Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6932. 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 19-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\b3_boat_TS.chk 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 1.38972 -0.00058 0.4141 H 1.56818 -0.00097 1.47559 C 1.06951 -1.20656 -0.17879 H 1.09529 -1.28057 -1.25016 H 1.27496 -2.12448 0.33943 C -1.07044 -1.20599 -0.17805 H -1.27621 -2.12333 0.34106 H -1.09681 -1.28093 -1.24934 C -1.38972 0.00063 0.4141 H -1.56818 0.00103 1.47559 C -1.0699 1.20653 -0.17883 H -1.09552 1.28067 -1.25018 H -1.27496 2.12441 0.33959 C 1.07083 1.20596 -0.1781 H 1.09704 1.28101 -1.24936 H 1.27621 2.12326 0.34122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0764 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3815 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3813 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0739 calculate D2E/DX2 analytically ! ! R6 R(3,6) 2.1399 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.3815 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0764 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3813 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0739 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.1407 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4739 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 117.4758 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 121.668 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8561 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.6506 calculate D2E/DX2 analytically ! ! A6 A(1,3,6) 103.38 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 114.6946 calculate D2E/DX2 analytically ! ! A8 A(4,3,6) 91.3959 calculate D2E/DX2 analytically ! ! A9 A(5,3,6) 101.0331 calculate D2E/DX2 analytically ! ! A10 A(3,6,7) 101.0428 calculate D2E/DX2 analytically ! ! A11 A(3,6,8) 91.3862 calculate D2E/DX2 analytically ! ! A12 A(3,6,9) 103.385 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 114.6935 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 119.6425 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 118.8628 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 117.4742 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 121.6681 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 117.4754 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 118.8705 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 119.6516 calculate D2E/DX2 analytically ! ! A21 A(9,11,14) 103.3647 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.703 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 91.3872 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 101.0117 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 103.3697 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 118.8771 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 119.6435 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 91.3775 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 101.0214 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.7019 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -166.9133 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -17.3087 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) 93.8996 calculate D2E/DX2 analytically ! ! D4 D(14,1,3,4) 34.378 calculate D2E/DX2 analytically ! ! D5 D(14,1,3,5) -176.0174 calculate D2E/DX2 analytically ! ! D6 D(14,1,3,6) -64.8092 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) -93.9495 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 166.8843 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 17.2337 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) 64.7588 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -34.4073 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 175.942 calculate D2E/DX2 analytically ! ! D13 D(1,3,6,7) -124.3172 calculate D2E/DX2 analytically ! ! D14 D(1,3,6,8) 120.184 calculate D2E/DX2 analytically ! ! D15 D(1,3,6,9) 0.0453 calculate D2E/DX2 analytically ! ! D16 D(4,3,6,7) 115.5491 calculate D2E/DX2 analytically ! ! D17 D(4,3,6,8) 0.0503 calculate D2E/DX2 analytically ! ! D18 D(4,3,6,9) -120.0884 calculate D2E/DX2 analytically ! ! D19 D(5,3,6,7) 0.0481 calculate D2E/DX2 analytically ! ! D20 D(5,3,6,8) -115.4507 calculate D2E/DX2 analytically ! ! D21 D(5,3,6,9) 124.4106 calculate D2E/DX2 analytically ! ! D22 D(3,6,9,10) -93.9423 calculate D2E/DX2 analytically ! ! D23 D(3,6,9,11) 64.7664 calculate D2E/DX2 analytically ! ! D24 D(7,6,9,10) 17.2777 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,11) 175.9864 calculate D2E/DX2 analytically ! ! D26 D(8,6,9,10) 166.8768 calculate D2E/DX2 analytically ! ! D27 D(8,6,9,11) -34.4145 calculate D2E/DX2 analytically ! ! D28 D(6,9,11,12) 34.3712 calculate D2E/DX2 analytically ! ! D29 D(6,9,11,13) -175.9727 calculate D2E/DX2 analytically ! ! D30 D(6,9,11,14) -64.8013 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,12) -166.9203 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,13) -17.2642 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,14) 93.9072 calculate D2E/DX2 analytically ! ! D34 D(9,11,14,1) 0.0451 calculate D2E/DX2 analytically ! ! D35 D(9,11,14,15) 120.1938 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,16) -124.3034 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,1) -120.0986 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 0.05 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 115.5529 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,1) 124.3964 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) -115.455 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) 0.0479 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 1.389716 -0.000575 0.414102 2 1 0 1.568180 -0.000969 1.475594 3 6 0 1.069507 -1.206564 -0.178790 4 1 0 1.095287 -1.280573 -1.250158 5 1 0 1.274964 -2.124476 0.339428 6 6 0 -1.070437 -1.205993 -0.178054 7 1 0 -1.276207 -2.123330 0.341062 8 1 0 -1.096813 -1.280928 -1.249339 9 6 0 -1.389717 0.000627 0.414101 10 1 0 -1.568183 0.001033 1.475592 11 6 0 -1.069898 1.206531 -0.178835 12 1 0 -1.095515 1.280665 -1.250181 13 1 0 -1.274961 2.124405 0.339592 14 6 0 1.070829 1.205958 -0.178098 15 1 0 1.097041 1.281014 -1.249362 16 1 0 1.276205 2.123261 0.341221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076390 0.000000 3 C 1.381472 2.106922 0.000000 4 H 2.120105 3.048071 1.074231 0.000000 5 H 2.128309 2.426134 1.073930 1.808657 0.000000 6 C 2.802862 3.339001 2.139944 2.417712 2.571441 7 H 3.408602 3.725871 2.571591 2.977617 2.551172 8 H 3.254100 4.020664 2.417550 2.192100 2.976757 9 C 2.779433 3.142598 2.802964 3.253686 3.409129 10 H 3.142600 3.136363 3.339563 4.020734 3.727216 11 C 2.803280 3.339857 3.224916 3.467196 4.106407 12 H 3.253889 4.020909 3.467205 3.370394 4.443087 13 H 3.409046 3.727085 4.106167 4.442888 4.955311 14 C 1.381344 2.106829 2.412523 2.707904 3.376580 15 H 2.120199 3.048088 2.708308 2.561588 3.762084 16 H 2.128115 2.425779 3.376517 3.761822 4.247737 6 7 8 9 10 6 C 0.000000 7 H 1.073932 0.000000 8 H 1.074227 1.808645 0.000000 9 C 1.381491 2.128242 2.120190 0.000000 10 H 2.106942 2.425969 3.048091 1.076390 0.000000 11 C 2.412524 3.376512 2.708164 1.381326 2.106808 12 H 2.708054 3.761900 2.561594 2.120115 3.048067 13 H 3.376586 4.247736 3.762012 2.128181 2.425940 14 C 3.225295 4.106369 3.468549 2.803178 3.339300 15 H 3.468554 4.444245 3.372913 3.254300 4.020840 16 H 4.106130 4.954628 4.444052 3.408522 3.725748 11 12 13 14 15 11 C 0.000000 12 H 1.074214 0.000000 13 H 1.073923 1.808722 0.000000 14 C 2.140727 2.418262 2.571824 0.000000 15 H 2.418099 2.192557 2.976991 1.074210 0.000000 16 H 2.571974 2.977849 2.551167 1.073926 1.808710 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 1.389716 0.000575 -0.414102 2 1 0 1.568180 0.000969 -1.475594 3 6 0 1.069507 1.206564 0.178790 4 1 0 1.095287 1.280573 1.250158 5 1 0 1.274964 2.124476 -0.339428 6 6 0 -1.070437 1.205993 0.178054 7 1 0 -1.276207 2.123330 -0.341062 8 1 0 -1.096813 1.280928 1.249339 9 6 0 -1.389717 -0.000627 -0.414101 10 1 0 -1.568183 -0.001033 -1.475592 11 6 0 -1.069898 -1.206531 0.178835 12 1 0 -1.095515 -1.280665 1.250181 13 1 0 -1.274961 -2.124405 -0.339592 14 6 0 1.070829 -1.205958 0.178098 15 1 0 1.097041 -1.281014 1.249362 16 1 0 1.276205 -2.123261 -0.341221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353424 3.7581734 2.3802159 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 228.8308291294 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= 2.71D-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) = -234.540456234 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0087 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= 1.55D-01 2.42D-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= 3.37D-02 7.68D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.77D-04 2.46D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.96D-07 9.10D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.43D-10 1.83D-06. 24 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.53D-14 5.11D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 -- -10.17904 -10.17903 -10.17901 -10.17900 -10.16594 Alpha occ. eigenvalues -- -10.16591 -0.80358 -0.75961 -0.69095 -0.63892 Alpha occ. eigenvalues -- -0.56783 -0.52635 -0.48259 -0.45116 -0.43956 Alpha occ. eigenvalues -- -0.39945 -0.38161 -0.37385 -0.35300 -0.34420 Alpha occ. eigenvalues -- -0.33470 -0.23452 -0.20691 Alpha virt. eigenvalues -- 0.00102 0.02215 0.09749 0.11805 0.13195 Alpha virt. eigenvalues -- 0.14519 0.14688 0.17899 0.18957 0.19805 Alpha virt. eigenvalues -- 0.20301 0.23940 0.24203 0.26946 0.33069 Alpha virt. eigenvalues -- 0.36955 0.41457 0.48173 0.50558 0.54225 Alpha virt. eigenvalues -- 0.55701 0.55981 0.57928 0.61239 0.62061 Alpha virt. eigenvalues -- 0.64038 0.64997 0.67851 0.72218 0.74154 Alpha virt. eigenvalues -- 0.78762 0.80556 0.84669 0.86293 0.88316 Alpha virt. eigenvalues -- 0.88549 0.89235 0.90485 0.91760 0.93642 Alpha virt. eigenvalues -- 0.95249 0.96993 0.99368 1.02582 1.13143 Alpha virt. eigenvalues -- 1.15341 1.22137 1.24586 1.29323 1.42469 Alpha virt. eigenvalues -- 1.52134 1.55524 1.56359 1.63391 1.66338 Alpha virt. eigenvalues -- 1.73482 1.77649 1.82349 1.86833 1.91867 Alpha virt. eigenvalues -- 1.97189 2.03257 2.05916 2.07505 2.10037 Alpha virt. eigenvalues -- 2.10199 2.17878 2.19801 2.27054 2.27178 Alpha virt. eigenvalues -- 2.32423 2.33686 2.38878 2.52132 2.53156 Alpha virt. eigenvalues -- 2.59533 2.61003 2.77428 2.82979 2.87310 Alpha virt. eigenvalues -- 2.92588 4.14233 4.27747 4.31857 4.40364 Alpha virt. eigenvalues -- 4.43178 4.54713 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.717773 0.380597 0.575786 -0.035278 -0.025942 -0.029060 2 H 0.380597 0.619638 -0.056207 0.006183 -0.007514 0.000435 3 C 0.575786 -0.056207 5.096566 0.372700 0.366577 0.108967 4 H -0.035278 0.006183 0.372700 0.574873 -0.042033 -0.014696 5 H -0.025942 -0.007514 0.366577 -0.042033 0.567319 -0.008892 6 C -0.029060 0.000435 0.108967 -0.014696 -0.008892 5.096642 7 H 0.000407 0.000077 -0.008882 0.001116 -0.002168 0.366573 8 H -0.001677 -0.000072 -0.014696 -0.005143 0.001114 0.372700 9 C -0.050039 -0.001399 -0.029080 -0.001681 0.000409 0.575755 10 H -0.001399 -0.000457 0.000437 -0.000072 0.000077 -0.056203 11 C -0.029050 0.000438 -0.025162 0.001412 0.000257 -0.041911 12 H -0.001682 -0.000072 0.001410 -0.000226 -0.000011 -0.009743 13 H 0.000408 0.000077 0.000257 -0.000011 -0.000002 0.005722 14 C 0.576043 -0.056192 -0.041910 -0.009739 0.005722 -0.025174 15 H -0.035258 0.006182 -0.009744 0.005326 -0.000053 0.001407 16 H -0.025947 -0.007524 0.005722 -0.000053 -0.000240 0.000257 7 8 9 10 11 12 1 C 0.000407 -0.001677 -0.050039 -0.001399 -0.029050 -0.001682 2 H 0.000077 -0.000072 -0.001399 -0.000457 0.000438 -0.000072 3 C -0.008882 -0.014696 -0.029080 0.000437 -0.025162 0.001410 4 H 0.001116 -0.005143 -0.001681 -0.000072 0.001412 -0.000226 5 H -0.002168 0.001114 0.000409 0.000077 0.000257 -0.000011 6 C 0.366573 0.372700 0.575755 -0.056203 -0.041911 -0.009743 7 H 0.567335 -0.042033 -0.025946 -0.007517 0.005722 -0.000053 8 H -0.042033 0.574836 -0.035260 0.006182 -0.009741 0.005326 9 C -0.025946 -0.035260 4.717773 0.380597 0.576074 -0.035276 10 H -0.007517 0.006182 0.380597 0.619639 -0.056196 0.006184 11 C 0.005722 -0.009741 0.576074 -0.056196 5.096512 0.372713 12 H -0.000053 0.005326 -0.035276 0.006184 0.372713 0.574837 13 H -0.000240 -0.000053 -0.025944 -0.007521 0.366579 -0.042044 14 C 0.000257 0.001409 -0.029030 0.000435 0.108599 -0.014657 15 H -0.000011 -0.000226 -0.001678 -0.000072 -0.014656 -0.005132 16 H -0.000002 -0.000011 0.000406 0.000077 -0.008849 0.001113 13 14 15 16 1 C 0.000408 0.576043 -0.035258 -0.025947 2 H 0.000077 -0.056192 0.006182 -0.007524 3 C 0.000257 -0.041910 -0.009744 0.005722 4 H -0.000011 -0.009739 0.005326 -0.000053 5 H -0.000002 0.005722 -0.000053 -0.000240 6 C 0.005722 -0.025174 0.001407 0.000257 7 H -0.000240 0.000257 -0.000011 -0.000002 8 H -0.000053 0.001409 -0.000226 -0.000011 9 C -0.025944 -0.029030 -0.001678 0.000406 10 H -0.007521 0.000435 -0.000072 0.000077 11 C 0.366579 0.108599 -0.014656 -0.008849 12 H -0.042044 -0.014657 -0.005132 0.001113 13 H 0.567315 -0.008859 0.001111 -0.002165 14 C -0.008859 5.096588 0.372713 0.366576 15 H 0.001111 0.372713 0.574800 -0.042045 16 H -0.002165 0.366576 -0.042045 0.567331 Mulliken charges: 1 1 C -0.015680 2 H 0.115811 3 C -0.342740 4 H 0.147319 5 H 0.145380 6 C -0.342778 7 H 0.145365 8 H 0.147344 9 C -0.015681 10 H 0.115811 11 C -0.342743 12 H 0.147312 13 H 0.145370 14 C -0.342781 15 H 0.147336 16 H 0.145355 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.100131 3 C -0.050041 6 C -0.050069 9 C 0.100131 11 C -0.050061 14 C -0.050090 APT charges: 1 1 C -0.425963 2 H 0.400489 3 C -0.861055 4 H 0.377692 5 H 0.496050 6 C -0.861141 7 H 0.495960 8 H 0.377854 9 C -0.425963 10 H 0.400489 11 C -0.860911 12 H 0.377755 13 H 0.495957 14 C -0.860996 15 H 0.377916 16 H 0.495867 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025474 3 C 0.012687 6 C 0.012673 9 C -0.025474 11 C 0.012801 14 C 0.012787 Electronic spatial extent (au): = 585.5540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0562 Tot= 0.0562 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6472 YY= -35.5381 ZZ= -35.4705 XY= -0.0017 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7620 YY= 2.3472 ZZ= 2.4148 XY= -0.0017 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0011 ZZZ= 1.1668 XYY= 0.0000 XXY= 0.0034 XXZ= -2.1727 XZZ= 0.0000 YZZ= -0.0014 YYZ= -1.5960 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3905 YYYY= -311.9387 ZZZZ= -93.7944 XXXY= -0.0109 XXXZ= 0.0000 YYYX= 0.0036 YYYZ= 0.0004 ZZZX= 0.0000 ZZZY= -0.0009 XXYY= -115.8939 XXZZ= -75.5239 YYZZ= -68.7148 XXYZ= -0.0011 YYXZ= 0.0000 ZZXY= -0.0053 N-N= 2.288308291294D+02 E-N=-1.000081896253D+03 KE= 2.325255329274D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.732 -0.012 133.423 0.000 -0.021 79.723 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 0.009639719 -0.000000544 -0.002332054 2 1 0.000964000 -0.000003389 0.010212848 3 6 -0.002519405 -0.002130604 0.001214020 4 1 0.000753048 -0.001035527 -0.008946582 5 1 0.002902359 -0.008255175 0.003782212 6 6 0.002519260 -0.002131014 0.001217311 7 1 -0.002908683 -0.008252949 0.003784688 8 1 -0.000755731 -0.001037051 -0.008945652 9 6 -0.009639744 -0.000001266 -0.002331997 10 1 -0.000963903 0.000003773 0.010212851 11 6 0.002425364 0.002128839 0.001241905 12 1 -0.000729001 0.001031866 -0.008954358 13 1 -0.002908462 0.008261332 0.003775212 14 6 -0.002425336 0.002129180 0.001245282 15 1 0.000731793 0.001033439 -0.008953436 16 1 0.002914720 0.008259090 0.003777751 ------------------------------------------------------------------- Cartesian Forces: Max 0.010212851 RMS 0.004887167 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012894268 RMS 0.004352972 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 --- -0.03698 0.00248 0.00748 0.00943 0.01300 Eigenvalues --- 0.01491 0.02540 0.02668 0.03228 0.03332 Eigenvalues --- 0.03972 0.04143 0.04422 0.05092 0.05418 Eigenvalues --- 0.05566 0.05581 0.05662 0.05897 0.06184 Eigenvalues --- 0.07164 0.07247 0.08423 0.11014 0.11051 Eigenvalues --- 0.12234 0.13666 0.18813 0.37749 0.37999 Eigenvalues --- 0.38208 0.38332 0.38589 0.38814 0.38874 Eigenvalues --- 0.38880 0.38885 0.39099 0.40954 0.46167 Eigenvalues --- 0.46448 0.55006 Eigenvectors required to have negative eigenvalues: R6 R14 D26 D8 D1 1 -0.56597 0.56547 -0.12145 0.12138 0.12133 D31 D27 D11 D4 D28 1 -0.12126 -0.11928 0.11924 0.11918 -0.11915 RFO step: Lambda0=7.390055547D-08 Lambda=-4.90644975D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02862543 RMS(Int)= 0.00011815 Iteration 2 RMS(Cart)= 0.00010804 RMS(Int)= 0.00003646 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03408 0.01023 0.00000 0.02638 0.02638 2.06046 R2 2.61060 0.01289 0.00000 0.02225 0.02225 2.63285 R3 2.61036 0.01289 0.00000 0.02251 0.02251 2.63287 R4 2.03000 0.00901 0.00000 0.02287 0.02287 2.05287 R5 2.02943 0.00944 0.00000 0.02368 0.02368 2.05311 R6 4.04391 0.00645 0.00000 0.09031 0.09031 4.13422 R7 2.02944 0.00944 0.00000 0.02368 0.02368 2.05311 R8 2.02999 0.00901 0.00000 0.02287 0.02287 2.05287 R9 2.61064 0.01289 0.00000 0.02224 0.02224 2.63288 R10 2.03408 0.01023 0.00000 0.02638 0.02638 2.06046 R11 2.61033 0.01289 0.00000 0.02252 0.02252 2.63284 R12 2.02997 0.00902 0.00000 0.02290 0.02290 2.05287 R13 2.02942 0.00944 0.00000 0.02369 0.02369 2.05311 R14 4.04539 0.00651 0.00000 0.08887 0.08887 4.13426 R15 2.02996 0.00902 0.00000 0.02290 0.02290 2.05286 R16 2.02943 0.00944 0.00000 0.02369 0.02369 2.05311 A1 2.05031 -0.00037 0.00000 -0.00528 -0.00529 2.04502 A2 2.05034 -0.00038 0.00000 -0.00532 -0.00532 2.04502 A3 2.12351 0.00043 0.00000 0.00749 0.00746 2.13096 A4 2.07443 -0.00010 0.00000 -0.00004 -0.00003 2.07439 A5 2.08830 -0.00013 0.00000 -0.00012 -0.00022 2.08807 A6 1.80432 0.00058 0.00000 0.00479 0.00472 1.80904 A7 2.00180 -0.00033 0.00000 -0.00557 -0.00553 1.99627 A8 1.59516 -0.00046 0.00000 -0.00956 -0.00953 1.58563 A9 1.76336 0.00092 0.00000 0.01499 0.01499 1.77835 A10 1.76353 0.00093 0.00000 0.01497 0.01497 1.77850 A11 1.59499 -0.00047 0.00000 -0.00951 -0.00949 1.58550 A12 1.80441 0.00058 0.00000 0.00474 0.00467 1.80908 A13 2.00178 -0.00033 0.00000 -0.00557 -0.00553 1.99625 A14 2.08816 -0.00013 0.00000 -0.00008 -0.00018 2.08798 A15 2.07455 -0.00010 0.00000 -0.00007 -0.00007 2.07448 A16 2.05031 -0.00037 0.00000 -0.00529 -0.00529 2.04502 A17 2.12351 0.00043 0.00000 0.00749 0.00746 2.13096 A18 2.05033 -0.00038 0.00000 -0.00531 -0.00531 2.04502 A19 2.07468 -0.00010 0.00000 -0.00027 -0.00027 2.07441 A20 2.08831 -0.00012 0.00000 -0.00016 -0.00026 2.08805 A21 1.80405 0.00057 0.00000 0.00505 0.00498 1.80904 A22 2.00194 -0.00033 0.00000 -0.00570 -0.00567 1.99628 A23 1.59501 -0.00048 0.00000 -0.00937 -0.00934 1.58567 A24 1.76299 0.00093 0.00000 0.01532 0.01532 1.77831 A25 1.80414 0.00057 0.00000 0.00501 0.00493 1.80908 A26 2.07480 -0.00010 0.00000 -0.00030 -0.00030 2.07450 A27 2.08817 -0.00012 0.00000 -0.00011 -0.00022 2.08796 A28 1.59484 -0.00048 0.00000 -0.00932 -0.00930 1.58554 A29 1.76316 0.00094 0.00000 0.01530 0.01530 1.77845 A30 2.00193 -0.00033 0.00000 -0.00570 -0.00566 1.99626 D1 -2.91319 0.00013 0.00000 -0.00461 -0.00462 -2.91781 D2 -0.30209 -0.00112 0.00000 -0.01807 -0.01806 -0.32016 D3 1.63886 0.00037 0.00000 0.00390 0.00390 1.64276 D4 0.60001 0.00119 0.00000 0.00606 0.00606 0.60607 D5 -3.07208 -0.00006 0.00000 -0.00741 -0.00739 -3.07947 D6 -1.13113 0.00143 0.00000 0.01457 0.01458 -1.11655 D7 -1.63973 -0.00038 0.00000 -0.00356 -0.00356 -1.64329 D8 2.91268 -0.00012 0.00000 0.00464 0.00465 2.91733 D9 0.30078 0.00113 0.00000 0.01895 0.01894 0.31973 D10 1.13026 -0.00144 0.00000 -0.01422 -0.01423 1.11602 D11 -0.60052 -0.00117 0.00000 -0.00602 -0.00602 -0.60654 D12 3.07077 0.00007 0.00000 0.00829 0.00827 3.07904 D13 -2.16974 -0.00048 0.00000 -0.00835 -0.00843 -2.17818 D14 2.09761 -0.00014 0.00000 -0.00227 -0.00229 2.09531 D15 0.00079 0.00000 0.00000 -0.00023 -0.00023 0.00056 D16 2.01671 -0.00034 0.00000 -0.00635 -0.00640 2.01031 D17 0.00088 0.00000 0.00000 -0.00027 -0.00027 0.00061 D18 -2.09594 0.00014 0.00000 0.00177 0.00179 -2.09414 D19 0.00084 0.00000 0.00000 -0.00026 -0.00026 0.00058 D20 -2.01499 0.00033 0.00000 0.00582 0.00588 -2.00911 D21 2.17137 0.00047 0.00000 0.00786 0.00794 2.17931 D22 -1.63960 -0.00037 0.00000 -0.00368 -0.00369 -1.64329 D23 1.13039 -0.00143 0.00000 -0.01435 -0.01436 1.11603 D24 0.30155 0.00112 0.00000 0.01826 0.01824 0.31980 D25 3.07154 0.00006 0.00000 0.00759 0.00757 3.07911 D26 2.91255 -0.00013 0.00000 0.00482 0.00483 2.91738 D27 -0.60065 -0.00119 0.00000 -0.00585 -0.00585 -0.60649 D28 0.59989 0.00118 0.00000 0.00623 0.00623 0.60612 D29 -3.07130 -0.00007 0.00000 -0.00811 -0.00809 -3.07940 D30 -1.13100 0.00144 0.00000 0.01444 0.01445 -1.11655 D31 -2.91331 0.00012 0.00000 -0.00443 -0.00444 -2.91775 D32 -0.30132 -0.00112 0.00000 -0.01878 -0.01877 -0.32008 D33 1.63899 0.00038 0.00000 0.00377 0.00378 1.64277 D34 0.00079 0.00000 0.00000 -0.00023 -0.00023 0.00056 D35 2.09778 -0.00015 0.00000 -0.00241 -0.00244 2.09534 D36 -2.16950 -0.00049 0.00000 -0.00854 -0.00863 -2.17813 D37 -2.09612 0.00014 0.00000 0.00192 0.00194 -2.09418 D38 0.00087 0.00000 0.00000 -0.00026 -0.00026 0.00061 D39 2.01678 -0.00034 0.00000 -0.00640 -0.00646 2.01032 D40 2.17113 0.00048 0.00000 0.00806 0.00814 2.17927 D41 -2.01507 0.00034 0.00000 0.00588 0.00594 -2.00913 D42 0.00084 0.00000 0.00000 -0.00026 -0.00026 0.00058 Item Value Threshold Converged? Maximum Force 0.012894 0.000450 NO RMS Force 0.004353 0.000300 NO Maximum Displacement 0.079950 0.001800 NO RMS Displacement 0.028631 0.001200 NO Predicted change in Energy=-2.523549D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422701 -0.000574 0.411968 2 1 0 1.608241 -0.000885 1.486415 3 6 0 1.093403 -1.219437 -0.177161 4 1 0 1.109235 -1.299369 -1.260435 5 1 0 1.317141 -2.146011 0.344179 6 6 0 -1.094332 -1.218804 -0.176639 7 1 0 -1.318514 -2.144918 0.345331 8 1 0 -1.110589 -1.299390 -1.259855 9 6 0 -1.422702 0.000576 0.411967 10 1 0 -1.608242 0.000869 1.486414 11 6 0 -1.093414 1.219445 -0.177139 12 1 0 -1.109287 1.299428 -1.260407 13 1 0 -1.317106 2.145994 0.344265 14 6 0 1.094343 1.218812 -0.176617 15 1 0 1.110641 1.299447 -1.259827 16 1 0 1.318480 2.144902 0.345415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090349 0.000000 3 C 1.393247 2.125420 0.000000 4 H 2.140574 3.079001 1.086334 0.000000 5 H 2.149101 2.447653 1.086459 1.826147 0.000000 6 C 2.857621 3.398967 2.187735 2.456992 2.635558 7 H 3.480936 3.803268 2.635690 3.031074 2.635656 8 H 3.301435 4.076781 2.456867 2.219824 3.030439 9 C 2.845403 3.215750 2.857672 3.301135 3.481259 10 H 3.215751 3.216483 3.399341 4.076822 3.804163 11 C 2.857679 3.399346 3.275716 3.517046 4.172390 12 H 3.301183 4.076861 3.517093 3.416956 4.509246 13 H 3.481219 3.804109 4.172357 4.509181 5.035927 14 C 1.393254 2.125424 2.438249 2.741554 3.412170 15 H 2.140639 3.079011 2.741758 2.598816 3.806134 16 H 2.149037 2.447497 3.412114 3.805987 4.290913 6 7 8 9 10 6 C 0.000000 7 H 1.086461 0.000000 8 H 1.086331 1.826137 0.000000 9 C 1.393260 2.149056 2.140634 0.000000 10 H 2.125430 2.447533 3.079014 1.090349 0.000000 11 C 2.438250 3.412124 2.741733 1.393241 2.125414 12 H 2.741582 3.806008 2.598818 2.140580 3.078999 13 H 3.412160 4.290913 3.806116 2.149082 2.447616 14 C 3.276015 4.172409 3.518020 2.857629 3.398974 15 H 3.518066 4.510098 3.418744 3.301483 4.076821 16 H 4.172376 5.035504 4.510035 3.480897 3.803216 11 12 13 14 15 11 C 0.000000 12 H 1.086332 0.000000 13 H 1.086459 1.826153 0.000000 14 C 2.187757 2.457048 2.635540 0.000000 15 H 2.456923 2.219928 3.030464 1.086329 0.000000 16 H 2.635672 3.031096 2.635587 1.086461 1.826142 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 1.422702 0.000458 -0.411756 2 1 0 1.608241 0.000753 -1.486202 3 6 0 1.093506 1.219348 0.177374 4 1 0 1.109345 1.299279 1.260647 5 1 0 1.317322 2.145903 -0.343967 6 6 0 -1.094229 1.218900 0.176852 7 1 0 -1.318333 2.145034 -0.345119 8 1 0 -1.110479 1.299487 1.260067 9 6 0 -1.422702 -0.000452 -0.411755 10 1 0 -1.608242 -0.000730 -1.486202 11 6 0 -1.093517 -1.219349 0.177352 12 1 0 -1.109397 -1.299331 1.260619 13 1 0 -1.317287 -2.145879 -0.344053 14 6 0 1.094240 -1.218901 0.176830 15 1 0 1.110531 -1.299537 1.260040 16 1 0 1.318299 -2.145010 -0.345203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4484979 3.6073617 2.2982558 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 225.6799713391 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= 2.96D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\b3_boat_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000000 0.000043 Ang= 0.00 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) = -234.543058766 A.U. after 11 cycles NFock= 11 Conv=0.91D-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 0.000859728 -0.000001254 -0.000433424 2 1 -0.000048050 -0.000000638 0.000528015 3 6 0.000309354 -0.000026133 0.000246826 4 1 0.000022103 -0.000061093 -0.000401372 5 1 0.000257121 -0.000380339 0.000108303 6 6 -0.000308710 -0.000025188 0.000247682 7 1 -0.000258184 -0.000381997 0.000104898 8 1 -0.000021180 -0.000057114 -0.000401665 9 6 -0.000859741 -0.000004696 -0.000433395 10 1 0.000048084 0.000000185 0.000528018 11 6 -0.000310218 0.000028587 0.000250504 12 1 -0.000019273 0.000060697 -0.000402318 13 1 -0.000258645 0.000381474 0.000106265 14 6 0.000309549 0.000027632 0.000251372 15 1 0.000018368 0.000056758 -0.000402608 16 1 0.000259694 0.000383117 0.000102902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859741 RMS 0.000309802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000994277 