Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2108. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Dec-2013 ****************************************** Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/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=-5,140=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=1,13=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=20,26=3/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41246 -0.00175 -0.27767 H -1.80406 -0.00237 -1.27972 C -0.97866 1.20496 0.25673 H -1.30335 2.12416 -0.19866 H -0.82425 1.2769 1.31736 C -0.97541 -1.20734 0.25681 H -0.82124 -1.27892 1.31751 H -1.29826 -2.12729 -0.1984 C 1.41244 0.00178 0.27768 H 1.80383 0.00221 1.27982 C 0.97855 -1.205 -0.25676 H 1.30416 -2.12409 0.19827 H 0.82447 -1.2773 -1.31746 C 0.97545 1.2074 -0.25675 H 0.82116 1.279 -1.31741 H 1.29808 2.12743 0.19849 Add virtual bond connecting atoms C11 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.82D+00. 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) 2.0204 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0203 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1937 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1859 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5002 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0138 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.873 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8473 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8309 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5599 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4204 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8715 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.998 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.856 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8172 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 96.446 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 100.5817 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1826 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1904 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5022 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8451 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.6133 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4419 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.9965 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8861 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.7948 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8532 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 96.4363 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 100.5739 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8719 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0087 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8171 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0791 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5323 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -91.2181 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7552 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.7916 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 68.458 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -164.504 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -18.1121 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 91.2108 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 35.8183 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.7898 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -68.4668 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -54.9725 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 66.3718 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -177.8774 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) -177.8756 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -56.5314 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 59.2194 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 66.3664 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) -172.2894 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -56.5386 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.9779 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 177.8813 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -66.3811 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -66.3697 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 56.5337 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) 172.2713 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 177.8751 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -59.2215 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 56.5161 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 91.2031 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -18.1505 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -164.5182 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -68.4596 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.8133 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 35.8191 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -91.2014 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 164.5266 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 18.1147 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 68.4598 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -35.8122 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 177.7759 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 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 -1.412464 -0.001752 -0.277675 2 1 0 -1.804061 -0.002372 -1.279721 3 6 0 -0.978657 1.204956 0.256726 4 1 0 -1.303351 2.124158 -0.198664 5 1 0 -0.824248 1.276899 1.317364 6 6 0 -0.975413 -1.207339 0.256810 7 1 0 -0.821236 -1.278922 1.317509 8 1 0 -1.298260 -2.127287 -0.198397 9 6 0 1.412443 0.001780 0.277681 10 1 0 1.803829 0.002212 1.279820 11 6 0 0.978550 -1.205000 -0.256760 12 1 0 1.304157 -2.124086 0.198269 13 1 0 0.824470 -1.277298 -1.317458 14 6 0 0.975452 1.207400 -0.256750 15 1 0 0.821161 1.279004 -1.317411 16 1 0 1.298078 2.127430 0.198491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389215 2.121227 0.000000 4 H 2.130175 2.437525 1.075983 0.000000 5 H 2.127227 3.056373 1.074230 1.801591 0.000000 6 C 1.389290 2.121209 2.412297 3.378443 2.705376 7 H 2.127281 3.056326 2.705493 3.756618 2.555823 8 H 2.130077 2.437285 3.378332 4.251449 3.756421 9 C 2.878981 3.573712 2.676833 3.479502 2.776627 10 H 3.573562 4.423589 3.199304 4.042665 2.921135 11 C 2.676787 3.199326 3.146779 4.036551 3.447864 12 H 3.480065 4.043159 4.036976 5.000423 4.165234 13 H 2.777056 2.921649 3.448320 4.165241 4.022994 14 C 2.676682 3.199330 2.020447 2.456982 2.391983 15 H 2.776773 2.921496 2.392224 2.545473 3.106351 16 H 3.479538 4.042825 2.457208 2.631573 2.545495 6 7 8 9 10 6 C 0.000000 7 H 1.074234 0.000000 8 H 1.075988 1.801457 0.000000 9 C 2.676613 2.776826 3.479581 0.000000 10 H 3.199023 2.921248 4.042629 1.075856 0.000000 11 C 2.020329 2.392282 2.457210 1.389319 2.121208 12 H 2.457700 2.546428 2.632475 2.130102 2.437328 13 H 2.392236 3.106671 2.545733 2.127492 3.056492 14 C 3.146519 3.447923 4.036497 1.389280 2.121258 15 H 3.447862 4.022842 4.164968 2.127260 3.056378 16 H 4.036439 4.164964 5.000111 2.130197 2.437541 11 12 13 14 15 11 C 0.000000 12 H 1.076006 0.000000 13 H 1.074267 1.801271 0.000000 14 C 2.412402 3.378444 2.705850 0.000000 15 H 2.705556 3.756540 2.556305 1.074213 0.000000 16 H 3.378526 4.251519 3.756938 1.076005 1.801453 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 -1.412464 -0.001752 -0.277675 2 1 0 -1.804061 -0.002372 -1.279721 3 6 0 -0.978657 1.204956 0.256726 4 1 0 -1.303351 2.124158 -0.198664 5 1 0 -0.824248 1.276899 1.317364 6 6 0 -0.975413 -1.207339 0.256810 7 1 0 -0.821236 -1.278922 1.317509 8 1 0 -1.298260 -2.127287 -0.198397 9 6 0 1.412443 0.001780 0.277681 10 1 0 1.803829 0.002212 1.279820 11 6 0 0.978550 -1.205000 -0.256760 12 1 0 1.304157 -2.124086 0.198269 13 1 0 0.824470 -1.277298 -1.317458 14 6 0 0.975452 1.207400 -0.256750 15 1 0 0.821161 1.279004 -1.317411 16 1 0 1.298078 2.127429 0.198491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906749 4.0338955 2.4717315 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7613831163 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554472268 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 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-15 1.96D-09 XBig12= 2.31D-02 5.88D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.21D-04 3.30D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.62D-07 9.09D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-10 2.08D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.28D-14 6.35D-08. 1 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.28D-17 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 249 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -10.18064 -10.18063 -10.18062 -10.16428 Alpha occ. eigenvalues -- -10.16427 -0.80947 -0.75412 -0.69867 -0.63359 Alpha occ. eigenvalues -- -0.55681 -0.54560 -0.47459 -0.45426 -0.43562 Alpha occ. eigenvalues -- -0.40537 -0.37427 -0.36275 -0.35922 -0.35145 Alpha occ. eigenvalues -- -0.33797 -0.25146 -0.19863 Alpha virt. eigenvalues -- 0.00313 0.05042 0.11107 0.11488 0.13350 Alpha virt. eigenvalues -- 0.14413 0.15286 0.15850 0.19326 0.19532 Alpha virt. eigenvalues -- 0.20365 0.20556 0.22948 0.31503 0.32010 Alpha virt. eigenvalues -- 0.36212 0.36528 0.50413 0.50718 0.51345 Alpha virt. eigenvalues -- 0.52543 0.57459 0.57526 0.60769 0.63210 Alpha virt. eigenvalues -- 0.63416 0.65705 0.67286 0.73340 0.75327 Alpha virt. eigenvalues -- 0.80037 0.81748 0.82561 0.85336 0.87111 Alpha virt. eigenvalues -- 0.87620 0.88490 0.91305 0.95032 0.95387 Alpha virt. eigenvalues -- 0.96033 0.97171 0.99104 1.07665 1.17182 Alpha virt. eigenvalues -- 1.18917 1.22754 1.23589 1.37992 1.39787 Alpha virt. eigenvalues -- 1.41908 1.54300 1.56231 1.56343 1.73335 Alpha virt. eigenvalues -- 1.74432 1.74767 1.79711 1.81794 1.90158 Alpha virt. eigenvalues -- 1.99383 2.02591 2.04830 2.07425 2.08757 Alpha virt. eigenvalues -- 2.10250 2.24499 2.27066 2.27319 2.27769 Alpha virt. eigenvalues -- 2.30196 2.31002 2.33058 2.50893 2.54257 Alpha virt. eigenvalues -- 2.60296 2.60515 2.77896 2.81348 2.86792 Alpha virt. eigenvalues -- 2.89750 4.17400 4.27040 4.28239 4.41850 Alpha virt. eigenvalues -- 4.42270 4.51022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786343 0.379947 0.566743 -0.028272 -0.033454 0.566623 2 H 0.379947 0.617830 -0.054911 -0.007556 0.005999 -0.054916 3 C 0.566743 -0.054911 5.088239 0.362211 0.377043 -0.046238 4 H -0.028272 -0.007556 0.362211 0.574588 -0.042431 0.005826 5 H -0.033454 0.005999 0.377043 -0.042431 0.571783 -0.009279 6 C 0.566623 -0.054916 -0.046238 0.005826 -0.009279 5.088265 7 H -0.033459 0.005999 -0.009277 -0.000096 0.005324 0.377042 8 H -0.028274 -0.007558 0.005826 -0.000231 -0.000096 0.362203 9 C -0.052467 -0.000375 -0.038322 0.001937 -0.006985 -0.038335 10 H -0.000375 0.000027 -0.001123 -0.000045 0.001553 -0.001125 11 C -0.038313 -0.001123 -0.023379 0.000594 -0.000205 0.137426 12 H 0.001937 -0.000045 0.000594 -0.000002 -0.000044 -0.008686 13 H -0.006976 0.001551 -0.000203 -0.000044 0.000080 -0.020639 14 C -0.038335 -0.001125 0.137278 -0.008702 -0.020639 -0.023395 15 H -0.006978 0.001552 -0.020627 -0.002028 0.002260 -0.000205 16 H 0.001938 -0.000045 -0.008694 -0.000774 -0.002028 0.000595 7 8 9 10 11 12 1 C -0.033459 -0.028274 -0.052467 -0.000375 -0.038313 0.001937 2 H 0.005999 -0.007558 -0.000375 0.000027 -0.001123 -0.000045 3 C -0.009277 0.005826 -0.038322 -0.001123 -0.023379 0.000594 4 H -0.000096 -0.000231 0.001937 -0.000045 0.000594 -0.000002 5 H 0.005324 -0.000096 -0.006985 0.001553 -0.000205 -0.000044 6 C 0.377042 0.362203 -0.038335 -0.001125 0.137426 -0.008686 7 H 0.571801 -0.042435 -0.006982 0.001553 -0.020634 -0.002024 8 H -0.042435 0.574625 0.001937 -0.000045 -0.008705 -0.000772 9 C -0.006982 0.001937 4.786399 0.379946 0.566605 -0.028269 10 H 0.001553 -0.000045 0.379946 0.617822 -0.054911 -0.007558 11 C -0.020634 -0.008705 0.566605 -0.054911 5.088268 0.362193 12 H -0.002024 -0.000772 -0.028269 -0.007558 0.362193 0.574651 13 H 0.002259 -0.002026 -0.033443 0.005997 0.377036 -0.042463 14 C -0.000205 0.000595 0.566744 -0.054912 -0.046248 0.005824 15 H 0.000080 -0.000044 -0.033450 0.005998 -0.009277 -0.000096 16 H -0.000044 -0.000002 -0.028272 -0.007556 0.005825 -0.000231 13 14 15 16 1 C -0.006976 -0.038335 -0.006978 0.001938 2 H 0.001551 -0.001125 0.001552 -0.000045 3 C -0.000203 0.137278 -0.020627 -0.008694 4 H -0.000044 -0.008702 -0.002028 -0.000774 5 H 0.000080 -0.020639 0.002260 -0.002028 6 C -0.020639 -0.023395 -0.000205 0.000595 7 H 0.002259 -0.000205 0.000080 -0.000044 8 H -0.002026 0.000595 -0.000044 -0.000002 9 C -0.033443 0.566744 -0.033450 -0.028272 10 H 0.005997 -0.054912 0.005998 -0.007556 11 C 0.377036 -0.046248 -0.009277 0.005825 12 H -0.042463 0.005824 -0.000096 -0.000231 13 H 0.571827 -0.009273 0.005319 -0.000096 14 C -0.009273 5.088332 0.377042 0.362198 15 H 0.005319 0.377042 0.571789 -0.042446 16 H -0.000096 0.362198 -0.042446 0.574627 Mulliken charges: 1 1 C -0.036628 2 H 0.114747 3 C -0.335159 4 H 0.145025 5 H 0.151120 6 C -0.335162 7 H 0.151099 8 H 0.145004 9 C -0.036669 10 H 0.114754 11 C -0.335152 12 H 0.144989 13 H 0.151096 14 C -0.335181 15 H 0.151111 16 H 0.145007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078120 3 C -0.039014 6 C -0.039060 9 C 0.078085 11 C -0.039067 14 C -0.039064 APT charges: 1 1 C -0.409408 2 H 0.421574 3 C -0.869932 4 H 0.496876 5 H 0.367060 6 C -0.870299 7 H 0.367188 8 H 0.496907 9 C -0.409333 10 H 0.421521 11 C -0.870421 12 H 0.497037 13 H 0.367294 14 C -0.870144 15 H 0.367172 16 H 0.496909 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012166 3 C -0.005996 6 C -0.006204 9 C 0.012188 11 C -0.006090 14 C -0.006064 Electronic spatial extent (au): = 567.5768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0004 Z= -0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2010 YY= -35.4642 ZZ= -36.1376 XY= -0.0092 XZ= 1.7057 YZ= 0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2668 YY= 2.4701 ZZ= 1.7967 XY= -0.0092 XZ= 1.7057 YZ= 0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0047 ZZZ= 0.0007 XYY= 0.0017 XXY= -0.0050 XXZ= -0.0011 XZZ= -0.0003 YZZ= 0.0001 YYZ= -0.0030 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7029 YYYY= -312.4265 ZZZZ= -90.7561 XXXY= -0.0593 XXXZ= 10.3573 YYYX= -0.0192 YYYZ= 0.0156 ZZZX= 1.5178 ZZZY= 0.0025 XXYY= -110.9192 XXZZ= -72.9738 YYZZ= -69.1458 XXYZ= 0.0036 YYXZ= 3.5245 ZZXY= -0.0011 N-N= 2.317613831163D+02 E-N=-1.005918069041D+03 KE= 2.325127977708D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.989 -0.002 120.963 11.617 0.017 77.543 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 -0.009023408 -0.000023150 0.004121748 2 1 -0.002593878 0.000002508 -0.009830465 3 6 0.005850484 0.002164832 -0.004182855 4 1 -0.003758531 0.008019441 -0.002736919 5 1 0.000679508 0.001059068 0.009248625 6 6 0.005843885 -0.002165379 -0.004188440 7 1 0.000704611 -0.001044307 0.009249777 8 1 -0.003718313 -0.008034792 -0.002746720 9 6 0.008992961 0.000030715 -0.004159982 10 1 0.002602600 0.000007326 0.009819476 11 6 -0.005826867 -0.002170850 0.004171717 12 1 0.003709453 -0.008013017 0.002775654 13 1 -0.000694521 -0.001009686 -0.009232735 14 6 -0.005783094 0.002118496 0.004202931 15 1 -0.000703054 0.001042836 -0.009262416 16 1 0.003718164 0.008015958 0.002750604 ------------------------------------------------------------------- Cartesian Forces: Max 0.009830465 RMS 0.005242401 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012680267 RMS 0.004218870 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03858 0.00490 0.00821 0.00997 0.01195 Eigenvalues --- 0.01536 0.02510 0.02618 0.03856 0.03977 Eigenvalues --- 0.04160 0.04305 0.05333 0.05413 0.05420 Eigenvalues --- 0.05606 0.05684 0.05846 0.06159 0.06830 Eigenvalues --- 0.06984 0.07276 0.08292 0.10891 0.11934 Eigenvalues --- 0.13777 0.14647 0.15279 0.37524 0.37938 Eigenvalues --- 0.38061 0.38168 0.38195 0.38307 0.38315 Eigenvalues --- 0.38601 0.38673 0.38733 0.38941 0.45588 Eigenvalues --- 0.49275 0.51984 Eigenvectors required to have negative eigenvalues: R9 R6 D42 D11 D4 1 0.56483 -0.56454 0.11328 0.11324 0.11318 D35 D1 D8 D39 D32 1 0.11306 0.11035 0.11027 0.11027 0.11026 RFO step: Lambda0=1.669271444D-08 Lambda=-4.48787242D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01620803 RMS(Int)= 0.00045497 Iteration 2 RMS(Cart)= 0.00033201 RMS(Int)= 0.00027391 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.01011 0.00000 0.02610 0.02610 2.05915 R2 2.62523 0.01268 0.00000 0.02849 0.02849 2.65373 R3 2.62538 0.01267 0.00000 0.02835 0.02835 2.65373 R4 2.03331 0.00915 0.00000 0.02416 0.02416 2.05748 R5 2.03000 0.00929 0.00000 0.02480 0.02480 2.05480 R6 3.81809 0.00280 0.00000 -0.04504 -0.04505 3.77305 R7 2.03001 0.00930 0.00000 0.02479 0.02479 2.05480 R8 2.03332 0.00915 0.00000 0.02416 0.02416 2.05748 R9 3.81787 0.00274 0.00000 -0.04478 -0.04478 3.77309 R10 2.03307 0.01010 0.00000 0.02608 0.02608 2.05916 R11 2.62543 0.01264 0.00000 0.02831 0.02831 2.65374 R12 2.62536 0.01262 0.00000 0.02837 0.02837 2.65373 R13 2.03336 0.00914 0.00000 0.02413 0.02413 2.05748 R14 2.03007 0.00928 0.00000 0.02474 0.02474 2.05481 R15 2.02997 0.00931 0.00000 0.02482 0.02482 2.05479 R16 2.03335 0.00914 0.00000 0.02413 0.02413 2.05748 A1 2.06287 -0.00026 0.00000 -0.00640 -0.00676 2.05610 A2 2.06273 -0.00024 0.00000 -0.00628 -0.00665 2.05608 A3 2.10313 0.00017 0.00000 -0.00436 -0.00501 2.09811 A4 2.07718 0.00005 0.00000 -0.00697 -0.00768 2.06951 A5 2.07472 -0.00031 0.00000 -0.01063 -0.01117 2.06356 A6 1.77757 0.00057 0.00000 0.02122 0.02121 1.79878 A7 1.98672 -0.00043 0.00000 -0.01503 -0.01558 1.97115 A8 1.75510 0.00087 0.00000 0.02448 0.02446 1.77956 A9 1.68285 -0.00025 0.00000 0.01208 0.01220 1.69506 A10 2.07470 -0.00031 0.00000 -0.01058 -0.01110 2.06360 A11 2.07691 0.00006 0.00000 -0.00671 -0.00740 2.06951 A12 1.77772 0.00057 0.00000 0.02106 0.02105 1.79878 A13 1.98649 -0.00042 0.00000 -0.01482 -0.01535 1.97113 A14 1.68330 -0.00026 0.00000 0.01160 0.01173 1.69503 A15 1.75548 0.00086 0.00000 0.02409 0.02406 1.77955 A16 2.06268 -0.00024 0.00000 -0.00622 -0.00659 2.05609 A17 2.06281 -0.00025 0.00000 -0.00637 -0.00673 2.05608 A18 2.10316 0.00017 0.00000 -0.00441 -0.00506 2.09810 A19 1.77753 0.00061 0.00000 0.02125 0.02125 1.79878 A20 1.75603 0.00081 0.00000 0.02360 0.02358 1.77961 A21 1.68323 -0.00026 0.00000 0.01170 0.01184 1.69507 A22 2.07688 0.00006 0.00000 -0.00669 -0.00737 2.06951 A23 2.07495 -0.00034 0.00000 -0.01086 -0.01139 2.06357 A24 1.98609 -0.00039 0.00000 -0.01448 -0.01500 1.97109 A25 1.77767 0.00058 0.00000 0.02112 0.02112 1.79879 A26 1.68313 -0.00026 0.00000 0.01179 0.01191 1.69504 A27 1.75535 0.00086 0.00000 0.02421 0.02420 1.77954 A28 2.07471 -0.00031 0.00000 -0.01060 -0.01113 2.06358 A29 2.07709 0.00005 0.00000 -0.00688 -0.00757 2.06952 A30 1.98648 -0.00041 0.00000 -0.01482 -0.01536 1.97113 D1 0.31554 0.00130 0.00000 0.05619 0.05597 0.37151 D2 2.87163 -0.00011 0.00000 -0.00859 -0.00841 2.86322 D3 -1.59206 -0.00016 0.00000 0.01527 0.01524 -1.57682 D4 3.10241 0.00023 0.00000 0.00142 0.00128 3.10369 D5 -0.62468 -0.00117 0.00000 -0.06335 -0.06310 -0.68778 D6 1.19482 -0.00122 0.00000 -0.03949 -0.03946 1.15536 D7 -2.87114 0.00009 0.00000 0.00808 0.00791 -2.86323 D8 -0.31612 -0.00128 0.00000 -0.05556 -0.05536 -0.37148 D9 1.59193 0.00016 0.00000 -0.01513 -0.01510 1.57683 D10 0.62515 0.00116 0.00000 0.06287 0.06263 0.68777 D11 -3.10302 -0.00021 0.00000 -0.00078 -0.00064 -3.10366 D12 -1.19497 0.00123 0.00000 0.03965 0.03962 -1.15535 D13 -0.95945 0.00065 0.00000 0.01220 0.01246 -0.94699 D14 1.15841 0.00039 0.00000 0.01022 0.01038 1.16878 D15 -3.10455 0.00008 0.00000 0.00310 0.00313 -3.10142 D16 -3.10452 0.00008 0.00000 0.00308 0.00311 -3.10141 D17 -0.98666 -0.00019 0.00000 0.00110 0.00102 -0.98564 D18 1.03357 -0.00050 0.00000 -0.00601 -0.00622 1.02735 D19 1.15831 0.00040 0.00000 0.01029 0.01045 1.16876 D20 -3.00702 0.00013 0.00000 0.00831 0.00836 -2.99865 D21 -0.98678 -0.00018 0.00000 0.00119 0.00112 -0.98567 D22 0.95954 -0.00067 0.00000 -0.01230 -0.01257 0.94698 D23 3.10461 -0.00008 0.00000 -0.00316 -0.00319 3.10142 D24 -1.15857 -0.00039 0.00000 -0.01006 -0.01022 -1.16879 D25 -1.15837 -0.00040 0.00000 -0.01028 -0.01043 -1.16880 D26 0.98670 0.00018 0.00000 -0.00114 -0.00106 0.98564 D27 3.00670 -0.00012 0.00000 -0.00803 -0.00809 2.99861 D28 3.10451 -0.00008 0.00000 -0.00309 -0.00312 3.10139 D29 -1.03361 0.00050 0.00000 0.00605 0.00626 -1.02735 D30 0.98639 0.00020 0.00000 -0.00085 -0.00077 0.98562 D31 1.59179 0.00015 0.00000 -0.01508 -0.01505 1.57675 D32 -0.31679 -0.00127 0.00000 -0.05506 -0.05486 -0.37165 D33 -2.87138 0.00010 0.00000 0.00828 0.00811 -2.86328 D34 -1.19485 0.00122 0.00000 0.03953 0.03950 -1.15534 D35 -3.10343 -0.00020 0.00000 -0.00045 -0.00031 -3.10374 D36 0.62516 0.00116 0.00000 0.06290 0.06266 0.68782 D37 -1.59177 -0.00016 0.00000 0.01506 0.01503 -1.57674 D38 2.87153 -0.00010 0.00000 -0.00840 -0.00823 2.86330 D39 0.31616 0.00128 0.00000 0.05563 0.05542 0.37158 D40 1.19485 -0.00123 0.00000 -0.03953 -0.03950 1.15535 D41 -0.62504 -0.00116 0.00000 -0.06299 -0.06275 -0.68779 D42 3.10277 0.00022 0.00000 0.00104 0.00090 3.10367 Item Value Threshold Converged? Maximum Force 0.012680 0.000450 NO RMS Force 0.004219 0.000300 NO Maximum Displacement 0.036872 0.001800 NO RMS Displacement 0.016068 0.001200 NO Predicted change in Energy=-2.370592D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429974 -0.001826 -0.274331 2 1 0 -1.817947 -0.002353 -1.292579 3 6 0 -0.967989 1.216228 0.250029 4 1 0 -1.318724 2.143439 -0.200176 5 1 0 -0.828973 1.293470 1.325689 6 6 0 -0.964921 -1.218682 0.250091 7 1 0 -0.825687 -1.295558 1.325747 8 1 0 -1.313297 -2.146799 -0.200085 9 6 0 1.430040 0.001807 0.274318 10 1 0 1.817942 0.002331 1.292595 11 6 0 0.968055 -1.216252 -0.250045 12 1 0 1.318837 -2.143468 0.200123 13 1 0 0.829052 -1.293515 -1.325710 14 6 0 0.964964 1.218658 -0.250108 15 1 0 0.825739 1.295510 -1.325766 16 1 0 1.313333 2.146790 0.200044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089657 0.000000 3 C 1.404293 2.141730 0.000000 4 H 2.149427 2.459063 1.088770 0.000000 5 H 2.144541 3.084242 1.087352 1.813992 0.000000 6 C 1.404291 2.141714 2.434912 3.410539 2.736111 7 H 2.144565 3.084249 2.736145 3.794500 