623 -0.041723 16 H -0.000122 0.359563 -0.041723 0.577365 Mulliken atomic charges: 1 1 C -0.045886 2 H 0.114867 3 C -0.330028 4 H 0.144637 5 H 0.150902 6 C -0.330029 7 H 0.150901 8 H 0.144637 9 C -0.045886 10 H 0.114867 11 C -0.330028 12 H 0.144637 13 H 0.150902 14 C -0.330029 15 H 0.150901 16 H 0.144637 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068981 3 C -0.034490 6 C -0.034491 9 C 0.068981 11 C -0.034490 14 C -0.034491 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.0562 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= 0.0002 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= 0.0002 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0109 YYYY= -319.8150 ZZZZ= -91.2951 XXXY= 0.0010 XXXZ= 10.2052 YYYX= 0.0002 YYYZ= -0.0002 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4065 XXZZ= -73.1116 YYZZ= -70.6275 XXYZ= 0.0000 YYXZ= 3.3161 ZZXY= 0.0000 N-N= 2.306289489289D+02 E-N=-1.003393091428D+03 KE= 2.321957721504D+02 1|1|UNPC-CHWS-LAP29|FTS|RB3LYP|6-31G(d)|C6H10|MC608|22-Mar-2011|0||# o pt=(calcfc,ts) freq rb3lyp/6-31g(d) geom=connectivity||Chair TS B3LYP opt||0,1|C,1.4293540225,-0.0016708189,0.2712027198|H,1.8132817298,-0.0 021377214,1.2919256257|C,0.9537073874,1.2175205017,-0.2468436458|H,1.3 126072214,2.1437265091,0.201683778|H,0.8260026961,1.2989531003,-1.3248 425629|C,0.9508549744,-1.2197269687,-0.2468886167|H,0.8229642344,-1.30 08185229,-1.3248913707|H,1.3075904239,-2.1467864359,0.2016024283|C,-1. 4293440475,0.0016821903,-0.2712051396|H,-1.8132717408,0.0021490591,-1. 2919280481|C,-0.9536975624,-1.2175091183,0.2468411411|H,-1.3125970588, -2.1437151079,-0.2016866859|H,-0.8259927283,-1.2989420724,1.3248399856 |C,-0.9508449343,1.2197385869,0.2468860685|H,-0.8229547554,1.300830265 7,1.3248890174|H,-1.3075805224,2.1467978831,-0.2016050847||Version=IA3 2W-G09RevB.01|State=1-A|HF=-234.556983|RMSD=8.420e-009|RMSF=1.247e-005 |Dipole=0.,-0.0000009,0.|Quadrupole=-3.2152603,1.9223077,1.2929526,0.0 059864,1.2073761,-0.0014001|PG=C01 [X(C6H10)]||@ YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 0 hours 23 minutes 55.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 22 09:58:45 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; ------------------ Chair TS B3LYP opt ------------------ Redundant internal coordinates taken from checkpoint file: H:\Chemistry\Year 3\Term 2\Labs\Computational\Module 3\Chair Boat TS\Chair_TS_B3LYP_OptFreq.chk Charge = 0 Multiplicity = 1 C,0,1.4293540225,-0.0016708189,0.2712027198 H,0,1.8132817298,-0.0021377214,1.2919256257 C,0,0.9537073874,1.2175205017,-0.2468436458 H,0,1.3126072214,2.1437265091,0.201683778 H,0,0.8260026961,1.2989531003,-1.3248425629 C,0,0.9508549744,-1.2197269687,-0.2468886167 H,0,0.8229642344,-1.3008185229,-1.3248913707 H,0,1.3075904239,-2.1467864359,0.2016024283 C,0,-1.4293440475,0.0016821903,-0.2712051396 H,0,-1.8132717408,0.0021490591,-1.2919280481 C,0,-0.9536975624,-1.2175091183,0.2468411411 H,0,-1.3125970588,-2.1437151079,-0.2016866859 H,0,-0.8259927283,-1.2989420724,1.3248399856 C,0,-0.9508449343,1.2197385869,0.2468860685 H,0,-0.8229547554,1.3008302657,1.3248890174 H,0,-1.3075805224,2.1467978831,-0.2016050847 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4075 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(3,14) 1.9675 calculate D2E/DX2 analytically ! ! R7 R(3,15) 2.3736 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.4452 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.4452 calculate D2E/DX2 analytically ! ! R10 R(5,14) 2.3736 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.9675 calculate D2E/DX2 analytically ! ! R14 R(6,12) 2.4452 calculate D2E/DX2 analytically ! ! R15 R(6,13) 2.3736 calculate D2E/DX2 analytically ! ! R16 R(7,11) 2.3736 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.4452 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.4075 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.4075 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6354 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6355 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.951 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2534 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9646 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 103.6352 calculate D2E/DX2 analytically ! ! A7 A(1,3,15) 92.2714 calculate D2E/DX2 analytically ! ! A8 A(1,3,16) 129.4131 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 112.4945 calculate D2E/DX2 analytically ! ! A10 A(4,3,15) 86.7983 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 88.5074 calculate D2E/DX2 analytically ! ! A12 A(5,3,15) 124.4235 calculate D2E/DX2 analytically ! ! A13 A(5,3,16) 83.1889 calculate D2E/DX2 analytically ! ! A14 A(15,3,16) 44.126 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 117.9644 calculate D2E/DX2 analytically ! ! A16 A(1,6,8) 118.2534 calculate D2E/DX2 analytically ! ! A17 A(1,6,11) 103.6353 calculate D2E/DX2 analytically ! ! A18 A(1,6,12) 129.4133 calculate D2E/DX2 analytically ! ! A19 A(1,6,13) 92.2715 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 112.4944 calculate D2E/DX2 analytically ! ! A21 A(7,6,12) 83.1891 calculate D2E/DX2 analytically ! ! A22 A(7,6,13) 124.4238 calculate D2E/DX2 analytically ! ! A23 A(8,6,12) 88.5075 calculate D2E/DX2 analytically ! ! A24 A(8,6,13) 86.7984 calculate D2E/DX2 analytically ! ! A25 A(12,6,13) 44.1261 calculate D2E/DX2 analytically ! ! A26 A(10,9,11) 117.6353 calculate D2E/DX2 analytically ! ! A27 A(10,9,14) 117.6355 calculate D2E/DX2 analytically ! ! A28 A(11,9,14) 119.951 calculate D2E/DX2 analytically ! ! A29 A(6,11,9) 103.6352 calculate D2E/DX2 analytically ! ! A30 A(7,11,8) 44.126 calculate D2E/DX2 analytically ! ! A31 A(7,11,9) 92.2714 calculate D2E/DX2 analytically ! ! A32 A(7,11,12) 86.7982 calculate D2E/DX2 analytically ! ! A33 A(7,11,13) 