RMS 0.000249837 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 --- -0.03697 0.00248 0.00748 0.00934 0.01300 Eigenvalues --- 0.01494 0.02540 0.02668 0.03231 0.03332 Eigenvalues --- 0.03972 0.04143 0.04421 0.05092 0.05418 Eigenvalues --- 0.05563 0.05566 0.05662 0.05892 0.06184 Eigenvalues --- 0.07068 0.07246 0.08246 0.11014 0.11050 Eigenvalues --- 0.12234 0.13664 0.18771 0.37749 0.37868 Eigenvalues --- 0.38208 0.38332 0.38589 0.38814 0.38828 Eigenvalues --- 0.38879 0.38885 0.38895 0.40954 0.46163 Eigenvalues --- 0.46445 0.54720 Eigenvectors required to have negative eigenvalues: R6 R14 D26 D8 D1 1 0.56703 -0.56661 0.12149 -0.12142 -0.12137 D31 D27 D11 D4 D28 1 0.12130 0.11936 -0.11933 -0.11926 0.11923 RFO step: Lambda0=9.462871459D-12 Lambda=-5.76935887D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00523847 RMS(Int)= 0.00000779 Iteration 2 RMS(Cart)= 0.00000800 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06046 0.00051 0.00000 0.00150 0.00150 2.06196 R2 2.63285 0.00052 0.00000 0.00018 0.00018 2.63304 R3 2.63287 0.00053 0.00000 0.00018 0.00018 2.63304 R4 2.05287 0.00041 0.00000 0.00103 0.00103 2.05391 R5 2.05311 0.00043 0.00000 0.00106 0.00106 2.05418 R6 4.13422 0.00099 0.00000 0.02880 0.02880 4.16302 R7 2.05311 0.00043 0.00000 0.00106 0.00106 2.05418 R8 2.05287 0.00041 0.00000 0.00104 0.00104 2.05390 R9 2.63288 0.00052 0.00000 0.00016 0.00017 2.63304 R10 2.06046 0.00051 0.00000 0.00150 0.00150 2.06196 R11 2.63284 0.00053 0.00000 0.00020 0.00020 2.63304 R12 2.05287 0.00041 0.00000 0.00104 0.00104 2.05391 R13 2.05311 0.00043 0.00000 0.00107 0.00107 2.05418 R14 4.13426 0.00099 0.00000 0.02878 0.02878 4.16304 R15 2.05286 0.00041 0.00000 0.00104 0.00104 2.05391 R16 2.05311 0.00043 0.00000 0.00106 0.00106 2.05418 A1 2.04502 -0.00002 0.00000 -0.00052 -0.00052 2.04450 A2 2.04502 -0.00002 0.00000 -0.00051 -0.00052 2.04450 A3 2.13096 0.00001 0.00000 0.00266 0.00266 2.13362 A4 2.07439 -0.00001 0.00000 0.00124 0.00122 2.07562 A5 2.08807 -0.00003 0.00000 0.00130 0.00129 2.08937 A6 1.80904 0.00009 0.00000 -0.00216 -0.00216 1.80688 A7 1.99627 -0.00003 0.00000 0.00056 0.00055 1.99682 A8 1.58563 -0.00010 0.00000 -0.00488 -0.00488 1.58075 A9 1.77835 0.00014 0.00000 0.00096 0.00096 1.77931 A10 1.77850 0.00014 0.00000 0.00084 0.00084 1.77934 A11 1.58550 -0.00010 0.00000 -0.00477 -0.00477 1.58073 A12 1.80908 0.00009 0.00000 -0.00220 -0.00220 1.80689 A13 1.99625 -0.00003 0.00000 0.00057 0.00056 1.99681 A14 2.08798 -0.00003 0.00000 0.00139 0.00138 2.08936 A15 2.07448 -0.00001 0.00000 0.00116 0.00115 2.07562 A16 2.04502 -0.00002 0.00000 -0.00052 -0.00052 2.04450 A17 2.13096 0.00001 0.00000 0.00266 0.00266 2.13362 A18 2.04502 -0.00002 0.00000 -0.00052 -0.00052 2.04450 A19 2.07441 -0.00001 0.00000 0.00122 0.00121 2.07562 A20 2.08805 -0.00003 0.00000 0.00132 0.00132 2.08937 A21 1.80904 0.00009 0.00000 -0.00216 -0.00216 1.80688 A22 1.99628 -0.00003 0.00000 0.00055 0.00054 1.99682 A23 1.58567 -0.00010 0.00000 -0.00492 -0.00492 1.58075 A24 1.77831 0.00014 0.00000 0.00100 0.00100 1.77930 A25 1.80908 0.00009 0.00000 -0.00220 -0.00219 1.80688 A26 2.07450 -0.00001 0.00000 0.00115 0.00113 2.07563 A27 2.08796 -0.00003 0.00000 0.00141 0.00140 2.08936 A28 1.58554 -0.00010 0.00000 -0.00481 -0.00481 1.58073 A29 1.77845 0.00014 0.00000 0.00088 0.00088 1.77933 A30 1.99626 -0.00003 0.00000 0.00056 0.00055 1.99682 D1 -2.91781 -0.00001 0.00000 -0.00491 -0.00492 -2.92272 D2 -0.32016 -0.00016 0.00000 0.00146 0.00146 -0.31869 D3 1.64276 0.00005 0.00000 0.00176 0.00176 1.64452 D4 0.60607 0.00012 0.00000 -0.00956 -0.00956 0.59650 D5 -3.07947 -0.00003 0.00000 -0.00319 -0.00319 -3.08266 D6 -1.11655 0.00019 0.00000 -0.00288 -0.00288 -1.11944 D7 -1.64329 -0.00005 0.00000 -0.00131 -0.00131 -1.64460 D8 2.91733 0.00002 0.00000 0.00533 0.00533 2.92266 D9 0.31973 0.00016 0.00000 -0.00108 -0.00108 0.31864 D10 1.11602 -0.00019 0.00000 0.00334 0.00334 1.11936 D11 -0.60654 -0.00012 0.00000 0.00998 0.00998 -0.59656 D12 3.07904 0.00003 0.00000 0.00356 0.00356 3.08260 D13 -2.17818 -0.00007 0.00000 -0.00146 -0.00145 -2.17963 D14 2.09531 -0.00003 0.00000 -0.00099 -0.00099 2.09433 D15 0.00056 0.00000 0.00000 -0.00048 -0.00048 0.00008 D16 2.01031 -0.00004 0.00000 -0.00099 -0.00100 2.00931 D17 0.00061 0.00000 0.00000 -0.00053 -0.00053 0.00008 D18 -2.09414 0.00003 0.00000 -0.00002 -0.00002 -2.09417 D19 0.00058 0.00000 0.00000 -0.00051 -0.00051 0.00007 D20 -2.00911 0.00004 0.00000 -0.00004 -0.00004 -2.00916 D21 2.17931 0.00006 0.00000 0.00047 0.00047 2.17978 D22 -1.64329 -0.00005 0.00000 -0.00131 -0.00131 -1.64460 D23 1.11603 -0.00019 0.00000 0.00334 0.00334 1.11936 D24 0.31980 0.00016 0.00000 -0.00114 -0.00114 0.31866 D25 3.07911 0.00003 0.00000 0.00351 0.00351 3.08262 D26 2.91738 0.00001 0.00000 0.00528 0.00529 2.92266 D27 -0.60649 -0.00012 0.00000 0.00993 0.00993 -0.59656 D28 0.60612 0.00012 0.00000 -0.00961 -0.00961 0.59650 D29 -3.07940 -0.00003 0.00000 -0.00325 -0.00325 -3.08264 D30 -1.11655 0.00019 0.00000 -0.00289 -0.00289 -1.11943 D31 -2.91775 -0.00001 0.00000 -0.00496 -0.00497 -2.92272 D32 -0.32008 -0.00016 0.00000 0.00140 0.00140 -0.31868 D33 1.64277 0.00005 0.00000 0.00176 0.00176 1.64453 D34 0.00056 0.00000 0.00000 -0.00048 -0.00048 0.00008 D35 2.09534 -0.00003 0.00000 -0.00102 -0.00101 2.09433 D36 -2.17813 -0.00007 0.00000 -0.00150 -0.00149 -2.17962 D37 -2.09418 0.00003 0.00000 0.00001 0.00001 -2.09417 D38 0.00061 0.00000 0.00000 -0.00053 -0.00053 0.00008 D39 2.01032 -0.00004 0.00000 -0.00101 -0.00101 2.00931 D40 2.17927 0.00006 0.00000 0.00052 0.00051 2.17978 D41 -2.00913 0.00004 0.00000 -0.00003 -0.00002 -2.00916 D42 0.00058 0.00000 0.00000 -0.00050 -0.00050 0.00007 Item Value Threshold Converged? Maximum Force 0.000994 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.016632 0.001800 NO RMS Displacement 0.005241 0.001200 NO Predicted change in Energy=-2.891661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427394 -0.000520 0.411986 2 1 0 1.613397 -0.000637 1.487160 3 6 0 1.101047 -1.220477 -0.176752 4 1 0 1.111802 -1.300677 -1.260615 5 1 0 1.325762 -2.147504 0.344536 6 6 0 -1.101927 -1.219714 -0.176678 7 1 0 -1.327281 -2.146542 0.344690 8 1 0 -1.112790 -1.299994 -1.260534 9 6 0 -1.427394 0.000516 0.411986 10 1 0 -1.613398 0.000600 1.487160 11 6 0 -1.101054 1.220491 -0.176716 12 1 0 -1.111809 1.300726 -1.260577 13 1 0 -1.325763 2.147502 0.344605 14 6 0 1.101933 1.219729 -0.176642 15 1 0 1.112797 1.300044 -1.260496 16 1 0 1.327281 2.146540 0.344759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091145 0.000000 3 C 1.393344 2.125821 0.000000 4 H 2.141869 3.080904 1.086880 0.000000 5 H 2.150446 2.448952 1.087023 1.827404 0.000000 6 C 2.868871 3.409911 2.202974 2.466186 2.650685 7 H 3.492588 3.815460 2.650712 3.040004 2.653043 8 H 3.307338 4.082922 2.466167 2.224592 3.039911 9 C 2.854787 3.225277 2.868876 3.307297 3.492622 10 H 3.225277 3.226795 3.409962 4.082929 3.815574 11 C 2.868882 3.409968 3.287487 3.525317 4.183842 12 H 3.307304 4.082935 3.525319 3.422243 4.517570 13 H 3.492623 3.815573 4.183838 4.517566 5.047541 14 C 1.393347 2.125823 2.440206 2.743637 3.414672 15 H 2.141876 3.080906 2.743658 2.600721 3.808814 16 H 2.150444 2.448941 3.414668 3.808801 4.294045 6 7 8 9 10 6 C 0.000000 7 H 1.087023 0.000000 8 H 1.086880 1.827402 0.000000 9 C 1.393347 2.150444 2.141874 0.000000 10 H 2.125824 2.448942 3.080905 1.091145 0.000000 11 C 2.440206 3.414668 2.743656 1.393344 2.125821 12 H 2.743639 3.808802 2.600720 2.141870 3.080905 13 H 3.414672 4.294045 3.808813 2.150446 2.448950 14 C 3.287535 4.183856 3.525454 2.868878 3.409917 15 H 3.525456 4.517693 3.422489 3.307346 4.082928 16 H 4.183852 5.047500 4.517689 3.492589 3.815460 11 12 13 14 15 11 C 0.000000 12 H 1.086880 0.000000 13 H 1.087023 1.827406 0.000000 14 C 2.202987 2.466198 2.650693 0.000000 15 H 2.466180 2.224606 3.039919 1.086880 0.000000 16 H 2.650719 3.040011 2.653045 1.087023 1.827403 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 1.427394 0.000082 -0.411686 2 1 0 1.613398 0.000141 -1.486860 3 6 0 1.101425 1.220140 0.177052 4 1 0 1.112206 1.300337 1.260915 5 1 0 1.326428 2.147098 -0.344236 6 6 0 -1.101549 1.220060 0.176978 7 1 0 -1.326616 2.146958 -0.344390 8 1 0 -1.112387 1.300343 1.260834 9 6 0 -1.427394 -0.000069 -0.411686 10 1 0 -1.613398 -0.000095 -1.486860 11 6 0 -1.101432 -1.220146 0.177016 12 1 0 -1.112212 -1.300377 1.260877 13 1 0 -1.326429 -2.147087 -0.344305 14 6 0 1.101555 -1.220066 0.176942 15 1 0 1.112394 -1.300384 1.260796 16 1 0 1.326616 -2.146947 -0.344459 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423621 3.5747913 2.2834815 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 225.2320750043 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= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\b3_boat_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000113 Ang= -0.01 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) = -234.543091941 A.U. after 9 cycles NFock= 9 Conv=0.93D-09 -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 0.000129378 0.000002154 -0.000015863 2 1 -0.000007400 0.000000012 -0.000010067 3 6 0.000088034 0.000007515 0.000013236 4 1 0.000013681 0.000002006 0.000012627 5 1 0.000027639 0.000019934 -0.000012863 6 6 -0.000088350 0.000008943 0.000012523 7 1 -0.000027359 0.000019858 -0.000012903 8 1 -0.000013507 0.000002390 0.000012545 9 6 -0.000129365 0.000000205 -0.000015867 10 1 0.000007390 0.000000051 -0.000010072 11 6 -0.000089105 -0.000008632 0.000014106 12 1 -0.000013280 -0.000002015 0.000012765 13 1 -0.000027809 -0.000020008 -0.000013106 14 6 0.000089420 -0.000010075 0.000013404 15 1 0.000013085 -0.000002406 0.000012685 16 1 0.000027548 -0.000019930 -0.000013149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129378 RMS 0.000039130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190994 RMS 0.000033526 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 --- -0.03697 0.00248 0.00748 0.00879 0.01300 Eigenvalues --- 0.01499 0.02540 0.02668 0.03222 0.03332 Eigenvalues --- 0.03972 0.04143 0.04421 0.05092 0.05418 Eigenvalues --- 0.05500 0.05566 0.05662 0.05890 0.06184 Eigenvalues --- 0.06849 0.07246 0.08013 0.11014 0.11050 Eigenvalues --- 0.12234 0.13664 0.18682 0.37749 0.37874 Eigenvalues --- 0.38208 0.38332 0.38589 0.38814 0.38835 Eigenvalues --- 0.38879 0.38885 0.38897 0.40954 0.46161 Eigenvalues --- 0.46444 0.54723 Eigenvectors required to have negative eigenvalues: R6 R14 D26 D8 D1 1 -0.56688 0.56676 -0.12166 0.12165 0.12154 D31 D11 D27 D28 D4 1 -0.12153 0.11962 -0.11954 -0.11951 0.11944 RFO step: Lambda0=1.423812457D-11 Lambda=-2.17337422D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122965 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06196 -0.00001 0.00000 -0.00001 -0.00001 2.06195 R2 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R3 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R4 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R5 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R6 4.16302 0.00019 0.00000 0.00691 0.00691 4.16993 R7 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R8 2.05390 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R9 2.63304 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R10 2.06196 -0.00001 0.00000 -0.00001 -0.00001 2.06195 R11 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R12 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R13 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R14 4.16304 0.00019 0.00000 0.00689 0.00689 4.16993 R15 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R16 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 A1 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A2 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A3 2.13362 -0.00005 0.00000 0.00040 0.00040 2.13402 A4 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A5 2.08937 -0.00001 0.00000 0.00022 0.00022 2.08958 A6 1.80688 0.00003 0.00000 -0.00055 -0.00054 1.80634 A7 1.99682 0.00000 0.00000 0.00029 0.00029 1.99711 A8 1.58075 -0.00001 0.00000 -0.00109 -0.00109 1.57967 A9 1.77931 0.00002 0.00000 0.00012 0.00012 1.77943 A10 1.77934 0.00002 0.00000 0.00009 0.00009 1.77943 A11 1.58073 -0.00001 0.00000 -0.00107 -0.00107 1.57967 A12 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A13 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A14 2.08936 -0.00002 0.00000 0.00022 0.00022 2.08959 A15 2.07562 -0.00001 0.00000 0.00026 0.00025 2.07588 A16 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A17 2.13362 -0.00005 0.00000 0.00040 0.00040 2.13402 A18 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A19 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A20 2.08937 -0.00001 0.00000 0.00022 0.00022 2.08958 A21 1.80688 0.00003 0.00000 -0.00054 -0.00054 1.80634 A22 1.99682 0.00000 0.00000 0.00029 0.00029 1.99711 A23 1.58075 -0.00001 0.00000 -0.00109 -0.00109 