2.589031 8 H 2.149427 2.459037 3.410541 4.290241 3.794470 9 C 2.912166 3.606190 2.688113 3.516737 2.806584 10 H 3.606138 4.461259 3.212772 4.080611 2.945216 11 C 2.688116 3.212823 3.148857 4.064403 3.465682 12 H 3.516774 4.080679 4.064433 5.049211 4.206248 13 H 2.806610 2.945301 3.465706 4.206236 4.058504 14 C 2.688103 3.212819 1.996610 2.464335 2.388921 15 H 2.806570 2.945271 2.388907 2.566059 3.125426 16 H 3.516719 4.080643 2.464320 2.662313 2.566068 6 7 8 9 10 6 C 0.000000 7 H 1.087351 0.000000 8 H 1.088772 1.813984 0.000000 9 C 2.688126 2.806593 3.516741 0.000000 10 H 3.212789 2.945232 4.080626 1.089658 0.000000 11 C 1.996632 2.388916 2.464342 1.404299 2.141726 12 H 2.464401 2.566118 2.662387 2.149436 2.459076 13 H 2.388951 3.125442 2.566084 2.144560 3.084257 14 C 3.148854 3.465694 4.064391 1.404295 2.141718 15 H 3.465682 4.058493 4.206201 2.144555 3.084249 16 H 4.064400 4.206230 5.049178 2.149439 2.459065 11 12 13 14 15 11 C 0.000000 12 H 1.088774 0.000000 13 H 1.087357 1.813966 0.000000 14 C 2.434912 3.410546 2.736129 0.000000 15 H 2.736125 3.794476 2.589027 1.087350 0.000000 16 H 3.410550 4.290261 3.794490 1.088773 1.813980 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 -1.431470 -0.000095 -0.266568 2 1 0 -1.824956 -0.000134 -1.282698 3 6 0 -0.965191 1.217393 0.255301 4 1 0 -1.317250 2.145034 -0.192982 5 1 0 -0.820254 1.294444 1.330192 6 6 0 -0.965039 -1.217519 0.255306 7 1 0 -0.820069 -1.294586 1.330191 8 1 0 -1.316962 -2.145208 -0.192989 9 6 0 1.431479 0.000101 0.266572 10 1 0 1.824894 0.000136 1.282731 11 6 0 0.965199 -1.217393 -0.255300 12 1 0 1.317305 -2.145038 0.192946 13 1 0 0.820276 -1.294465 -1.330196 14 6 0 0.965025 1.217519 -0.255306 15 1 0 0.820063 1.294562 -1.330192 16 1 0 1.316940 2.145223 0.192966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5176950 4.0192427 2.4440890 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2087621636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-2108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000008 -0.002838 0.000601 Ang= -0.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556905359 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 -0.001425122 -0.000003659 0.000804480 2 1 0.000118298 0.000001138 -0.000601930 3 6 0.001307348 0.000201223 -0.000735981 4 1 -0.000280752 0.000419052 -0.000031022 5 1 -0.000137275 0.000161212 0.000507767 6 6 0.001310085 -0.000203731 -0.000738249 7 1 -0.000138040 -0.000158545 0.000508396 8 1 -0.000280193 -0.000418137 -0.000030742 9 6 0.001417479 -0.000001487 -0.000804559 10 1 -0.000115325 -0.000000618 0.000600026 11 6 -0.001299788 -0.000201463 0.000732309 12 1 0.000276748 -0.000416665 0.000034799 13 1 0.000136304 -0.000157109 -0.000505345 14 6 -0.001307916 0.000202658 0.000738385 15 1 0.000138247 0.000159210 -0.000509800 16 1 0.000279901 0.000416919 0.000031466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001425122 RMS 0.000603192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000855662 RMS 0.000268463 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03856 0.00490 0.00872 0.01044 0.01195 Eigenvalues --- 0.01539 0.02509 0.02618 0.03854 0.03976 Eigenvalues --- 0.04158 0.04308 0.05332 0.05410 0.05425 Eigenvalues --- 0.05603 0.05682 0.05845 0.06162 0.06826 Eigenvalues --- 0.06981 0.07274 0.08313 0.10883 0.11914 Eigenvalues --- 0.13764 0.14647 0.15269 0.37521 0.37938 Eigenvalues --- 0.37979 0.38168 0.38195 0.38298 0.38314 Eigenvalues --- 0.38518 0.38601 0.38673 0.38940 0.45584 Eigenvalues --- 0.49274 0.51553 Eigenvectors required to have negative eigenvalues: R9 R6 D42 D11 D4 1 0.56646 -0.56614 0.11128 0.11126 0.11117 D35 D1 D8 D32 D39 1 0.11109 0.10802 0.10802 0.10801 0.10797 RFO step: Lambda0=4.839038892D-12 Lambda=-1.31917691D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00572125 RMS(Int)= 0.00006835 Iteration 2 RMS(Cart)= 0.00004935 RMS(Int)= 0.00004913 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05915 0.00052 0.00000 0.00178 0.00178 2.06093 R2 2.65373 0.00086 0.00000 0.00502 0.00502 2.65875 R3 2.65373 0.00085 0.00000 0.00502 0.00502 2.65874 R4 2.05748 0.00046 0.00000 0.00204 0.00204 2.05951 R5 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R6 3.77305 -0.00027 0.00000 -0.04535 -0.04535 3.72769 R7 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R8 2.05748 0.00046 0.00000 0.00203 0.00203 2.05951 R9 3.77309 -0.00027 0.00000 -0.04537 -0.04537 3.72771 R10 2.05916 0.00052 0.00000 0.00177 0.00177 2.06093 R11 2.65374 0.00085 0.00000 0.00500 0.00500 2.65874 R12 2.65373 0.00085 0.00000 0.00502 0.00502 2.65875 R13 2.05748 0.00046 0.00000 0.00203 0.00203 2.05951 R14 2.05481 0.00049 0.00000 0.00222 0.00222 2.05703 R15 2.05479 0.00050 0.00000 0.00223 0.00223 2.05703 R16 2.05748 0.00046 0.00000 0.00203 0.00203 2.05951 A1 2.05610 -0.00006 0.00000 -0.00243 -0.00250 2.05361 A2 2.05608 -0.00006 0.00000 -0.00240 -0.00247 2.05361 A3 2.09811 0.00004 0.00000 -0.00381 -0.00395 2.09417 A4 2.06951 0.00002 0.00000 -0.00454 -0.00462 2.06488 A5 2.06356 -0.00007 0.00000 -0.00397 -0.00409 2.05946 A6 1.79878 0.00008 0.00000 0.00854 0.00856 1.80734 A7 1.97115 -0.00009 0.00000 -0.00641 -0.00650 1.96464 A8 1.77956 0.00009 0.00000 0.00643 0.00643 1.78600 A9 1.69506 0.00005 0.00000 0.00909 0.00910 1.70416 A10 2.06360 -0.00007 0.00000 -0.00400 -0.00413 2.05946 A11 2.06951 0.00002 0.00000 -0.00454 -0.00463 2.06488 A12 1.79878 0.00008 0.00000 0.00853 0.00855 1.80732 A13 1.97113 -0.00009 0.00000 -0.00639 -0.00649 1.96464 A14 1.69503 0.00005 0.00000 0.00912 0.00913 1.70416 A15 1.77955 0.00009 0.00000 0.00646 0.00646 1.78601 A16 2.05609 -0.00006 0.00000 -0.00241 -0.00248 2.05361 A17 2.05608 -0.00006 0.00000 -0.00240 -0.00247 2.05361 A18 2.09810 0.00004 0.00000 -0.00381 -0.00394 2.09416 A19 1.79878 0.00009 0.00000 0.00854 0.00855 1.80734 A20 1.77961 0.00009 0.00000 0.00637 0.00638 1.78599 A21 1.69507 0.00005 0.00000 0.00907 0.00908 1.70415 A22 2.06951 0.00002 0.00000 -0.00454 -0.00462 2.06489 A23 2.06357 -0.00007 0.00000 -0.00397 -0.00410 2.05947 A24 1.97109 -0.00009 0.00000 -0.00636 -0.00645 1.96464 A25 1.79879 0.00008 0.00000 0.00852 0.00854 1.80733 A26 1.69504 0.00005 0.00000 0.00911 0.00912 1.70417 A27 1.77954 0.00009 0.00000 0.00646 0.00646 1.78600 A28 2.06358 -0.00007 0.00000 -0.00399 -0.00412 2.05946 A29 2.06952 0.00002 0.00000 -0.00455 -0.00464 2.06488 A30 1.97113 -0.00009 0.00000 -0.00639 -0.00649 1.96464 D1 0.37151 0.00024 0.00000 0.02009 0.02005 0.39156 D2 2.86322 -0.00002 0.00000 -0.00617 -0.00614 2.85708 D3 -1.57682 0.00007 0.00000 0.00850 0.00850 -1.56832 D4 3.10369 -0.00001 0.00000 -0.00357 -0.00358 3.10011 D5 -0.68778 -0.00027 0.00000 -0.02982 -0.02977 -0.71756 D6 1.15536 -0.00019 0.00000 -0.01515 -0.01513 1.14022 D7 -2.86323 0.00002 0.00000 0.00618 0.00615 -2.85707 D8 -0.37148 -0.00024 0.00000 -0.02011 -0.02008 -0.39155 D9 1.57683 -0.00007 0.00000 -0.00851 -0.00850 1.56833 D10 0.68777 0.00028 0.00000 0.02984 0.02979 0.71757 D11 -3.10366 0.00001 0.00000 0.00354 0.00356 -3.10010 D12 -1.15535 0.00019 0.00000 0.01515 0.01514 -1.14021 D13 -0.94699 0.00012 0.00000 0.00345 0.00347 -0.94352 D14 1.16878 0.00008 0.00000 0.00481 0.00483 1.17361 D15 -3.10142 0.00003 0.00000 0.00231 0.00231 -3.09910 D16 -3.10141 0.00003 0.00000 0.00230 0.00231 -3.09910 D17 -0.98564 -0.00001 0.00000 0.00366 0.00366 -0.98197 D18 1.02735 -0.00006 0.00000 0.00117 0.00115 1.02850 D19 1.16876 0.00009 0.00000 0.00483 0.00485 1.17361 D20 -2.99865 0.00005 0.00000 0.00618 0.00621 -2.99245 D21 -0.98567 0.00000 0.00000 0.00369 0.00370 -0.98197 D22 0.94698 -0.00012 0.00000 -0.00345 -0.00346 0.94352 D23 3.10142 -0.00003 0.00000 -0.00232 -0.00232 3.09910 D24 -1.16879 -0.00008 0.00000 -0.00481 -0.00483 -1.17362 D25 -1.16880 -0.00008 0.00000 -0.00479 -0.00481 -1.17362 D26 0.98564 0.00000 0.00000 -0.00366 -0.00367 0.98197 D27 2.99861 -0.00005 0.00000 -0.00615 -0.00618 2.99244 D28 3.10139 -0.00003 0.00000 -0.00229 -0.00230 3.09909 D29 -1.02735 0.00006 0.00000 -0.00117 -0.00115 -1.02851 D30 0.98562 0.00000 0.00000 -0.00365 -0.00366 0.98196 D31 1.57675 -0.00007 0.00000 -0.00844 -0.00844 1.56831 D32 -0.37165 -0.00024 0.00000 -0.01996 -0.01992 -0.39157 D33 -2.86328 0.00002 0.00000 0.00621 0.00618 -2.85710 D34 -1.15534 0.00019 0.00000 0.01514 0.01512 -1.14022 D35 -3.10374 0.00001 0.00000 0.00362 0.00364 -3.10010 D36 0.68782 0.00027 0.00000 0.02979 0.02974 0.71756 D37 -1.57674 0.00007 0.00000 0.00844 0.00843 -1.56831 D38 2.86330 -0.00002 0.00000 -0.00625 -0.00622 2.85709 D39 0.37158 0.00024 0.00000 0.02004 0.02000 0.39158 D40 1.15535 -0.00019 0.00000 -0.01515 -0.01513 1.14022 D41 -0.68779 -0.00028 0.00000 -0.02983 -0.02978 -0.71757 D42 3.10367 -0.00001 0.00000 -0.00355 -0.00356 3.10011 Item Value Threshold Converged? Maximum Force 0.000856 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.022109 0.001800 NO RMS Displacement 0.005714 0.001200 NO Predicted change in Energy=-6.677812D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429796 -0.001840 -0.271742 2 1 0 -1.814325 -0.002347 -1.292299 3 6 0 -0.956309 1.217147 0.247286 4 1 0 -1.314109 2.143684 -0.201354 5 1 0 -0.826740 1.297716 1.325072 6 6 0 -0.953222 -1.219596 0.247339 7 1 0 -0.823455 -1.299794 1.325129 8 1 0 -1.308668 -2.147056 -0.201265 9 6 0 1.429855 0.001813 0.271723 10 1 0 1.814369 0.002324 1.292286 11 6 0 0.956374 -1.217172 -0.247306 12 1 0 1.314166 -2.143711 0.201336 13 1 0 0.826801 -1.297745 -1.325090 14 6 0 0.953274 1.219568 -0.247362 15 1 0 0.823512 1.299758 -1.325153 16 1 0 1.308719 2.147031 0.201235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090596 0.000000 3 C 1.406950 2.143287 0.000000 4 H 2.149793 2.458826 1.089848 0.000000 5 H 2.145306 3.084821 1.088532 1.811951 0.000000 6 C 1.406947 2.143287 2.436745 3.412216 2.741235 7 H 2.145305 3.084821 2.741239 3.798478 2.597513 8 H 2.149789 2.458824 3.412216 4.290743 3.798475 9 C 2.910837 3.601512 2.677950 3.512941 2.807335 10 H 3.601501 4.455056 3.200700 4.074771 2.941866 11 C 2.677954 3.200716 3.135105 4.056175 3.460712 12 H 3.512940 4.074781 4.056173 5.044972 4.205911 13 H 2.807337 2.941883 3.460712 4.205913 4.061278 14 C 2.677957 3.200715 1.972610 2.448904 2.376364 15 H 2.807353 2.941895 2.376374 2.558233 3.122023 16 H 3.512950 4.074786 2.448910 2.653548 2.558228 6 7 8 9 10 6 C 0.000000 7 H 1.088532 0.000000 8 H 1.089848 1.811950 0.000000 9 C 2.677964 2.807356 3.512956 0.000000 10 H 3.200713 2.941888 4.074787 1.090596 0.000000 11 C 1.972621 2.376376 2.448921 1.406947 2.143285 12 H 2.448908 2.558228 2.653556 2.149793 2.458829 13 H 2.376368 3.122020 2.558230 2.145306 3.084823 14 C 3.135120 3.460734 4.056188 1.406950 2.143289 15 H 3.460732 4.061301 4.205929 2.145304 3.084821 16 H 4.056191 4.205938 5.044988 2.149792 2.458830 11 12 13 14 15 11 C 0.000000 12 H 1.089848 0.000000 13 H 1.088532 1.811949 0.000000 14 C 2.436742 3.412216 2.741233 0.000000 15 H 2.741230 3.798472 2.597505 1.088532 0.000000 16 H 3.412213 4.290746 3.798473 1.089848 1.811949 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 -1.431791 0.000218 -0.261180 2 1 0 -1.823836 0.000283 -1.278874 3 6 0 -0.952753 1.218516 0.254359 4 1 0 -1.312530 2.145572 -0.191618 5 1 0 -0.815125 1.298874 1.331161 6 6 0 -0.953138 -1.218229 0.254356 7 1 0 -0.815541 -1.298638 1.331158 8 1 0 -1.313204 -2.145171 -0.191628 9 6 0 1.431793 -0.000218 