124.4235 calculate D2E/DX2 analytically ! ! A34 A(8,11,9) 129.4131 calculate D2E/DX2 analytically ! ! A35 A(8,11,12) 88.5074 calculate D2E/DX2 analytically ! ! A36 A(8,11,13) 83.1889 calculate D2E/DX2 analytically ! ! A37 A(9,11,12) 118.2534 calculate D2E/DX2 analytically ! ! A38 A(9,11,13) 117.9646 calculate D2E/DX2 analytically ! ! A39 A(12,11,13) 112.4945 calculate D2E/DX2 analytically ! ! A40 A(3,14,9) 103.6353 calculate D2E/DX2 analytically ! ! A41 A(4,14,5) 44.1261 calculate D2E/DX2 analytically ! ! A42 A(4,14,9) 129.4133 calculate D2E/DX2 analytically ! ! A43 A(4,14,15) 83.1891 calculate D2E/DX2 analytically ! ! A44 A(4,14,16) 88.5075 calculate D2E/DX2 analytically ! ! A45 A(5,14,9) 92.2715 calculate D2E/DX2 analytically ! ! A46 A(5,14,15) 124.4238 calculate D2E/DX2 analytically ! ! A47 A(5,14,16) 86.7984 calculate D2E/DX2 analytically ! ! A48 A(9,14,15) 117.9644 calculate D2E/DX2 analytically ! ! A49 A(9,14,16) 118.2534 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 112.4944 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 22.6225 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 163.6158 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -89.7715 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,15) -64.9623 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,16) -91.1655 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,4) 177.5757 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,5) -41.431 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,14) 65.1818 calculate D2E/DX2 analytically ! ! D9 D(6,1,3,15) 89.9909 calculate D2E/DX2 analytically ! ! D10 D(6,1,3,16) 63.7877 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -163.6156 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -22.6228 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,11) 89.7714 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,12) 91.1655 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,13) 64.9622 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) 41.4312 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) -177.576 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,11) -65.1818 calculate D2E/DX2 analytically ! ! D19 D(3,1,6,12) -63.7877 calculate D2E/DX2 analytically ! ! D20 D(3,1,6,13) -89.9911 calculate D2E/DX2 analytically ! ! D21 D(1,3,14,9) -54.0216 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.0216 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,6) 89.7715 calculate D2E/DX2 analytically ! ! D24 D(10,9,11,7) 64.9623 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,8) 91.1655 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,12) -22.6225 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,13) -163.6158 calculate D2E/DX2 analytically ! ! D28 D(14,9,11,6) -65.1817 calculate D2E/DX2 analytically ! ! D29 D(14,9,11,7) -89.9909 calculate D2E/DX2 analytically ! ! D30 D(14,9,11,8) -63.7877 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,12) -177.5757 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,13) 41.431 calculate D2E/DX2 analytically ! ! D33 D(10,9,14,3) -89.7714 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,4) -91.1655 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,5) -64.9622 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,15) 163.6156 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,16) 22.6228 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,3) 65.1818 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,4) 63.7877 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,5) 89.991 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -41.4312 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 177.576 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 1.429354 -0.001671 0.271203 2 1 0 1.813282 -0.002138 1.291926 3 6 0 0.953707 1.217521 -0.246844 4 1 0 1.312607 2.143727 0.201684 5 1 0 0.826003 1.298953 -1.324843 6 6 0 0.950855 -1.219727 -0.246889 7 1 0 0.822964 -1.300819 -1.324891 8 1 0 1.307590 -2.146786 0.201602 9 6 0 -1.429344 0.001682 -0.271205 10 1 0 -1.813272 0.002149 -1.291928 11 6 0 -0.953698 -1.217509 0.246841 12 1 0 -1.312597 -2.143715 -0.201687 13 1 0 -0.825993 -1.298942 1.324840 14 6 0 -0.950845 1.219739 0.246886 15 1 0 -0.822955 1.300830 1.324889 16 1 0 -1.307581 2.146798 -0.201605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407494 2.143419 0.000000 4 H 2.149696 2.458462 1.089882 0.000000 5 H 2.145464 3.084645 1.088587 1.811273 0.000000 6 C 1.407494 2.143421 2.437249 3.412463 2.742503 7 H 2.145463 3.084645 2.742501 3.799352 2.599773 8 H 2.149696 2.458464 3.412462 4.290516 3.799353 9 C 2.909703 3.599724 2.675405 3.511449 2.807072 10 H 3.599724 4.452888 3.197734 4.072880 2.940842 11 C 2.675405 3.197734 3.132297 4.054144 3.459784 12 H 3.511449 4.072880 4.054144 5.043467 4.205598 13 H 2.807072 2.940842 3.459784 4.205598 4.061892 14 C 2.675403 3.197731 1.967509 2.445202 2.373561 15 H 2.807073 2.940843 2.373565 2.555913 3.120920 16 H 3.511449 4.072879 2.445205 2.651044 2.555911 6 7 8 9 10 6 C 0.000000 7 H 1.088587 0.000000 8 H 1.089882 1.811272 0.000000 9 C 2.675403 2.807072 3.511449 0.000000 10 H 3.197731 2.940842 4.072878 1.090539 0.000000 11 C 1.967510 2.373565 2.445205 1.407494 2.143419 12 H 2.445202 2.555912 2.651044 2.149696 2.458462 13 H 2.373561 3.120920 2.555911 2.145464 3.084645 14 C 3.132294 3.459782 4.054143 1.407495 2.143421 15 H 3.459782 4.061891 4.205598 2.145463 3.084645 16 H 4.054142 4.205598 5.043467 2.149696 2.458464 11 12 13 14 15 11 C 0.000000 12 H 1.089882 0.000000 13 H 1.088587 1.811273 0.000000 14 C 2.437249 3.412463 2.742503 0.000000 15 H 2.742501 3.799352 2.599774 1.088587 0.000000 16 H 3.412462 4.290516 3.799353 1.089882 1.811272 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 1.431399 -0.000032 0.260172 2 1 0 1.823188 -0.000039 1.277903 3 6 0 