Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1316. 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=\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cop e Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_g_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=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=-5,75=-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=4,11=1,14=-1,18=20,26=4/3(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=-5,75=-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=1,11=1,14=-1,18=20,26=4/3(-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 -1.40768 1.34369 0. C -1.0879 0.13741 0.59234 C -1.40754 -1.069 0.00002 C -3.5474 -1.06927 -0.00001 C -3.86738 0.13704 0.59233 C -3.54792 1.34343 0.00003 H -1.20169 2.26125 0.51864 H -0.91053 0.13739 1.654 H -4.04479 0.13698 1.65398 H -3.57387 1.41798 -1.07132 H -3.75434 2.2609 0.51865 H -1.38164 1.41824 -1.07135 H -1.20101 -1.98648 0.5186 H -1.38137 -1.14346 -1.07132 H -3.57363 -1.14375 -1.07134 H -3.75351 -1.98682 0.5186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1402 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.378 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6434 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8573 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0642 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3899 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6889 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6798 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.458 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4526 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3847 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6388 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8485 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0817 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3947 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6874 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3858 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4005 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0707 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8487 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.64 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.688 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6802 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4542 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4564 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3779 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3828 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0759 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8578 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6413 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.688 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7631 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8582 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0052 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3839 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4162 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9625 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0023 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1337 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.37 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3719 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4967 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0004 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1306 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0007 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4971 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7648 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0313 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4213 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8576 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4089 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9563 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0013 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.127 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3731 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3733 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4983 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0015 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1276 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0008 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.5006 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7653 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8575 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4284 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9488 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0195 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.3967 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7596 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4113 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0153 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8627 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9664 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3929 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 -1.407678 1.343693 0.000000 2 6 0 -1.087903 0.137410 0.592342 3 6 0 -1.407536 -1.069000 0.000023 4 6 0 -3.547403 -1.069269 -0.000006 5 6 0 -3.867380 0.137040 0.592329 6 6 0 -3.547920 1.343428 0.000025 7 1 0 -1.201689 2.261250 0.518641 8 1 0 -0.910533 0.137394 1.653996 9 1 0 -4.044791 0.136981 1.653976 10 1 0 -3.573865 1.417984 -1.071323 11 1 0 -3.754340 2.260904 0.518647 12 1 0 -1.381643 1.418241 -1.071348 13 1 0 -1.201007 -1.986484 0.518596 14 1 0 -1.381366 -1.143456 -1.071315 15 1 0 -3.573634 -1.143746 -1.071342 16 1 0 -3.753512 -1.986822 0.518603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381392 0.000000 3 C 2.412693 1.381461 0.000000 4 C 3.225028 2.802872 2.139866 0.000000 5 C 2.803033 2.779476 2.802890 1.381459 0.000000 6 C 2.140242 2.803034 3.225067 2.412697 1.381394 7 H 1.073933 2.128162 3.376671 4.106547 3.409341 8 H 2.106659 1.076368 2.106662 3.338389 3.141668 9 H 3.338585 3.141695 3.338422 2.106677 1.076369 10 H 2.417771 3.253868 3.467832 2.708293 2.120072 11 H 2.572371 3.409478 4.106668 3.376667 2.128146 12 H 1.074254 2.120065 2.708298 3.467852 3.253949 13 H 3.376645 2.128182 1.073940 2.572120 3.409448 14 H 2.708195 2.120022 1.074241 2.417627 3.253866 15 H 3.467923 3.253931 2.417724 1.074242 2.120024 16 H 4.106606 3.409292 2.571950 1.073937 2.128191 6 7 8 9 10 6 C 0.000000 7 H 2.572189 0.000000 8 H 3.338554 2.425813 0.000000 9 H 2.106644 3.726222 3.134257 0.000000 10 H 1.074253 2.977634 4.020027 3.047950 0.000000 11 H 1.073937 2.552651 3.726332 2.425775 1.808616 12 H 2.417890 1.808622 3.047953 4.020121 2.192222 13 H 4.106730 4.247734 2.425771 3.726297 4.443951 14 H 3.467898 3.761950 3.047881 4.020020 3.371651 15 H 2.708233 4.443891 4.020061 3.047886 2.561731 16 H 3.376649 4.955595 3.726116 2.425789 3.762027 11 12 13 14 15 11 H 0.000000 12 H 2.977894 0.000000 13 H 4.955786 3.762008 0.000000 14 H 4.443946 2.561697 1.808602 0.000000 15 H 3.761963 3.371736 2.977829 2.192268 0.000000 16 H 4.247727 4.443891 2.552505 2.977614 1.808607 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 1.069959 -1.206474 0.178379 2 6 0 1.389734 -0.000192 -0.413964 3 6 0 1.070101 1.206219 0.178355 4 6 0 -1.069766 1.206488 0.178385 5 6 0 -1.389743 0.000178 -0.413950 6 6 0 -1.070283 -1.206210 0.178353 7 1 0 1.275948 -2.124031 -0.340263 8 1 0 1.567104 -0.000175 -1.475618 9 1 0 -1.567154 0.000238 -1.475597 10 1 0 -1.096228 -1.280766 1.249702 11 1 0 -1.276703 -2.123686 -0.340268 12 1 0 1.095994 -1.281023 1.249726 13 1 0 1.276630 2.123703 -0.340217 14 1 0 1.096271 1.280675 1.249694 15 1 0 -1.095997 1.280965 1.249721 16 1 0 -1.275875 2.124041 -0.340224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351086 3.7586659 2.3802409 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 228.8332207589 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.540462173 A.U. after 12 cycles NFock= 12 Conv=0.58D-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=19575888. 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= 9.50D-02 1.39D-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= 1.83D-02 3.83D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-04 1.69D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-07 7.99D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-10 1.92D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.90D-14 4.32D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 247 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 -- -10.17905 -10.17905 -10.17904 -10.17903 -10.16593 Alpha occ. eigenvalues -- -10.16590 -0.80359 -0.75961 -0.69097 -0.63894 Alpha occ. eigenvalues -- -0.56783 -0.52635 -0.48258 -0.45116 -0.43955 Alpha occ. eigenvalues -- -0.39943 -0.38162 -0.37376 -0.35302 -0.34428 Alpha occ. eigenvalues -- -0.33462 -0.23462 -0.20693 Alpha virt. eigenvalues -- 0.00097 0.02219 0.09752 0.11803 0.13197 Alpha virt. eigenvalues -- 0.14515 0.14698 0.17900 0.18952 0.19804 Alpha virt. eigenvalues -- 0.20296 0.23938 0.24201 0.26938 0.33065 Alpha virt. eigenvalues -- 0.36953 0.41462 0.48177 0.50552 0.54228 Alpha virt. eigenvalues -- 0.55709 0.55979 0.57932 0.61237 0.62068 Alpha virt. eigenvalues -- 0.64046 0.64995 0.67851 0.72204 0.74157 Alpha virt. eigenvalues -- 0.78734 0.80566 0.84662 0.86292 0.88312 Alpha virt. eigenvalues -- 0.88545 0.89227 0.90478 0.91757 0.93643 Alpha virt. eigenvalues -- 0.95244 0.96984 0.99363 1.02550 1.13154 Alpha virt. eigenvalues -- 1.15348 1.22155 1.24557 1.29284 1.42460 Alpha virt. eigenvalues -- 1.52176 1.55513 1.56343 1.63376 1.66391 Alpha virt. eigenvalues -- 1.73488 1.77615 1.82356 1.86831 1.91876 Alpha virt. eigenvalues -- 1.97187 2.03274 2.05900 2.07537 2.10059 Alpha virt. eigenvalues -- 2.10206 2.17880 2.19788 2.27054 2.27205 Alpha virt. eigenvalues -- 2.32440 2.33691 2.38870 2.52125 2.53131 Alpha virt. eigenvalues -- 2.59519 2.61008 2.77422 2.82977 2.87292 Alpha virt. eigenvalues -- 2.92564 4.14232 4.27745 4.31847 4.40360 Alpha virt. eigenvalues -- 4.43179 4.54727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096527 0.575987 -0.041919 -0.025130 -0.029067 0.108746 2 C 0.575987 4.717907 0.575841 -0.029083 -0.050099 -0.029067 3 C -0.041919 0.575841 5.096547 0.108924 -0.029084 -0.025123 4 C -0.025130 -0.029083 0.108924 5.096548 0.575844 -0.041919 5 C -0.029067 -0.050099 -0.029084 0.575844 4.717909 0.575984 6 C 0.108746 -0.029067 -0.025123 -0.041919 0.575984 5.096525 7 H 0.366576 -0.025941 0.005721 0.000256 0.000407 -0.008851 8 H -0.056214 0.380614 -0.056225 0.000436 -0.001402 0.000436 9 H 0.000435 -0.001402 0.000437 -0.056224 0.380614 -0.056216 10 H -0.014685 -0.001679 0.001410 -0.009744 -0.035278 0.372688 11 H -0.008850 0.000407 0.000256 0.005721 -0.025942 0.366576 12 H 0.372690 -0.035276 -0.009746 0.001410 -0.001679 -0.014682 13 H 0.005721 -0.025944 0.366576 -0.008868 0.000408 0.000256 14 H -0.009744 -0.035280 0.372684 -0.014697 -0.001678 0.001410 15 H 0.001410 -0.001678 -0.014695 0.372686 -0.035278 -0.009745 16 H 0.000257 0.000407 -0.008868 0.366576 -0.025943 0.005721 7 8 9 10 11 12 1 C 0.366576 -0.056214 0.000435 -0.014685 -0.008850 0.372690 2 C -0.025941 0.380614 -0.001402 -0.001679 0.000407 -0.035276 3 C 0.005721 -0.056225 0.000437 0.001410 0.000256 -0.009746 4 C 0.000256 0.000436 -0.056224 -0.009744 0.005721 0.001410 5 C 0.000407 -0.001402 0.380614 -0.035278 -0.025942 -0.001679 6 C -0.008851 0.000436 -0.056216 0.372688 0.366576 -0.014682 7 H 0.567296 -0.007525 0.000077 0.001113 -0.002164 -0.042046 8 H -0.007525 0.619690 -0.000457 -0.000072 0.000077 0.006186 9 H 0.000077 -0.000457 0.619690 0.006186 -0.007525 -0.000072 10 H 0.001113 -0.000072 0.006186 0.574892 -0.042046 -0.005134 11 H -0.002164 0.000077 -0.007525 -0.042046 0.567301 0.001113 12 H -0.042046 0.006186 -0.000072 -0.005134 0.001113 0.574887 13 H -0.000240 -0.007524 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000054 0.006187 -0.000072 -0.000226 -0.000011 0.005329 15 H -0.000011 -0.000072 0.006186 0.005328 -0.000054 -0.000226 16 H -0.000002 0.000077 -0.007524 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005721 -0.009744 0.001410 0.000257 2 C -0.025944 -0.035280 -0.001678 0.000407 3 C 0.366576 0.372684 -0.014695 -0.008868 4 C -0.008868 -0.014697 0.372686 0.366576 5 C 0.000408 -0.001678 -0.035278 -0.025943 6 C 0.000256 0.001410 -0.009745 0.005721 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007524 0.006187 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006186 -0.007524 10 H -0.000011 -0.000226 0.005328 -0.000054 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000054 0.005329 -0.000226 -0.000011 13 H 0.567305 -0.042037 0.001115 -0.002166 14 H -0.042037 0.574893 -0.005138 0.001115 15 H 0.001115 -0.005138 0.574887 -0.042038 16 H -0.002166 0.001115 -0.042038 0.567302 Mulliken charges: 1 1 C -0.342740 2 C -0.015713 3 C -0.342737 4 C -0.342737 5 C -0.015716 6 C -0.342740 7 H 0.145387 8 H 0.115789 9 H 0.115789 10 H 0.147311 11 H 0.145381 12 H 0.147311 13 H 0.145386 14 H 0.147318 15 H 0.147319 16 H 0.145390 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050042 2 C 0.100076 3 C -0.050033 4 C -0.050027 5 C 0.100073 6 C -0.050047 APT charges: 1 1 C -0.861310 2 C -0.425292 3 C -0.861381 4 C -0.861370 5 C -0.425300 6 C -0.861329 7 H 0.496170 8 H 0.400081 9 H 0.400089 10 H 0.377747 11 H 0.496210 12 H 0.377774 13 H 0.496226 14 H 0.377736 15 H 0.377769 16 H 0.496181 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012633 2 C -0.025211 3 C 0.012581 4 C 0.012580 5 C -0.025211 6 C 0.012628 Electronic spatial extent (au): = 585.5423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0565 Tot= 0.0565 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6459 YY= -35.5374 ZZ= -35.4732 XY= 0.0013 XZ= 0.0001 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7604 YY= 2.3481 ZZ= 2.4123 XY= 0.0013 XZ= 0.0001 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0012 ZZZ= 1.1653 XYY= 0.0001 XXY= 0.0016 XXZ= -2.1659 XZZ= 0.0000 YZZ= -0.0003 YYZ= -1.5957 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3572 YYYY= -311.9661 ZZZZ= -93.7896 XXXY= 0.0089 XXXZ= 0.0005 YYYX= 0.0046 YYYZ= -0.0009 ZZZX= 0.0001 ZZZY= -0.0008 XXYY= -115.8588 XXZZ= -75.5325 YYZZ= -68.7224 XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= -0.0002 N-N= 2.288332207589D+02 E-N=-1.000086454489D+03 KE= 2.325255309140D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.739 0.004 133.399 0.000 -0.011 79.728 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 -0.002427580 0.002149128 0.001133848 2 6 0.009585273 0.000003464 -0.002207696 3 6 -0.002470572 -0.002144021 0.001123947 4 6 0.002477335 -0.002150441 0.001132688 5 6 -0.009585398 0.000003432 -0.002207789 6 6 0.002420094 0.002143682 0.001124452 7 1 0.002860210 0.008252069 0.003794254 8 1 0.000988430 0.000005616 0.010233193 9 1 -0.000987748 0.000002697 0.010233188 10 1 -0.000732862 0.001030495 -0.008929433 11 1 -0.002852476 0.008250914 0.003794476 12 1 0.000727165 0.001031001 -0.008928833 13 1 0.002851919 -0.008249427 0.003792663 14 1 0.000737625 -0.001039001 -0.008940771 15 1 -0.000731521 -0.001038929 -0.008940070 16 1 -0.002859896 -0.008250679 0.003791884 ------------------------------------------------------------------- Cartesian Forces: Max 0.010233193 RMS 0.004874797 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012935663 RMS 0.004353210 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 --- -0.03723 0.00244 0.00759 0.00930 0.01296 Eigenvalues --- 0.01471 0.02529 0.02670 0.03208 0.03334 Eigenvalues --- 0.03977 0.04145 0.04423 0.05103 0.05430 Eigenvalues --- 0.05568 0.05590 0.05673 0.05900 0.06213 Eigenvalues --- 0.07226 0.07276 0.08449 0.10991 0.11034 Eigenvalues --- 0.12230 0.13649 0.18784 0.37731 0.37987 Eigenvalues --- 0.38205 0.38331 0.38579 0.38811 0.38866 Eigenvalues --- 0.38869 0.38882 0.39091 0.40923 0.46163 Eigenvalues --- 0.46415 0.54990 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D21 D6 1 0.56621 -0.56595 0.12116 -0.12112 -0.12110 D41 D33 D18 D38 D5 1 0.12109 0.11896 -0.11895 0.11894 -0.11893 RFO step: Lambda0=1.992947319D-08 Lambda=-4.87180452D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02831968 RMS(Int)= 0.00010917 Iteration 2 RMS(Cart)= 0.00010106 RMS(Int)= 0.00003359 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61045 0.01292 0.00000 0.02250 0.02250 2.63296 R2 4.04447 0.00644 0.00000 0.08897 0.08897 4.13344 R3 2.02944 0.00943 0.00000 0.02367 0.02367 2.05310 R4 2.03005 0.00899 0.00000 0.02283 0.02283 2.05287 R5 2.61058 0.01294 0.00000 0.02238 0.02238 2.63296 R6 2.03404 0.01026 0.00000 0.02641 0.02641 2.06045 R7 4.04376 0.00641 0.00000 0.08966 0.08966 4.13342 R8 2.02945 0.00943 0.00000 0.02365 0.02365 2.05311 R9 2.03002 0.00901 0.00000 0.02285 0.02285 2.05287 R10 2.61058 0.01293 0.00000 0.02238 0.02238 2.63296 R11 2.03002 0.00901 0.00000 0.02285 0.02285 2.05287 R12 2.02945 0.00943 0.00000 0.02366 0.02366 2.05311 R13 2.61046 0.01292 0.00000 0.02250 0.02250 2.63296 R14 2.03404 0.01026 0.00000 0.02641 0.02641 2.06045 R15 2.03004 0.00899 0.00000 0.02283 0.02283 2.05287 R16 2.02945 0.00943 0.00000 0.02366 0.02366 2.05311 A1 1.80429 0.00057 0.00000 0.00491 0.00485 1.80913 A2 2.08817 -0.00012 0.00000 0.00008 -0.00002 2.08815 A3 2.07445 -0.00009 0.00000 -0.00021 -0.00021 2.07425 A4 1.76390 0.00089 0.00000 0.01439 0.01439 1.77829 A5 1.59505 -0.00047 0.00000 -0.00934 -0.00931 1.58574 A6 2.00170 -0.00033 0.00000 -0.00547 -0.00544 1.99626 A7 2.12371 0.00035 0.00000 0.00693 0.00690 2.13062 A8 2.05003 -0.00034 0.00000 -0.00501 -0.00501 2.04502 A9 2.04993 -0.00033 0.00000 -0.00491 -0.00492 2.04502 A10 1.80440 0.00058 0.00000 0.00480 0.00473 1.80914 A11 2.08809 -0.00012 0.00000 0.00016 0.00007 2.08816 A12 2.07430 -0.00009 0.00000 -0.00007 -0.00006 2.07424 A13 1.76421 0.00087 0.00000 0.01412 0.01411 1.77832 A14 1.59514 -0.00046 0.00000 -0.00944 -0.00941 1.58572 A15 2.00167 -0.00033 0.00000 -0.00545 -0.00542 1.99625 A16 1.80442 0.00058 0.00000 0.00478 0.00471 1.80914 A17 1.59524 -0.00047 0.00000 -0.00953 -0.00950 1.58574 A18 1.76402 0.00088 0.00000 0.01428 0.01428 1.77829 A19 2.07430 -0.00009 0.00000 -0.00006 -0.00006 2.07424 A20 2.08811 -0.00012 0.00000 0.00013 0.00004 2.08815 A21 2.00168 -0.00033 0.00000 -0.00546 -0.00543 1.99626 A22 2.12372 0.00035 0.00000 0.00693 0.00690 2.13062 A23 2.04996 -0.00033 0.00000 -0.00494 -0.00494 2.04502 A24 2.05000 -0.00034 0.00000 -0.00498 -0.00498 2.04502 A25 1.80428 0.00058 0.00000 0.00492 0.00485 1.80914 A26 1.59493 -0.00046 0.00000 -0.00923 -0.00921 1.58572 A27 1.76411 0.00088 0.00000 0.01422 0.01421 1.77832 A28 2.07446 -0.00010 0.00000 -0.00022 -0.00022 2.07424 A29 2.08814 -0.00011 0.00000 0.00011 0.00001 2.08815 A30 2.00168 -0.00033 0.00000 -0.00546 -0.00543 1.99625 D1 1.13033 -0.00141 0.00000 -0.01399 -0.01400 1.11633 D2 -1.63813 -0.00037 0.00000 -0.00384 -0.00384 -1.64198 D3 3.07187 0.00005 0.00000 0.00743 0.00741 3.07928 D4 0.30341 0.00109 0.00000 0.01757 0.01756 0.32097 D5 -0.60068 -0.00116 0.00000 -0.00575 -0.00575 -0.60642 D6 2.91405 -0.00012 0.00000 0.00440 0.00441 2.91845 D7 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D8 -2.09673 0.00014 0.00000 0.00211 0.00213 -2.09460 D9 2.17067 0.00047 0.00000 0.00812 0.00819 2.17886 D10 -2.17070 -0.00047 0.00000 -0.00809 -0.00816 -2.17886 D11 2.01580 -0.00033 0.00000 -0.00601 -0.00606 2.00973 D12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09668 -0.00014 0.00000 -0.00207 -0.00209 2.09458 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 -2.01580 0.00034 0.00000 0.00601 0.00607 -2.00974 D16 -1.13036 0.00140 0.00000 0.01402 0.01403 -1.11633 D17 -3.07232 -0.00004 0.00000 -0.00701 -0.00699 -3.07932 D18 0.60076 0.00117 0.00000 0.00564 0.00564 0.60641 D19 1.63812 0.00036 0.00000 0.00386 0.00386 1.64198 D20 -0.30384 -0.00108 0.00000 -0.01717 -0.01717 -0.32101 D21 -2.91394 0.00012 0.00000 -0.00452 -0.00453 -2.91847 D22 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D23 2.09661 -0.00013 0.00000 -0.00201 -0.00203 2.09459 D24 -2.17072 -0.00047 0.00000 -0.00807 -0.00814 -2.17886 D25 2.17072 0.00047 0.00000 0.00807 0.00815 2.17887 D26 -2.01583 0.00034 0.00000 0.00605 0.00610 -2.00973 D27 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D28 -2.09662 0.00013 0.00000 0.00202 0.00204 -2.09458 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D30 2.01587 -0.00034 0.00000 -0.00606 -0.00612 2.00975 D31 1.13037 -0.00140 0.00000 -0.01403 -0.01404 1.11632 D32 -1.63812 -0.00036 0.00000 -0.00386 -0.00387 -1.64199 D33 -0.60089 -0.00116 0.00000 -0.00554 -0.00554 -0.60643 D34 2.91381 -0.00012 0.00000 0.00463 0.00464 2.91845 D35 3.07212 0.00005 0.00000 0.00718 0.00716 3.07928 D36 0.30363 0.00109 0.00000 0.01735 0.01734 0.32097 D37 -1.13027 0.00140 0.00000 0.01394 0.01395 -1.11632 D38 0.60059 0.00116 0.00000 0.00583 0.00582 0.60641 D39 -3.07205 -0.00004 0.00000 -0.00728 -0.00726 -3.07930 D40 1.63821 0.00036 0.00000 0.00378 0.00378 1.64199 D41 -2.91411 0.00012 0.00000 -0.00434 -0.00435 -2.91846 D42 -0.30356 -0.00108 0.00000 -0.01744 -0.01743 -0.32099 Item Value Threshold Converged? Maximum Force 0.012936 0.000450 NO RMS Force 0.004353 0.000300 NO Maximum Displacement 0.078052 0.001800 NO RMS Displacement 0.028326 0.001200 NO Predicted change in Energy=-2.504478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384148 1.356429 0.001500 2 6 0 -1.055038 0.137419 0.590556 3 6 0 -1.383807 -1.081678 0.001481 4 6 0 -3.571121 -1.081985 0.001467 5 6 0 -3.900242 0.137017 0.590541 6 6 0 -3.571468 1.356124 0.001497 7 1 0 -1.160461 2.282960 0.522931 8 1 0 -0.870453 0.137435 1.665164 9 1 0 -4.084847 0.136976 1.665145 10 1 0 -3.587691 1.436078 -1.081768 11 1 0 -3.795449 2.282589 0.522923 12 1 0 -1.367923 1.436383 -1.081766 13 1 0 -1.159830 -2.008158 0.522880 14 1 0 -1.367574 -1.161596 -1.081786 15 1 0 -3.587335 -1.161918 -1.081799 16 1 0 -3.794815 -2.008527 0.522878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393301 0.000000 3 C 2.438107 1.393304 0.000000 4 C 3.275472 2.857385 2.187314 0.000000 5 C 2.857388 2.845204 2.857386 1.393304 0.000000 6 C 2.187321 2.857386 3.275475 2.438110 1.393301 7 H 1.086456 2.149194 3.412123 4.172058 3.480811 8 H 2.125466 1.090345 2.125467 3.398306 3.214722 9 H 3.398317 3.214729 3.398310 2.125466 1.090345 10 H 2.456709 3.301139 3.517048 2.741225 2.140530 11 H 2.635152 3.480830 4.172074 3.412125 2.149193 12 H 1.086333 2.140530 2.741224 3.517053 3.301152 13 H 3.412125 2.149200 1.086457 2.635146 3.480835 14 H 2.741210 2.140525 1.086332 2.456705 3.301134 15 H 3.517050 3.301148 2.456719 1.086332 2.140529 16 H 4.172060 3.480811 2.635121 1.086456 2.149198 6 7 8 9 10 6 C 0.000000 7 H 2.635124 0.000000 8 H 3.398305 2.447872 0.000000 9 H 2.125466 3.802885 3.214394 0.000000 10 H 1.086333 3.030465 4.076211 3.079020 0.000000 11 H 1.086457 2.634988 3.802893 2.447872 1.826137 12 H 2.456728 1.826140 3.079020 4.076231 2.219768 13 H 4.172078 4.291118 2.447881 3.802906 4.509121 14 H 3.517040 3.805652 3.079017 4.076211 3.417138 15 H 2.741225 4.509109 4.076220 3.079017 2.597996 16 H 3.412125 5.035542 3.802876 2.447872 3.805666 11 12 13 14 15 11 H 0.000000 12 H 3.030507 0.000000 13 H 5.035573 3.805661 0.000000 14 H 4.509110 2.597980 1.826138 0.000000 15 H 3.805662 3.417156 3.030495 2.219761 0.000000 16 H 4.291116 4.509113 2.634986 3.030469 1.826139 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 1.093649 -1.219065 0.177132 2 6 0 1.422599 -0.000011 -0.411925 3 6 0 1.093671 1.219042 0.177151 4 6 0 -1.093643 1.219063 0.177165 5 6 0 -1.422605 0.000018 -0.411909 6 6 0 -1.093671 -1.219046 0.177134 7 1 0 1.317458 -2.145567 -0.344300 8 1 0 1.607185 -0.000004 -1.486532 9 1 0 -1.607209 0.000035 -1.486514 10 1 0 -1.109884 -1.299002 1.260400 11 1 0 -1.317530 -2.145540 -0.344291 12 1 0 1.109885 -1.299017 1.260398 13 1 0 1.317527 2.145551 -0.344249 14 1 0 1.109894 1.298963 1.260418 15 1 0 -1.109867 1.298994 1.260431 16 1 0 -1.317458 2.145576 -0.344246 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4487005 3.6082444 2.2987867 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 225.6919547124 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_g_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 -0.000063 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=19629291. 