0.261182 10 1 0 1.823822 -0.000279 1.278882 11 6 0 0.952760 -1.218514 -0.254358 12 1 0 1.312530 -2.145573 0.191620 13 1 0 0.815128 -1.298876 -1.331159 14 6 0 0.953132 1.218228 -0.254358 15 1 0 0.815540 1.298629 -1.331162 16 1 0 1.313197 2.145173 0.191619 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155694 4.0607849 2.4562967 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5407521803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-2108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 -0.001254 0.000112 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556981073 A.U. after 11 cycles NFock= 11 Conv=0.19D-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 -0.000189982 0.000000792 -0.000053716 2 1 0.000059473 -0.000000060 0.000033489 3 6 0.000194845 0.000156438 -0.000020791 4 1 0.000004135 -0.000019924 0.000028360 5 1 -0.000031832 0.000029185 -0.000018811 6 6 0.000193937 -0.000155874 -0.000020572 7 1 -0.000031098 -0.000029018 -0.000018701 8 1 0.000004786 0.000019687 0.000028097 9 6 0.000189153 -0.000000396 0.000054098 10 1 -0.000058944 0.000000008 -0.000033756 11 6 -0.000193376 -0.000157826 0.000020188 12 1 -0.000004042 0.000020076 -0.000028061 13 1 0.000031894 -0.000028731 0.000018716 14 6 -0.000195726 0.000156159 0.000020612 15 1 0.000031315 0.000029170 0.000018800 16 1 -0.000004539 -0.000019685 -0.000027953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195726 RMS 0.000085581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169352 RMS 0.000043044 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03855 0.00490 0.00777 0.01001 0.01194 Eigenvalues --- 0.01537 0.02508 0.02617 0.03853 0.03974 Eigenvalues --- 0.04156 0.04305 0.05331 0.05407 0.05425 Eigenvalues --- 0.05600 0.05679 0.05843 0.06163 0.06822 Eigenvalues --- 0.06978 0.07272 0.08314 0.10874 0.11893 Eigenvalues --- 0.13750 0.14638 0.15257 0.37518 0.37938 Eigenvalues --- 0.37979 0.38168 0.38195 0.38298 0.38314 Eigenvalues --- 0.38522 0.38601 0.38672 0.38939 0.45581 Eigenvalues --- 0.49274 0.51424 Eigenvectors required to have negative eigenvalues: R9 R6 D42 D11 D4 1 0.56675 -0.56656 0.11058 0.11056 0.11047 D35 D1 D39 D32 D8 1 0.11040 0.10721 0.10715 0.10714 0.10714 RFO step: Lambda0=1.919084336D-11 Lambda=-4.00892228D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133395 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R2 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R3 2.65874 0.00017 0.00000 0.00104 0.00104 2.65978 R4 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R5 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R6 3.72769 -0.00010 0.00000 -0.00957 -0.00957 3.71812 R7 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R8 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R9 3.72771 -0.00010 0.00000 -0.00959 -0.00959 3.71812 R10 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R11 2.65874 0.00017 0.00000 0.00104 0.00104 2.65978 R12 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R13 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R14 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R15 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R16 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 A1 2.05361 -0.00002 0.00000 -0.00048 -0.00048 2.05312 A2 2.05361 -0.00002 0.00000 -0.00048 -0.00049 2.05313 A3 2.09417 0.00003 0.00000 -0.00060 -0.00060 2.09356 A4 2.06488 0.00002 0.00000 -0.00096 -0.00097 2.06392 A5 2.05946 -0.00001 0.00000 -0.00059 -0.00059 2.05887 A6 1.80734 -0.00001 0.00000 0.00142 0.00142 1.80876 A7 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A8 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A9 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A10 2.05946 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A11 2.06488 0.00002 0.00000 -0.00096 -0.00097 2.06392 A12 1.80732 0.00000 0.00000 0.00143 0.00143 1.80876 A13 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A14 1.70416 0.00002 0.00000 0.00191 0.00191 1.70606 A15 1.78601 0.00000 0.00000 0.00103 0.00103 1.78703 A16 2.05361 -0.00002 0.00000 -0.00048 -0.00048 2.05313 A17 2.05361 -0.00002 0.00000 -0.00048 -0.00048 2.05313 A18 2.09416 0.00003 0.00000 -0.00059 -0.00060 2.09356 A19 1.80734 -0.00001 0.00000 0.00142 0.00142 1.80876 A20 1.78599 0.00000 0.00000 0.00104 0.00104 1.78703 A21 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A22 2.06489 0.00002 0.00000 -0.00097 -0.00097 2.06392 A23 2.05947 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A24 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A25 1.80733 0.00000 0.00000 0.00143 0.00143 1.80876 A26 1.70417 0.00002 0.00000 0.00190 0.00190 1.70606 A27 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A28 2.05946 -0.00001 0.00000 -0.00059 -0.00059 2.05887 A29 2.06488 0.00002 0.00000 -0.00097 -0.00097 2.06392 A30 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 D1 0.39156 0.00002 0.00000 0.00325 0.00325 0.39481 D2 2.85708 0.00000 0.00000 -0.00146 -0.00146 2.85562 D3 -1.56832 0.00002 0.00000 0.00148 0.00148 -1.56684 D4 3.10011 0.00000 0.00000 -0.00079 -0.00079 3.09932 D5 -0.71756 -0.00002 0.00000 -0.00550 -0.00550 -0.72306 D6 1.14022 0.00000 0.00000 -0.00256 -0.00256 1.13766 D7 -2.85707 0.00000 0.00000 0.00146 0.00146 -2.85562 D8 -0.39155 -0.00002 0.00000 -0.00326 -0.00326 -0.39482 D9 1.56833 -0.00002 0.00000 -0.00149 -0.00149 1.56684 D10 0.71757 0.00002 0.00000 0.00550 0.00550 0.72306 D11 -3.10010 0.00000 0.00000 0.00077 0.00078 -3.09932 D12 -1.14021 0.00000 0.00000 0.00255 0.00255 -1.13766 D13 -0.94352 0.00003 0.00000 0.00067 0.00067 -0.94285 D14 1.17361 0.00002 0.00000 0.00117 0.00117 1.17478 D15 -3.09910 0.00001 0.00000 0.00070 0.00070 -3.09840 D16 -3.09910 0.00001 0.00000 0.00070 0.00070 -3.09840 D17 -0.98197 0.00001 0.00000 0.00119 0.00120 -0.98078 D18 1.02850 -0.00001 0.00000 0.00073 0.00073 1.02923 D19 1.17361 0.00002 0.00000 0.00117 0.00117 1.17478 D20 -2.99245 0.00002 0.00000 0.00166 0.00166 -2.99078 D21 -0.98197 0.00001 0.00000 0.00120 0.00120 -0.98078 D22 0.94352 -0.00003 0.00000 -0.00067 -0.00067 0.94285 D23 3.09910 -0.00001 0.00000 -0.00070 -0.00070 3.09840 D24 -1.17362 -0.00002 0.00000 -0.00116 -0.00116 -1.17478 D25 -1.17362 -0.00002 0.00000 -0.00116 -0.00116 -1.17478 D26 0.98197 -0.00001 0.00000 -0.00119 -0.00119 0.98078 D27 2.99244 -0.00002 0.00000 -0.00165 -0.00165 2.99078 D28 3.09909 -0.00001 0.00000 -0.00069 -0.00069 3.09840 D29 -1.02851 0.00001 0.00000 -0.00072 -0.00072 -1.02923 D30 0.98196 -0.00001 0.00000 -0.00118 -0.00119 0.98078 D31 1.56831 -0.00002 0.00000 -0.00146 -0.00146 1.56684 D32 -0.39157 -0.00002 0.00000 -0.00324 -0.00324 -0.39481 D33 -2.85710 0.00000 0.00000 0.00148 0.00148 -2.85562 D34 -1.14022 0.00000 0.00000 0.00256 0.00256 -1.13766 D35 -3.10010 0.00000 0.00000 0.00078 0.00078 -3.09932 D36 0.71756 0.00002 0.00000 0.00551 0.00550 0.72306 D37 -1.56831 0.00002 0.00000 0.00147 0.00147 -1.56684 D38 2.85709 0.00000 0.00000 -0.00147 -0.00147 2.85562 D39 0.39158 0.00002 0.00000 0.00324 0.00324 0.39482 D40 1.14022 0.00000 0.00000 -0.00256 -0.00256 1.13767 D41 -0.71757 -0.00002 0.00000 -0.00549 -0.00549 -0.72306 D42 3.10011 0.00000 0.00000 -0.00078 -0.00078 3.09932 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004729 0.001800 NO RMS Displacement 0.001334 0.001200 NO Predicted change in Energy=-2.004420D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429308 -0.001836 -0.271232 2 1 0 -1.813246 -0.002344 -1.291951 3 6 0 -0.953818 1.217416 0.246822 4 1 0 -1.312822 2.143582 -0.201706 5 1 0 -0.826126 1.298861 1.324827 6 6 0 -0.950719 -1.219852 0.246874 7 1 0 -0.822826 -1.300924 1.324883 8 1 0 -1.307372 -2.146946 -0.201612 9 6 0 1.429364 0.001808 0.271212 10 1 0 1.813302 0.002317 1.291931 11 6 0 0.953874 -1.217443 -0.246842 12 1 0 1.312878 -2.143609 0.201686 13 1 0 0.826183 -1.298889 -1.324847 14 6 0 0.950775 1.219824 -0.246895 15 1 0 0.822881 1.300896 -1.324904 16 1 0 1.307429 2.146919 0.201591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407496 2.143421 0.000000 4 H 2.149702 2.458466 1.089883 0.000000 5 H 2.145471 3.084650 1.088592 1.811278 0.000000 6 C 1.407496 2.143422 2.437270 3.412482 2.742521 7 H 2.145469 3.084649 2.742519 3.799367 2.599787 8 H 2.149701 2.458468 3.412481 4.290532 3.799369 9 C 2.909685 3.599725 2.675417 3.511472 2.807078 10 H 3.599725 4.452900 3.197760 4.072913 2.940866 11 C 2.675416 3.197760 3.132336 4.054187 3.459816 12 H 3.511471 4.072913 4.054187 5.043514 4.205637 13 H 2.807079 2.940867 3.459817 4.205638 4.061921 14 C 2.675415 3.197758 1.967546 2.445249 2.373591 15 H 2.807079 2.940866 2.373595 2.555958 3.120946 16 H 3.511472 4.072912 2.445252 2.651108 2.555957 6 7 8 9 10 6 C 0.000000 7 H 1.088592 0.000000 8 H 1.089883 1.811278 0.000000 9 C 2.675414 2.807079 3.511472 0.000000 10 H 3.197757 2.940866 4.072912 1.090539 0.000000 11 C 1.967546 2.373594 2.445252 1.407496 2.143421 12 H 2.445249 2.555958 2.651108 2.149701 2.458466 13 H 2.373591 3.120946 2.555957 2.145470 3.084650 14 C 3.132333 3.459815 4.054186 1.407497 2.143423 15 H 3.459814 4.061920 4.205637 2.145469 3.084650 16 H 4.054186 4.205638 5.043514 2.149701 2.458468 11 12 13 14 15 11 C 0.000000 12 H 1.089883 0.000000 13 H 1.088592 1.811278 0.000000 14 C 2.437269 3.412481 2.742521 0.000000 15 H 2.742518 3.799367 2.599787 1.088592 0.000000 16 H 3.412480 4.290531 3.799368 1.089883 1.811278 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 -1.431388 -0.000030 -0.260183 2 1 0 -1.823193 -0.000037 -1.277908 3 6 0 -0.950391 1.218615 0.254201 4 1 0 -1.311688 2.145238 -0.191532 5 1 0 -0.814281 1.299878 1.331189 6 6 0 -0.950337 -1.218655 0.254200 7 1 0 -0.814229 -1.299910 1.331189 8 1 0 -1.311599 -2.145293 -0.191531 9 6 0 1.431388 0.000030 0.260183 10 1 0 1.823192 0.000037 1.277908 11 6 0 0.950391 -1.218615 -0.254200 12 1 0 1.311688 -2.145238 0.191533 13 1 0 0.814282 -1.299878 -1.331189 14 6 0 0.950337 1.218655 -0.254200 15 1 0 0.814228 1.299909 -1.331190 16 1 0 1.311599 2.145293 0.191530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147757 4.0709073 2.4592541 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6276520764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-2108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000234 -0.000087 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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. SCF Done: E(RB3LYP) = -234.556983030 A.U. after 7 cycles NFock= 7 Conv=0.99D-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 -0.000016242 -0.000000085 -0.000034457 2 1 0.000005158 -0.000000111 0.000007490 3 6 0.000002140 0.000025217 0.000013905 4 1 0.000002191 -0.000006127 -0.000000951 5 1 -0.000004436 -0.000000418 -0.000007436 6 6 0.000001139 -0.000024657 0.000014250 7 1 -0.000004106 0.000000264 -0.000007583 8 1 0.000002416 0.000005983 -0.000001087 9 6 0.000016058 0.000000544 0.000034460 10 1 -0.000005171 0.000000100 -0.000007559 11 6 -0.000001992 -0.000025297 -0.000013854 12 1 -0.000002206 0.000006034 0.000000941 13 1 0.000004385 0.000000390 0.000007330 14 6 -0.000001013 0.000024412 -0.000014157 15 1 0.000004111 -0.000000260 0.000007647 16 1 -0.000002432 -0.000005989 0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034460 RMS 0.000011913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022498 RMS 0.000005439 