0.950373 1.218604 -0.254202 4 1 0 1.311658 2.145229 0.191535 5 1 0 0.814264 1.299870 -1.331185 6 6 0 0.950317 -1.218645 -0.254202 7 1 0 0.814209 -1.299904 -1.331185 8 1 0 1.311564 -2.145287 0.191533 9 6 0 -1.431399 0.000031 -0.260172 10 1 0 -1.823188 0.000039 -1.277903 11 6 0 -0.950373 -1.218604 0.254202 12 1 0 -1.311658 -2.145229 -0.191535 13 1 0 -0.814264 -1.299870 1.331185 14 6 0 -0.950316 1.218646 0.254202 15 1 0 -0.814209 1.299904 1.331186 16 1 0 -1.311564 2.145287 -0.191533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148380 4.0709611 2.4592884 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6289489289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: H:\Chemistry\Year 3\Term 2\Labs\Computational\Module 3\Chair Boat TS\Chair_TS_B3LYP_OptFreq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19751055. SCF Done: E(RB3LYP) = -234.556983028 A.U. after 1 cycles Convg = 0.4345D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19461484. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.51D-14 1.96D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97655 1.04807 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24485 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80934 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831600 0.377857 0.552864 -0.028095 -0.033089 0.552864 2 H 0.377857 0.616933 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552864 -0.053272 5.092114 0.359563 0.375396 -0.047611 4 H -0.028095 -0.007270 0.359563 0.577365 -0.041723 0.005478 5 H -0.033089 0.005619 0.375396 -0.041723 0.575623 -0.008052 6 C 0.552864 -0.053272 -0.047611 0.005478 -0.008052 5.092116 7 H -0.033089 0.005619 -0.008052 -0.000122 0.004809 0.375396 8 H -0.028095 -0.007270 0.005478 -0.000204 -0.000122 0.359563 9 C -0.055275 -0.000547 -0.040064 0.002173 -0.007663 -0.040064 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040064 -0.001121 -0.021659 0.000565 -0.000150 0.148789 12 H 0.002173 -0.000048 0.000565 -0.000002 -0.000044 -0.009393 13 H -0.007663 0.001524 -0.000150 -0.000044 0.000066 -0.023418 14 C -0.040064 -0.001121 0.148789 -0.009394 -0.023418 -0.021659 15 H -0.007663 0.001524 -0.023418 -0.002091 0.002412 -0.000150 16 H 0.002173 -0.000048 -0.009393 -0.000789 -0.002091 0.000565 7 8 9 10 11 12 1 C -0.033089 -0.028095 -0.055275 -0.000547 -0.040064 0.002173 2 H 0.005619 -0.007270 -0.000547 0.000027 -0.001121 -0.000048 3 C -0.008052 0.005478 -0.040064 -0.001121 -0.021659 0.000565 4 H -0.000122 -0.000204 0.002173 -0.000048 0.000565 -0.000002 5 H 0.004809 -0.000122 -0.007663 0.001524 -0.000150 -0.000044 6 C 0.375396 0.359563 -0.040064 -0.001121 0.148789 -0.009393 7 H 0.575623 -0.041723 -0.007663 0.001524 -0.023418 -0.002091 8 H -0.041723 0.577365 0.002173 -0.000048 -0.009393 -0.000789 9 C -0.007663 0.002173 4.831600 0.377857 0.552865 -0.028095 10 H 0.001524 -0.000048 0.377857 0.616933 -0.053272 -0.007270 11 C -0.023418 -0.009393 0.552865 -0.053272 5.092115 0.359563 12 H -0.002091 -0.000789 -0.028095 -0.007270 0.359563 0.577365 13 H 0.002412 -0.002091 -0.033089 0.005619 0.375396 -0.041723 14 C -0.000150 0.000565 0.552864 -0.053272 -0.047611 0.005478 15 H 0.000066 -0.000044 -0.033089 0.005619 -0.008052 -0.000122 16 H -0.000044 -0.000002 -0.028095 -0.007270 0.005478 -0.000204 13 14 15 16 1 C -0.007663 -0.040064 -0.007663 0.002173 2 H 0.001524 -0.001121 0.001524 -0.000048 3 C -0.000150 0.148789 -0.023418 -0.009393 4 H -0.000044 -0.009394 -0.002091 -0.000789 5 H 0.000066 -0.023418 0.002412 -0.002091 6 C -0.023418 -0.021659 -0.000150 0.000565 7 H 0.002412 -0.000150 0.000066 -0.000044 8 H -0.002091 0.000565 -0.000044 -0.000002 9 C -0.033089 0.552864 -0.033089 -0.028095 10 H 0.005619 -0.053272 0.005619 -0.007270 11 C 0.375396 -0.047611 -0.008052 0.005478 12 H -0.041723 0.005478 -0.000122 -0.000204 13 H 0.575623 -0.008052 0.004809 -0.000122 14 C -0.008052 5.092115 0.375396 0.359563 15 H 0.004809 0.375396 0.575623 -0.041723 16 H -0.000122 0.359563 -0.041723 0.577365 Mulliken atomic charges: 1 1 C -0.045887 2 H 0.114867 3 C -0.330028 4 H 0.144637 5 H 0.150902 6 C -0.330029 7 H 0.150902 8 H 0.144637 9 C -0.045886 10 H 0.114867 11 C -0.330029 12 H 0.144637 13 H 0.150902 14 C -0.330029 15 H 0.150901 16 H 0.144637 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068981 3 C -0.034490 6 C -0.034491 9 C 0.068981 11 C -0.034490 14 C -0.034491 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.199729 2 H 0.009252 3 C 0.126315 4 H -0.001759 5 H -0.029317 6 C 0.126314 7 H -0.029317 8 H -0.001759 9 C -0.199728 10 H 0.009252 11 C 0.126314 12 H -0.001759 13 H -0.029317 14 C 0.126315 15 H -0.029317 16 H -0.001759 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.190476 2 H 0.000000 3 C 0.095239 4 H 0.000000 5 H 0.000000 6 C 0.095238 7 H 0.000000 8 H 0.000000 9 C -0.190476 10 H 0.000000 11 C 0.095238 12 H 0.000000 13 H 0.000000 14 C 0.095238 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0562 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= 0.0002 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= 0.0002 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0109 YYYY= -319.8149 ZZZZ= -91.2951 XXXY= 0.0010 XXXZ= 10.2052 YYYX= 0.0002 YYYZ= -0.0002 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4065 XXZZ= -73.1116 YYZZ= -70.6275 XXYZ= -0.0001 YYXZ= 3.3161 ZZXY= 0.0000 N-N= 2.306289489289D+02 E-N=-1.003393092149D+03 KE= 2.321957724515D+02 Exact polarizability: 72.864 0.000 75.898 6.017 0.000 53.231 Approx polarizability: 136.614 0.000 119.563 14.515 0.000 78.977 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.5343 -0.0005 0.0003 0.0005 21.8441 27.2477 Low frequencies --- 39.6920 194.4984 267.9714 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -565.5343 194.4984 267.9383 Red. masses -- 10.4777 2.1448 7.9640 Frc consts -- 1.9744 0.0478 0.3369 IR Inten -- 0.0828 