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) = -234.543044858 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 0.000316133 0.000027063 0.000238548 2 6 0.000833555 -0.000001416 -0.000421566 3 6 0.000316323 -0.000024591 0.000236935 4 6 -0.000315232 -0.000025712 0.000238763 5 6 -0.000833721 -0.000001222 -0.000421338 6 6 -0.000317394 0.000025946 0.000236388 7 1 0.000250151 0.000381822 0.000109769 8 1 -0.000035594 0.000000139 0.000528124 9 1 0.000035910 0.000000195 0.000528173 10 1 -0.000019743 0.000057085 -0.000400699 11 1 -0.000248722 0.000381635 0.000110150 12 1 0.000018940 0.000057152 -0.000400629 13 1 0.000248738 -0.000381294 0.000110329 14 1 0.000020088 -0.000057728 -0.000401360 15 1 -0.000019158 -0.000057535 -0.000401323 16 1 -0.000250273 -0.000381540 0.000109737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833721 RMS 0.000305230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000984481 RMS 0.000248166 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 --- -0.03723 0.00244 0.00759 0.00922 0.01296 Eigenvalues --- 0.01474 0.02529 0.02670 0.03211 0.03333 Eigenvalues --- 0.03977 0.04145 0.04423 0.05103 0.05430 Eigenvalues --- 0.05568 0.05572 0.05673 0.05894 0.06212 Eigenvalues --- 0.07123 0.07275 0.08282 0.10990 0.11034 Eigenvalues --- 0.12230 0.13648 0.18742 0.37731 0.37851 Eigenvalues --- 0.38205 0.38331 0.38579 0.38811 0.38818 Eigenvalues --- 0.38869 0.38882 0.38885 0.40923 0.46159 Eigenvalues --- 0.46413 0.54702 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D21 D6 1 -0.56726 0.56706 -0.12120 0.12117 0.12115 D41 D33 D18 D38 D5 1 -0.12113 -0.11904 0.11903 -0.11902 0.11902 RFO step: Lambda0=2.224703061D-12 Lambda=-5.69457012D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00522012 RMS(Int)= 0.00000798 Iteration 2 RMS(Cart)= 0.00000809 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63296 0.00052 0.00000 0.00016 0.00016 2.63311 R2 4.13344 0.00098 0.00000 0.02901 0.02901 4.16244 R3 2.05310 0.00043 0.00000 0.00106 0.00106 2.05416 R4 2.05287 0.00040 0.00000 0.00103 0.00103 2.05390 R5 2.63296 0.00052 0.00000 0.00015 0.00015 2.63311 R6 2.06045 0.00051 0.00000 0.00151 0.00151 2.06196 R7 4.13342 0.00098 0.00000 0.02901 0.02901 4.16243 R8 2.05311 0.00043 0.00000 0.00106 0.00106 2.05416 R9 2.05287 0.00040 0.00000 0.00103 0.00103 2.05390 R10 2.63296 0.00052 0.00000 0.00015 0.00015 2.63311 R11 2.05287 0.00040 0.00000 0.00103 0.00103 2.05390 R12 2.05311 0.00043 0.00000 0.00106 0.00106 2.05416 R13 2.63296 0.00052 0.00000 0.00016 0.00016 2.63311 R14 2.06045 0.00051 0.00000 0.00151 0.00151 2.06196 R15 2.05287 0.00040 0.00000 0.00103 0.00103 2.05390 R16 2.05311 0.00043 0.00000 0.00106 0.00106 2.05416 A1 1.80913 0.00009 0.00000 -0.00225 -0.00225 1.80689 A2 2.08815 -0.00003 0.00000 0.00140 0.00140 2.08955 A3 2.07425 -0.00001 0.00000 0.00120 0.00119 2.07544 A4 1.77829 0.00013 0.00000 0.00077 0.00077 1.77906 A5 1.58574 -0.00010 0.00000 -0.00490 -0.00490 1.58084 A6 1.99626 -0.00003 0.00000 0.00064 0.00064 1.99689 A7 2.13062 0.00000 0.00000 0.00265 0.00265 2.13326 A8 2.04502 -0.00002 0.00000 -0.00045 -0.00045 2.04457 A9 2.04502 -0.00002 0.00000 -0.00044 -0.00045 2.04457 A10 1.80914 0.00009 0.00000 -0.00225 -0.00225 1.80689 A11 2.08816 -0.00003 0.00000 0.00140 0.00139 2.08955 A12 2.07424 -0.00001 0.00000 0.00121 0.00120 2.07544 A13 1.77832 0.00013 0.00000 0.00074 0.00075 1.77907 A14 1.58572 -0.00010 0.00000 -0.00488 -0.00488 1.58084 A15 1.99625 -0.00003 0.00000 0.00064 0.00064 1.99689 A16 1.80914 0.00009 0.00000 -0.00225 -0.00225 1.80689 A17 1.58574 -0.00010 0.00000 -0.00490 -0.00490 1.58084 A18 1.77829 0.00013 0.00000 0.00077 0.00077 1.77906 A19 2.07424 -0.00001 0.00000 0.00121 0.00119 2.07543 A20 2.08815 -0.00003 0.00000 0.00140 0.00140 2.08955 A21 1.99626 -0.00003 0.00000 0.00064 0.00063 1.99689 A22 2.13062 0.00000 0.00000 0.00264 0.00264 2.13326 A23 2.04502 -0.00002 0.00000 -0.00044 -0.00045 2.04457 A24 2.04502 -0.00002 0.00000 -0.00045 -0.00045 2.04457 A25 1.80914 0.00009 0.00000 -0.00225 -0.00225 1.80689 A26 1.58572 -0.00010 0.00000 -0.00488 -0.00488 1.58084 A27 1.77832 0.00013 0.00000 0.00074 0.00074 1.77906 A28 2.07424 -0.00001 0.00000 0.00121 0.00119 2.07544 A29 2.08815 -0.00003 0.00000 0.00140 0.00140 2.08955 A30 1.99625 -0.00003 0.00000 0.00064 0.00064 1.99689 D1 1.11633 -0.00018 0.00000 0.00326 0.00326 1.11960 D2 -1.64198 -0.00006 0.00000 -0.00177 -0.00177 -1.64374 D3 3.07928 0.00003 0.00000 0.00332 0.00332 3.08259 D4 0.32097 0.00016 0.00000 -0.00172 -0.00172 0.31925 D5 -0.60642 -0.00012 0.00000 0.01003 0.01003 -0.59639 D6 2.91845 0.00001 0.00000 0.00500 0.00500 2.92345 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -2.09460 0.00003 0.00000 0.00052 0.00051 -2.09409 D9 2.17886 0.00006 0.00000 0.00094 0.00094 2.17979 D10 -2.17886 -0.00006 0.00000 -0.00094 -0.00094 -2.17980 D11 2.00973 -0.00004 0.00000 -0.00043 -0.00043 2.00930 D12 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 2.09458 -0.00003 0.00000 -0.00051 -0.00051 2.09408 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00974 0.00004 0.00000 0.00042 0.00042 -2.00931 D16 -1.11633 0.00018 0.00000 -0.00327 -0.00327 -1.11959 D17 -3.07932 -0.00003 0.00000 -0.00328 -0.00328 -3.08260 D18 0.60641 0.00012 0.00000 -0.01001 -0.01001 0.59640 D19 1.64198 0.00005 0.00000 0.00177 0.00177 1.64375 D20 -0.32101 -0.00016 0.00000 0.00175 0.00175 -0.31926 D21 -2.91847 -0.00001 0.00000 -0.00497 -0.00498 -2.92345 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09459 -0.00003 0.00000 -0.00051 -0.00051 2.09408 D24 -2.17886 -0.00006 0.00000 -0.00094 -0.00094 -2.17980 D25 2.17887 0.00006 0.00000 0.00093 0.00092 2.17979 D26 -2.00973 0.00004 0.00000 0.00041 0.00042 -2.00931 D27 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D28 -2.09458 0.00003 0.00000 0.00050 0.00049 -2.09408 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 2.00975 -0.00004 0.00000 -0.00044 -0.00044 2.00930 D31 1.11632 -0.00018 0.00000 0.00327 0.00327 1.11960 D32 -1.64199 -0.00005 0.00000 -0.00176 -0.00176 -1.64374 D33 -0.60643 -0.00012 0.00000 0.01003 0.01003 -0.59640 D34 2.91845 0.00001 0.00000 0.00500 0.00500 2.92345 D35 3.07928 0.00003 0.00000 0.00332 0.00332 3.08260 D36 0.32097 0.00016 0.00000 -0.00171 -0.00171 0.31926 D37 -1.11632 0.00018 0.00000 -0.00327 -0.00327 -1.11959 D38 0.60641 0.00012 0.00000 -0.01002 -0.01002 0.59639 D39 -3.07930 -0.00003 0.00000 -0.00329 -0.00329 -3.08260 D40 1.64199 0.00005 0.00000 0.00176 0.00176 1.64375 D41 -2.91846 -0.00001 0.00000 -0.00499 -0.00499 -2.92345 D42 -0.32099 -0.00016 0.00000 0.00174 0.00174 -0.31926 Item Value Threshold Converged? Maximum Force 0.000984 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.016262 0.001800 NO RMS Displacement 0.005222 0.001200 NO Predicted change in Energy=-2.854310D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.376475 1.357396 0.001679 2 6 0 -1.050388 0.137420 0.590615 3 6 0 -1.376130 -1.082637 0.001657 4 6 0 -3.578796 -1.082949 0.001643 5 6 0 -3.904892 0.137013 0.590601 6 6 0 -3.579146 1.357084 0.001673 7 1 0 -1.151856 2.284541 0.522786 8 1 0 -0.865142 0.137437 1.665918 9 1 0 -4.090147 0.136974 1.665903 10 1 0 -3.590068 1.436953 -1.082210 11 1 0 -3.804037 2.284163 0.522780 12 1 0 -1.365566 1.437265 -1.082203 13 1 0 -1.151244 -2.009728 0.522745 14 1 0 -1.365196 -1.162482 -1.082227 15 1 0 -3.589697 -1.162794 -1.082241 16 1 0 -3.803421 -2.010106 0.522726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393384 0.000000 3 C 2.440032 1.393384 0.000000 4 C 3.287171 2.868630 2.202665 0.000000 5 C 2.868633 2.854504 2.868630 1.393384 0.000000 6 C 2.202670 2.868632 3.287174 2.440033 1.393384 7 H 1.087016 2.150587 3.414639 4.183493 3.492232 8 H 2.125900 1.091143 2.125901 3.409262 3.224342 9 H 3.409265 3.224342 3.409260 2.125900 1.091143 10 H 2.465996 3.307129 3.524857 2.743132 2.141788 11 H 2.650188 3.492233 4.183496 3.414639 2.150587 12 H 1.086876 2.141787 2.743131 3.524852 3.307130 13 H 3.414639 2.150587 1.087016 2.650184 3.492231 14 H 2.743130 2.141787 1.086876 2.465993 3.307129 15 H 3.524853 3.307128 2.465996 1.086876 2.141787 16 H 4.183494 3.492230 2.650179 1.087016 2.150587 6 7 8 9 10 6 C 0.000000 7 H 2.650184 0.000000 8 H 3.409262 2.449288 0.000000 9 H 2.125900 3.814750 3.225005 0.000000 10 H 1.086876 3.039621 4.082422 3.080933 0.000000 11 H 1.087016 2.652181 3.814748 2.449288 1.827440 12 H 2.465999 1.827440 3.080933 4.082424 2.224502 13 H 4.183496 4.294269 2.449289 3.814747 4.517007 14 H 3.524858 3.808352 3.080932 4.082421 3.421567 15 H 2.743130 4.517001 4.082423 3.080932 2.599747 16 H 3.414639 5.047256 3.814748 2.449288 3.808353 11 12 13 14 15 11 H 0.000000 12 H 3.039629 0.000000 13 H 5.047257 3.808352 0.000000 14 H 4.517007 2.599747 1.827439 0.000000 15 H 3.808352 3.421559 3.039626 2.224501 0.000000 16 H 4.294269 4.517001 2.652177 3.039619 1.827440 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 1.101332 -1.220021 0.177042 2 6 0 1.427250 0.000000 -0.411894 3 6 0 1.101338 1.220011 0.177065 4 6 0 -1.101328 1.220017 0.177078 5 6 0 -1.427254 0.000010 -0.411880 6 6 0 -1.101339 -1.220015 0.177049 7 1 0 1.326080 -2.147135 -0.344064 8 1 0 1.612495 0.000009 -1.487197 9 1 0 -1.612510 0.000024 -1.487181 10 1 0 -1.112250 -1.299887 1.260931 11 1 0 -1.326101 -2.147126 -0.344058 12 1 0 1.112253 -1.299888 1.260925 13 1 0 1.326095 2.147134 -0.344023 14 1 0 1.112261 1.299858 1.260949 15 1 0 -1.112240 1.299861 1.260963 16 1 0 -1.326082 2.147143 -0.344005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426091 3.5755531 2.2840019 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 225.2436634692 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_g_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.543077672 A.U. after 8 cycles NFock= 8 Conv=0.74D-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 0.000090395 -0.000010251 0.000012973 2 6 0.000128255 0.000000510 -0.000015212 3 6 0.000090039 0.000009941 0.000012445 4 6 -0.000089886 0.000009745 0.000012598 5 6 -0.000128225 0.000000573 -0.000015166 6 6 -0.000090570 -0.000010464 0.000012761 7 1 0.000027384 -0.000019899 -0.000012896 8 1 -0.000007107 0.000000008 -0.000010151 9 1 0.000007106 0.000000035 -0.000010155 10 1 -0.000013336 -0.000002088 0.000012848 11 1 -0.000027162 -0.000019892 -0.000012859 12 1 0.000013228 -0.000002045 0.000012870 13 1 0.000027164 0.000019882 -0.000012805 14 1 0.000013375 0.000002046 0.000012795 15 1 -0.000013277 0.000002007 0.000012803 16 1 -0.000027383 0.000019892 -0.000012849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128255 RMS 0.000039231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191526 RMS 0.000033634 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 --- -0.03723 0.00244 0.00759 0.00865 0.01296 Eigenvalues --- 0.01478 0.02529 0.02670 0.03201 0.03333 Eigenvalues --- 0.03977 0.04145 0.04423 0.05103 0.05430 Eigenvalues --- 0.05511 0.05568 0.05673 0.05891 0.06213 Eigenvalues --- 0.06896 0.07276 0.08067 0.10990 0.11034 Eigenvalues --- 0.12230 0.13648 0.18653 0.37731 0.37857 Eigenvalues --- 0.38205 0.38331 0.38579 0.38811 0.38825 Eigenvalues --- 0.38869 0.38882 0.38887 0.40923 0.46157 Eigenvalues --- 0.46412 0.54704 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D21 D6 1 0.56719 -0.56711 0.12139 -0.12136 -0.12136 D41 D38 D5 D33 D18 1 0.12135 0.11929 -0.11928 0.11925 -0.11925 RFO step: Lambda0=2.728241244D-12 Lambda=-2.21775995D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124622 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63311 -0.00002 0.00000 -0.00022 -0.00022 2.63289 R2 4.16244 0.00019 0.00000 0.00704 0.00704 4.16949 R3 2.05416 -0.00002 0.00000 -0.00007 -0.00007 2.05410 R4 2.05390 -0.00001 0.00000 -0.00006 -0.00006 2.05384 R5 2.63311 -0.00002 0.00000 -0.00022 -0.00022 2.63289 R6 2.06196 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16243 0.00019 0.00000 0.00705 0.00705 4.16948 R8 2.05416 -0.00002 0.00000 -0.00007 -0.00007 2.05410 R9 2.05390 -0.00001 0.00000 -0.00006 -0.00006 2.05384 R10 2.63311 -0.00002 0.00000 -0.00022 -0.00022 2.63289 R11 2.05390 -0.00001 0.00000 -0.00006 -0.00006 2.05384 R12 2.05416 -0.00002 0.00000 -0.00007 -0.00007 2.05410 R13 2.63311 -0.00002 0.00000 -0.00022 -0.00022 2.63289 R14 2.06196 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R15 2.05390 -0.00001 0.00000 -0.00006 -0.00006 2.05384 R16 2.05416 -0.00002 