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03855 0.00490 0.00787 0.01006 0.01194 Eigenvalues --- 0.01538 0.02508 0.02617 0.03852 0.03974 Eigenvalues --- 0.04155 0.04305 0.05330 0.05407 0.05423 Eigenvalues --- 0.05600 0.05679 0.05843 0.06158 0.06821 Eigenvalues --- 0.06978 0.07272 0.08306 0.10872 0.11888 Eigenvalues --- 0.13747 0.14636 0.15255 0.37517 0.37938 Eigenvalues --- 0.37963 0.38168 0.38195 0.38297 0.38314 Eigenvalues --- 0.38513 0.38601 0.38672 0.38939 0.45581 Eigenvalues --- 0.49274 0.51437 Eigenvectors required to have negative eigenvalues: R9 R6 D42 D11 D4 1 -0.56682 0.56663 -0.11045 -0.11044 -0.11034 D35 D1 D39 D32 D8 1 -0.11027 -0.10705 -0.10699 -0.10699 -0.10699 RFO step: Lambda0=1.346145417D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002496 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 0.00002 0.00000 0.00004 0.00004 2.65982 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R4 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R5 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R6 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R7 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R8 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R9 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R10 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R11 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R13 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R14 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R15 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R16 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 A1 2.05312 0.00000 0.00000 0.00001 0.00001 2.05314 A2 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A3 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A4 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06390 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 1.80876 0.00000 0.00000 -0.00001 -0.00001 1.80874 A7 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A8 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A9 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A10 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A11 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A15 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A16 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A17 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A18 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A19 1.80876 0.00000 0.00000 -0.00001 -0.00001 1.80874 A20 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A21 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A22 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A23 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A24 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.70606 0.00000 0.00000 -0.00001 -0.00001 1.70606 A27 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A28 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A29 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D2 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D3 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D4 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D5 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D6 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D7 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D8 -0.39482 0.00000 0.00000 0.00006 0.00006 -0.39476 D9 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D10 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D11 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D12 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D13 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94286 D14 1.17478 0.00000 0.00000 -0.00001 -0.00001 1.17476 D15 -3.09840 0.00000 0.00000 0.00001 0.00001 -3.09840 D16 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D17 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D18 1.02923 0.00000 0.00000 0.00003 0.00003 1.02926 D19 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D20 -2.99078 0.00000 0.00000 -0.00001 -0.00001 -2.99079 D21 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D22 0.94285 0.00000 0.00000 0.00002 0.00002 0.94286 D23 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D24 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D25 -1.17478 0.00000 0.00000 0.00001 0.00001 -1.17476 D26 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D27 2.99078 0.00000 0.00000 0.00001 0.00001 2.99079 D28 3.09840 0.00000 0.00000 -0.00001 -0.00001 3.09840 D29 -1.02923 0.00000 0.00000 -0.00003 -0.00003 -1.02926 D30 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D31 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D32 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D33 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D34 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D35 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D36 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D37 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D38 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D39 0.39482 0.00000 0.00000 -0.00006 -0.00006 0.39476 D40 1.13767 0.00000 0.00000 0.00003 0.00003 1.13770 D41 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D42 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000076 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.393485D-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(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 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) 119.9524 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2538 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9646 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.634 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4945 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.3891 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.75 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9644 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2537 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,11) 97.7503 -DE/DX = 0.0 ! ! A15 A(8,6,11) 102.3893 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6354 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6355 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9524 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.6341 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3891 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.7501 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2537 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9646 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4945 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6341 -DE/DX = 0.0 ! ! A26 A(3,14,15) 97.7503 -DE/DX = 0.0 ! ! A27 A(3,14,16) 102.3893 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9644 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2537 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.6209 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6149 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -89.7735 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.5778 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -41.4282 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 65.1834 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -163.6147 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -22.6213 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 89.7735 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 41.4284 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.5782 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -65.1834 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.0211 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 67.3098 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -177.5254 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.5253 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.1944 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 58.9704 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 67.3099 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -171.3592 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.1943 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.0211 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.5253 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -67.3099 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -67.3098 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.1944 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 171.3592 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 177.5253 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -58.9705 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.1943 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 89.7735 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -22.621 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -163.6149 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -65.1834 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.5779 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 41.4282 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -89.7734 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 163.6147 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 22.6213 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 65.1834 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -41.4284 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.5782 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429308 -0.001836 -0.271232 2 1 0 -1.813246 -0.002344 -1.291951 3 6 0 -0.953818 1.217416 0.246822 4 1 0 -1.312822 2.143582 -0.201706 5 1 0 -0.826126 1.298861 1.324827 6 6 0 -0.950719 -1.219852 0.246874 7 1 0 -0.822826 -1.300924 1.324883 8 1 0 -1.307372 -2.146946 -0.201612 9 6 0 1.429364 0.001808 0.271212 10 1 0 1.813302 0.002317 1.291931 11 6 0 0.953874 -1.217443 -0.246842 12 1 0 1.312878 -2.143609 0.201686 13 1 0 0.826183 -1.298889 -1.324847 14 6 0 0.950775 1.219824 -0.246895 15 1 0 0.822881 1.300896 -1.324904 16 1 0 1.307429 2.146919 0.201591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407496 2.143421 0.000000 4 H 2.149702 2.458466 1.089883 0.000000 5 H 2.145471 3.084650 1.088592 1.811278 0.000000 6 C 1.407496 2.143422 2.437270 3.412482 2.742521 7 H 2.145469 3.084649 2.742519 3.799367 2.599787 8 H 2.149701 2.458468 3.412481 4.290532 3.799369 9 C 2.909685 3.599725 2.675417 3.511472 2.807078 10 H 3.599725 4.452900 3.197760 4.072913 2.940866 11 C 2.675416 3.197760 3.132336 4.054187 3.459816 12 H 3.511471 4.072913 4.054187 5.043514 4.205637 13 H 2.807079 2.940867 3.459817 4.205638 4.061921 14 C 2.675415 3.197758 1.967546 2.445249 2.373591 15 H 2.807079 2.940866 2.373595 2.555958 3.120946 16 H 3.511472 4.072912 2.445252 2.651108 2.555957 6 7 8 9 10 6 C 0.000000 7 H 1.088592 0.000000 8 H 1.089883 1.811278 0.000000 9 C 2.675414 2.807079 3.511472 0.000000 10 H 3.197757 2.940866 4.072912 1.090539 0.000000 11 C 1.967546 2.373594 2.445252 1.407496 2.143421 12 H 2.445249 2.555958 2.651108 2.149701 2.458466 13 H 2.373591 3.120946 2.555957 2.145470 3.084650 14 C 3.132333 3.459815 4.054186 1.407497 2.143423 15 H 3.459814 4.061920 4.205637 2.145469 3.084650 16 H 4.054186 4.205638 