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 2 1 0.00 0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 3 6 0.45 -0.04 -0.08 0.04 0.03 0.15 0.38 0.00 -0.08 4 1 0.14 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 5 1 -0.11 -0.03 0.01 0.17 0.20 0.15 0.14 -0.04 -0.04 6 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 0.38 0.00 -0.08 7 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 0.14 0.04 -0.04 8 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 0.24 -0.02 -0.03 9 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 10 1 0.00 0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 11 6 0.45 -0.04 -0.08 0.04 0.03 0.15 -0.38 0.00 0.08 12 1 0.14 0.03 0.01 0.01 -0.05 0.33 -0.24 -0.02 0.03 13 1 -0.11 -0.03 0.01 0.17 0.20 0.15 -0.14 0.04 0.04 14 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 -0.38 0.00 0.08 15 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 -0.14 -0.04 0.04 16 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 -0.24 0.02 0.03 4 5 6 A A A Frequencies -- 375.6135 387.7327 439.3670 Red. masses -- 1.9548 4.2985 1.7817 Frc consts -- 0.1625 0.3807 0.2026 IR Inten -- 3.3006 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 2 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 3 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 4 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 5 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 6 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 7 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 8 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 9 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 10 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 11 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 12 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 13 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 14 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 15 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 16 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 7 8 9 A A A Frequencies -- 486.9924 518.3563 780.3211 Red. masses -- 1.5360 2.7520 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2472 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.03 0.24 0.00 0.02 -0.11 0.00 0.05 2 1 -0.39 0.00 0.08 0.58 0.00 -0.12 0.46 0.00 -0.17 3 6 0.05 0.06 -0.01 -0.03 -0.06 0.08 0.00 0.03 0.02 4 1 0.00 -0.03 0.23 -0.05 0.01 -0.04 0.27 0.01 -0.16 5 1 0.20 0.26 -0.01 -0.07 -0.14 0.08 -0.12 -0.08 0.03 6 6 0.05 -0.06 -0.01 -0.03 0.06 0.08 0.00 -0.03 0.02 7 1 0.20 -0.26 -0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 8 1 0.00 0.03 0.23 -0.05 -0.01 -0.04 0.27 -0.01 -0.16 9 6 -0.10 0.00 -0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 10 1 -0.39 0.00 0.08 -0.58 0.00 0.12 -0.46 0.00 0.17 11 6 0.05 0.06 -0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02 12 1 0.00 -0.03 0.23 0.05 -0.01 0.04 -0.27 -0.01 0.16 13 1 0.20 0.26 -0.01 0.07 0.14 -0.08 0.12 0.08 -0.03 14 6 0.05 -0.06 -0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 15 1 0.20 -0.26 -0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 16 1 0.00 0.03 0.23 0.05 0.01 0.04 -0.27 0.01 0.16 10 11 12 A A A Frequencies -- 791.4997 828.5264 882.7247 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.4222 0.0000 30.2610 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 0.04 0.00 2 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 0.16 0.00 3 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 -0.04 -0.02 4 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 -0.40 -0.01 0.22 5 1 0.11 0.04 -0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 6 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 -0.04 0.02 7 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 0.10 0.12 -0.01 8 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 0.40 -0.01 -0.22 9 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 0.04 0.00 10 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 0.16 0.00 11 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 -0.04 -0.02 12 1 -0.33 0.03 0.11 0.19 0.12 -0.27 -0.40 -0.01 0.22 13 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 -0.10 0.12 0.01 14 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 -0.04 0.02 15 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 0.10 0.12 -0.01 16 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 0.40 -0.01 -0.22 13 14 15 A A A Frequencies -- 940.5652 988.7930 990.0072 Red. masses -- 1.2568 1.6867 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1095 0.0000 18.9013 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 2 1 0.00 -0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 3 6 0.01 0.00 0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 4 1 -0.20 0.19 -0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 5 1 -0.20 -0.29 0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 6 6 -0.01 0.00 -0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 7 1 0.20 -0.29 -0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 8 1 0.20 0.19 0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 9 6 0.00 0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 10 1 0.00 -0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 11 6 0.01 0.00 0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 12 1 -0.20 0.19 -0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 13 1 -0.20 -0.29 0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 14 6 -0.01 0.00 -0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 15 1 0.20 -0.29 -0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 16 1 0.20 0.19 0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 16 17 18 A A A Frequencies -- 1002.1497 1036.7501 1053.4069 Red. masses -- 1.0373 1.6530 1.2821 Frc consts -- 0.6138 1.0468 0.8382 IR Inten -- 0.0000 0.2444 