0.00000 -0.00007 -0.00007 2.05410 A1 1.80689 0.00003 0.00000 -0.00057 -0.00057 1.80632 A2 2.08955 -0.00001 0.00000 0.00023 0.00023 2.08978 A3 2.07544 -0.00001 0.00000 0.00027 0.00026 2.07570 A4 1.77906 0.00002 0.00000 0.00009 0.00009 1.77915 A5 1.58084 -0.00001 0.00000 -0.00110 -0.00110 1.57974 A6 1.99689 0.00000 0.00000 0.00031 0.00031 1.99720 A7 2.13326 -0.00005 0.00000 0.00040 0.00040 2.13366 A8 2.04457 0.00002 0.00000 0.00009 0.00009 2.04466 A9 2.04457 0.00002 0.00000 0.00009 0.00009 2.04466 A10 1.80689 0.00003 0.00000 -0.00057 -0.00057 1.80632 A11 2.08955 -0.00001 0.00000 0.00023 0.00023 2.08978 A12 2.07544 -0.00001 0.00000 0.00027 0.00027 2.07570 A13 1.77907 0.00002 0.00000 0.00009 0.00009 1.77915 A14 1.58084 -0.00001 0.00000 -0.00110 -0.00110 1.57974 A15 1.99689 0.00000 0.00000 0.00031 0.00031 1.99720 A16 1.80689 0.00003 0.00000 -0.00057 -0.00057 1.80632 A17 1.58084 -0.00001 0.00000 -0.00110 -0.00110 1.57974 A18 1.77906 0.00002 0.00000 0.00009 0.00009 1.77915 A19 2.07543 -0.00001 0.00000 0.00027 0.00027 2.07570 A20 2.08955 -0.00002 0.00000 0.00023 0.00023 2.08978 A21 1.99689 0.00000 0.00000 0.00031 0.00031 1.99720 A22 2.13326 -0.00005 0.00000 0.00040 0.00040 2.13366 A23 2.04457 0.00002 0.00000 0.00009 0.00009 2.04466 A24 2.04457 0.00002 0.00000 0.00009 0.00009 2.04466 A25 1.80689 0.00003 0.00000 -0.00057 -0.00057 1.80632 A26 1.58084 -0.00001 0.00000 -0.00110 -0.00110 1.57974 A27 1.77906 0.00002 0.00000 0.00009 0.00009 1.77915 A28 2.07544 -0.00001 0.00000 0.00027 0.00026 2.07570 A29 2.08955 -0.00001 0.00000 0.00023 0.00023 2.08978 A30 1.99689 0.00000 0.00000 0.00031 0.00031 1.99720 D1 1.11960 -0.00003 0.00000 0.00098 0.00098 1.12057 D2 -1.64374 -0.00001 0.00000 -0.00079 -0.00079 -1.64454 D3 3.08259 0.00001 0.00000 0.00080 0.00080 3.08339 D4 0.31925 0.00003 0.00000 -0.00097 -0.00097 0.31829 D5 -0.59639 -0.00003 0.00000 0.00253 0.00253 -0.59386 D6 2.92345 -0.00001 0.00000 0.00077 0.00077 2.92422 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09409 0.00001 0.00000 0.00012 0.00012 -2.09396 D9 2.17979 0.00000 0.00000 0.00006 0.00006 2.17985 D10 -2.17980 0.00000 0.00000 -0.00005 -0.00005 -2.17985 D11 2.00930 0.00000 0.00000 0.00007 0.00007 2.00937 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09408 -0.00001 0.00000 -0.00012 -0.00012 2.09396 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00931 0.00000 0.00000 -0.00006 -0.00006 -2.00937 D16 -1.11959 0.00003 0.00000 -0.00098 -0.00098 -1.12057 D17 -3.08260 -0.00001 0.00000 -0.00079 -0.00079 -3.08339 D18 0.59640 0.00003 0.00000 -0.00254 -0.00254 0.59386 D19 1.64375 0.00001 0.00000 0.00079 0.00079 1.64454 D20 -0.31926 -0.00003 0.00000 0.00097 0.00097 -0.31828 D21 -2.92345 0.00001 0.00000 -0.00077 -0.00077 -2.92422 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09408 -0.00001 0.00000 -0.00012 -0.00012 2.09396 D24 -2.17980 0.00000 0.00000 -0.00005 -0.00005 -2.17985 D25 2.17979 0.00000 0.00000 0.00006 0.00006 2.17985 D26 -2.00931 0.00000 0.00000 -0.00006 -0.00006 -2.00937 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09408 0.00001 0.00000 0.00012 0.00012 -2.09396 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00930 0.00000 0.00000 0.00007 0.00007 2.00937 D31 1.11960 -0.00003 0.00000 0.00098 0.00098 1.12057 D32 -1.64374 -0.00001 0.00000 -0.00079 -0.00079 -1.64454 D33 -0.59640 -0.00003 0.00000 0.00254 0.00254 -0.59386 D34 2.92345 -0.00001 0.00000 0.00077 0.00077 2.92422 D35 3.08260 0.00001 0.00000 0.00080 0.00080 3.08339 D36 0.31926 0.00003 0.00000 -0.00097 -0.00097 0.31829 D37 -1.11959 0.00003 0.00000 -0.00098 -0.00098 -1.12057 D38 0.59639 0.00003 0.00000 -0.00254 -0.00254 0.59386 D39 -3.08260 -0.00001 0.00000 -0.00080 -0.00080 -3.08339 D40 1.64375 0.00001 0.00000 0.00079 0.00079 1.64454 D41 -2.92345 0.00001 0.00000 -0.00077 -0.00077 -2.92422 D42 -0.31926 -0.00003 0.00000 0.00097 0.00097 -0.31829 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003692 0.001800 NO RMS Displacement 0.001246 0.001200 NO Predicted change in Energy=-1.108878D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.374612 1.357429 0.001700 2 6 0 -1.049319 0.137420 0.590728 3 6 0 -1.374265 -1.082668 0.001674 4 6 0 -3.580661 -1.082983 0.001663 5 6 0 -3.905960 0.137013 0.590715 6 6 0 -3.581009 1.357115 0.001690 7 1 0 -1.149904 2.284584 0.522680 8 1 0 -0.863579 0.137435 1.665937 9 1 0 -4.091710 0.136975 1.665922 10 1 0 -3.590735 1.436795 -1.082188 11 1 0 -3.805987 2.284205 0.522668 12 1 0 -1.364899 1.437111 -1.082178 13 1 0 -1.149293 -2.009770 0.522634 14 1 0 -1.364528 -1.162324 -1.082206 15 1 0 -3.590365 -1.162641 -1.082217 16 1 0 -3.805374 -2.010148 0.522621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393266 0.000000 3 C 2.440098 1.393266 0.000000 4 C 3.289721 2.871249 2.206396 0.000000 5 C 2.871250 2.856641 2.871249 1.393266 0.000000 6 C 2.206397 2.871250 3.289721 2.440098 1.393266 7 H 1.086982 2.150595 3.414699 4.185755 3.494644 8 H 2.125847 1.091135 2.125847 3.412003 3.226792 9 H 3.412003 3.226792 3.412003 2.125847 1.091135 10 H 2.468261 3.308447 3.526357 2.743012 2.141822 11 H 2.653659 3.494644 4.185755 3.414699 2.150595 12 H 1.086847 2.141822 2.743012 3.526356 3.308446 13 H 3.414699 2.150595 1.086982 2.653658 3.494643 14 H 2.743012 2.141822 1.086847 2.468261 3.308446 15 H 3.526356 3.308446 2.468261 1.086847 2.141822 16 H 4.185755 3.494643 2.653657 1.086982 2.150595 6 7 8 9 10 6 C 0.000000 7 H 2.653659 0.000000 8 H 3.412003 2.449340 0.000000 9 H 2.125847 3.817519 3.228131 0.000000 10 H 1.086847 3.041711 4.083860 3.081009 0.000000 11 H 1.086982 2.656083 3.817519 2.449340 1.827567 12 H 2.468262 1.827567 3.081009 4.083860 2.225837 13 H 4.185755 4.294354 2.449340 3.817518 4.518285 14 H 3.526357 3.808267 3.081009 4.083860 3.422195 15 H 2.743011 4.518285 4.083860 3.081009 2.599435 16 H 3.414699 5.049381 3.817519 2.449340 3.808267 11 12 13 14 15 11 H 0.000000 12 H 3.041712 0.000000 13 H 5.049381 3.808267 0.000000 14 H 4.518286 2.599436 1.827567 0.000000 15 H 3.808267 3.422193 3.041711 2.225836 0.000000 16 H 4.294354 4.518285 2.656082 3.041711 1.827567 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 1.103199 -1.220051 0.177054 2 6 0 1.428319 0.000004 -0.411974 3 6 0 1.103199 1.220047 0.177080 4 6 0 -1.103197 1.220047 0.177091 5 6 0 -1.428322 0.000005 -0.411960 6 6 0 -1.103198 -1.220051 0.177064 7 1 0 1.328040 -2.147174 -0.343926 8 1 0 1.614059 0.000016 -1.487183 9 1 0 -1.614073 0.000017 -1.487168 10 1 0 -1.112913 -1.299731 1.260942 11 1 0 -1.328044 -2.147173 -0.343914 12 1 0 1.112924 -1.299732 1.260932 13 1 0 1.328040 2.147180 -0.343880 14 1 0 1.112924 1.299704 1.260960 15 1 0 -1.112912 1.299704 1.260971 16 1 0 -1.328042 2.147181 -0.343866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424388 3.5677537 2.2808017 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 225.1561962941 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_g_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.543078825 A.U. after 7 cycles NFock= 7 Conv=0.51D-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 0.000004387 0.000000932 -0.000002156 2 6 0.000007194 0.000000189 0.000007520 3 6 0.000004311 -0.000001027 -0.000002216 4 6 -0.000004315 -0.000001045 -0.000002219 5 6 -0.000007193 0.000000204 0.000007513 6 6 -0.000004383 0.000000917 -0.000002148 7 1 -0.000000178 -0.000006121 -0.000002935 8 1 -0.000001422 -0.000000015 -0.000008693 9 1 0.000001421 -0.000000014 -0.000008694 10 1 -0.000001492 -0.000000522 0.000005710 11 1 0.000000181 -0.000006117 -0.000002936 12 1 0.000001489 -0.000000521 0.000005711 13 1 -0.000000142 0.000006055 -0.000002909 14 1 0.000001503 0.000000515 0.000005677 15 1 -0.000001501 0.000000511 0.000005679 16 1 0.000000141 0.000006059 -0.000002906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008694 RMS 0.000004064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008809 RMS 0.000003017 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 --- -0.03723 0.00244 0.00759 0.00870 0.01296 Eigenvalues --- 0.01477 0.02528 0.02670 0.03201 0.03333 Eigenvalues --- 0.03977 0.04145 0.04423 0.05103 0.05430 Eigenvalues --- 0.05515 0.05568 0.05673 0.05891 0.06213 Eigenvalues --- 0.06924 0.07276 0.08084 0.10990 0.11033 Eigenvalues --- 0.12230 0.13648 0.18660 0.37731 0.37847 Eigenvalues --- 0.38205 0.38331 0.38579 0.38808 0.38811 Eigenvalues --- 0.38869 0.38880 0.38882 0.40923 0.46156 Eigenvalues --- 0.46412 0.54682 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D6 D21 1 0.56715 -0.56712 0.12143 -0.12141 -0.12140 D41 D38 D5 D33 D18 1 0.12139 0.11935 -0.11935 0.11929 -0.11929 RFO step: Lambda0=2.588207426D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005280 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 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R2 4.16949 0.00001 0.00000 0.00030 0.00030 4.16978 R3 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R4 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R5 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R6 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06192 R7 4.16948 0.00001 0.00000 0.00030 0.00030 4.16978 R8 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R9 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R10 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R11 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R12 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R13 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R14 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06192 R15 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R16 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 A1 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A2 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A3 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A4 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A5 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57971 A6 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 A7 2.13366 0.00000 0.00000 0.00000 0.00000 2.13366 A8 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A9 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A10 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A11 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A12 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A13 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A14 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57971 A15 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 A16 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A17 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57971 A18 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A19 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A20 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A21 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 A22 2.13366 0.00000 0.00000 0.00000 0.00000 2.13366 A23 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A24 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A25 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A26 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57971 A27 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A28 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A29 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A30 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 D1 1.12057 0.00000 0.00000 0.00005 0.00005 1.12062 D2 -1.64454 0.00000 0.00000 -0.00003 -0.00003 -1.64457 D3 3.08339 0.00000 0.00000 0.00003 0.00003 3.08342 D4 0.31829 0.00000 0.00000 -0.00005 -0.00005 0.31824 D5 -0.59386 0.00000 0.00000 0.00010 0.00010 -0.59376 D6 2.92422 0.00000 0.00000 0.00002 0.00002 2.92424 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09396 0.00000 0.00000 0.00000 0.00000 -2.09396 D9 2.17985 0.00000 0.00000 0.00000 0.00000 2.17985 D10 -2.17985 0.00000 0.00000 0.00000 0.00000 -2.17985 D11 2.00937 0.00000 0.00000 0.00001 0.00001 2.00938 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00937 0.00000 0.00000 -0.00001 -0.00001 -2.00938 D16 -1.12057 0.00000 0.00000 -0.00005 -0.00005 -1.12062 D17 -3.08339 0.00000 0.00000 -0.00003 -0.00003 -3.08342 D18 0.59386 0.00000 0.00000 -0.00010 -0.00010 0.59376 D19 1.64454 0.00000 0.00000 0.00003 0.00003 1.64457 D20 -0.31828 0.00000 0.00000 0.00005 0.00005 -0.31824 D21 -2.92422 0.00000 0.00000 -0.00002 -0.00002 -2.92424 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 D24 -2.17985 0.00000 0.00000 0.00000 0.00000 -2.17985 D25 2.17985 0.00000 0.00000 0.00000 0.00000 2.17985 D26 -2.00937 0.00000 0.00000 -0.00001 -0.00001 -2.00938 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09396 0.00000 0.00000 0.00000 0.00000 -2.09396 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00937 0.00000 0.00000 0.00001 0.00001 2.00938 D31 1.12057 0.00000 0.00000 0.00005 0.00005 1.12062 D32 -1.64454 0.00000 0.00000 -0.00003 -0.00003 -1.64457 D33 -0.59386 0.00000 0.00000 0.00010 0.00010 -0.59376 D34 2.92422 0.00000 0.00000 0.00002 0.00002 2.92424 D35 3.08339 0.00000 0.00000 0.00003 0.00003 3.08342 D36 0.31829 0.00000 0.00000 -0.00005 -0.00005 0.31824 D37 -1.12057 0.00000 0.00000 -0.00005 -0.00005 -1.12062 D38 0.59386 0.00000 0.00000 -0.00010 -0.00010 0.59376 D39 -3.08339 0.00000 0.00000 -0.00003 -0.00003 -3.08342 D40 1.64454 0.00000 0.00000 0.00003 0.00003 1.64457 D41 -2.92422 0.00000 0.00000 -0.00002 -0.00002 -2.92424 D42 -0.31829 0.00000 0.00000 0.00005 0.00005 -0.31824 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000149 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-2.713092D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2064 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2064 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4945 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7357 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9289 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9379 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5124 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4311 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.25 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1505 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1505 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4945 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7357 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9289 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9379 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5124 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4311 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4945 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5124 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9378 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9289 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7357 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4311 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.25 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1505 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1505 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4945 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5124 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9379 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9289 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7357 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4311 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.204 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.225 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6655 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2364 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0256 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5453 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9751 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8964 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8964 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1285 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9751 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1285 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.204 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6654 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0256 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.225 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2364 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5453 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9751 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8964 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8964 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1285 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9751 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1285 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.2041 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.225 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0256 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5453 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6655 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2364 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.204 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0256 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6655 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.225 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5453 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2364 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.374612 1.357429 0.001700 2 6 0 -1.049319 0.137420 0.590728 3 6 0 -1.374265 -1.082668 0.001674 4 6 0 -3.580661 -1.082983 0.001663 5 6 0 -3.905960 0.137013 0.590715 6 6 0 -3.581009 1.357115 0.001690 7 1 0 -1.149904 2.284584 0.522680 8 1 0 -0.863579 0.137435 1.665937 9 1 0 -4.091710 0.136975 1.665922 10 1 0 -3.590735 1.436795 -1.082188 11 1 0 -3.805987 2.284205 0.522668 12 1 0 -1.364899 1.437111 -1.082178 13 1 0 -1.149293 -2.009770 0.522634 14 1 0 -1.364528 -1.162324 -1.082206 15 1 0 -3.590365 -1.162641 -1.082217 16 1 0 -3.805374 -2.010148 0.522621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393266 0.000000 3 C 2.440098 1.393266 0.000000 4 C 3.289721 2.871249 2.206396 0.000000 5 C 2.871250 2.856641 2.871249 1.393266 0.000000 6 C 2.206397 2.871250 3.289721 2.440098 1.393266 7 H 1.086982 2.150595 3.414699 4.185755 3.494644 8 H 2.125847 1.091135 2.125847 3.412003 3.226792 9 H 3.412003 3.226792 3.412003 2.125847 1.091135 10 H 2.468261 3.308447 3.526357 2.743012 2.141822 11 H 2.653659 3.494644 4.185755 3.414699 2.150595 12 H 1.086847 2.141822 2.743012 3.526356 3.308446 13 H 3.414699 2.150595 1.086982 2.653658 3.494643 14 H 2.743012 2.141822 1.086847 2.468261 3.308446 15 H 3.526356 3.308446 2.468261 1.086847 2.141822 16 H 4.185755 3.494643 2.653657 1.086982 2.150595 6 7 8 9 10 6 C 0.000000 7 H 2.653659 0.000000 8 H 3.412003 2.449340 0.000000 9 H 2.125847 3.817519 3.228131 0.000000 10 H 1.086847 3.041711 4.083860 3.081009 0.000000 11 H 1.086982 2.656083 3.817519 2.449340 1.827567 12 H 2.468262 1.827567 3.081009 4.083860 2.225837 13 H 4.185755 4.294354 2.449340 3.817518 4.518285 14 H 3.526357 3.808267 3.081009 4.083860 3.422195 15 H 2.743011 4.518285 4.083860 3.081009 2.599435 16 H 3.414699 5.049381 3.817519 2.449340 3.808267 11 12 13 14 15 11 H 0.000000 12 H 3.041712 0.000000 13 H 5.049381 3.808267 0.000000 14 H 4.518286 2.599436 1.827567 0.000000 15 H 3.808267 3.422193 3.041711 2.225836 0.000000 16 H 4.294354 4.518285 2.656082 3.041711 1.827567 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 1.103199 -1.220051 0.177054 2 6 0 1.428319 0.000004 -0.411974 3 6 0 1.103199 1.220047 0.177080 4 6 0 -1.103197 1.220047 0.177091 5 6 0 -1.428322 0.000005 -0.411960 6 6 0 -1.103198 -1.220051 0.177064 7 1 0 1.328040 -2.147174 -0.343926 8 1 0 1.614059 0.000016 -1.487183 9 1 0 -1.614073 0.000017 -1.487168 10 1 0 -1.112913 -1.299731 1.260942 11 1 0 -1.328044 -2.147173 -0.343914 12 1 0 1.112924 -1.299732 1.260932 13 1 0 1.328040 2.147180 -0.343880 14 1 0 1.112924 1.299704 1.260960 15 1 0 -1.112912 1.299704 1.260971 16 1 0 -1.328042 2.147181 -0.343866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424388 3.5677537 2.2808017 ********************************************************************** 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 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79550 -0.75757 -0.68438 -0.63885 Alpha occ. eigenvalues -- -0.56262 -0.52546 -0.47617 -0.44914 -0.43518 Alpha occ. eigenvalues -- -0.39882 -0.37908 -0.36755 -0.35434 -0.34041 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21275 Alpha virt. eigenvalues -- 0.00175 0.00846 0.09661 0.11576 0.12930 Alpha virt. eigenvalues -- 0.13496 0.14037 0.17728 0.18734 0.19103 Alpha virt. eigenvalues -- 0.19582 0.23224 0.23472 0.26873 0.32841 Alpha virt. eigenvalues -- 0.36267 0.40849 0.48510 0.49962 0.54634 Alpha virt. eigenvalues -- 0.55120 0.55848 0.58261 0.60940 0.62011 Alpha virt. eigenvalues -- 0.64526 0.64800 0.67151 0.70490 0.72812 Alpha virt. eigenvalues -- 0.78198 0.79569 0.83973 0.85402 0.87104 Alpha virt. eigenvalues -- 0.87692 0.88168 0.89975 0.91142 0.92630 Alpha virt. eigenvalues -- 0.94175 0.95475 0.98045 1.01381 1.09318 Alpha virt. eigenvalues -- 1.13655 1.21506 1.21895 1.27762 1.42529 Alpha virt. eigenvalues -- 1.53006 1.53116 1.53264 1.60724 1.64536 Alpha virt. eigenvalues -- 1.73586 1.78178 1.81236 1.86662 1.89411 Alpha virt. eigenvalues -- 1.96350 2.01937 2.05458 2.05795 2.06425 Alpha virt. eigenvalues -- 2.07104 2.13715 2.17969 2.25918 2.25972 Alpha virt. eigenvalues -- 2.30145 2.31329 2.35462 2.50895 2.51906 Alpha virt. eigenvalues -- 2.56673 2.58129 2.76028 2.81151 2.85077 Alpha virt. eigenvalues -- 2.89319 4.11769 4.27094 4.29072 4.38727 Alpha virt. eigenvalues -- 4.42736 4.53566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092708 0.566535 -0.042806 -0.021214 -0.023333 0.107698 2 C 0.566535 4.723836 0.566535 -0.023333 -0.041586 -0.023333 3 C -0.042806 0.566535 5.092709 0.107698 -0.023333 -0.021214 4 C -0.021214 -0.023333 0.107698 5.092709 0.566535 -0.042806 5 C -0.023333 -0.041586 -0.023333 0.566535 4.723836 0.566535 6 C 0.107698 -0.023333 -0.021214 -0.042806 0.566535 5.092708 7 H 0.364840 -0.025870 0.005211 0.000207 0.000374 -0.007199 8 H -0.054233 0.377117 -0.054233 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054233 0.377117 -0.054233 10 H -0.013114 -0.001340 0.001184 -0.008943 -0.035405 0.370460 11 H -0.007199 0.000374 0.000207 0.005211 -0.025870 0.364840 12 H 0.370460 -0.035405 -0.008943 0.001184 -0.001340 -0.013114 13 H 0.005211 -0.025870 0.364840 -0.007199 0.000374 0.000207 14 H -0.008943 -0.035405 0.370460 -0.013114 -0.001340 0.001184 15 H 0.001184 -0.001340 -0.013114 0.370460 -0.035405 -0.008943 16 H 0.000207 0.000374 -0.007199 0.364840 -0.025870 0.005211 7 8 9 10 11 12 1 C 0.364840 -0.054233 0.000339 -0.013114 -0.007199 0.370460 2 C -0.025870 0.377117 -0.001130 -0.001340 0.000374 -0.035405 3 C 0.005211 -0.054233 0.000339 0.001184 0.000207 -0.008943 4 C 0.000207 0.000339 -0.054233 -0.008943 0.005211 0.001184 5 C 0.000374 -0.001130 0.377117 -0.035405 -0.025870 -0.001340 6 C -0.007199 0.000339 -0.054233 0.370460 0.364840 -0.013114 7 H 0.567511 -0.007031 0.000054 0.000862 -0.001473 -0.041528 8 H -0.007031 0.617626 -0.000315 -0.000051 0.000054 0.005750 9 H 0.000054 -0.000315 0.617626 0.005750 -0.007031 -0.000051 10 H 0.000862 -0.000051 0.005750 0.575630 -0.041528 -0.003860 11 H -0.001473 0.000054 -0.007031 -0.041528 0.567511 0.000862 12 H -0.041528 0.005750 -0.000051 -0.003860 0.000862 0.575630 13 H -0.000208 -0.007031 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005750 -0.000051 -0.000174 -0.000008 0.005008 15 H -0.000008 -0.000051 0.005750 0.005008 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007031 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008943 0.001184 0.000207 2 C -0.025870 -0.035405 -0.001340 0.000374 3 C 0.364840 0.370460 -0.013114 -0.007199 4 C -0.007199 -0.013114 0.370460 0.364840 5 C 0.000374 -0.001340 -0.035405 -0.025870 6 C 0.000207 0.001184 -0.008943 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007031 0.005750 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005750 -0.007031 10 H -0.000008 -0.000174 0.005008 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005008 -0.000174 -0.000008 13 H 0.567511 -0.041528 0.000862 -0.001473 14 H -0.041528 0.575630 -0.003860 0.000862 15 H 0.000862 -0.003860 0.575630 -0.041528 16 H -0.001473 0.000862 -0.041528 0.567511 