1.57967 A24 1.77930 0.00002 0.00000 0.00013 0.00013 1.77943 A25 1.80688 0.00003 0.00000 -0.00054 -0.00054 1.80634 A26 2.07563 -0.00001 0.00000 0.00025 0.00025 2.07588 A27 2.08936 -0.00002 0.00000 0.00022 0.00022 2.08959 A28 1.58073 -0.00001 0.00000 -0.00107 -0.00107 1.57967 A29 1.77933 0.00002 0.00000 0.00010 0.00010 1.77943 A30 1.99682 0.00000 0.00000 0.00030 0.00029 1.99711 D1 -2.92272 0.00001 0.00000 -0.00072 -0.00072 -2.92344 D2 -0.31869 -0.00003 0.00000 0.00094 0.00094 -0.31776 D3 1.64452 0.00001 0.00000 0.00081 0.00081 1.64533 D4 0.59650 0.00003 0.00000 -0.00242 -0.00242 0.59408 D5 -3.08266 -0.00001 0.00000 -0.00076 -0.00076 -3.08341 D6 -1.11944 0.00003 0.00000 -0.00089 -0.00089 -1.12033 D7 -1.64460 -0.00001 0.00000 -0.00072 -0.00072 -1.64532 D8 2.92266 -0.00001 0.00000 0.00078 0.00078 2.92345 D9 0.31864 0.00003 0.00000 -0.00088 -0.00088 0.31776 D10 1.11936 -0.00003 0.00000 0.00097 0.00097 1.12033 D11 -0.59656 -0.00003 0.00000 0.00248 0.00248 -0.59408 D12 3.08260 0.00001 0.00000 0.00082 0.00082 3.08342 D13 -2.17963 0.00000 0.00000 -0.00014 -0.00014 -2.17977 D14 2.09433 -0.00001 0.00000 -0.00020 -0.00020 2.09412 D15 0.00008 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D16 2.00931 0.00000 0.00000 -0.00002 -0.00002 2.00929 D17 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00001 D18 -2.09417 0.00001 0.00000 0.00003 0.00003 -2.09413 D19 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D20 -2.00916 0.00000 0.00000 -0.00014 -0.00014 -2.00930 D21 2.17978 0.00000 0.00000 -0.00002 -0.00002 2.17976 D22 -1.64460 -0.00001 0.00000 -0.00072 -0.00072 -1.64532 D23 1.11936 -0.00003 0.00000 0.00097 0.00097 1.12033 D24 0.31866 0.00003 0.00000 -0.00089 -0.00089 0.31776 D25 3.08262 0.00001 0.00000 0.00080 0.00080 3.08342 D26 2.92266 -0.00001 0.00000 0.00078 0.00078 2.92345 D27 -0.59656 -0.00003 0.00000 0.00248 0.00248 -0.59408 D28 0.59650 0.00003 0.00000 -0.00242 -0.00242 0.59408 D29 -3.08264 -0.00001 0.00000 -0.00077 -0.00077 -3.08342 D30 -1.11943 0.00003 0.00000 -0.00089 -0.00089 -1.12033 D31 -2.92272 0.00001 0.00000 -0.00072 -0.00072 -2.92344 D32 -0.31868 -0.00003 0.00000 0.00092 0.00092 -0.31776 D33 1.64453 0.00001 0.00000 0.00080 0.00080 1.64533 D34 0.00008 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D35 2.09433 -0.00001 0.00000 -0.00021 -0.00021 2.09412 D36 -2.17962 0.00000 0.00000 -0.00015 -0.00015 -2.17977 D37 -2.09417 0.00001 0.00000 0.00004 0.00003 -2.09413 D38 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00001 D39 2.00931 0.00000 0.00000 -0.00003 -0.00003 2.00929 D40 2.17978 0.00000 0.00000 -0.00002 -0.00002 2.17976 D41 -2.00916 0.00000 0.00000 -0.00014 -0.00014 -2.00930 D42 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00001 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003673 0.001800 NO RMS Displacement 0.001230 0.001200 NO Predicted change in Energy=-1.086679D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428456 -0.000511 0.412091 2 1 0 1.614939 -0.000593 1.487174 3 6 0 1.102880 -1.220525 -0.176692 4 1 0 1.112494 -1.300594 -1.260548 5 1 0 1.327687 -2.147536 0.344515 6 6 0 -1.103751 -1.219735 -0.176697 7 1 0 -1.329223 -2.146589 0.344503 8 1 0 -1.113418 -1.299791 -1.260554 9 6 0 -1.428456 0.000508 0.412090 10 1 0 -1.614939 0.000555 1.487174 11 6 0 -1.102881 1.220540 -0.176654 12 1 0 -1.112494 1.300642 -1.260508 13 1 0 -1.327690 2.147535 0.344581 14 6 0 1.103752 1.219751 -0.176659 15 1 0 1.113418 1.299840 -1.260513 16 1 0 1.329225 2.146588 0.344570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091137 0.000000 3 C 1.393233 2.125768 0.000000 4 H 2.141907 3.080979 1.086852 0.000000 5 H 2.150450 2.448990 1.086989 1.827525 0.000000 6 C 2.871455 3.412631 2.206631 2.468403 2.654123 7 H 3.494998 3.818257 2.654123 3.042019 2.656911 8 H 3.308623 4.084343 2.468404 2.225912 3.042024 9 C 2.856912 3.227702 2.871454 3.308627 3.494995 10 H 3.227702 3.229879 3.412628 4.084343 3.818248 11 C 2.871455 3.412629 3.290012 3.526872 4.186074 12 H 3.308627 4.084343 3.526872 3.423011 4.518907 13 H 3.494996 3.818250 4.186075 4.518908 5.049620 14 C 1.393233 2.125768 2.440276 2.743543 3.414731 15 H 2.141907 3.080979 2.743541 2.600433 3.808730 16 H 2.150451 2.448991 3.414732 3.808731 4.294124 6 7 8 9 10 6 C 0.000000 7 H 1.086989 0.000000 8 H 1.086852 1.827525 0.000000 9 C 1.393233 2.150451 2.141907 0.000000 10 H 2.125768 2.448991 3.080979 1.091137 0.000000 11 C 2.440276 3.414732 2.743541 1.393233 2.125768 12 H 2.743543 3.808731 2.600433 2.141907 3.080979 13 H 3.414731 4.294124 3.808730 2.150451 2.448990 14 C 3.290009 4.186074 3.526862 2.871455 3.412632 15 H 3.526862 4.518899 3.422993 3.308624 4.084343 16 H 4.186075 5.049625 4.518899 3.495000 3.818259 11 12 13 14 15 11 C 0.000000 12 H 1.086852 0.000000 13 H 1.086989 1.827525 0.000000 14 C 2.206633 2.468404 2.654126 0.000000 15 H 2.468405 2.225913 3.042026 1.086852 0.000000 16 H 2.654125 3.042021 2.656915 1.086989 1.827525 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 1.428456 0.000002 -0.411759 2 1 0 1.614939 0.000016 -1.486842 3 6 0 1.103320 1.220133 0.177024 4 1 0 1.112962 1.300198 1.260880 5 1 0 1.328460 2.147063 -0.344183 6 6 0 -1.103312 1.220137 0.177029 7 1 0 -1.328451 2.147072 -0.344171 8 1 0 -1.112950 1.300196 1.260886 9 6 0 -1.428456 0.000011 -0.411759 10 1 0 -1.614939 0.000031 -1.486842 11 6 0 -1.103320 -1.220138 0.176986 12 1 0 -1.112962 -1.300237 1.260839 13 1 0 -1.328462 -2.147052 -0.344250 14 6 0 1.103313 -1.220143 0.176991 15 1 0 1.112951 -1.300236 1.260845 16 1 0 1.328453 -2.147061 -0.344239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421878 3.5671239 2.2803292 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 225.1459037178 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= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\b3_boat_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000025 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) = -234.543093071 A.U. after 7 cycles NFock= 7 Conv=0.52D-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 0.000007149 0.000000182 0.000007432 2 1 -0.000001465 0.000000025 -0.000008501 3 6 0.000004242 -0.000001060 -0.000002237 4 1 0.000001474 0.000000591 0.000005610 5 1 -0.000000129 0.000006041 -0.000002893 6 6 -0.000004338 -0.000000976 -0.000002256 7 1 0.000000194 0.000006045 -0.000002843 8 1 -0.000001500 0.000000559 0.000005621 9 6 -0.000007150 0.000000095 0.000007431 10 1 0.000001466 0.000000006 -0.000008501 11 6 -0.000004414 0.000000867 -0.000002211 12 1 -0.000001444 -0.000000576 0.000005622 13 1 0.000000186 -0.000006017 -0.000002864 14 6 0.000004510 0.000000781 -0.000002230 15 1 0.000001469 -0.000000544 0.000005634 16 1 -0.000000250 -0.000006021 -0.000002814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008501 RMS 0.000004021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008627 RMS 0.000002992 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 --- -0.03697 0.00248 0.00748 0.00884 0.01300 Eigenvalues --- 0.01498 0.02540 0.02668 0.03222 0.03332 Eigenvalues --- 0.03972 0.04143 0.04421 0.05092 0.05418 Eigenvalues --- 0.05504 0.05566 0.05662 0.05891 0.06184 Eigenvalues --- 0.06876 0.07246 0.08031 0.11014 0.11050 Eigenvalues --- 0.12234 0.13664 0.18688 0.37749 0.37864 Eigenvalues --- 0.38208 0.38332 0.38589 0.38814 0.38818 Eigenvalues --- 0.38879 0.38885 0.38889 0.40954 0.46161 Eigenvalues --- 0.46444 0.54701 Eigenvectors required to have negative eigenvalues: R14 R6 D26 D8 D1 1 0.56680 -0.56680 -0.12170 0.12170 0.12158 D31 D11 D28 D27 D4 1 -0.12157 0.11970 -0.11960 -0.11955 0.11946 RFO step: Lambda0=1.324981791D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005183 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 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R2 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R3 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R6 4.16993 0.00001 0.00000 0.00029 0.00029 4.17022 R7 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R8 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R9 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R10 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R11 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R12 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R13 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R14 4.16993 0.00001 0.00000 0.00029 0.00029 4.17022 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A2 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A3 2.13402 0.00000 0.00000 0.00000 0.00000 2.13402 A4 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A5 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A6 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A7 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A8 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A9 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A10 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A11 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A12 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A13 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A14 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A15 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A16 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A17 2.13402 0.00000 0.00000 0.00000 0.00000 2.13402 A18 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A22 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A23 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A24 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77943 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A27 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A28 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A29 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77942 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 D1 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D2 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D3 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D4 0.59408 0.00000 0.00000 -0.00010 -0.00010 0.59398 D5 -3.08341 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D6 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D7 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D8 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D9 0.31776 0.00000 0.00000 -0.00005 -0.00005 0.31772 D10 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D11 -0.59408 0.00000 0.00000 0.00010 0.00010 -0.59398 D12 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D13 -2.17977 0.00000 0.00000 0.00001 0.00001 -2.17976 D14 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 D15 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D17 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D19 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D21 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D22 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D23 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D24 0.31776 0.00000 0.00000 -0.00005 -0.00005 0.31772 D25 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D26 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D27 -0.59408 0.00000 0.00000 0.00010 0.00010 -0.59398 D28 0.59408 0.00000 0.00000 -0.00010 -0.00010 0.59398 D29 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D30 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D31 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D32 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D33 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D34 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D35 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 D36 -2.17977 0.00000 0.00000 0.00001 0.00001 -2.17976 D37 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D38 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D40 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D41 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D42 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000148 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-2.663572D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0911 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3932 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0869 -DE/DX = 0.0 ! ! R5 R(3,5) 1.087 -DE/DX = 0.0 ! ! R6 R(3,6) 2.2066 -DE/DX = 0.0 ! ! R7 R(6,7) 1.087 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R9 R(6,9) 1.3932 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0911 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3932 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0869 -DE/DX = 0.0 ! ! R13 R(11,13) 1.087 -DE/DX = 0.0 ! ! R14 R(11,14) 2.2066 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0869 -DE/DX = 0.0 ! ! R16 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.1459 -DE/DX = 0.0 ! ! A2 A(2,1,14) 117.1459 -DE/DX = 0.0 ! ! A3 A(3,1,14) 122.2701 