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 2 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 3 6 -0.01 -0.01 -0.02 0.03 0.11 -0.01 0.02 0.07 -0.01 4 1 0.26 -0.16 0.07 -0.33 0.30 -0.12 -0.37 0.25 -0.05 5 1 -0.24 0.23 0.03 -0.08 -0.04 -0.01 -0.19 -0.01 0.02 6 6 0.01 -0.01 0.02 0.03 -0.11 -0.01 0.02 -0.07 -0.01 7 1 0.24 0.23 -0.03 -0.08 0.04 -0.01 -0.19 0.01 0.02 8 1 -0.26 -0.16 -0.07 -0.33 -0.30 -0.12 -0.37 -0.25 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 10 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 11 6 0.01 0.01 0.02 0.03 0.11 -0.01 -0.02 -0.07 0.01 12 1 -0.26 0.16 -0.07 -0.33 0.30 -0.12 0.37 -0.25 0.05 13 1 0.24 -0.23 -0.03 -0.08 -0.04 -0.01 0.19 0.01 -0.02 14 6 -0.01 0.01 -0.02 0.03 -0.11 -0.01 -0.02 0.07 0.01 15 1 -0.24 -0.23 0.03 -0.08 0.04 -0.01 0.19 -0.01 -0.02 16 1 0.26 0.16 0.07 -0.33 -0.30 -0.12 0.37 0.25 0.05 19 20 21 A A A Frequencies -- 1056.0579 1127.1803 1127.5269 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 -0.04 2 1 0.00 0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 0.06 3 6 -0.01 -0.01 0.02 -0.06 0.02 0.02 0.03 -0.03 0.05 4 1 0.20 -0.09 0.02 0.34 -0.08 -0.08 0.07 -0.04 0.01 5 1 -0.41 0.12 0.09 0.33 -0.06 -0.04 -0.43 -0.02 0.12 6 6 0.01 -0.01 -0.02 0.06 0.02 -0.02 0.03 0.03 0.05 7 1 0.41 0.12 -0.09 -0.33 -0.06 0.04 -0.43 0.02 0.12 8 1 -0.20 -0.09 -0.02 -0.34 -0.08 0.08 0.07 0.04 0.01 9 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.04 10 1 0.00 0.16 0.00 0.00 0.03 0.00 0.26 0.00 -0.06 11 6 -0.01 -0.01 0.02 0.06 -0.02 -0.02 -0.03 0.03 -0.05 12 1 0.20 -0.09 0.02 -0.34 0.08 0.08 -0.07 0.04 -0.01 13 1 -0.41 0.12 0.09 -0.33 0.06 0.04 0.43 0.02 -0.12 14 6 0.01 -0.01 -0.02 -0.06 -0.02 0.02 -0.03 -0.03 -0.05 15 1 0.41 0.12 -0.09 0.33 0.06 -0.04 0.43 -0.02 -0.12 16 1 -0.20 -0.09 -0.02 0.34 0.08 -0.08 -0.07 -0.04 -0.01 22 23 24 A A A Frequencies -- 1160.8375 1260.0165 1271.6604 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5141 1.4972 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 0.14 2 1 0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 0.16 3 6 -0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 4 1 0.18 0.06 -0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 5 1 0.41 -0.11 -0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 6 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 7 1 0.41 0.11 -0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 8 1 0.18 -0.06 -0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 9 6 0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 10 1 0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 11 6 -0.06 0.06 0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 12 1 0.18 0.06 -0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 13 1 0.41 -0.11 -0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 14 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 15 1 0.41 0.11 -0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 16 1 0.18 -0.06 -0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 25 26 27 A A A Frequencies -- 1297.1188 1301.6562 1439.5474 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7090 0.5803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 3 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 4 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 5 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 6 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 7 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 8 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 9 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 11 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 12 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 13 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 14 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 15 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 16 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 28 29 30 A A A Frequencies -- 1472.5585 1549.5189 1550.5104 Red. masses -- 1.2273 1.2601 1.2371 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3066 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 -0.03 0.00 -0.02 0.02 0.00 0.02 2 1 0.00 0.26 0.00 -0.01 0.00 -0.04 0.02 0.00 0.03 3 6 -0.01 0.00 0.02 0.01 -0.06 0.04 -0.01 0.06 -0.04 4 1 -0.06 0.19 -0.30 -0.07 0.15 -0.32 0.05 -0.15 0.33 5 1 0.10 0.27 0.02 0.09 0.32 0.05 -0.09 -0.32 -0.05 6 6 0.01 0.00 -0.02 0.01 0.06 0.04 -0.01 -0.06 -0.04 7 1 -0.10 0.27 -0.02 0.09 -0.32 0.05 -0.09 0.32 -0.05 8 1 0.06 0.19 0.30 -0.07 -0.15 -0.32 0.05 0.15 0.33 9 6 0.00 0.09 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.02 10 1 0.00 -0.26 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.03 11 6 0.01 0.00 -0.02 0.01 -0.06 0.04 0.01 -0.06 0.04 12 1 0.06 -0.19 0.30 -0.07 0.15 -0.32 -0.05 0.15 -0.33 13 1 -0.10 -0.27 -0.02 0.09 0.32 0.05 0.09 0.32 0.05 14 6 -0.01 0.00 0.02 0.01 0.06 0.04 0.01 0.06 0.04 15 1 0.10 -0.27 0.02 0.09 -0.32 0.05 0.09 -0.32 0.05 16 1 -0.06 -0.19 -0.30 -0.07 -0.15 -0.32 -0.05 -0.15 -0.33 31 32 33 A A A Frequencies -- 1556.0674 1609.5406 3127.8827 Red. masses -- 1.6155 2.9395 1.0584 Frc consts -- 2.3048 4.4867 6.1007 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 3 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 0.03 -0.02 4 1 0.01 0.07 -0.29 0.03 -0.01 0.22 -0.11 -0.30 -0.16 5 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.34 6 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 0.03 0.02 7 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 -0.05 -0.02 -0.34 8 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 0.11 -0.30 0.16 9 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 11 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.02 12 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 0.11 0.30 0.16 13 1 0.11 0.33 0.04 0.04 0.31 0.07 -0.05 0.02 -0.34 14 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 -0.03 -0.02 15 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 0.05 0.02 0.34 16 1 -0.01 0.07 0.29 0.03 0.01 0.22 -0.11 0.30 -0.16 34 35 36 A A A Frequencies -- 3128.9170 3132.0874 3132.6185 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1060 6.1111 6.1299 IR Inten -- 25.2923 52.7872 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 2 1 0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 3 6 0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 4 1 -0.12 -0.31 -0.16 0.11 0.29 0.15 0.11 0.29 0.15 5 1 0.05 -0.01 0.30 -0.05 0.02 -0.35 -0.05 0.01 -0.28 6 6 0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 7 1 0.05 0.01 0.30 0.05 0.02 0.35 -0.05 -0.01 -0.28 8 1 -0.12 0.31 -0.16 -0.11 0.29 -0.15 0.11 -0.29 0.15 9 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 10 1 0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 0.28 11 6 0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 12 1 -0.12 -0.31 -0.16 0.11 0.29 0.15 -0.11 -0.29 -0.15 13 1 0.05 -0.01 0.30 -0.05 0.02 -0.35 0.05 -0.01 0.28 14 6 0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 15 1 0.05 0.01 0.30 0.05 0.02 0.35 0.05 0.01 0.28 16 1 -0.12 0.31 -0.16 -0.11 0.29 -0.15 -0.11 0.29 -0.15 37 38 39 A A A Frequencies -- 3143.6705 3144.9513 3196.4092 Red. masses -- 1.0885 1.0860 1.1149 Frc consts -- 6.3382 6.3288 6.7111 IR Inten -- 21.8235 0.0000 11.1850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 4 1 0.01 0.03 0.02 0.03 0.07 0.04 0.12 0.30 0.14 5 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 0.05 -0.03 0.34 6 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 7 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 -0.05 -0.03 -0.34 8 1 0.01 -0.03 0.02 0.03 -0.07 0.04 -0.12 0.30 -0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 11 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 0.12 0.30 0.14 13 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 0.05 -0.03 0.34 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 -0.05 -0.03 -0.34 16 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 -0.12 0.30 -0.14 40 41 42 A A A Frequencies -- 3199.7250 3200.5403 3202.7663 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7221 6.7229 6.7209 IR Inten -- 0.0000 0.0000 62.0444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 1 0.11 0.30 0.14 -0.11 -0.30 -0.14 -0.11 -0.28 -0.13 5 1 0.05 -0.03 0.34 -0.05 0.03 -0.36 -0.05 0.03 -0.35 6 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 0.05 0.03 0.34 0.05 0.03 0.35 -0.05 -0.03 -0.35 8 1 0.11 -0.30 0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 12 1 -0.11 -0.30 -0.14 0.11 0.30 0.14 -0.11 -0.28 -0.13 13 1 -0.05 0.03 -0.34 0.05 -0.03 0.36 -0.05 0.03 -0.35 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.05 -0.03 -0.34 -0.05 -0.03 -0.35 -0.05 -0.03 -0.35 16 1 -0.11 0.30 -0.14 -0.11 0.29 -0.14 -0.11 0.28 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.73554 443.32067 733.84692 X 0.99990 0.00002 0.01409 Y -0.00002 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21668 0.19538 0.11803 Rotational constants (GHZ): 4.51484 4.07096 2.45929 1 imaginary frequencies ignored. Zero-point vibrational energy 372963.4 (Joules/Mol) 89.14039 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.84 385.50 540.42 557.86 632.15 (Kelvin) 700.67 745.80 1122.71 1138.79 1192.06 1270.04 1353.26 1422.65 1424.40 1441.87 1491.65 1515.62 1519.43 1621.76 1622.26 1670.18 1812.88 1829.63 1866.26 1872.79 2071.18 2118.68 2229.41 2230.84 2238.83 2315.77 4500.32 4501.81 4506.37 4507.13 4523.03 4524.88 4598.91 4603.68 4604.86 4608.06 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147975 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409008 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.856 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.848 2.185 Vibration 2 0.673 1.732 1.609 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.882895D-52 -52.054091 -119.858973 Total V=0 0.193281D+14 13.286189 30.592580 Vib (Bot) 0.234001D-64 -64.630783 -148.817877 Vib (Bot) 1 0.102731D+01 0.011700 0.026940 Vib (Bot) 2 0.722047D+00 -0.141435 -0.325665 Vib (Bot) 3 0.482832D+00 -0.316204 -0.728087 Vib (Bot) 4 0.463778D+00 -0.333690 -0.768349 Vib (Bot) 5 0.393653D+00 -0.404886 -0.932285 Vib (Bot) 6 0.341362D+00 -0.466785 -1.074812 Vib (Bot) 7 0.311865D+00 -0.506034 -1.165186 Vib (V=0) 0.512267D+01 0.709497 1.633677 Vib (V=0) 1 0.164252D+01 0.215511 0.496233 Vib (V=0) 2 0.137827D+01 0.139333 0.320826 Vib (V=0) 3 0.119507D+01 0.077394 0.178207 Vib (V=0) 4 0.118198D+01 0.072608 0.167187 Vib (V=0) 5 0.113637D+01 0.055519 0.127836 Vib (V=0) 6 0.110542D+01 0.043526 0.100221 Vib (V=0) 7 0.108929D+01 0.037142 0.085524 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129091D+06 5.110895 11.768270 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012365 -0.000000193 0.000037412 2 1 -0.000004325 -0.000000120 -0.000008156 3 6 -0.000001133 0.000029535 -0.000011386 4 1 -0.000001056 -0.000005119 0.000000310 5 1 0.000004501 -0.000000101 0.000003650 6 6 -0.000000051 -0.000029007 -0.000011613 7 1 0.000004161 -0.000000016 0.000003764 8 1 -0.000001274 0.000005069 0.000000430 9 6 -0.000012354 0.000000391 -0.000037401 10 1 0.000004329 0.000000102 0.000008153 11 6 0.000001065 -0.000029554 0.000011368 12 1 0.000001042 0.000005112 -0.000000302 13 1 -0.000004492 0.000000103 -0.000003613 14 6 0.000000097 0.000028866 0.000011690 15 1 -0.000004150 0.000000006 -0.000003871 16 1 0.000001275 -0.000005073 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037412 RMS 0.000012474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027183 RMS 0.000005388 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01959 0.00414 0.00588 0.00592 0.00642 Eigenvalues --- 0.01443 0.01527 0.01738 0.01808 0.01868 Eigenvalues --- 0.02091 0.02361 0.02419 0.02425 0.02628 