Mulliken charges: 1 1 C -0.338341 2 C -0.020158 3 C -0.338342 4 C -0.338342 5 C -0.020158 6 C -0.338341 7 H 0.144314 8 H 0.117047 9 H 0.117047 10 H 0.145583 11 H 0.144314 12 H 0.145583 13 H 0.144314 14 H 0.145583 15 H 0.145583 16 H 0.144314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048444 2 C 0.096889 3 C -0.048445 4 C -0.048445 5 C 0.096889 6 C -0.048444 Electronic spatial extent (au): = 605.4515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0612 Tot= 0.0612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4902 YY= -35.5682 ZZ= -35.6109 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6005 YY= 2.3216 ZZ= 2.2789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 1.2119 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5227 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5483 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0579 YYYY= -319.0629 ZZZZ= -94.8461 XXXY= 0.0000 XXXZ= 0.0009 YYYX= 0.0000 YYYZ= -0.0012 ZZZX= 0.0007 ZZZY= -0.0013 XXYY= -119.4646 XXZZ= -79.0098 YYZZ= -70.2700 XXYZ= -0.0004 YYXZ= 0.0002 ZZXY= 0.0000 N-N= 2.251561962941D+02 E-N=-9.924597802134D+02 KE= 2.321694299761D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FTS|RB3LYP|6-31G(d)|C6H10|MM5713|19-Jan -2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty integral=grid=ultrafine||Title Card Required||0,1|C,-1.3746122582,1 .3574293862,0.0017002104|C,-1.0493190794,0.137420411,0.5907280191|C,-1 .3742648439,-1.0826683391,0.0016739248|C,-3.5806610901,-1.0829826092,0 .0016632592|C,-3.9059601384,0.1370132664,0.5907146754|C,-3.5810092297, 1.3571150678,0.0016901754|H,-1.1499035708,2.2845837939,0.5226801148|H, -0.8635789142,0.1374353472,1.6659374543|H,-4.0917103464,0.1369749776,1 .6659223752|H,-3.5907353602,1.4367945212,-1.0821881787|H,-3.8059869317 ,2.2842052344,0.5226682937|H,-1.364898839,1.4371112871,-1.0821780824|H ,-1.1492925192,-2.0097698987,0.5226339788|H,-1.3645283985,-1.162324210 3,-1.0822060539|H,-3.5903645023,-1.1626407679,-1.0822168532|H,-3.80537 41979,-2.0101484775,0.5226207472||Version=EM64W-G09RevD.01|State=1-A|H F=-234.5430788|RMSD=5.120e-009|RMSF=4.064e-006|Dipole=0.,0.0000015,-0. 0240691|Quadrupole=-3.4203253,1.7260337,1.6942916,-0.0007332,-0.000023 9,0.|PG=C01 [X(C6H10)]||@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 4 minutes 18.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 17:11:53 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=4,11=1,29=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=-5,75=-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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_g_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3746122582,1.3574293862,0.0017002104 C,0,-1.0493190794,0.137420411,0.5907280191 C,0,-1.3742648439,-1.0826683391,0.0016739248 C,0,-3.5806610901,-1.0829826092,0.0016632592 C,0,-3.9059601384,0.1370132664,0.5907146754 C,0,-3.5810092297,1.3571150678,0.0016901754 H,0,-1.1499035708,2.2845837939,0.5226801148 H,0,-0.8635789142,0.1374353472,1.6659374543 H,0,-4.0917103464,0.1369749776,1.6659223752 H,0,-3.5907353602,1.4367945212,-1.0821881787 H,0,-3.8059869317,2.2842052344,0.5226682937 H,0,-1.364898839,1.4371112871,-1.0821780824 H,0,-1.1492925192,-2.0097698987,0.5226339788 H,0,-1.3645283985,-1.1623242103,-1.0822060539 H,0,-3.5903645023,-1.1626407679,-1.0822168532 H,0,-3.8053741979,-2.0101484775,0.5226207472 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2064 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3933 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2064 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4945 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7357 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9289 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9379 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5124 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4311 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.25 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1505 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1505 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4945 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7357 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9289 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9379 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5124 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4311 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4945 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5124 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9378 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9289 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7357 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4311 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.25 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1505 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1505 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4945 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5124 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9379 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9289 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7357 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4311 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.204 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.225 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6655 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2364 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0256 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5453 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9751 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8964 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8964 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1285 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9751 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1285 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.204 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6654 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.0256 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.225 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.2364 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.5453 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9751 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.8964 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.8964 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.1285 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9751 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.1285 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.2041 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.225 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.0256 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.5453 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6655 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.2364 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.204 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.0256 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6655 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.225 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.5453 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.2364 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 -1.374612 1.357429 0.001700 2 6 0 -1.049319 0.137420 0.590728 3 6 0 -1.374265 -1.082668 0.001674 4 6 0 -3.580661 -1.082983 0.001663 5 6 0 -3.905960 0.137013 0.590715 6 6 0 -3.581009 1.357115 0.001690 7 1 0 -1.149904 2.284584 0.522680 8 1 0 -0.863579 0.137435 1.665937 9 1 0 -4.091710 0.136975 1.665922 10 1 0 -3.590735 1.436795 -1.082188 11 1 0 -3.805987 2.284205 0.522668 12 1 0 -1.364899 1.437111 -1.082178 13 1 0 -1.149293 -2.009770 0.522634 14 1 0 -1.364528 -1.162324 -1.082206 15 1 0 -3.590365 -1.162641 -1.082217 16 1 0 -3.805374 -2.010148 0.522621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393266 0.000000 3 C 2.440098 1.393266 0.000000 4 C 3.289721 2.871249 2.206396 0.000000 5 C 2.871250 2.856641 2.871249 1.393266 0.000000 6 C 2.206397 2.871250 3.289721 2.440098 1.393266 7 H 1.086982 2.150595 3.414699 4.185755 3.494644 8 H 2.125847 1.091135 2.125847 3.412003 3.226792 9 H 3.412003 3.226792 3.412003 2.125847 1.091135 10 H 2.468261 3.308447 3.526357 2.743012 2.141822 11 H 2.653659 3.494644 4.185755 3.414699 2.150595 12 H 1.086847 2.141822 2.743012 3.526356 3.308446 13 H 3.414699 2.150595 1.086982 2.653658 3.494643 14 H 2.743012 2.141822 1.086847 2.468261 3.308446 15 H 3.526356 3.308446 2.468261 1.086847 2.141822 16 H 4.185755 3.494643 2.653657 1.086982 2.150595 6 7 8 9 10 6 C 0.000000 7 H 2.653659 0.000000 8 H 3.412003 2.449340 0.000000 9 H 2.125847 3.817519 3.228131 0.000000 10 H 1.086847 3.041711 4.083860 3.081009 0.000000 11 H 1.086982 2.656083 3.817519 2.449340 1.827567 12 H 2.468262 1.827567 3.081009 4.083860 2.225837 13 H 4.185755 4.294354 2.449340 3.817518 4.518285 14 H 3.526357 3.808267 3.081009 4.083860 3.422195 15 H 2.743011 4.518285 4.083860 3.081009 2.599435 16 H 3.414699 5.049381 3.817519 2.449340 3.808267 11 12 13 14 15 11 H 0.000000 12 H 3.041712 0.000000 13 H 5.049381 3.808267 0.000000 14 H 4.518286 2.599436 1.827567 0.000000 15 H 3.808267 3.422193 3.041711 2.225836 0.000000 16 H 4.294354 4.518285 2.656082 3.041711 1.827567 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 1.103199 -1.220051 0.177054 2 6 0 1.428319 0.000004 -0.411974 3 6 0 1.103199 1.220047 0.177080 4 6 0 -1.103197 1.220047 0.177091 5 6 0 -1.428322 0.000005 -0.411960 6 6 0 -1.103198 -1.220051 0.177064 7 1 0 1.328040 -2.147174 -0.343926 8 1 0 1.614059 0.000016 -1.487183 9 1 0 -1.614073 0.000017 -1.487168 10 1 0 -1.112913 -1.299731 1.260942 11 1 0 -1.328044 -2.147173 -0.343914 12 1 0 1.112924 -1.299732 1.260932 13 1 0 1.328040 2.147180 -0.343880 14 1 0 1.112924 1.299704 1.260960 15 1 0 -1.112912 1.299704 1.260971 16 1 0 -1.328042 2.147181 -0.343866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424388 3.5677537 2.2808017 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 225.1561962941 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\Boat part e) 2nd try\boat_ts_part_g_B3LYP.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=19629291. 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) = -234.543078825 A.U. after 1 cycles NFock= 1 Conv=0.70D-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=19575888. 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 7.96D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.95D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.91D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.75D-08 6.27D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.09D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.05D-14 4.