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.9392 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.7244 -DE/DX = 0.0 ! ! A6 A(1,3,6) 103.4956 -DE/DX = 0.0 ! ! A7 A(4,3,5) 114.426 -DE/DX = 0.0 ! ! A8 A(4,3,6) 90.5082 -DE/DX = 0.0 ! ! A9 A(5,3,6) 101.9538 -DE/DX = 0.0 ! ! A10 A(3,6,7) 101.9537 -DE/DX = 0.0 ! ! A11 A(3,6,8) 90.5082 -DE/DX = 0.0 ! ! A12 A(3,6,9) 103.4956 -DE/DX = 0.0 ! ! A13 A(7,6,8) 114.426 -DE/DX = 0.0 ! ! A14 A(7,6,9) 119.7244 -DE/DX = 0.0 ! ! A15 A(8,6,9) 118.9391 -DE/DX = 0.0 ! ! A16 A(6,9,10) 117.1459 -DE/DX = 0.0 ! ! A17 A(6,9,11) 122.2701 -DE/DX = 0.0 ! ! A18 A(10,9,11) 117.1459 -DE/DX = 0.0 ! ! A19 A(9,11,12) 118.9392 -DE/DX = 0.0 ! ! A20 A(9,11,13) 119.7244 -DE/DX = 0.0 ! ! A21 A(9,11,14) 103.4956 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.426 -DE/DX = 0.0 ! ! A23 A(12,11,14) 90.5082 -DE/DX = 0.0 ! ! A24 A(13,11,14) 101.9539 -DE/DX = 0.0 ! ! A25 A(1,14,11) 103.4956 -DE/DX = 0.0 ! ! A26 A(1,14,15) 118.9391 -DE/DX = 0.0 ! ! A27 A(1,14,16) 119.7244 -DE/DX = 0.0 ! ! A28 A(11,14,15) 90.5082 -DE/DX = 0.0 ! ! A29 A(11,14,16) 101.9538 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.426 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -167.501 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -18.2061 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 94.2704 -DE/DX = 0.0 ! ! D4 D(14,1,3,4) 34.0385 -DE/DX = 0.0 ! ! D5 D(14,1,3,5) -176.6667 -DE/DX = 0.0 ! ! D6 D(14,1,3,6) -64.1901 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) -94.2702 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 167.5012 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 18.2065 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) 64.1904 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -34.0382 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 176.667 -DE/DX = 0.0 ! ! D13 D(1,3,6,7) -124.8916 -DE/DX = 0.0 ! ! D14 D(1,3,6,8) 119.9844 -DE/DX = 0.0 ! ! D15 D(1,3,6,9) -0.0003 -DE/DX = 0.0 ! ! D16 D(4,3,6,7) 115.1236 -DE/DX = 0.0 ! ! D17 D(4,3,6,8) -0.0003 -DE/DX = 0.0 ! ! D18 D(4,3,6,9) -119.9851 -DE/DX = 0.0 ! ! D19 D(5,3,6,7) -0.0003 -DE/DX = 0.0 ! ! D20 D(5,3,6,8) -115.1243 -DE/DX = 0.0 ! ! D21 D(5,3,6,9) 124.891 -DE/DX = 0.0 ! ! D22 D(3,6,9,10) -94.2701 -DE/DX = 0.0 ! ! D23 D(3,6,9,11) 64.1904 -DE/DX = 0.0 ! ! D24 D(7,6,9,10) 18.2064 -DE/DX = 0.0 ! ! D25 D(7,6,9,11) 176.6669 -DE/DX = 0.0 ! ! D26 D(8,6,9,10) 167.5012 -DE/DX = 0.0 ! ! D27 D(8,6,9,11) -34.0383 -DE/DX = 0.0 ! ! D28 D(6,9,11,12) 34.0385 -DE/DX = 0.0 ! ! D29 D(6,9,11,13) -176.6667 -DE/DX = 0.0 ! ! D30 D(6,9,11,14) -64.1901 -DE/DX = 0.0 ! ! D31 D(10,9,11,12) -167.501 -DE/DX = 0.0 ! ! D32 D(10,9,11,13) -18.2062 -DE/DX = 0.0 ! ! D33 D(10,9,11,14) 94.2704 -DE/DX = 0.0 ! ! D34 D(9,11,14,1) -0.0003 -DE/DX = 0.0 ! ! D35 D(9,11,14,15) 119.9844 -DE/DX = 0.0 ! ! D36 D(9,11,14,16) -124.8917 -DE/DX = 0.0 ! ! D37 D(12,11,14,1) -119.985 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) -0.0003 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 115.1236 -DE/DX = 0.0 ! ! D40 D(13,11,14,1) 124.891 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -115.1243 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) -0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428456 -0.000511 0.412091 2 1 0 1.614939 -0.000593 1.487174 3 6 0 1.102880 -1.220525 -0.176692 4 1 0 1.112494 -1.300594 -1.260548 5 1 0 1.327687 -2.147536 0.344515 6 6 0 -1.103751 -1.219735 -0.176697 7 1 0 -1.329223 -2.146589 0.344503 8 1 0 -1.113418 -1.299791 -1.260554 9 6 0 -1.428456 0.000508 0.412090 10 1 0 -1.614939 0.000555 1.487174 11 6 0 -1.102881 1.220540 -0.176654 12 1 0 -1.112494 1.300642 -1.260508 13 1 0 -1.327690 2.147535 0.344581 14 6 0 1.103752 1.219751 -0.176659 15 1 0 1.113418 1.299840 -1.260513 16 1 0 1.329225 2.146588 0.344570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091137 0.000000 3 C 1.393233 2.125768 0.000000 4 H 2.141907 3.080979 1.086852 0.000000 5 H 2.150450 2.448990 1.086989 1.827525 0.000000 6 C 2.871455 3.412631 2.206631 2.468403 2.654123 7 H 3.494998 3.818257 2.654123 3.042019 2.656911 8 H 3.308623 4.084343 2.468404 2.225912 3.042024 9 C 2.856912 3.227702 2.871454 3.308627 3.494995 10 H 3.227702 3.229879 3.412628 4.084343 3.818248 11 C 2.871455 3.412629 3.290012 3.526872 4.186074 12 H 3.308627 4.084343 3.526872 3.423011 4.518907 13 H 3.494996 3.818250 4.186075 4.518908 5.049620 14 C 1.393233 2.125768 2.440276 2.743543 3.414731 15 H 2.141907 3.080979 2.743541 2.600433 3.808730 16 H 2.150451 2.448991 3.414732 3.808731 4.294124 6 7 8 9 10 6 C 0.000000 7 H 1.086989 0.000000 8 H 1.086852 1.827525 0.000000 9 C 1.393233 2.150451 2.141907 0.000000 10 H 2.125768 2.448991 3.080979 1.091137 0.000000 11 C 2.440276 3.414732 2.743541 1.393233 2.125768 12 H 2.743543 3.808731 2.600433 2.141907 3.080979 13 H 3.414731 4.294124 3.808730 2.150451 2.448990 14 C 3.290009 4.186074 3.526862 2.871455 3.412632 15 H 3.526862 4.518899 3.422993 3.308624 4.084343 16 H 4.186075 5.049625 4.518899 3.495000 3.818259 11 12 13 14 15 11 C 0.000000 12 H 1.086852 0.000000 13 H 1.086989 1.827525 0.000000 14 C 2.206633 2.468404 2.654126 0.000000 15 H 2.468405 2.225913 3.042026 1.086852 0.000000 16 H 2.654125 3.042021 2.656915 1.086989 1.827525 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 1.428456 0.000002 -0.411759 2 1 0 1.614939 0.000016 -1.486842 3 6 0 1.103320 1.220133 0.177024 4 1 0 1.112962 1.300198 1.260880 5 1 0 1.328460 2.147063 -0.344183 6 6 0 -1.103312 1.220137 0.177029 7 1 0 -1.328451 2.147072 -0.344171 8 1 0 -1.112950 1.300196 1.260886 9 6 0 -1.428456 0.000011 -0.411759 10 1 0 -1.614939 0.000031 -1.486842 11 6 0 -1.103320 -1.220138 0.176986 12 1 0 -1.112962 -1.300237 1.260839 13 1 0 -1.328462 -2.147052 -0.344250 14 6 0 1.103313 -1.220143 0.176991 15 1 0 1.112951 -1.300236 1.260845 16 1 0 1.328453 -2.147061 -0.344239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421878 3.5671239 2.2803292 ********************************************************************** 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 -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06409 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11765 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.723794 0.377111 0.566544 -0.035404 -0.025869 -0.023315 2 H 0.377111 0.617640 -0.054237 0.005751 -0.007039 0.000339 3 C 0.566544 -0.054237 5.092617 0.370465 0.364835 0.107709 4 H -0.035404 0.005751 0.370465 0.575631 -0.041537 -0.013111 5 H -0.025869 -0.007039 0.364835 -0.041537 0.567530 -0.007183 6 C -0.023315 0.000339 0.107709 -0.013111 -0.007183 5.092617 7 H 0.000374 0.000054 -0.007183 0.000861 -0.001471 0.364835 8 H -0.001341 -0.000051 -0.013111 -0.003861 0.000861 0.370465 9 C -0.041569 -0.001128 -0.023315 -0.001341 0.000374 0.566544 10 H -0.001128 -0.000315 0.000339 -0.000051 0.000054 -0.054237 11 C -0.023315 0.000339 -0.021191 0.001182 0.000207 -0.042818 12 H -0.001341 -0.000051 0.001182 -0.000174 -0.000008 -0.008936 13 H 0.000374 0.000054 0.000207 -0.000008 -0.000002 0.005211 14 C 0.566544 -0.054237 -0.042818 -0.008936 0.005211 -0.021191 15 H -0.035404 0.005751 -0.008936 0.005001 -0.000054 0.001183 16 H -0.025869 -0.007039 0.005211 -0.000054 -0.000208 0.000207 7 8 9 10 11 12 1 C 0.000374 -0.001341 -0.041569 -0.001128 -0.023315 -0.001341 2 H 0.000054 -0.000051 -0.001128 -0.000315 0.000339 -0.000051 3 C -0.007183 -0.013111 -0.023315 0.000339 -0.021191 0.001182 4 H 0.000861 -0.003861 -0.001341 -0.000051 0.001182 -0.000174 5 H -0.001471 0.000861 0.000374 0.000054 0.000207 -0.000008 6 C 0.364835 0.370465 0.566544 -0.054237 -0.042818 -0.008936 7 H 0.567530 -0.041537 -0.025869 -0.007039 0.005211 -0.000054 8 H -0.041537 0.575632 -0.035404 0.005751 -0.008936 0.005001 9 C -0.025869 -0.035404 4.723794 0.377111 0.566544 -0.035404 10 H -0.007039 0.005751 0.377111 0.617640 -0.054237 0.005751 11 C 0.005211 -0.008936 0.566544 -0.054237 5.092618 0.370465 12 H -0.000054 0.005001 -0.035404 0.005751 0.370465 0.575631 13 H -0.000208 -0.000054 -0.025869 -0.007039 0.364835 -0.041537 14 C 0.000207 0.001183 -0.023315 0.000339 0.107708 -0.013111 15 H -0.000008 -0.000174 -0.001341 -0.000051 -0.013111 -0.003861 16 H -0.000002 -0.000008 0.000374 0.000054 -0.007183 0.000861 13 14 15 16 1 C 0.000374 0.566544 -0.035404 -0.025869 2 H 0.000054 -0.054237 0.005751 -0.007039 3 C 0.000207 -0.042818 -0.008936 0.005211 4 H -0.000008 -0.008936 0.005001 -0.000054 5 H -0.000002 0.005211 -0.000054 -0.000208 6 C 0.005211 -0.021191 0.001183 0.000207 7 H -0.000208 0.000207 -0.000008 -0.000002 8 H -0.000054 0.001183 -0.000174 -0.000008 9 C -0.025869 -0.023315 -0.001341 0.000374 10 H -0.007039 0.000339 -0.000051 0.000054 11 C 0.364835 0.107708 -0.013111 -0.007183 12 H -0.041537 -0.013111 -0.003861 0.000861 13 H 0.567530 -0.007183 0.000861 -0.001471 14 C -0.007183 5.092617 0.370465 0.364835 15 H 0.000861 0.370465 0.575632 -0.041537 16 H -0.001471 0.364835 -0.041537 0.567530 Mulliken charges: 1 1 C -0.020186 2 H 0.117059 3 C -0.338319 4 H 0.145585 5 H 0.144298 6 C -0.338319 7 H 0.144298 8 H 0.145585 9 C -0.020186 10 H 0.117059 11 C -0.338319 12 H 0.145585 13 H 0.144298 14 C -0.338319 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.096873 3 C -0.048436 6 C -0.048436 9 C 0.096873 11 C -0.048437 14 C -0.048437 Electronic spatial extent (au): = 605.5376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 1.2143 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5297 XZZ= 0.0000 YZZ= -0.0001 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1345 YYYY= -319.1243 ZZZZ= -94.8291 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0017 ZZZX= 0.0000 ZZZY= -0.0018 XXYY= -119.4765 XXZZ= -79.0152 YYZZ= -70.2661 XXYZ= -0.0006 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251459037178D+02 E-N=-9.924391974396D+02 KE= 2.321693658997D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RB3LYP|6-31G(d)|C6H10|ETZ13|19-Jan- 2016|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,1.4284559878,-0.0005113428,0.4120906173|H,1.6149 390829,-0.0005926127,1.4871739164|C,1.1028802305,-1.2205249426,-0.1766 92321|H,1.1124937993,-1.3005935726,-1.260548063|H,1.3276872732,-2.1475 363734,0.3445146736|C,-1.1037511033,-1.2197354305,-0.1766974566|H,-1.3 29223291,-2.1465888372,0.3445032066|H,-1.1134179452,-1.2997907228,-1.2 605537548|C,-1.4284562165,0.0005077584,0.4120904671|H,-1.6149394573,0. 0005552039,1.4871737425|C,-1.1028811459,1.2205401176,-0.1766542283|H,- 1.1124942473,1.300642494,-1.2605075388|H,-1.3276896408,2.1475350921,0. 3445814695|C,1.1037516979,1.2197506119,-0.1766591227|H,1.1134183496,1. 2998396729,-1.2605129859|H,1.329225186,2.1465875538,0.344570318||Versi on=EM64W-G09RevD.01|State=1-A|HF=-234.5430931|RMSD=5.237e-009|RMSF=4.0 21e-006|Dipole=0.,-0.0000019,-0.0241243|Quadrupole=-3.4171572,1.724539 8,1.6926174,0.0018401,-0.0000003,-0.0000001|PG=C01 [X(C6H10)]||@ HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 0 hours 1 minutes 52.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 15:38:36 2016. 