5.043514 2.149701 2.458468 11 12 13 14 15 11 C 0.000000 12 H 1.089883 0.000000 13 H 1.088592 1.811278 0.000000 14 C 2.437269 3.412481 2.742521 0.000000 15 H 2.742518 3.799367 2.599787 1.088592 0.000000 16 H 3.412480 4.290531 3.799368 1.089883 1.811278 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 -1.431388 -0.000030 -0.260183 2 1 0 -1.823193 -0.000037 -1.277908 3 6 0 -0.950391 1.218615 0.254201 4 1 0 -1.311688 2.145238 -0.191532 5 1 0 -0.814281 1.299878 1.331189 6 6 0 -0.950337 -1.218655 0.254200 7 1 0 -0.814229 -1.299910 1.331189 8 1 0 -1.311599 -2.145293 -0.191531 9 6 0 1.431388 0.000030 0.260183 10 1 0 1.823192 0.000037 1.277908 11 6 0 0.950391 -1.218615 -0.254200 12 1 0 1.311688 -2.145238 0.191533 13 1 0 0.814282 -1.299878 -1.331189 14 6 0 0.950337 1.218655 -0.254200 15 1 0 0.814228 1.299909 -1.331190 16 1 0 1.311599 2.145293 0.191530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147757 4.0709073 2.4592541 ********************************************************************** 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 -0.69942 -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 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 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 0.31674 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 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 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04006 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831593 0.377856 0.552866 -0.028095 -0.033089 0.552865 2 H 0.377856 0.616931 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552866 -0.053272 5.092113 0.359563 0.375396 -0.047609 4 H -0.028095 -0.007270 0.359563 0.577363 -0.041723 0.005478 5 H -0.033089 0.005619 0.375396 -0.041723 0.575623 -0.008052 6 C 0.552865 -0.053272 -0.047609 0.005478 -0.008052 5.092114 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 -0.055274 -0.000547 -0.040062 0.002172 -0.007663 -0.040063 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040062 -0.001121 -0.021657 0.000565 -0.000150 0.148781 12 H 0.002172 -0.000048 0.000565 -0.000002 -0.000044 -0.009392 13 H -0.007663 0.001524 -0.000150 -0.000044 0.000066 -0.023416 14 C -0.040063 -0.001121 0.148781 -0.009392 -0.023416 -0.021657 15 H -0.007663 0.001524 -0.023416 -0.002091 0.002412 -0.000150 16 H 0.002172 -0.000048 -0.009392 -0.000788 -0.002091 0.000565 7 8 9 10 11 12 1 C -0.033089 -0.028095 -0.055274 -0.000547 -0.040062 0.002172 2 H 0.005619 -0.007270 -0.000547 0.000027 -0.001121 -0.000048 3 C -0.008052 0.005478 -0.040062 -0.001121 -0.021657 0.000565 4 H -0.000122 -0.000204 0.002172 -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 -0.040063 -0.001121 0.148781 -0.009392 7 H 0.575623 -0.041723 -0.007663 0.001524 -0.023416 -0.002091 8 H -0.041723 0.577363 0.002172 -0.000048 -0.009392 -0.000788 9 C -0.007663 0.002172 4.831591 0.377856 0.552866 -0.028095 10 H 0.001524 -0.000048 0.377856 0.616932 -0.053272 -0.007270 11 C -0.023416 -0.009392 0.552866 -0.053272 5.092113 0.359563 12 H -0.002091 -0.000788 -0.028095 -0.007270 0.359563 0.577363 13 H 0.002412 -0.002091 -0.033089 0.005619 0.375396 -0.041723 14 C -0.000150 0.000565 0.552865 -0.053272 -0.047609 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 -0.040063 -0.007663 0.002172 2 H 0.001524 -0.001121 0.001524 -0.000048 3 C -0.000150 0.148781 -0.023416 -0.009392 4 H -0.000044 -0.009392 -0.002091 -0.000788 5 H 0.000066 -0.023416 0.002412 -0.002091 6 C -0.023416 -0.021657 -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 0.552865 -0.033089 -0.028095 10 H 0.005619 -0.053272 0.005619 -0.007270 11 C 0.375396 -0.047609 -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 5.092114 0.375396 0.359563 15 H 0.004809 0.375396 0.575624 -0.041723 16 H -0.000122 0.359563 -0.041723 0.577363 Mulliken charges: 1 1 C -0.045885 2 H 0.114868 3 C -0.330029 4 H 0.144637 5 H 0.150901 6 C -0.330030 7 H 0.150900 8 H 0.144637 9 C -0.045883 10 H 0.114868 11 C -0.330029 12 H 0.144637 13 H 0.150901 14 C -0.330029 15 H 0.150900 16 H 0.144637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068983 3 C -0.034491 6 C -0.034492 9 C 0.068984 11 C -0.034492 14 C -0.034492 Electronic spatial extent (au): = 571.0628 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= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= -0.0001 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= -0.0001 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= -386.0146 YYYY= -319.8184 ZZZZ= -91.2957 XXXY= -0.0010 XXXZ= 10.2055 YYYX= -0.0002 YYYZ= 0.0002 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6284 XXYZ= 0.0001 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306276520764D+02 E-N=-1.003390449996D+03 KE= 2.321956808039D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RB3LYP|6-31G(d)|C6H10|YQ711|03-Dec- 2013|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-1.4293082758,-0.0018355464,-0.2712324484|H,-1.8 132462847,-0.0023441915,-1.291950854|C,-0.9538178025,1.2174156289,0.24 68217555|H,-1.3128221775,2.1435817944,-0.2017063331|H,-0.8261264987,1. 2988611493,1.3248266146|C,-0.9507190342,-1.219852043,0.2468737912|H,-0 .8228255544,-1.3009240173,1.3248830552|H,-1.3073722299,-2.1469463036,- 0.2016124014|C,1.429364281,0.0018079284,0.2712120179|H,1.813301901,0.0 023169287,1.2919305625|C,0.9538739219,-1.2174428656,-0.2468420782|H,1. 3128783362,-2.1436087243,0.2016863669|H,0.8261831886,-1.298888573,-1.3 248468468|C,0.9507752342,1.2198244691,-0.2468947709|H,0.8228814801,1.3 008960045,-1.3249041244|H,1.3074285547,2.1469188415,0.2015910333||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-234.556983|RMSD=9.875e-009|RMSF=1.1 91e-005|Dipole=0.0000035,0.0000005,0.0000006|Quadrupole=-3.2151384,1.9 222746,1.2928638,-0.006501,1.2073416,0.0015208|PG=C01 [X(C6H10)]||@ Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 3 minutes 9.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 19:10:20 2013. 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=1,140=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; Structure from the checkpoint file: "C:\G09W\Scratch\Gau-2108.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4293082758,-0.0018355464,-0.2712324484 H,0,-1.8132462847,-0.0023441915,-1.291950854 C,0,-0.9538178025,1.2174156289,0.2468217555 H,0,-1.3128221775,2.1435817944,-0.2017063331 H,0,-0.8261264987,1.2988611493,1.3248266146 C,0,-0.9507190342,-1.219852043,0.2468737912 H,0,-0.8228255544,-1.3009240173,1.3248830552 H,0,-1.3073722299,-2.1469463036,-0.2016124014 C,0,1.429364281,0.0018079284,0.2712120179 H,0,1.813301901,0.0023169287,1.2919305625 C,0,0.9538739219,-1.2174428656,-0.2468420782 H,0,1.3128783362,-2.1436087243,0.2016863669 H,0,0.8261831886,-1.298888573,-1.3248468468 C,0,0.9507752342,1.2198244691,-0.2468947709 H,0,0.8228814801,1.3008960045,-1.3249041244 H,0,1.3074285547,2.1469188415,0.2015910333 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(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0899 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.9675 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4075 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4075 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! R16 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) 119.9524 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2538 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9646 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 103.634 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.4945 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 102.3891 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 97.75 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 117.9644 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.2537 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 103.6341 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4945 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 97.7503 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 102.3893 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6354 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.6355 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.9524 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 103.6341 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 102.3891 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 97.7501 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.2537 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 117.9646 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.4945 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 103.6341 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 97.7503 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 102.3893 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 117.9644 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.2537 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4945 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 22.6209 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 163.6149 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -89.7735 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.5778 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -41.4282 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 65.1834 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -163.6147 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -22.6213 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 89.7735 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 41.4284 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.5782 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -65.1834 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -54.0211 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 67.3098 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -177.5254 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) -177.5253 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -56.1944 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 58.9704 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 67.3099 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) -171.3592 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -56.1943 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.0211 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 177.5253 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -67.3099 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -67.3098 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 56.1944 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) 171.3592 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 177.5253 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -58.9705 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 56.1943 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 89.7735 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -22.621 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -163.6149 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -65.1834 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.5779 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 41.4282 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -89.7734 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 