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 69.66 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 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79550 -0.75757 -0.68438 -0.63885 Alpha occ. eigenvalues -- -0.56262 -0.52546 -0.47617 -0.44914 -0.43518 Alpha occ. eigenvalues -- -0.39882 -0.37908 -0.36755 -0.35434 -0.34041 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21275 Alpha virt. eigenvalues -- 0.00175 0.00846 0.09661 0.11576 0.12930 Alpha virt. eigenvalues -- 0.13496 0.14037 0.17728 0.18734 0.19103 Alpha virt. eigenvalues -- 0.19582 0.23224 0.23472 0.26873 0.32841 Alpha virt. eigenvalues -- 0.36267 0.40849 0.48510 0.49962 0.54634 Alpha virt. eigenvalues -- 0.55120 0.55848 0.58261 0.60940 0.62011 Alpha virt. eigenvalues -- 0.64526 0.64800 0.67151 0.70490 0.72812 Alpha virt. eigenvalues -- 0.78198 0.79569 0.83973 0.85402 0.87104 Alpha virt. eigenvalues -- 0.87692 0.88168 0.89975 0.91142 0.92630 Alpha virt. eigenvalues -- 0.94175 0.95475 0.98045 1.01381 1.09318 Alpha virt. eigenvalues -- 1.13655 1.21506 1.21895 1.27762 1.42529 Alpha virt. eigenvalues -- 1.53006 1.53116 1.53264 1.60724 1.64536 Alpha virt. eigenvalues -- 1.73586 1.78178 1.81236 1.86662 1.89411 Alpha virt. eigenvalues -- 1.96350 2.01937 2.05458 2.05795 2.06425 Alpha virt. eigenvalues -- 2.07104 2.13715 2.17969 2.25918 2.25972 Alpha virt. eigenvalues -- 2.30145 2.31329 2.35462 2.50895 2.51906 Alpha virt. eigenvalues -- 2.56673 2.58129 2.76028 2.81151 2.85077 Alpha virt. eigenvalues -- 2.89319 4.11769 4.27094 4.29072 4.38727 Alpha virt. eigenvalues -- 4.42736 4.53566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092709 0.566535 -0.042806 -0.021214 -0.023333 0.107698 2 C 0.566535 4.723836 0.566535 -0.023333 -0.041586 -0.023333 3 C -0.042806 0.566535 5.092708 0.107698 -0.023333 -0.021214 4 C -0.021214 -0.023333 0.107698 5.092708 0.566535 -0.042806 5 C -0.023333 -0.041586 -0.023333 0.566535 4.723836 0.566535 6 C 0.107698 -0.023333 -0.021214 -0.042806 0.566535 5.092709 7 H 0.364840 -0.025870 0.005211 0.000207 0.000374 -0.007199 8 H -0.054233 0.377117 -0.054233 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054233 0.377117 -0.054233 10 H -0.013114 -0.001340 0.001184 -0.008943 -0.035405 0.370460 11 H -0.007199 0.000374 0.000207 0.005211 -0.025870 0.364840 12 H 0.370460 -0.035405 -0.008943 0.001184 -0.001340 -0.013114 13 H 0.005211 -0.025870 0.364840 -0.007199 0.000374 0.000207 14 H -0.008943 -0.035405 0.370460 -0.013114 -0.001340 0.001184 15 H 0.001184 -0.001340 -0.013114 0.370460 -0.035405 -0.008943 16 H 0.000207 0.000374 -0.007199 0.364840 -0.025870 0.005211 7 8 9 10 11 12 1 C 0.364840 -0.054233 0.000339 -0.013114 -0.007199 0.370460 2 C -0.025870 0.377117 -0.001130 -0.001340 0.000374 -0.035405 3 C 0.005211 -0.054233 0.000339 0.001184 0.000207 -0.008943 4 C 0.000207 0.000339 -0.054233 -0.008943 0.005211 0.001184 5 C 0.000374 -0.001130 0.377117 -0.035405 -0.025870 -0.001340 6 C -0.007199 0.000339 -0.054233 0.370460 0.364840 -0.013114 7 H 0.567511 -0.007031 0.000054 0.000862 -0.001473 -0.041528 8 H -0.007031 0.617626 -0.000315 -0.000051 0.000054 0.005750 9 H 0.000054 -0.000315 0.617626 0.005750 -0.007031 -0.000051 10 H 0.000862 -0.000051 0.005750 0.575630 -0.041528 -0.003860 11 H -0.001473 0.000054 -0.007031 -0.041528 0.567511 0.000862 12 H -0.041528 0.005750 -0.000051 -0.003860 0.000862 0.575630 13 H -0.000208 -0.007031 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005750 -0.000051 -0.000174 -0.000008 0.005008 15 H -0.000008 -0.000051 0.005750 0.005008 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007031 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008943 0.001184 0.000207 2 C -0.025870 -0.035405 -0.001340 0.000374 3 C 0.364840 0.370460 -0.013114 -0.007199 4 C -0.007199 -0.013114 0.370460 0.364840 5 C 0.000374 -0.001340 -0.035405 -0.025870 6 C 0.000207 0.001184 -0.008943 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007031 0.005750 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005750 -0.007031 10 H -0.000008 -0.000174 0.005008 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005008 -0.000174 -0.000008 13 H 0.567511 -0.041528 0.000862 -0.001473 14 H -0.041528 0.575630 -0.003860 0.000862 15 H 0.000862 -0.003860 0.575630 -0.041528 16 H -0.001473 0.000862 -0.041528 0.567511 Mulliken charges: 1 1 C -0.338342 2 C -0.020159 3 C -0.338341 4 C -0.338341 5 C -0.020159 6 C -0.338342 7 H 0.144314 8 H 0.117047 9 H 0.117047 10 H 0.145583 11 H 0.144314 12 H 0.145583 13 H 0.144314 14 H 0.145583 15 H 0.145583 16 H 0.144314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048445 2 C 0.096889 3 C -0.048444 4 C -0.048444 5 C 0.096889 6 C -0.048445 APT charges: 1 1 C 0.081407 2 C -0.122214 3 C 0.081408 4 C 0.081408 5 C -0.122214 6 C 0.081407 7 H -0.008534 8 H 0.004253 9 H 0.004253 10 H -0.013893 11 H -0.008534 12 H -0.013893 13 H -0.008534 14 H -0.013893 15 H -0.013893 16 H -0.008534 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058980 2 C -0.117961 3 C 0.058981 4 C 0.058981 5 C -0.117961 6 C 0.058980 Electronic spatial extent (au): = 605.4515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0612 Tot= 0.0612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4902 YY= -35.5682 ZZ= -35.6109 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6005 YY= 2.3216 ZZ= 2.2789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 1.2119 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5227 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5483 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0579 YYYY= -319.0629 ZZZZ= -94.8461 XXXY= 0.0000 XXXZ= 0.0009 YYYX= 0.0000 YYYZ= -0.0012 ZZZX= 0.0007 ZZZY= -0.0013 XXYY= -119.4646 XXZZ= -79.0098 YYZZ= -70.2700 XXYZ= -0.0004 YYXZ= 0.0002 ZZXY= 0.0000 N-N= 2.251561962941D+02 E-N=-9.924597801288D+02 KE= 2.321694300103D+02 Exact polarizability: 72.788 0.000 80.952 0.000 0.000 55.245 Approx polarizability: 124.872 0.000 140.135 0.000 0.001 81.679 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 --- -532.1825 -11.2375 0.0004 0.0005 0.0009 2.2292 Low frequencies --- 7.6922 133.8957 260.0192 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5944353 1.2032535 0.5232309 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 -- -532.1825 133.8957 260.0192 Red. masses -- 9.1924 2.2395 6.7953 Frc consts -- 1.5339 0.0237 0.2707 IR Inten -- 0.3284 0.0000 0.2925 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 -0.01 -0.01 0.04 0.16 0.35 -0.01 0.01 2 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.14 0.00 -0.03 3 6 -0.43 0.03 0.01 0.01 0.04 -0.16 0.35 0.01 0.01 4 6 0.43 0.03 0.01 0.01 -0.04 0.16 -0.35 0.01 0.01 5 6 0.00 -0.06 0.00 0.00 0.04 0.00 -0.14 0.00 -0.03 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 0.00 -0.02 0.00 0.00 -0.19 0.00 0.20 0.00 -0.01 9 1 0.00 -0.02 0.00 0.00 0.19 0.00 -0.20 0.00 -0.01 10 1 0.15 0.04 -0.02 -0.11 -0.22 -0.17 -0.14 0.02 0.01 11 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.15 0.04 -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 1 0.15 0.04 0.02 0.11 0.22 -0.17 0.14 -0.02 0.01 15 1 -0.15 0.04 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 -- 339.0065 382.9660 400.7518 Red. masses -- 4.4924 2.0921 2.0882 Frc consts -- 0.3042 0.1808 0.1976 IR Inten -- 0.0000 5.5568 0.1582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.05 0.08 -0.01 0.09 -0.04 -0.04 -0.05 2 6 0.00 0.13 0.00 -0.15 0.00 0.00 0.17 0.00 0.11 3 6 0.21 0.16 0.05 0.08 0.01 0.09 -0.04 0.04 -0.05 4 6 0.21 -0.16 -0.05 0.08 -0.01 -0.09 0.04 0.04 -0.05 5 6 0.00 -0.13 0.00 -0.15 0.00 0.00 -0.17 0.00 0.11 6 6 -0.21 -0.16 0.05 0.08 0.01 -0.09 0.04 -0.04 -0.05 7 1 -0.24 0.15 -0.04 0.02 0.00 0.05 0.07 0.02 -0.10 8 1 0.00 0.17 0.00 -0.54 0.00 -0.06 0.52 0.00 0.17 9 1 0.00 -0.17 0.00 -0.54 0.00 0.06 -0.52 0.00 0.17 10 1 -0.21 -0.16 0.05 0.26 -0.01 -0.09 0.18 -0.16 -0.06 11 1 -0.24 -0.15 0.04 0.02 0.00 -0.05 -0.07 0.02 -0.10 12 1 -0.21 0.16 -0.05 0.26 0.01 0.09 -0.18 -0.16 -0.06 13 1 0.24 0.15 0.04 0.02 0.00 0.05 0.07 -0.02 -0.10 14 1 0.21 0.16 0.05 0.26 -0.01 0.09 -0.18 0.16 -0.06 15 1 0.21 -0.16 -0.05 0.26 0.01 -0.09 0.18 0.16 -0.06 16 1 0.24 -0.15 -0.04 0.02 0.00 -0.05 -0.07 -0.02 -0.10 7 8 9 A A A Frequencies -- 403.3020 436.5628 746.9948 Red. masses -- 1.7300 1.8299 1.4155 Frc consts -- 0.1658 0.2055 0.4654 IR Inten -- 2.7568 0.0485 0.0121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.04 -0.03 0.09 0.02 0.00 0.03 0.01 2 6 0.02 0.00 -0.12 0.10 0.00 -0.09 0.13 0.00 0.00 3 6 -0.01 -0.09 0.04 -0.03 -0.09 0.02 0.00 -0.03 0.01 4 6 -0.01 0.09 -0.04 0.03 -0.09 0.02 0.00 -0.03 0.01 5 6 0.02 0.00 0.12 -0.10 0.00 -0.09 -0.13 0.00 0.00 6 6 -0.01 -0.09 -0.04 0.03 0.09 0.02 0.00 0.03 0.01 7 1 0.02 -0.04 0.28 0.01 -0.03 0.26 -0.38 0.02 -0.13 8 1 0.07 0.00 -0.11 0.26 0.00 -0.06 -0.23 0.00 -0.06 9 1 0.07 0.00 0.11 -0.26 0.00 -0.06 0.23 0.00 -0.06 10 1 -0.06 -0.37 -0.06 0.10 0.34 0.04 -0.21 -0.08 0.01 11 1 0.02 0.04 -0.28 -0.01 -0.03 0.26 0.38 0.02 -0.13 12 1 -0.06 0.37 0.06 -0.10 0.34 0.04 0.21 -0.08 0.01 13 1 0.02 0.04 0.28 0.01 0.03 0.26 -0.38 -0.02 -0.13 14 1 -0.06 -0.37 0.06 -0.10 -0.34 0.04 0.21 0.08 0.01 15 1 -0.06 0.37 -0.06 0.10 -0.34 0.04 -0.21 0.08 0.01 16 1 0.02 -0.04 -0.28 -0.01 0.03 0.26 0.38 -0.02 -0.13 10 11 12 A A A Frequencies -- 767.7891 783.9251 833.6487 Red. masses -- 1.4568 1.1048 1.0999 Frc consts -- 0.5060 0.4000 0.4504 IR Inten -- 39.9715 2.2739 22.7136 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 2 6 0.13 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 4 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 5 6 0.13 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.00 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 0.30 -0.07 0.20 -0.37 -0.06 -0.01 8 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 -0.02 0.28 0.19 -0.03 0.32 0.06 -0.02 11 1 -0.39 0.01 0.06 -0.30 -0.07 0.20 0.37 -0.06 -0.01 12 1 0.14 -0.03 0.02 -0.28 0.19 -0.03 -0.32 0.06 -0.02 13 1 -0.39 0.01 -0.06 -0.30 -0.07 -0.20 0.37 -0.06 0.01 14 1 0.14 0.03 0.02 0.28 0.19 0.03 0.32 0.06 0.02 15 1 0.14 -0.03 -0.02 -0.28 0.19 0.03 -0.32 0.06 0.02 16 1 -0.39 -0.01 0.06 0.30 -0.07 -0.20 -0.37 -0.06 0.01 13 14 15 A A A Frequencies -- 864.2922 961.6120 981.5097 Red. masses -- 1.1931 1.0613 1.2479 Frc consts -- 0.5251 0.5782 0.7083 IR Inten -- 0.0000 0.0000 2.4842 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.06 -0.01 0.01 0.03 -0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.08 0.00 0.01 3 6 0.00 0.03 -0.06 0.01 0.01 -0.03 -0.04 0.02 -0.01 4 6 0.00 -0.03 0.06 0.01 -0.01 0.03 0.04 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 0.00 0.01 6 6 0.00 -0.03 -0.06 -0.01 -0.01 -0.03 0.04 -0.02 -0.01 7 1 -0.30 0.08 -0.17 0.21 0.17 -0.16 0.35 0.01 0.08 8 1 0.00 -0.12 0.00 0.00 -0.22 0.00 -0.29 0.00 -0.06 9 1 0.00 0.12 0.00 0.00 0.22 0.00 0.29 0.00 -0.06 10 1 0.29 0.16 -0.05 -0.22 0.28 -0.01 -0.27 0.03 0.00 11 1 -0.30 -0.08 0.17 0.21 -0.17 0.16 -0.35 0.01 0.08 12 1 0.29 -0.16 0.05 -0.22 -0.28 0.01 0.27 0.03 0.00 13 1 0.30 0.08 0.17 -0.21 0.17 0.16 0.35 -0.01 0.08 14 1 -0.29 -0.16 -0.05 0.22 -0.28 -0.01 0.27 -0.03 0.00 15 1 -0.29 0.16 0.05 0.22 0.28 0.01 -0.27 -0.03 0.00 16 1 0.30 -0.08 -0.17 -0.21 -0.17 -0.16 -0.35 -0.01 0.08 16 17 18 A A A Frequencies -- 991.1495 1013.1839 1020.9295 Red. masses -- 1.0817 1.3831 1.2404 Frc consts -- 0.6261 0.8366 0.7618 IR Inten -- 0.0904 0.2621 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.03 0.07 -0.04 0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 -0.04 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 6 0.01 -0.02 0.03 0.07 -0.04 -0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 0.01 0.00 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 0.06 0.03 8 1 0.00 0.28 0.00 0.20 0.00 0.01 0.00 -0.01 0.00 9 1 0.00 0.28 0.00 0.20 0.00 -0.01 0.00 0.01 0.00 10 1 -0.24 0.27 -0.01 -0.25 0.01 -0.01 0.36 -0.01 -0.01 11 1 0.16 -0.17 0.16 -0.37 0.15 -0.03 0.33 -0.06 -0.03 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 0.06 -0.03 14 1 -0.24 0.27 0.01 -0.25 0.01 0.01 -0.36 0.01 -0.01 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 -0.06 0.03 19 20 21 A A A Frequencies -- 1037.5915 1039.9133 1079.9773 Red. masses -- 1.4054 1.4103 1.3605 Frc consts -- 0.8914 0.8986 0.9349 IR Inten -- 0.1327 42.6201 0.0440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.02 0.00 0.08 0.03 -0.01 -0.08 0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 -0.01 -0.03 0.00 -0.05 3 6 -0.01 -0.09 0.02 0.00 -0.08 0.03 -0.01 0.08 0.01 4 6 0.01 -0.09 0.02 0.00 0.08 -0.03 0.01 0.08 0.01 5 6 0.05 0.00 0.00 -0.06 0.00 0.01 0.03 0.00 -0.05 6 6 0.01 0.09 0.02 0.00 -0.08 -0.03 0.01 -0.08 0.01 7 1 0.12 0.24 -0.20 -0.13 0.18 -0.20 -0.13 -0.16 0.10 8 1 0.33 0.00 0.07 0.44 0.00 0.09 0.41 0.00 0.03 9 1 -0.33 0.00 0.07 0.44 0.00 -0.09 -0.41 0.00 0.03 10 1 -0.25 -0.08 0.00 0.20 0.07 -0.01 -0.32 0.03 0.03 11 1 -0.12 0.24 -0.20 -0.13 -0.18 0.20 0.13 -0.16 0.10 12 1 0.25 -0.08 0.00 0.20 -0.07 0.01 0.32 0.03 0.03 13 1 0.12 -0.24 -0.20 -0.13 -0.18 -0.20 -0.13 0.16 0.10 14 1 0.25 0.08 0.00 0.20 0.07 0.01 0.32 -0.03 0.03 15 1 -0.25 0.08 0.00 0.20 -0.07 -0.01 -0.32 -0.03 0.03 16 1 -0.12 -0.24 -0.20 -0.13 0.18 0.20 0.13 0.16 0.10 22 23 24 A A A Frequencies -- 1080.9740 1284.7932 1287.3447 Red. masses -- 1.3339 1.3791 2.1691 Frc consts -- 0.9183 1.3412 2.1180 IR Inten -- 7.0953 0.8797 0.2188 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 0.05 -0.03 -0.04 0.09 2 6 0.00 0.00 0.01 0.00 0.09 0.00 0.05 0.00 -0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 -0.03 0.04 0.09 4 6 0.04 0.08 0.00 0.01 -0.04 -0.05 -0.03 -0.04 -0.09 5 6 0.00 0.00 -0.01 0.00 0.09 0.00 0.05 0.00 0.17 