Eigenvalues --- 0.04100 0.05829 0.06359 0.07188 0.07506 Eigenvalues --- 0.08589 0.08757 0.09066 0.09326 0.10859 Eigenvalues --- 0.10880 0.11462 0.13842 0.25468 0.25610 Eigenvalues --- 0.27647 0.28553 0.28625 0.29545 0.30260 Eigenvalues --- 0.32771 0.33919 0.34579 0.34980 0.38940 Eigenvalues --- 0.45137 0.47084 Eigenvectors required to have negative eigenvalues: R6 R13 R8 R17 R9 1 0.36277 -0.36277 0.23093 -0.23093 0.23093 R14 R7 R16 R10 R15 1 -0.23093 0.13743 -0.13742 0.13742 -0.13742 Angle between quadratic step and forces= 75.30 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R2 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R3 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R4 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R5 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R6 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R7 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R8 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R9 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R10 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R11 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R12 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R13 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R14 4.62076 0.00000 0.00000 0.00018 0.00018 4.62094 R15 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R16 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R17 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R18 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R19 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R20 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R21 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R22 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R23 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R24 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 A1 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A2 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A3 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A4 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A7 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A8 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A9 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A10 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A11 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A12 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A13 1.45192 0.00000 0.00000 0.00001 0.00001 1.45193 A14 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A15 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A16 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A17 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A18 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A19 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A22 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A23 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A24 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A25 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A26 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A27 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A28 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A29 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A30 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A31 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A32 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A33 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A34 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A35 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A36 1.45192 0.00000 0.00000 0.00001 0.00001 1.45192 A37 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A38 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A39 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A40 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A41 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A43 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A44 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A45 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A46 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A47 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A48 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A49 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39475 D2 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 D3 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D4 -1.13381 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D5 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D6 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D7 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72301 D8 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D9 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D10 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D11 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 D12 -0.39484 0.00000 0.00000 0.00009 0.00009 -0.39475 D13 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D14 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D15 1.13380 0.00000 0.00000 0.00009 0.00009 1.13390 D16 0.72311 0.00000 0.00000 -0.00010 -0.00010 0.72301 D17 -3.09929 0.00000 0.00000 -0.00004 -0.00004 -3.09933 D18 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D19 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D20 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D21 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94287 D22 0.94285 0.00000 0.00000 0.00001 0.00001 0.94287 D23 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D24 1.13381 0.00000 0.00000 0.00009 0.00009 1.13390 D25 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D26 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39475 D27 