163.6147 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 22.6213 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 65.1834 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -41.4284 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 177.5782 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 -1.429308 -0.001836 -0.271232 2 1 0 -1.813246 -0.002344 -1.291951 3 6 0 -0.953818 1.217416 0.246822 4 1 0 -1.312822 2.143582 -0.201706 5 1 0 -0.826126 1.298861 1.324827 6 6 0 -0.950719 -1.219852 0.246874 7 1 0 -0.822826 -1.300924 1.324883 8 1 0 -1.307372 -2.146946 -0.201612 9 6 0 1.429364 0.001808 0.271212 10 1 0 1.813302 0.002317 1.291931 11 6 0 0.953874 -1.217443 -0.246842 12 1 0 1.312878 -2.143609 0.201686 13 1 0 0.826183 -1.298889 -1.324847 14 6 0 0.950775 1.219824 -0.246895 15 1 0 0.822881 1.300896 -1.324904 16 1 0 1.307429 2.146919 0.201591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407496 2.143421 0.000000 4 H 2.149702 2.458466 1.089883 0.000000 5 H 2.145471 3.084650 1.088592 1.811278 0.000000 6 C 1.407496 2.143422 2.437270 3.412482 2.742521 7 H 2.145469 3.084649 2.742519 3.799367 2.599787 8 H 2.149701 2.458468 3.412481 4.290532 3.799369 9 C 2.909685 3.599725 2.675417 3.511472 2.807078 10 H 3.599725 4.452900 3.197760 4.072913 2.940866 11 C 2.675416 3.197760 3.132336 4.054187 3.459816 12 H 3.511471 4.072913 4.054187 5.043514 4.205637 13 H 2.807079 2.940867 3.459817 4.205638 4.061921 14 C 2.675415 3.197758 1.967546 2.445249 2.373591 15 H 2.807079 2.940866 2.373595 2.555958 3.120946 16 H 3.511472 4.072912 2.445252 2.651108 2.555957 6 7 8 9 10 6 C 0.000000 7 H 1.088592 0.000000 8 H 1.089883 1.811278 0.000000 9 C 2.675414 2.807079 3.511472 0.000000 10 H 3.197757 2.940866 4.072912 1.090539 0.000000 11 C 1.967546 2.373594 2.445252 1.407496 2.143421 12 H 2.445249 2.555958 2.651108 2.149701 2.458466 13 H 2.373591 3.120946 2.555957 2.145470 3.084650 14 C 3.132333 3.459815 4.054186 1.407497 2.143423 15 H 3.459814 4.061920 4.205637 2.145469 3.084650 16 H 4.054186 4.205638 5.043514 2.149701 2.458468 11 12 13 14 15 11 C 0.000000 12 H 1.089883 0.000000 13 H 1.088592 1.811278 0.000000 14 C 2.437269 3.412481 2.742521 0.000000 15 H 2.742518 3.799367 2.599787 1.088592 0.000000 16 H 3.412480 4.290531 3.799368 1.089883 1.811278 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 -1.431388 -0.000030 -0.260183 2 1 0 -1.823193 -0.000037 -1.277908 3 6 0 -0.950391 1.218615 0.254201 4 1 0 -1.311688 2.145238 -0.191532 5 1 0 -0.814281 1.299878 1.331189 6 6 0 -0.950337 -1.218655 0.254200 7 1 0 -0.814229 -1.299910 1.331189 8 1 0 -1.311599 -2.145293 -0.191531 9 6 0 1.431388 0.000030 0.260183 10 1 0 1.823192 0.000037 1.277908 11 6 0 0.950391 -1.218615 -0.254200 12 1 0 1.311688 -2.145238 0.191533 13 1 0 0.814282 -1.299878 -1.331189 14 6 0 0.950337 1.218655 -0.254200 15 1 0 0.814228 1.299909 -1.331190 16 1 0 1.311599 2.145293 0.191530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147757 4.0709073 2.4592541 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6276520764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-2108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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. SCF Done: E(RB3LYP) = -234.556983030 A.U. after 3 cycles NFock= 3 Conv=0.33D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 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. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -0.69942 -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 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 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 0.31674 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 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 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04006 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831592 0.377856 0.552866 -0.028095 -0.033089 0.552865 2 H 0.377856 0.616932 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552866 -0.053272 5.092113 0.359563 0.375396 -0.047609 4 H -0.028095 -0.007270 0.359563 0.577363 -0.041723 0.005478 5 H -0.033089 0.005619 0.375396 -0.041723 0.575623 -0.008052 6 C 0.552865 -0.053272 -0.047609 0.005478 -0.008052 5.092114 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 -0.055274 -0.000547 -0.040062 0.002172 -0.007663 -0.040063 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040062 -0.001121 -0.021657 0.000565 -0.000150 0.148781 12 H 0.002172 -0.000048 0.000565 -0.000002 -0.000044 -0.009392 13 H -0.007663 0.001524 -0.000150 -0.000044 0.000066 -0.023416 14 C -0.040063 -0.001121 0.148781 -0.009392 -0.023416 -0.021657 15 H -0.007663 0.001524 -0.023416 -0.002091 0.002412 -0.000150 16 H 0.002172 -0.000048 -0.009392 -0.000788 -0.002091 0.000565 7 8 9 10 11 12 1 C -0.033089 -0.028095 -0.055274 -0.000547 -0.040062 0.002172 2 H 0.005619 -0.007270 -0.000547 0.000027 -0.001121 -0.000048 3 C -0.008052 0.005478 -0.040062 -0.001121 -0.021657 0.000565 4 H -0.000122 -0.000204 0.002172 -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 -0.040063 -0.001121 0.148781 -0.009392 7 H 0.575624 -0.041723 -0.007663 0.001524 -0.023416 -0.002091 8 H -0.041723 0.577363 0.002172 -0.000048 -0.009392 -0.000788 9 C -0.007663 0.002172 4.831592 0.377856 0.552866 -0.028095 10 H 0.001524 -0.000048 0.377856 0.616932 -0.053272 -0.007270 11 C -0.023416 -0.009392 0.552866 -0.053272 5.092113 0.359563 12 H -0.002091 -0.000788 -0.028095 -0.007270 0.359563 0.577363 13 H 0.002412 -0.002091 -0.033089 0.005619 0.375396 -0.041723 14 C -0.000150 0.000565 0.552865 -0.053272 -0.047609 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 -0.040063 -0.007663 0.002172 2 H 0.001524 -0.001121 0.001524 -0.000048 3 C -0.000150 0.148781 -0.023416 -0.009392 4 H -0.000044 -0.009392 -0.002091 -0.000788 5 H 0.000066 -0.023416 0.002412 -0.002091 6 C -0.023416 -0.021657 -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 0.552865 -0.033089 -0.028095 10 H 0.005619 -0.053272 0.005619 -0.007270 11 C 0.375396 -0.047609 -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 5.092114 0.375396 0.359563 15 H 0.004809 0.375396 0.575624 -0.041723 16 H -0.000122 0.359563 -0.041723 0.577363 Mulliken charges: 1 1 C -0.045884 2 H 0.114868 3 C -0.330029 4 H 0.144637 5 H 0.150901 6 C -0.330030 7 H 0.150900 8 H 0.144637 9 C -0.045884 10 H 0.114868 11 C -0.330029 12 H 0.144637 13 H 0.150901 14 C -0.330029 15 H 0.150900 16 H 0.144637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068984 3 C -0.034491 6 C -0.034492 9 C 0.068984 11 C -0.034491 14 C -0.034492 APT charges: 1 1 C -0.199719 2 H 0.009248 3 C 0.126311 4 H -0.001757 5 H -0.029318 6 C 0.126311 7 H -0.029318 8 H -0.001757 9 C -0.199719 10 H 0.009248 11 C 0.126311 12 H -0.001757 13 H -0.029318 14 C 0.126311 15 H -0.029319 16 H -0.001757 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190470 3 C 0.095235 6 C 0.095235 9 C -0.190470 11 C 0.095235 14 C 0.095235 Electronic spatial extent (au): = 571.0628 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= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= -0.0001 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= -0.0001 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= -386.0146 YYYY= -319.8184 ZZZZ= -91.2957 XXXY= -0.0010 XXXZ= 10.2055 YYYX= -0.0002 YYYZ= 0.0002 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4068 XXZZ= -73.1124 YYZZ= -70.6284 XXYZ= 0.0001 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306276520764D+02 E-N=-1.003390450385D+03 KE= 2.321956809354D+02 Exact polarizability: 72.863 0.000 75.899 6.017 0.000 53.232 Approx polarizability: 136.609 0.000 119.567 14.514 0.000 78.978 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 --- -565.5417 -0.0005 -0.0004 -0.0004 21.9510 27.2876 Low frequencies --- 39.7426 194.5209 267.9554 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5403894 1.9449279 0.4004780 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 -- -565.5417 194.5209 267.9223 Red. masses -- 10.4777 2.1448 7.9637 Frc consts -- 1.9745 0.0478 0.3368 IR Inten -- 0.0826 0.8670 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 -- 375.6200 387.7267 439.3763 Red. masses -- 1.9548 4.2986 1.7817 Frc consts -- 0.1625 0.3807 0.2027 IR Inten -- 3.3003 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 -- 486.9952 518.3576 780.3131 Red. masses -- 1.5360 2.7519 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2470 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 -- 791.4947 828.5338 882.7138 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3945 0.0000 30.2658 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 -- 940.5687 988.7870 990.0047 Red. masses -- 1.2568 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1083 0.0000 18.9003 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 -- 1002.1476 1036.7439 1053.3963 Red. masses -- 1.0373 1.6531 1.2822 Frc consts -- 0.6138 1.0468 0.8383 IR Inten -- 0.0000 0.2443 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 -- 1056.0504 1127.1716 1127.5238 Red. masses -- 1.0490 1.2298 1.2090 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 -- 1160.8313 1260.0138 1271.6598 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5139 1.4974 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 -- 1297.1170 1301.6504 1439.5452 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7088 0.5805 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 -- 1472.5580 1549.5200 1550.5118 Red. masses -- 1.2273 1.2601 1.2370 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3069 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 -- 1556.0681 1609.5376 3127.8588 Red. masses -- 1.6155 2.9393 1.0584 Frc consts -- 2.3047 4.4864 6.1006 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 -- 3128.8994 3132.0615 3132.6025 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1058 6.1110 6.1297 IR Inten -- 25.3029 52.7666 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 -- 3143.6685 3144.9459 3196.3837 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3382 6.3290 6.7110 IR Inten -- 21.8140 0.0000 11.1994 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 -- 3199.7009 3200.5131 3202.7406 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7228 6.7208 IR Inten -- 0.0000 0.0000 62.0423 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 -0.35 -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 0.35 -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 -- 399.74105 443.32653 733.85715 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) 0.21667 0.19537 0.11803 Rotational constants (GHZ): 4.51478 4.07091 2.45925 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.9 (Joules/Mol) 89.14003 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.87 385.48 540.43 557.85 632.16 (Kelvin) 700.68 745.80 1122.70 1138.78 1192.07 1270.03 1353.27 1422.64 1424.39 1441.87 1491.64 1515.60 1519.42 1621.75 1622.25 1670.18 1812.88 1829.63 1866.26 1872.78 2071.18 2118.68 2229.41 2230.84 2238.83 2315.76 4500.29 4501.78 4506.33 4507.11 4523.03 4524.87 4598.88 4603.65 4604.82 4608.02 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147974 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= -234.409009 Sum of electronic and thermal Enthalpies= -234.408065 