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\b3_boat_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4284559878,-0.0005113428,0.4120906173 H,0,1.6149390829,-0.0005926127,1.4871739164 C,0,1.1028802305,-1.2205249426,-0.176692321 H,0,1.1124937993,-1.3005935726,-1.260548063 H,0,1.3276872732,-2.1475363734,0.3445146736 C,0,-1.1037511033,-1.2197354305,-0.1766974566 H,0,-1.329223291,-2.1465888372,0.3445032066 H,0,-1.1134179452,-1.2997907228,-1.2605537548 C,0,-1.4284562165,0.0005077584,0.4120904671 H,0,-1.6149394573,0.0005552039,1.4871737425 C,0,-1.1028811459,1.2205401176,-0.1766542283 H,0,-1.1124942473,1.300642494,-1.2605075388 H,0,-1.3276896408,2.1475350921,0.3445814695 C,0,1.1037516979,1.2197506119,-0.1766591227 H,0,1.1134183496,1.2998396729,-1.2605129859 H,0,1.329225186,2.1465875538,0.344570318 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0911 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3932 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.087 calculate D2E/DX2 analytically ! ! R6 R(3,6) 2.2066 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.087 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0869 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.3932 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0911 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3932 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0869 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.087 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.2066 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.1459 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 117.1459 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 122.2701 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.9392 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.7244 calculate D2E/DX2 analytically ! ! A6 A(1,3,6) 103.4956 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 114.426 calculate D2E/DX2 analytically ! ! A8 A(4,3,6) 90.5082 calculate D2E/DX2 analytically ! ! A9 A(5,3,6) 101.9538 calculate D2E/DX2 analytically ! ! A10 A(3,6,7) 101.9537 calculate D2E/DX2 analytically ! ! A11 A(3,6,8) 90.5082 calculate D2E/DX2 analytically ! ! A12 A(3,6,9) 103.4956 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 114.426 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 119.7244 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 118.9391 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 117.1459 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 122.2701 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 117.1459 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 118.9392 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 119.7244 calculate D2E/DX2 analytically ! ! A21 A(9,11,14) 103.4956 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.426 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 90.5082 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 101.9539 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 103.4956 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 118.9391 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 119.7244 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 90.5082 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 101.9538 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.426 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -167.501 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -18.2061 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) 94.2704 calculate D2E/DX2 analytically ! ! D4 D(14,1,3,4) 34.0385 calculate D2E/DX2 analytically ! ! D5 D(14,1,3,5) -176.6667 calculate D2E/DX2 analytically ! ! D6 D(14,1,3,6) -64.1901 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) -94.2702 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 167.5012 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 18.2065 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) 64.1904 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -34.0382 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 176.667 calculate D2E/DX2 analytically ! ! D13 D(1,3,6,7) -124.8916 calculate D2E/DX2 analytically ! ! D14 D(1,3,6,8) 119.9844 calculate D2E/DX2 analytically ! ! D15 D(1,3,6,9) -0.0003 calculate D2E/DX2 analytically ! ! D16 D(4,3,6,7) 115.1236 calculate D2E/DX2 analytically ! ! D17 D(4,3,6,8) -0.0003 calculate D2E/DX2 analytically ! ! D18 D(4,3,6,9) -119.9851 calculate D2E/DX2 analytically ! ! D19 D(5,3,6,7) -0.0003 calculate D2E/DX2 analytically ! ! D20 D(5,3,6,8) -115.1243 calculate D2E/DX2 analytically ! ! D21 D(5,3,6,9) 124.891 calculate D2E/DX2 analytically ! ! D22 D(3,6,9,10) -94.2701 calculate D2E/DX2 analytically ! ! D23 D(3,6,9,11) 64.1904 calculate D2E/DX2 analytically ! ! D24 D(7,6,9,10) 18.2064 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,11) 176.6669 calculate D2E/DX2 analytically ! ! D26 D(8,6,9,10) 167.5012 calculate D2E/DX2 analytically ! ! D27 D(8,6,9,11) -34.0383 calculate D2E/DX2 analytically ! ! D28 D(6,9,11,12) 34.0385 calculate D2E/DX2 analytically ! ! D29 D(6,9,11,13) -176.6667 calculate D2E/DX2 analytically ! ! D30 D(6,9,11,14) -64.1901 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,12) -167.501 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,13) -18.2062 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,14) 94.2704 calculate D2E/DX2 analytically ! ! D34 D(9,11,14,1) -0.0003 calculate D2E/DX2 analytically ! ! D35 D(9,11,14,15) 119.9844 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,16) -124.8917 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,1) -119.985 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) -0.0003 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) 115.1236 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,1) 124.891 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) -115.1243 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,16) -0.0003 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 1.428456 -0.000511 0.412091 2 1 0 1.614939 -0.000593 1.487174 3 6 0 1.102880 -1.220525 -0.176692 4 1 0 1.112494 -1.300594 -1.260548 5 1 0 1.327687 -2.147536 0.344515 6 6 0 -1.103751 -1.219735 -0.176697 7 1 0 -1.329223 -2.146589 0.344503 8 1 0 -1.113418 -1.299791 -1.260554 9 6 0 -1.428456 0.000508 0.412090 10 1 0 -1.614939 0.000555 1.487174 11 6 0 -1.102881 1.220540 -0.176654 12 1 0 -1.112494 1.300642 -1.260508 13 1 0 -1.327690 2.147535 0.344581 14 6 0 1.103752 1.219751 -0.176659 15 1 0 1.113418 1.299840 -1.260513 16 1 0 1.329225 2.146588 0.344570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091137 0.000000 3 C 1.393233 2.125768 0.000000 4 H 2.141907 3.080979 1.086852 0.000000 5 H 2.150450 2.448990 1.086989 1.827525 0.000000 6 C 2.871455 3.412631 2.206631 2.468403 2.654123 7 H 3.494998 3.818257 2.654123 3.042019 2.656911 8 H 3.308623 4.084343 2.468404 2.225912 3.042024 9 C 2.856912 3.227702 2.871454 3.308627 3.494995 10 H 3.227702 3.229879 3.412628 4.084343 3.818248 11 C 2.871455 3.412629 3.290012 3.526872 4.186074 12 H 3.308627 4.084343 3.526872 3.423011 4.518907 13 H 3.494996 3.818250 4.186075 4.518908 5.049620 14 C 1.393233 2.125768 2.440276 2.743543 3.414731 15 H 2.141907 3.080979 2.743541 2.600433 3.808730 16 H 2.150451 2.448991 3.414732 3.808731 4.294124 6 7 8 9 10 6 C 0.000000 7 H 1.086989 0.000000 8 H 1.086852 1.827525 0.000000 9 C 1.393233 2.150451 2.141907 0.000000 10 H 2.125768 2.448991 3.080979 1.091137 0.000000 11 C 2.440276 3.414732 2.743541 1.393233 2.125768 12 H 2.743543 3.808731 2.600433 2.141907 3.080979 13 H 3.414731 4.294124 3.808730 2.150451 2.448990 14 C 3.290009 4.186074 3.526862 2.871455 3.412632 15 H 3.526862 4.518899 3.422993 3.308624 4.084343 16 H 4.186075 5.049625 4.518899 3.495000 3.818259 11 12 13 14 15 11 C 0.000000 12 H 1.086852 0.000000 13 H 1.086989 1.827525 0.000000 14 C 2.206633 2.468404 2.654126 0.000000 15 H 2.468405 2.225913 3.042026 1.086852 0.000000 16 H 2.654125 3.042021 2.656915 1.086989 1.827525 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 1.428456 0.000002 -0.411759 2 1 0 1.614939 0.000016 -1.486842 3 6 0 1.103320 1.220133 0.177024 4 1 0 1.112962 1.300198 1.260880 5 1 0 1.328460 2.147063 -0.344183 6 6 0 -1.103312 1.220137 0.177029 7 1 0 -1.328451 2.147072 -0.344171 8 1 0 -1.112950 1.300196 1.260886 9 6 0 -1.428456 0.000011 -0.411759 10 1 0 -1.614939 0.000031 -1.486842 11 6 0 -1.103320 -1.220138 0.176986 12 1 0 -1.112962 -1.300237 1.260839 13 1 0 -1.328462 -2.147052 -0.344250 14 6 0 1.103313 -1.220143 0.176991 15 1 0 1.112951 -1.300236 1.260845 16 1 0 1.328453 -2.147061 -0.344239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421878 3.5671239 2.2803292 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 225.1459037178 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= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope3\b3_boat_TS.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) = -234.543093071 A.U. after 1 cycles NFock= 1 Conv=0.74D-08 -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= 1.11D+02 8.40D+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= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.28D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.10D-14 4.29D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 69.67 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 -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06409 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11765 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.723794 0.377111 0.566544 -0.035404 -0.025869 -0.023315 2 H 0.377111 0.617640 -0.054237 0.005751 -0.007039 0.000339 3 C 0.566544 -0.054237 5.092618 0.370465 0.364835 0.107709 4 H -0.035404 0.005751 0.370465 0.575631 -0.041537 -0.013111 5 H -0.025869 -0.007039 0.364835 -0.041537 0.567530 -0.007183 6 C -0.023315 0.000339 0.107709 -0.013111 -0.007183 5.092618 7 H 0.000374 0.000054 -0.007183 0.000861 -0.001471 0.364835 8 H -0.001341 -0.000051 -0.013111 -0.003861 0.000861 0.370465 9 C -0.041569 -0.001128 -0.023315 -0.001341 0.000374 0.566544 10 H -0.001128 -0.000315 0.000339 -0.000051 0.000054 -0.054237 11 C -0.023315 0.000339 -0.021191 0.001182 0.000207 -0.042818 12 H -0.001341 -0.000051 0.001182 -0.000174 -0.000008 -0.008936 13 H 0.000374 0.000054 0.000207 -0.000008 -0.000002 0.005211 14 C 0.566544 -0.054237 -0.042818 -0.008936 0.005211 -0.021191 15 H -0.035404 0.005751 -0.008936 0.005001 -0.000054 0.001183 16 H -0.025869 -0.007039 0.005211 -0.000054 -0.000208 0.000207 7 8 9 10 11 12 1 C 0.000374 -0.001341 -0.041569 -0.001128 -0.023315 -0.001341 2 H 0.000054 -0.000051 -0.001128 -0.000315 0.000339 -0.000051 3 C -0.007183 -0.013111 -0.023315 0.000339 -0.021191 0.001182 4 H 0.000861 -0.003861 -0.001341 -0.000051 0.001182 -0.000174 5 H -0.001471 0.000861 0.000374 0.000054 0.000207 -0.000008 6 C 0.364835 0.370465 0.566544 -0.054237 -0.042818 -0.008936 7 H 0.567530 -0.041537 -0.025869 -0.007039 0.005211 -0.000054 8 H -0.041537 0.575632 -0.035404 0.005751 -0.008936 0.005001 9 C -0.025869 -0.035404 4.723794 0.377111 0.566544 -0.035404 10 H -0.007039 0.005751 0.377111 0.617640 -0.054237 0.005751 11 C 0.005211 -0.008936 0.566544 -0.054237 5.092616 0.370465 12 H -0.000054 0.005001 -0.035404 0.005751 0.370465 0.575632 13 H -0.000208 -0.000054 -0.025869 -0.007039 0.364835 -0.041537 14 C 0.000207 0.001183 -0.023315 0.000339 0.107708 -0.013111 15 H -0.000008 -0.000174 -0.001341 -0.000051 -0.013111 -0.003861 16 H -0.000002 -0.000008 0.000374 0.000054 -0.007183 0.000861 13 14 15 16 1 C 0.000374 0.566544 -0.035404 -0.025869 2 H 0.000054 -0.054237 0.005751 -0.007039 3 C 0.000207 -0.042818 -0.008936 0.005211 4 H -0.000008 -0.008936 0.005001 -0.000054 5 H -0.000002 0.005211 -0.000054 -0.000208 6 C 0.005211 -0.021191 0.001183 0.000207 7 H -0.000208 0.000207 -0.000008 -0.000002 8 H -0.000054 0.001183 -0.000174 -0.000008 9 C -0.025869 -0.023315 -0.001341 0.000374 10 H -0.007039 0.000339 -0.000051 0.000054 11 C 0.364835 0.107708 -0.013111 -0.007183 12 H -0.041537 -0.013111 -0.003861 0.000861 13 H 0.567530 -0.007183 0.000861 -0.001471 14 C -0.007183 5.092616 0.370465 0.364835 15 H 0.000861 0.370465 0.575632 -0.041537 16 H -0.001471 0.364835 -0.041537 0.567530 Mulliken charges: 1 1 C -0.020186 2 H 0.117059 3 C -0.338320 4 H 0.145585 5 H 0.144298 6 C -0.338320 7 H 0.144298 8 H 0.145585 9 C -0.020186 10 H 0.117059 11 C -0.338318 12 H 0.145585 13 H 0.144298 14 C -0.338318 15 H 0.145584 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.096873 3 C -0.048437 6 C -0.048437 9 C 0.096873 11 C -0.048436 14 C -0.048436 APT charges: 1 1 C -0.122098 2 H 0.004152 3 C 0.081455 4 H -0.013915 5 H -0.008568 6 C 0.081456 7 H -0.008568 8 H -0.013915 9 C -0.122098 10 H 0.004152 11 C 0.081457 12 H -0.013915 13 H -0.008569 14 C 0.081458 15 H -0.013915 16 H -0.008569 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.117946 3 C 0.058973 6 C 0.058973 9 C -0.117946 11 C 0.058973 14 C 0.058974 Electronic spatial extent (au): = 605.5376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 1.2143 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5297 XZZ= 0.0000 YZZ= -0.0001 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1345 YYYY= -319.1243 ZZZZ= -94.8291 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0017 ZZZX= 0.0000 ZZZY= -0.0018 XXYY= -119.4765 XXZZ= -79.0152 YYZZ= -70.2661 XXYZ= -0.0006 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251459037178D+02 E-N=-9.924391972575D+02 KE= 2.321693658989D+02 Exact polarizability: 72.802 0.000 80.965 0.000 0.000 55.245 Approx polarizability: 124.886 0.000 140.154 0.000 0.001 81.667 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 --- -530.3631 -8.3917 -0.0008 -0.0003 0.0005 15.4613 Low frequencies --- 17.6133 135.6118 261.7011 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5752849 1.2073919 0.5198257 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 -- -530.3631 135.5560 261.7011 Red. masses -- 9.1578 2.2437 6.7702 Frc consts -- 1.5177 0.0243 0.2732 IR Inten -- 0.3356 0.0000 0.2875 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.04 0.00 -0.14 0.00 0.03 2 1 0.00 0.02 0.00 0.00 0.19 0.00 -0.20 0.00 0.01 3 6 0.43 -0.03 -0.01 -0.01 -0.04 0.16 -0.35 -0.01 -0.01 4 1 -0.15 -0.03 -0.02 -0.11 -0.22 0.17 -0.14 0.02 -0.01 5 1 0.20 0.01 -0.02 0.04 0.04 0.33 -0.28 -0.02 -0.01 6 6 -0.43 -0.03 -0.01 -0.01 0.04 -0.16 0.35 -0.01 -0.01 7 1 -0.20 0.01 -0.02 0.04 -0.04 -0.33 0.28 -0.02 -0.01 8 1 0.15 -0.03 -0.02 -0.11 0.22 -0.17 0.14 0.02 -0.01 9 6 0.00 0.06 0.00 0.00 -0.04 0.00 0.14 0.00 0.03 10 1 0.00 0.02 0.00 0.00 -0.19 0.00 0.20 0.00 0.01 11 6 0.43 -0.03 0.01 0.01 0.04 0.16 0.35 0.01 -0.01 12 1 -0.15 -0.03 0.02 0.11 0.22 0.17 0.14 -0.02 -0.01 13 1 0.20 0.01 0.02 -0.04 -0.04 0.33 0.28 0.02 -0.01 14 6 -0.43 -0.03 0.01 0.01 -0.04 -0.16 -0.35 0.01 -0.01 15 1 0.15 -0.03 0.02 0.11 -0.22 -0.17 -0.14 -0.02 -0.01 16 1 -0.20 0.01 0.02 -0.04 0.04 -0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 339.3048 384.8882 401.5916 Red. masses -- 4.4914 2.0935 1.7250 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2894 1.9967 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.15 0.00 0.01 -0.03 0.00 0.12 2 1 0.00 0.17 0.00 0.53 0.00 0.08 -0.11 0.00 0.10 3 6 0.21 0.16 0.05 -0.07 0.00 -0.09 0.01 0.09 -0.03 4 1 0.21 0.16 0.05 -0.25 0.05 -0.09 0.08 0.37 -0.05 5 1 0.24 0.15 0.04 -0.02 0.00 -0.08 -0.02 -0.04 -0.28 6 6 0.21 -0.16 -0.05 -0.07 0.00 0.09 0.01 -0.09 0.03 7 1 0.24 -0.15 -0.04 -0.02 0.00 0.08 -0.02 0.04 0.28 8 1 0.21 -0.16 -0.05 -0.25 -0.05 0.09 0.08 -0.37 0.05 9 6 0.00 -0.13 0.00 0.15 0.00 -0.01 -0.03 0.00 -0.12 10 1 0.00 -0.17 0.00 0.53 0.00 -0.08 -0.11 0.00 -0.10 11 6 -0.21 -0.16 0.05 -0.07 0.00 0.09 0.01 0.09 0.03 12 1 -0.21 -0.16 0.05 -0.25 0.05 0.09 0.08 0.37 0.05 13 1 -0.24 -0.15 0.04 -0.02 0.00 0.08 -0.02 -0.04 0.28 14 6 -0.21 0.16 -0.05 -0.07 0.00 -0.09 0.01 -0.09 -0.03 15 1 -0.21 0.16 -0.05 -0.25 -0.05 -0.09 0.08 -0.37 -0.05 16 1 -0.24 0.15 -0.04 -0.02 0.00 -0.08 -0.02 0.04 -0.28 7 8 9 A A A Frequencies -- 403.9643 437.1311 747.4734 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1505 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.12 -0.11 0.00 0.08 0.13 0.00 0.00 2 1 0.49 0.00 0.17 -0.30 0.00 0.05 -0.23 0.00 -0.06 3 6 -0.04 0.04 -0.05 0.03 0.09 -0.02 0.00 -0.03 0.01 4 1 -0.17 0.19 -0.06 0.11 0.32 -0.04 0.22 0.08 0.01 5 1 0.07 -0.02 -0.12 -0.01 -0.03 -0.25 -0.38 -0.02 -0.13 6 6 0.04 0.04 -0.05 -0.03 0.09 -0.02 0.00 -0.03 0.01 7 1 -0.07 -0.02 -0.12 0.01 -0.03 -0.25 0.38 -0.02 -0.13 8 1 0.17 0.19 -0.06 -0.11 0.32 -0.04 -0.22 0.08 0.01 9 6 -0.16 0.00 0.12 0.11 0.00 0.08 -0.13 0.00 0.00 10 1 -0.49 0.00 0.17 0.30 0.00 0.05 0.23 0.00 -0.06 11 6 0.04 -0.04 -0.05 -0.03 -0.09 -0.02 0.00 0.03 0.01 12 1 0.17 -0.19 -0.06 -0.11 -0.32 -0.04 -0.22 -0.08 0.01 13 1 -0.07 0.02 -0.12 0.01 0.03 -0.25 0.38 0.02 -0.13 14 6 -0.04 -0.04 -0.05 0.03 -0.09 -0.02 0.00 0.03 0.01 15 1 -0.17 -0.19 -0.06 0.11 -0.32 -0.04 0.22 -0.08 0.01 16 1 0.07 0.02 -0.12 -0.01 0.03 -0.25 -0.38 0.02 -0.13 10 11 12 A A A Frequencies -- 769.4261 783.1778 831.6880 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6899 1.7000 23.3339 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 2 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 3 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 4 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 5 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 6 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 7 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 8 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 9 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 10 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 11 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 12 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 13 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 14 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 15 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 16 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 13 14 15 A A A Frequencies -- 864.9017 960.6723 981.9011 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5239 0.5783 0.7019 IR Inten -- 0.0000 0.0000 2.4285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.08 0.00 0.01 2 1 0.00 0.11 0.00 0.00 -0.22 0.00 -0.27 0.00 -0.06 3 6 0.00 -0.02 0.06 0.01 0.01 -0.03 -0.04 0.02 -0.01 4 1 0.29 0.16 0.04 0.22 -0.28 -0.01 0.28 -0.02 0.00 5 1 -0.30 -0.08 -0.17 -0.20 0.17 0.16 0.35 -0.02 0.07 6 6 0.00 0.02 -0.06 0.01 -0.01 0.03 0.04 0.02 -0.01 7 1 -0.30 0.08 0.17 -0.20 -0.17 -0.16 -0.35 -0.02 0.07 8 1 0.29 -0.16 -0.04 0.22 0.28 0.01 -0.28 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 0.00 0.01 10 1 0.00 -0.11 0.00 0.00 0.22 0.00 0.27 0.00 -0.06 11 6 0.00 0.02 0.06 -0.01 -0.01 -0.03 0.04 -0.02 -0.01 12 1 -0.29 -0.16 0.04 -0.22 0.28 -0.01 -0.28 0.02 0.00 13 1 0.30 0.08 -0.17 0.20 -0.17 0.16 -0.35 0.02 0.07 14 6 0.00 -0.02 -0.06 -0.01 0.01 0.03 -0.04 -0.02 -0.01 15 1 -0.29 0.16 -0.04 -0.22 -0.28 0.01 0.28 0.02 0.00 16 1 0.30 -0.08 0.17 0.20 0.17 -0.16 0.35 0.02 0.07 16 17 18 A A A Frequencies -- 989.4012 1013.0478 1020.1690 Red. masses -- 1.0830 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2427 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.00 0.04 0.00 -0.01 0.00 2 1 0.00 0.27 0.00 -0.20 0.00 -0.01 0.00 -0.01 0.00 3 6 -0.01 -0.02 0.03 -0.07 -0.04 -0.01 0.07 -0.01 0.00 4 1 -0.24 0.27 0.01 0.25 -0.01 -0.01 -0.36 0.01 -0.01 5 1 0.16 -0.17 -0.16 0.37 -0.15 -0.03 -0.33 0.07 -0.03 6 6 0.01 -0.02 0.03 -0.07 0.04 0.01 0.07 0.01 0.00 7 1 -0.16 -0.17 -0.16 0.37 0.15 0.03 -0.33 -0.07 0.03 8 1 0.24 0.27 0.01 0.25 0.01 0.01 -0.36 -0.01 0.01 9 6 0.00 0.00 0.00 0.05 0.00 -0.04 0.00 0.01 0.00 10 1 0.00 0.27 0.00 -0.20 0.00 0.01 0.00 0.01 0.00 11 6 -0.01 -0.02 -0.03 -0.07 -0.04 0.01 -0.07 0.01 0.00 12 1 -0.24 0.27 -0.01 0.25 -0.01 0.01 0.36 -0.01 -0.01 13 1 0.16 -0.17 0.16 0.37 -0.15 0.03 0.33 -0.07 -0.03 14 6 0.01 -0.02 -0.03 -0.07 0.04 -0.01 -0.07 -0.01 0.00 15 1 0.24 0.27 -0.01 0.25 0.01 -0.01 0.36 0.01 0.01 16 1 -0.16 -0.17 0.16 0.37 0.15 -0.03 0.33 0.07 0.03 19 20 21 A A A Frequencies -- 1037.4142 1040.7512 1080.0377 Red. masses -- 1.4364 1.4135 1.3459 Frc consts -- 0.9108 0.9021 0.9250 IR Inten -- 0.1735 42.6365 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.06 0.00 -0.01 -0.03 0.00 -0.05 2 1 -0.34 0.00 -0.07 0.45 0.00 0.09 0.43 0.00 0.03 3 6 0.01 0.09 -0.02 0.01 -0.08 0.03 -0.01 0.08 0.01 4 1 -0.24 -0.08 0.00 0.20 0.07 0.01 0.31 -0.03 0.03 5 1 -0.11 0.25 0.21 -0.13 -0.18 -0.20 -0.13 0.16 0.10 6 6 -0.01 0.09 -0.02 0.01 0.08 -0.03 0.01 0.08 0.01 7 1 0.11 0.25 0.21 -0.13 0.18 0.20 0.13 0.16 0.10 8 1 0.24 -0.08 0.00 0.20 -0.07 -0.01 -0.31 -0.03 0.03 9 6 -0.05 0.00 0.00 -0.06 0.00 0.01 0.03 0.00 -0.05 10 1 0.34 0.00 -0.07 0.45 0.00 -0.09 -0.43 0.00 0.03 11 6 -0.01 -0.09 -0.02 0.01 -0.08 -0.03 0.01 -0.08 0.01 12 1 0.24 0.08 0.00 0.20 0.07 -0.01 -0.31 0.03 0.03 13 1 0.11 -0.25 0.21 -0.13 -0.18 0.20 0.13 -0.16 0.10 14 6 0.01 -0.09 -0.02 0.01 0.08 0.03 -0.01 -0.08 0.01 15 1 -0.24 0.08 0.00 0.20 -0.07 0.01 0.31 0.03 0.03 16 1 -0.11 -0.25 0.21 -0.13 0.18 -0.20 -0.13 -0.16 0.10 22 23 24 A A A Frequencies -- 1081.2989 1284.8456 1286.6866 Red. masses -- 1.3312 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2342 0.8669 0.2277 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.09 0.00 -0.05 0.00 0.17 2 1 -0.28 0.00 -0.03 0.00 0.56 0.00 -0.06 0.00 0.18 3 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 0.03 -0.04 -0.09 4 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 0.04 -0.43 -0.07 5 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 -0.12 0.02 -0.02 6 6 0.04 0.08 0.00 0.01 -0.04 -0.05 0.03 0.04 0.09 7 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 -0.12 -0.02 0.02 8 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 0.04 0.43 0.07 9 6 0.00 0.00 -0.01 0.00 0.09 0.00 -0.05 0.00 -0.17 10 1 -0.28 0.00 0.03 0.00 0.56 0.00 -0.06 0.00 -0.18 11 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 0.03 -0.04 0.09 12 1 -0.37 0.09 0.02 0.18 -0.21 0.04 0.04 -0.43 0.07 13 1 0.06 -0.18 0.16 0.06 -0.07 0.06 -0.12 0.02 0.02 14 6 0.04 0.08 0.00 0.01 -0.04 0.05 0.03 0.04 -0.09 15 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 0.04 0.43 -0.07 16 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 -0.12 -0.02 -0.02 25 26 27 A A A Frequencies -- 1293.9513 1305.2588 1447.7163 Red. masses -- 2.0195 1.2586 1.3209 Frc consts -- 1.9922 1.2634 1.6311 IR Inten -- 0.5667 0.0000 4.0004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 2 1 -0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 3 6 0.02 -0.02 -0.09 0.02 -0.04 -0.05 -0.01 -0.01 0.03 4 1 0.16 -0.41 -0.06 0.04 -0.19 -0.05 -0.02 -0.20 0.03 5 1 -0.09 0.04 0.01 -0.01 -0.03 -0.05 0.06 -0.20 -0.27 6 6 -0.02 -0.02 -0.09 0.02 0.04 0.05 0.01 -0.01 0.03 7 1 0.09 0.04 0.01 -0.01 0.03 0.05 -0.06 -0.20 -0.27 8 1 -0.16 -0.41 -0.06 0.04 0.19 0.05 0.02 -0.20 0.03 9 6 0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 10 1 0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 11 6 -0.02 0.02 -0.09 -0.02 0.04 -0.05 -0.01 -0.01 -0.03 12 1 -0.16 0.41 -0.06 -0.04 0.19 -0.05 -0.02 -0.20 -0.03 13 1 0.09 -0.04 0.01 0.01 0.03 -0.05 0.06 -0.20 0.27 14 6 0.02 0.02 -0.09 -0.02 -0.04 0.05 0.01 -0.01 -0.03 15 1 0.16 0.41 -0.06 -0.04 -0.19 0.05 0.02 -0.20 -0.03 16 1 -0.09 -0.04 0.01 0.01 -0.03 0.05 -0.06 -0.20 0.27 28 29 30 A A A Frequencies -- 1460.1356 1542.4922 1556.7188 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3410 5.4704 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 0.02 0.00 -0.04 0.02 0.00 -0.03 2 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 3 6 -0.01 -0.01 -0.02 -0.01 0.07 0.04 -0.01 0.06 0.04 4 1 0.05 0.28 -0.03 -0.05 -0.31 0.07 -0.07 -0.31 0.06 5 1 -0.03 0.19 0.31 0.03 -0.16 -0.34 0.02 -0.16 -0.33 6 6 -0.01 0.01 0.02 -0.01 -0.07 -0.04 0.01 0.06 0.04 7 1 -0.03 -0.19 -0.31 0.03 0.16 0.34 -0.02 -0.16 -0.33 8 1 0.05 -0.28 0.03 -0.05 0.31 -0.07 0.07 -0.31 0.06 9 6 0.00 0.08 0.00 0.02 0.00 0.04 -0.02 0.00 -0.03 10 1 0.00 -0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 11 6 0.01 0.01 -0.02 -0.01 0.07 -0.04 0.01 -0.06 0.04 12 1 -0.05 -0.28 -0.03 -0.05 -0.31 -0.07 0.07 0.31 0.06 13 1 0.03 -0.20 0.31 0.03 -0.16 0.34 -0.02 0.16 -0.33 14 6 0.01 -0.01 0.02 -0.01 -0.07 0.04 -0.01 -0.06 0.04 15 1 -0.05 0.28 0.03 -0.05 0.31 0.07 -0.07 0.31 0.06 16 1 0.03 0.20 -0.31 0.03 0.16 -0.34 0.02 0.16 -0.33 31 32 33 A A A Frequencies -- 1575.2138 1639.2726 3134.9662 Red. masses -- 1.8792 3.4706 1.0843 Frc consts -- 2.7473 5.4949 6.2788 IR Inten -- 0.2023 0.0000 8.5655 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 0.00 0.26 0.00 0.01 0.00 -0.06 2 1 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.12 0.00 0.67 3 6 -0.01 -0.09 -0.03 0.02 -0.14 -0.04 0.00 -0.01 0.00 4 1 0.09 0.33 -0.06 0.02 0.29 -0.09 0.00 0.00 0.03 5 1 0.05 0.05 0.26 0.01 -0.01 0.20 0.02 0.10 -0.06 6 6 0.01 -0.09 -0.03 0.02 0.14 0.04 0.00 0.01 0.00 7 1 -0.05 0.05 0.26 0.01 0.01 -0.20 0.02 -0.10 0.06 8 1 -0.09 0.33 -0.06 0.02 -0.29 0.09 0.00 0.00 -0.03 9 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.01 0.00 0.06 10 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.12 0.00 -0.67 11 6 -0.01 -0.09 0.03 -0.02 0.14 -0.04 0.00 -0.01 0.00 12 1 0.09 0.33 0.06 -0.02 -0.29 -0.09 0.00 0.00 -0.03 13 1 0.05 0.05 -0.26 -0.01 0.01 0.20 0.02 0.10 0.06 14 6 0.01 -0.09 0.03 -0.02 -0.14 0.04 0.00 0.01 0.00 15 1 -0.09 0.33 0.06 -0.02 0.29 0.09 0.00 0.00 0.03 16 1 -0.05 0.05 -0.26 -0.01 -0.01 -0.20 0.02 -0.10 -0.06 34 35 36 A A A Frequencies -- 3138.1713 3147.7942 3151.7692 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2990 6.1780 6.2128 IR Inten -- 33.3442 0.0000 10.7345 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 2 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 3 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 4 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 5 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 6 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 7 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 8 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 9 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 11 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 12 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 13 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 14 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 15 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 16 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 37 38 39 A A A Frequencies -- 3157.2671 3162.8973 3226.1196 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2456 6.8469 IR Inten -- 31.5544 5.2531 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 -0.01 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 4 1 0.00 0.02 0.37 0.01 -0.02 -0.36 0.00 0.03 0.31 5 1 0.07 0.29 -0.17 -0.06 -0.28 0.17 -0.08 -0.33 0.19 6 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 7 1 -0.07 0.29 -0.17 0.06 -0.28 0.17 -0.08 0.33 -0.19 8 1 0.00 0.02 0.37 -0.01 -0.02 -0.36 0.00 -0.03 -0.31 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.02 0.00 0.10 0.00 0.00 0.00 11 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 12 1 0.00 0.02 -0.37 -0.01 0.02 -0.36 0.00 -0.03 0.31 13 1 0.07 0.29 0.17 0.06 0.28 0.17 0.08 0.33 0.19 14 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 15 1 0.00 0.02 -0.37 0.01 0.02 -0.36 0.00 0.03 -0.31 16 1 -0.07 0.29 0.17 -0.06 0.28 0.17 0.08 -0.33 -0.19 40 41 42 A A A Frequencies -- 3227.2142 3237.4341 3241.2088 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8456 6.8843 6.8972 IR Inten -- 1.2066 14.5820 48.4615 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 