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 D28 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D29 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D30 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D31 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D32 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72301 D33 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D34 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D35 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D36 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 D37 0.39484 0.00000 0.00000 -0.00009 -0.00009 0.39475 D38 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D39 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D40 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D41 -0.72311 0.00000 0.00000 0.00010 0.00010 -0.72301 D42 3.09929 0.00000 0.00000 0.00004 0.00004 3.09933 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000108 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-5.314229D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9675 -DE/DX = 0.0 ! ! R7 R(3,15) 2.3736 -DE/DX = 0.0 ! ! R8 R(3,16) 2.4452 -DE/DX = 0.0 ! ! R9 R(4,14) 2.4452 -DE/DX = 0.0 ! ! R10 R(5,14) 2.3736 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R13 R(6,11) 1.9675 -DE/DX = 0.0 ! ! R14 R(6,12) 2.4452 -DE/DX = 0.0 ! ! R15 R(6,13) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,11) 2.3736 -DE/DX = 0.0 ! ! R17 R(8,11) 2.4452 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R19 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R20 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R21 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R22 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6354 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6355 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.951 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2534 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9646 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6352 -DE/DX = 0.0 ! ! A7 A(1,3,15) 92.2714 -DE/DX = 0.0 ! ! A8 A(1,3,16) 129.4131 -DE/DX = 0.0 ! ! A9 A(4,3,5) 112.4945 -DE/DX = 0.0 ! ! A10 A(4,3,15) 86.7983 -DE/DX = 0.0 ! ! A11 A(4,3,16) 88.5074 -DE/DX = 0.0 ! ! A12 A(5,3,15) 124.4235 -DE/DX = 0.0 ! ! A13 A(5,3,16) 83.1889 -DE/DX = 0.0 ! ! A14 A(15,3,16) 44.126 -DE/DX = 0.0 ! ! A15 A(1,6,7) 117.9644 -DE/DX = 0.0 ! ! A16 A(1,6,8) 118.2534 -DE/DX = 0.0 ! ! A17 A(1,6,11) 103.6353 -DE/DX = 0.0 ! ! A18 A(1,6,12) 129.4133 -DE/DX = 0.0 ! ! A19 A(1,6,13) 92.2715 -DE/DX = 0.0 ! ! A20 A(7,6,8) 112.4944 -DE/DX = 0.0 ! ! A21 A(7,6,12) 83.1891 -DE/DX = 0.0 ! ! A22 A(7,6,13) 124.4238 -DE/DX = 0.0 ! ! A23 A(8,6,12) 88.5075 -DE/DX = 0.0 ! ! A24 A(8,6,13) 86.7984 -DE/DX = 0.0 ! ! A25 A(12,6,13) 44.1261 -DE/DX = 0.0 ! ! A26 A(10,9,11) 117.6353 -DE/DX = 0.0 ! ! A27 A(10,9,14) 117.6355 -DE/DX = 0.0 ! ! A28 A(11,9,14) 119.951 -DE/DX = 0.0 ! ! A29 A(6,11,9) 103.6352 -DE/DX = 0.0 ! ! A30 A(7,11,8) 44.126 -DE/DX = 0.0 ! ! A31 A(7,11,9) 92.2714 -DE/DX = 0.0 ! ! A32 A(7,11,12) 86.7982 -DE/DX = 0.0 ! ! A33 A(7,11,13) 124.4235 -DE/DX = 0.0 ! ! A34 A(8,11,9) 129.4131 -DE/DX = 0.0 ! ! A35 A(8,11,12) 88.5074 -DE/DX = 0.0 ! ! A36 A(8,11,13) 83.1889 -DE/DX = 0.0 ! ! A37 A(9,11,12) 118.2534 -DE/DX = 0.0 ! ! A38 A(9,11,13) 117.9646 -DE/DX = 0.0 ! ! A39 A(12,11,13) 112.4945 -DE/DX = 0.0 ! ! A40 A(3,14,9) 103.6353 -DE/DX = 0.0 ! ! A41 A(4,14,5) 44.1261 -DE/DX = 0.0 ! ! A42 A(4,14,9) 129.4133 -DE/DX = 0.0 ! ! A43 A(4,14,15) 83.1891 -DE/DX = 0.0 ! ! A44 A(4,14,16) 88.5075 -DE/DX = 0.0 ! ! A45 A(5,14,9) 92.2715 -DE/DX = 0.0 ! ! A46 A(5,14,15) 124.4238 -DE/DX = 0.0 ! ! A47 A(5,14,16) 86.7984 -DE/DX = 0.0 ! ! A48 A(9,14,15) 117.9644 -DE/DX = 0.0 ! ! A49 A(9,14,16) 118.2534 -DE/DX = 0.0 ! ! A50 A(15,14,16) 112.4944 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.6225 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6158 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -89.7715 -DE/DX = 0.0 ! ! D4 D(2,1,3,15) -64.9623 -DE/DX = 0.0 ! ! D5 D(2,1,3,16) -91.1655 -DE/DX = 0.0 ! ! D6 D(6,1,3,4) 177.5757 -DE/DX = 0.0 ! ! D7 D(6,1,3,5) -41.431 -DE/DX = 0.0 ! ! D8 D(6,1,3,14) 65.1818 -DE/DX = 0.0 ! ! D9 D(6,1,3,15) 89.9909 -DE/DX = 0.0 ! ! D10 D(6,1,3,16) 63.7877 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -163.6156 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -22.6228 -DE/DX = 0.0 ! ! D13 D(2,1,6,11) 89.7714 -DE/DX = 0.0 ! ! D14 D(2,1,6,12) 91.1655 -DE/DX = 0.0 ! ! D15 D(2,1,6,13) 64.9622 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) 41.4312 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) -177.576 -DE/DX = 0.0 ! ! D18 D(3,1,6,11) -65.1818 -DE/DX = 0.0 ! ! D19 D(3,1,6,12) -63.7877 -DE/DX = 0.0 ! ! D20 D(3,1,6,13) -89.9911 -DE/DX = 0.0 ! ! D21 D(1,3,14,9) -54.0216 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.0216 -DE/DX = 0.0 ! ! D23 D(10,9,11,6) 89.7715 -DE/DX = 0.0 ! ! D24 D(10,9,11,7) 64.9623 -DE/DX = 0.0 ! ! D25 D(10,9,11,8) 91.1655 -DE/DX = 0.0 ! ! D26 D(10,9,11,12) -22.6225 -DE/DX = 0.0 ! ! D27 D(10,9,11,13) -163.6158 -DE/DX = 0.0 ! ! D28 D(14,9,11,6) -65.1817 -DE/DX = 0.0 ! ! D29 D(14,9,11,7) -89.9909 -DE/DX = 0.0 ! ! D30 D(14,9,11,8) -63.7877 -DE/DX = 0.0 ! ! D31 D(14,9,11,12) -177.5757 -DE/DX = 0.0 ! ! D32 D(14,9,11,13) 41.431 -DE/DX = 0.0 ! ! D33 D(10,9,14,3) -89.7714 -DE/DX = 0.0 ! ! D34 D(10,9,14,4) -91.1655 -DE/DX = 0.0 ! ! D35 D(10,9,14,5) -64.9622 -DE/DX = 0.0 ! ! D36 D(10,9,14,15) 163.6156 -DE/DX = 0.0 ! ! D37 D(10,9,14,16) 22.6228 -DE/DX = 0.0 ! ! D38 D(11,9,14,3) 65.1818 -DE/DX = 0.0 ! ! D39 D(11,9,14,4) 63.7877 -DE/DX = 0.0 ! ! D40 D(11,9,14,5) 89.991 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -41.4312 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 17 minutes 11.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 22 10:15:56 2011.