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 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 1.847 2.184 Vibration 2 0.673 1.732 1.610 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 0.883409D-52 -52.053838 -119.858391 Total V=0 0.193276D+14 13.286177 30.592554 Vib (Bot) 0.234132D-64 -64.630539 -148.817315 Vib (Bot) 1 0.102718D+01 0.011646 0.026816 Vib (Bot) 2 0.722096D+00 -0.141405 -0.325597 Vib (Bot) 3 0.482821D+00 -0.316214 -0.728109 Vib (Bot) 4 0.463787D+00 -0.333681 -0.768329 Vib (Bot) 5 0.393642D+00 -0.404899 -0.932314 Vib (Bot) 6 0.341359D+00 -0.466789 -1.074821 Vib (Bot) 7 0.311863D+00 -0.506036 -1.165190 Vib (V=0) 0.512244D+01 0.709477 1.633630 Vib (V=0) 1 0.164241D+01 0.215481 0.496164 Vib (V=0) 2 0.137831D+01 0.139346 0.320856 Vib (V=0) 3 0.119507D+01 0.077392 0.178201 Vib (V=0) 4 0.118198D+01 0.072611 0.167192 Vib (V=0) 5 0.113636D+01 0.055516 0.127830 Vib (V=0) 6 0.110541D+01 0.043525 0.100220 Vib (V=0) 7 0.108929D+01 0.037142 0.085523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129093D+06 5.110903 11.768290 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016132 -0.000000105 -0.000034445 2 1 0.000005165 -0.000000108 0.000007517 3 6 0.000002065 0.000025146 0.000013870 4 1 0.000002196 -0.000006127 -0.000000941 5 1 -0.000004425 -0.000000410 -0.000007431 6 6 0.000001064 -0.000024582 0.000014218 7 1 -0.000004096 0.000000258 -0.000007585 8 1 0.000002425 0.000005994 -0.000001073 9 6 0.000016159 0.000000525 0.000034456 10 1 -0.000005155 0.000000103 -0.000007518 11 6 -0.000002072 -0.000025376 -0.000013887 12 1 -0.000002199 0.000006037 0.000000949 13 1 0.000004396 0.000000398 0.000007337 14 6 -0.000001091 0.000024495 -0.000014189 15 1 0.000004120 -0.000000266 0.000007647 16 1 -0.000002422 -0.000005981 0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034456 RMS 0.000011912 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022570 RMS 0.000005439 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03985 0.00455 0.00759 0.00945 0.01135 Eigenvalues --- 0.01542 0.02426 0.02543 0.03863 0.04037 Eigenvalues --- 0.04296 0.04569 0.05224 0.05363 0.05465 Eigenvalues --- 0.05730 0.05792 0.05830 0.06041 0.07182 Eigenvalues --- 0.07380 0.07580 0.08838 0.10563 0.11485 Eigenvalues --- 0.13866 0.15142 0.15274 0.34242 0.34807 Eigenvalues --- 0.34953 0.35056 0.35138 0.35231 0.35275 Eigenvalues --- 0.35528 0.35582 0.35685 0.35882 0.41741 Eigenvalues --- 0.45072 0.47077 Eigenvectors required to have negative eigenvalues: R6 R9 R12 R3 R2 1 -0.56421 0.56421 0.11339 -0.11339 0.11339 R11 D35 D4 D42 D11 1 -0.11339 0.10870 0.10870 0.10870 0.10870 Angle between quadratic step and forces= 60.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002517 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 0.00002 0.00000 0.00004 0.00004 2.65983 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R4 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R5 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R6 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R7 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R8 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R9 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R10 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R11 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R13 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R14 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R15 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R16 2.05958 -0.00001 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 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A4 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A8 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A9 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A10 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A11 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.70606 0.00000 0.00000 -0.00001 -0.00001 1.70606 A15 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A16 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A17 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A18 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A19 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A20 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A21 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A22 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A23 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A24 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.70606 0.00000 0.00000 -0.00001 -0.00001 1.70606 A27 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A28 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A29 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D2 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D3 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D4 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D5 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D6 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D7 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D8 -0.39482 0.00000 0.00000 0.00006 0.00006 -0.39475 D9 1.56684 0.00000 0.00000 0.00004 0.00004 1.56688 D10 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D11 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D12 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D13 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94287 D14 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D15 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D16 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D17 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D18 1.02923 0.00000 0.00000 0.00003 0.00003 1.02925 D19 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D20 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99080 D21 -0.98078 0.00000 0.00000 0.00000 0.00000 -0.98077 D22 0.94285 0.00000 0.00000 0.00002 0.00002 0.94287 D23 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D24 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D25 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D26 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D27 2.99078 0.00000 0.00000 0.00002 0.00002 2.99080 D28 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D29 -1.02923 0.00000 0.00000 -0.00003 -0.00003 -1.02925 D30 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D31 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D32 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D33 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D34 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D35 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D36 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D37 -1.56684 0.00000 0.00000 -0.00004 -0.00004 -1.56688 D38 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D39 0.39482 0.00000 0.00000 -0.00006 -0.00006 0.39475 D40 1.13767 0.00000 0.00000 0.00003 0.00003 1.13770 D41 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D42 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000079 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.711584D-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(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 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) 119.9524 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2538 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9646 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.634 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4945 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.3891 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.75 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9644 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2537 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,11) 97.7503 -DE/DX = 0.0 ! ! A15 A(8,6,11) 102.3893 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6354 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6355 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9524 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.6341 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3891 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.7501 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2537 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9646 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4945 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6341 -DE/DX = 0.0 ! ! A26 A(3,14,15) 97.7503 -DE/DX = 0.0 ! ! A27 A(3,14,16) 102.3893 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9644 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2537 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.6209 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6149 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -89.7735 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.5778 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -41.4282 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 65.1834 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -163.6147 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -22.6213 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 89.7735 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 41.4284 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.5782 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -65.1834 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.0211 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 67.3098 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -177.5254 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.5253 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.1944 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 58.9704 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 67.3099 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -171.3592 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.1943 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.0211 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.5253 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -67.3099 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -67.3098 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.1944 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 171.3592 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 177.5253 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -58.9705 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.1943 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 89.7735 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -22.621 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -163.6149 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -65.1834 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.5779 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 41.4282 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -89.7734 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 163.6147 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 22.6213 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 65.1834 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -41.4284 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 19:12:24 2013.