3 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 4 1 0.00 -0.03 -0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 5 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.07 0.30 -0.17 6 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.07 0.30 -0.17 8 1 0.00 0.03 0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 11 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 12 1 0.00 -0.03 0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 13 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.07 -0.30 -0.17 14 6 -0.01 0.03 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 15 1 0.00 0.03 -0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.07 -0.30 -0.17 ------------------- - 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 -- 406.27305 505.93735 791.43890 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00002 Z 0.00000 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17119 0.10944 Rotational constants (GHZ): 4.44219 3.56712 2.28033 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.2 (Joules/Mol) 88.32270 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.03 376.53 488.18 553.77 577.80 (Kelvin) 581.21 628.93 1075.45 1107.03 1126.82 1196.61 1244.40 1382.19 1412.73 1423.53 1457.55 1467.79 1492.61 1497.41 1553.93 1555.75 1848.60 1851.25 1861.71 1877.97 2082.94 2100.81 2219.30 2239.77 2266.38 2358.54 4510.51 4515.12 4528.97 4534.69 4542.60 4550.70 4641.66 4643.24 4657.94 4663.37 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111342 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431752 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 77.217 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.557 11.498 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.611743D-51 -51.213431 -117.923283 Total V=0 0.336887D+14 13.527484 31.148183 Vib (Bot) 0.144964D-63 -63.838741 -146.994133 Vib (Bot) 1 0.150178D+01 0.176607 0.406653 Vib (Bot) 2 0.741567D+00 -0.129850 -0.298990 Vib (Bot) 3 0.547492D+00 -0.261622 -0.602408 Vib (Bot) 4 0.468150D+00 -0.329615 -0.758968 Vib (Bot) 5 0.443307D+00 -0.353295 -0.813492 Vib (Bot) 6 0.439934D+00 -0.356612 -0.821130 Vib (Bot) 7 0.396369D+00 -0.401900 -0.925410 Vib (V=0) 0.798315D+01 0.902174 2.077333 Vib (V=0) 1 0.208283D+01 0.318654 0.733728 Vib (V=0) 2 0.139438D+01 0.144382 0.332452 Vib (V=0) 3 0.124145D+01 0.093929 0.216280 Vib (V=0) 4 0.118496D+01 0.073702 0.169705 Vib (V=0) 5 0.116822D+01 0.067526 0.155483 Vib (V=0) 6 0.116599D+01 0.066695 0.153570 Vib (V=0) 7 0.113805D+01 0.056161 0.129317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144382D+06 5.159512 11.880217 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007149 0.000000370 0.000007426 2 1 -0.000001463 -0.000000003 -0.000008497 3 6 0.000004242 -0.000001072 -0.000002258 4 1 0.000001473 0.000000580 0.000005579 5 1 -0.000000115 0.000005986 -0.000002866 6 6 -0.000004337 -0.000000989 -0.000002277 7 1 0.000000180 0.000005990 -0.000002816 8 1 -0.000001499 0.000000548 0.000005591 9 6 -0.000007151 0.000000285 0.000007425 10 1 0.000001464 -0.000000023 -0.000008497 11 6 -0.000004404 0.000000852 -0.000002206 12 1 -0.000001444 -0.000000588 0.000005667 13 1 0.000000197 -0.000006071 -0.000002887 14 6 0.000004500 0.000000766 -0.000002224 15 1 0.000001469 -0.000000556 0.000005678 16 1 -0.000000261 -0.000006075 -0.000002837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008497 RMS 0.000004021 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008623 RMS 0.000002992 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 --- -0.03655 0.00233 0.00719 0.00820 0.01311 Eigenvalues --- 0.01481 0.02386 0.02474 0.02989 0.03104 Eigenvalues --- 0.03792 0.03889 0.04163 0.04843 0.05283 Eigenvalues --- 0.05328 0.05484 0.05492 0.05598 0.05862 Eigenvalues --- 0.06505 0.06971 0.07567 0.10574 0.10823 Eigenvalues --- 0.12097 0.13133 0.17792 0.34705 0.34948 Eigenvalues --- 0.35539 0.35676 0.35874 0.36079 0.36100 Eigenvalues --- 0.36142 0.36165 0.36386 0.37920 0.43334 Eigenvalues --- 0.43573 0.51523 Eigenvectors required to have negative eigenvalues: R6 R14 D1 D31 D26 1 -0.57599 0.57599 0.11797 -0.11797 -0.11797 D8 D4 D28 D27 D11 1 0.11797 0.11570 -0.11570 -0.11570 0.11570 Angle between quadratic step and forces= 66.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005206 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 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R2 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R3 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R6 4.16993 0.00001 0.00000 0.00029 0.00029 4.17022 R7 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R8 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R9 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R10 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R11 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R12 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R13 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R14 4.16993 0.00001 0.00000 0.00029 0.00029 4.17022 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A2 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A3 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A4 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A5 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A6 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A7 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A8 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A9 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A10 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A11 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A12 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A13 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A14 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A15 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A16 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A17 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A18 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A22 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A23 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A24 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77942 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A27 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A28 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A29 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77942 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 D1 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D2 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D3 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D4 0.59408 0.00000 0.00000 -0.00010 -0.00010 0.59399 D5 -3.08341 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D6 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D7 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D8 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D9 0.31776 0.00000 0.00000 -0.00005 -0.00005 0.31772 D10 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D11 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59399 D12 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D13 -2.17977 0.00000 0.00000 0.00001 0.00001 -2.17976 D14 2.09412 0.00000 0.00000 0.00000 0.00000 2.09413 D15 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D16 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D19 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D20 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D21 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D22 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D23 1.12033 0.00000 0.00000 0.00004 0.00004 1.12038 D24 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D25 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D26 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D27 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59399 D28 0.59408 0.00000 0.00000 -0.00010 -0.00010 0.59399 D29 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D30 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D31 -2.92344 0.00000 0.00000 -0.00003 -0.00003 -2.92347 D32 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D33 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D34 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D35 2.09412 0.00000 0.00000 0.00000 0.00000 2.09413 D36 -2.17977 0.00000 0.00000 0.00001 0.00001 -2.17976 D37 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D38 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D39 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D40 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D41 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D42 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000148 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-2.719453D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0911 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3932 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0869 -DE/DX = 0.0 ! ! R5 R(3,5) 1.087 -DE/DX = 0.0 ! ! R6 R(3,6) 2.2066 -DE/DX = 0.0 ! ! R7 R(6,7) 1.087 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R9 R(6,9) 1.3932 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0911 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3932 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0869 -DE/DX = 0.0 ! ! R13 R(11,13) 1.087 -DE/DX = 0.0 ! ! R14 R(11,14) 2.2066 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0869 -DE/DX = 0.0 ! ! R16 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.1459 -DE/DX = 0.0 ! ! A2 A(2,1,14) 117.1459 -DE/DX = 0.0 ! ! A3 A(3,1,14) 122.2701 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.9392 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.7244 -DE/DX = 0.0 ! ! A6 A(1,3,6) 103.4956 -DE/DX = 0.0 ! ! A7 A(4,3,5) 114.426 -DE/DX = 0.0 ! ! A8 A(4,3,6) 90.5082 -DE/DX = 0.0 ! ! A9 A(5,3,6) 101.9538 -DE/DX = 0.0 ! ! A10 A(3,6,7) 101.9537 -DE/DX = 0.0 ! ! A11 A(3,6,8) 90.5082 -DE/DX = 0.0 ! ! A12 A(3,6,9) 103.4956 -DE/DX = 0.0 ! ! A13 A(7,6,8) 114.426 -DE/DX = 0.0 ! ! A14 A(7,6,9) 119.7244 -DE/DX = 0.0 ! ! A15 A(8,6,9) 118.9391 -DE/DX = 0.0 ! ! A16 A(6,9,10) 117.1459 -DE/DX = 0.0 ! ! A17 A(6,9,11) 122.2701 -DE/DX = 0.0 ! ! A18 A(10,9,11) 117.1459 -DE/DX = 0.0 ! ! A19 A(9,11,12) 118.9392 -DE/DX = 0.0 ! ! A20 A(9,11,13) 119.7244 -DE/DX = 0.0 ! ! A21 A(9,11,14) 103.4956 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.426 -DE/DX = 0.0 ! ! A23 A(12,11,14) 90.5082 -DE/DX = 0.0 ! ! A24 A(13,11,14) 101.9539 -DE/DX = 0.0 ! ! A25 A(1,14,11) 103.4956 -DE/DX = 0.0 ! ! A26 A(1,14,15) 118.9391 -DE/DX = 0.0 ! ! A27 A(1,14,16) 119.7244 -DE/DX = 0.0 ! ! A28 A(11,14,15) 90.5082 -DE/DX = 0.0 ! ! A29 A(11,14,16) 101.9538 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.426 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -167.501 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -18.2061 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 94.2704 -DE/DX = 0.0 ! ! D4 D(14,1,3,4) 34.0385 -DE/DX = 0.0 ! ! D5 D(14,1,3,5) -176.6667 -DE/DX = 0.0 ! ! D6 D(14,1,3,6) -64.1901 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) -94.2702 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 167.5012 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 18.2065 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) 64.1904 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -34.0382 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 176.667 -DE/DX = 0.0 ! ! D13 D(1,3,6,7) -124.8916 -DE/DX = 0.0 ! ! D14 D(1,3,6,8) 119.9844 -DE/DX = 0.0 ! ! D15 D(1,3,6,9) -0.0003 -DE/DX = 0.0 ! ! D16 D(4,3,6,7) 115.1236 -DE/DX = 0.0 ! ! D17 D(4,3,6,8) -0.0003 -DE/DX = 0.0 ! ! D18 D(4,3,6,9) -119.9851 -DE/DX = 0.0 ! ! D19 D(5,3,6,7) -0.0003 -DE/DX = 0.0 ! ! D20 D(5,3,6,8) -115.1243 -DE/DX = 0.0 ! ! D21 D(5,3,6,9) 124.891 -DE/DX = 0.0 ! ! D22 D(3,6,9,10) -94.2701 -DE/DX = 0.0 ! ! D23 D(3,6,9,11) 64.1904 -DE/DX = 0.0 ! ! D24 D(7,6,9,10) 18.2064 -DE/DX = 0.0 ! ! D25 D(7,6,9,11) 176.6669 -DE/DX = 0.0 ! ! D26 D(8,6,9,10) 167.5012 -DE/DX = 0.0 ! ! D27 D(8,6,9,11) -34.0383 -DE/DX = 0.0 ! ! D28 D(6,9,11,12) 34.0385 -DE/DX = 0.0 ! ! D29 D(6,9,11,13) -176.6667 -DE/DX = 0.0 ! ! D30 D(6,9,11,14) -64.1901 -DE/DX = 0.0 ! ! D31 D(10,9,11,12) -167.501 -DE/DX = 0.0 ! ! D32 D(10,9,11,13) -18.2062 -DE/DX = 0.0 ! ! D33 D(10,9,11,14) 94.2704 -DE/DX = 0.0 ! ! D34 D(9,11,14,1) -0.0003 -DE/DX = 0.0 ! ! D35 D(9,11,14,15) 119.9844 -DE/DX = 0.0 ! ! D36 D(9,11,14,16) -124.8917 -DE/DX = 0.0 ! ! D37 D(12,11,14,1) -119.985 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) -0.0003 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) 115.1236 -DE/DX = 0.0 ! ! D40 D(13,11,14,1) 124.891 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -115.1243 -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 Jan 19 15:39:48 2016.