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 -0.28 0.00 -0.03 0.00 0.56 0.00 0.06 0.00 -0.18 9 1 -0.28 0.00 0.03 0.00 0.56 0.00 0.06 0.00 0.18 10 1 -0.37 0.09 0.02 0.18 -0.21 0.04 -0.05 0.43 -0.07 11 1 0.06 -0.18 0.16 0.06 -0.07 0.06 0.12 -0.02 -0.02 12 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 -0.05 -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 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 -0.05 0.43 0.07 15 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 -0.05 -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 -- 1294.3151 1304.3688 1447.5814 Red. masses -- 2.0119 1.2588 1.3221 Frc consts -- 1.9859 1.2618 1.6324 IR Inten -- 0.5649 0.0000 4.0080 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.09 -0.02 -0.04 0.05 0.01 -0.01 -0.03 2 6 -0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.02 -0.02 -0.09 0.02 -0.04 -0.05 -0.01 -0.01 0.03 4 6 -0.02 -0.02 -0.09 0.02 0.04 0.05 0.01 -0.01 0.03 5 6 0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 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 0.02 0.01 -0.03 0.05 -0.06 -0.20 0.27 8 1 -0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 -0.16 0.41 -0.06 -0.04 0.19 -0.05 -0.02 -0.20 -0.03 11 1 0.09 -0.04 0.02 0.01 0.03 -0.05 0.06 -0.20 0.27 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 0.02 -0.01 -0.03 -0.05 0.06 -0.20 -0.27 14 1 0.16 -0.41 -0.06 0.04 -0.19 -0.05 -0.02 -0.20 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 0.02 -0.01 0.03 0.05 -0.06 -0.20 -0.27 28 29 30 A A A Frequencies -- 1459.3668 1543.2035 1557.0634 Red. masses -- 1.1887 1.3402 1.2930 Frc consts -- 1.4916 1.8804 1.8469 IR Inten -- 0.0000 0.3480 5.4735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 -0.07 0.04 -0.01 -0.06 0.04 2 6 0.00 0.08 0.00 0.02 0.00 -0.04 0.02 0.00 -0.03 3 6 0.01 0.01 0.02 -0.01 0.07 0.04 -0.01 0.06 0.04 4 6 0.01 -0.01 -0.02 -0.01 -0.07 -0.04 0.01 0.06 0.04 5 6 0.00 -0.08 0.00 0.02 0.00 0.04 -0.02 0.00 -0.03 6 6 -0.01 -0.01 0.02 -0.01 0.07 -0.04 0.01 -0.06 0.04 7 1 -0.03 -0.20 0.31 0.03 0.15 -0.33 0.02 0.15 -0.33 8 1 0.00 -0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 9 1 0.00 0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 10 1 0.05 0.28 0.03 -0.05 -0.31 -0.07 0.07 0.31 0.06 11 1 -0.03 0.20 -0.31 0.03 -0.15 0.33 -0.02 0.15 -0.33 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 -0.15 -0.33 0.02 -0.15 -0.33 14 1 -0.05 -0.28 0.03 -0.05 -0.31 0.07 -0.07 -0.31 0.06 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 0.15 0.33 -0.02 -0.15 -0.33 31 32 33 A A A Frequencies -- 1574.8597 1638.6024 3133.6540 Red. masses -- 1.8746 3.4677 1.0846 Frc consts -- 2.7393 5.4857 6.2748 IR Inten -- 0.1990 0.0000 8.7253 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.03 0.02 0.14 -0.04 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.01 0.00 0.06 3 6 -0.01 -0.09 -0.03 -0.02 0.14 0.04 0.00 0.01 0.00 4 6 0.01 -0.09 -0.03 -0.02 -0.14 -0.04 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.01 0.00 -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 0.00 -0.27 0.00 0.00 0.35 0.00 0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.12 0.00 0.67 10 1 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 0.02 11 1 0.05 0.05 -0.26 0.01 -0.01 -0.20 -0.02 -0.10 -0.06 12 1 -0.09 0.33 0.06 0.02 -0.29 -0.09 0.00 0.00 -0.02 13 1 0.05 0.05 0.26 -0.01 0.01 -0.20 -0.02 -0.10 0.06 14 1 0.09 0.33 -0.06 -0.02 -0.29 0.09 0.00 0.00 -0.02 15 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 0.02 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 -- 3136.9942 3147.4296 3151.5516 Red. masses -- 1.0857 1.0582 1.0613 Frc consts -- 6.2946 6.1764 6.2106 IR Inten -- 33.3174 0.0000 10.5798 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 2 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 4 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 5 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 9 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 10 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 11 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 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 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 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 -- 3156.5735 3162.3127 3225.7665 Red. masses -- 1.0552 1.0596 1.1166 Frc consts -- 6.1948 6.2430 6.8455 IR Inten -- 31.5315 5.2777 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 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 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 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 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 -0.10 0.00 0.00 0.00 10 1 0.00 0.02 -0.37 0.01 -0.02 0.36 0.00 -0.02 0.31 11 1 0.07 0.29 0.17 -0.06 -0.28 -0.17 0.08 0.33 0.19 12 1 0.00 0.02 -0.37 -0.01 -0.02 0.36 0.00 0.02 -0.31 13 1 0.07 0.29 -0.17 0.06 0.28 -0.17 -0.08 -0.33 0.19 14 1 0.00 0.02 0.37 -0.01 0.02 0.36 0.00 0.02 0.31 15 1 0.00 0.02 0.37 0.01 0.02 0.36 0.00 -0.02 -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 -- 3226.9020 3236.8983 3240.7032 Red. masses -- 1.1156 1.1149 1.1143 Frc consts -- 6.8445 6.8824 6.8952 IR Inten -- 1.1624 14.5314 48.3833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 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 0.02 0.00 -0.10 0.00 0.00 0.00 0.02 0.00 -0.10 9 1 0.02 0.00 0.10 0.00 0.00 0.00 -0.02 0.00 -0.10 10 1 0.00 -0.03 0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.07 -0.30 -0.17 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 1 0.00 -0.03 -0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 -- 406.25010 505.84804 791.27493 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21320 0.17122 0.10946 Rotational constants (GHZ): 4.44244 3.56775 2.28080 1 imaginary frequencies ignored. Zero-point vibrational energy 369468.3 (Joules/Mol) 88.30505 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.65 374.11 487.75 551.00 576.59 (Kelvin) 580.26 628.12 1074.76 1104.68 1127.89 1199.43 1243.52 1383.54 1412.17 1426.04 1457.74 1468.89 1492.86 1496.20 1553.84 1555.28 1848.53 1852.20 1862.23 1876.69 2082.74 2099.70 2220.32 2240.26 2265.87 2357.58 4508.62 4513.43 4528.44 4534.37 4541.60 4549.86 4641.15 4642.79 4657.17 4662.64 Zero-point correction= 0.140723 (Hartree/Particle) Thermal correction to Energy= 0.147067 Thermal correction to Enthalpy= 0.148011 Thermal correction to Gibbs Free Energy= 0.111299 Sum of electronic and zero-point Energies= -234.402356 Sum of electronic and thermal Energies= -234.396012 Sum of electronic and thermal Enthalpies= -234.395068 Sum of electronic and thermal Free Energies= -234.431780 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.286 24.530 77.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.508 18.568 11.549 Vibration 1 0.613 1.919 2.889 Vibration 2 0.668 1.746 1.662 Vibration 3 0.719 1.598 1.217 Vibration 4 0.752 1.507 1.027 Vibration 5 0.767 1.468 0.960 Vibration 6 0.769 1.463 0.951 Vibration 7 0.797 1.391 0.837 Q Log10(Q) Ln(Q) Total Bot 0.640010D-51 -51.193813 -117.878111 Total V=0 0.342104D+14 13.534158 31.163551 Vib (Bot) 0.151696D-63 -63.819027 -146.948741 Vib (Bot) 1 0.152106D+01 0.182147 0.419408 Vib (Bot) 2 0.746983D+00 -0.126689 -0.291713 Vib (Bot) 3 0.548077D+00 -0.261159 -0.601340 Vib (Bot) 4 0.471138D+00 -0.326852 -0.752604 Vib (Bot) 5 0.444510D+00 -0.352118 -0.810782 Vib (Bot) 6 0.440872D+00 -0.355687 -0.819001 Vib (Bot) 7 0.397063D+00 -0.401140 -0.923659 Vib (V=0) 0.810857D+01 0.908944 2.092921 Vib (V=0) 1 0.210113D+01 0.322454 0.742477 Vib (V=0) 2 0.139888D+01 0.145780 0.335671 Vib (V=0) 3 0.124188D+01 0.094080 0.216627 Vib (V=0) 4 0.118700D+01 0.074451 0.171430 Vib (V=0) 5 0.116902D+01 0.067822 0.156167 Vib (V=0) 6 0.116661D+01 0.066925 0.154102 Vib (V=0) 7 0.113848D+01 0.056326 0.129696 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144350D+06 5.159417 11.879996 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004386 0.000000942 -0.000002177 2 6 0.000007192 0.000000010 0.000007514 3 6 0.000004304 -0.000001010 -0.000002212 4 6 -0.000004306 -0.000001030 -0.000002215 5 6 -0.000007194 0.000000025 0.000007509 6 6 -0.000004381 0.000000929 -0.000002170 7 1 -0.000000165 -0.000006068 -0.000002909 8 1 -0.000001420 0.000000012 -0.000008690 9 1 0.000001419 0.000000013 -0.000008690 10 1 -0.000001492 -0.000000512 0.000005682 11 1 0.000000167 -0.000006064 -0.000002910 12 1 0.000001489 -0.000000510 0.000005683 13 1 -0.000000152 0.000006105 -0.000002930 14 1 0.000001502 0.000000526 0.000005720 15 1 -0.000001501 0.000000523 0.000005722 16 1 0.000000151 0.000006109 -0.000002927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008690 RMS 0.000004063 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008805 RMS 0.000003017 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 --- -0.03683 0.00226 0.00730 0.00806 0.01303 Eigenvalues --- 0.01450 0.02372 0.02475 0.02973 0.03104 Eigenvalues --- 0.03789 0.03891 0.04159 0.04859 0.05282 Eigenvalues --- 0.05338 0.05492 0.05497 0.05608 0.05877 Eigenvalues --- 0.06534 0.06993 0.07611 0.10542 0.10797 Eigenvalues --- 0.12087 0.13107 0.17797 0.34676 0.34922 Eigenvalues --- 0.35534 0.35672 0.35861 0.36062 0.36089 Eigenvalues --- 0.36130 0.36155 0.36373 0.37889 0.43300 Eigenvalues --- 0.43561 0.51518 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D34 D41 1 -0.57628 0.57628 0.11772 -0.11772 -0.11772 D6 D18 D33 D38 D5 1 0.11772 0.11544 -0.11544 -0.11544 0.11544 Angle between quadratic step and forces= 66.99 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005297 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 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R2 4.16949 0.00001 0.00000 0.00030 0.00030 4.16978 R3 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R4 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R5 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16948 0.00001 0.00000 0.00030 0.00030 4.16978 R8 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R9 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R10 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R11 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R12 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 R13 2.63289 0.00000 0.00000 -0.00001 -0.00001 2.63288 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05383 R16 2.05410 -0.00001 0.00000 -0.00002 -0.00002 2.05408 A1 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A2 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A3 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A4 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A5 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57971 A6 1.99720 0.00000 0.00000 0.00002 0.00002 1.99721 A7 2.13366 0.00000 0.00000 0.00000 0.00000 2.13366 A8 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A9 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A10 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A11 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A12 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A13 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A14 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57971 A15 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 A16 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A17 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57971 A18 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A19 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A20 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A21 1.99720 0.00000 0.00000 0.00002 0.00002 1.99722 A22 2.13366 0.00000 0.00000 0.00000 0.00000 2.13366 A23 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A24 2.04466 0.00000 0.00000 0.00001 0.00001 2.04467 A25 1.80632 0.00000 0.00000 -0.00002 -0.00002 1.80630 A26 1.57974 0.00000 0.00000 -0.00003 -0.00003 1.57971 A27 1.77915 0.00000 0.00000 0.00000 0.00000 1.77915 A28 2.07570 0.00000 0.00000 0.00001 0.00001 2.07571 A29 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A30 1.99720 0.00000 0.00000 0.00002 0.00002 1.99721 D1 1.12057 0.00000 0.00000 0.00005 0.00005 1.12062 D2 -1.64454 0.00000 0.00000 -0.00003 -0.00003 -1.64456 D3 3.08339 0.00000 0.00000 0.00003 0.00003 3.08342 D4 0.31829 0.00000 0.00000 -0.00005 -0.00005 0.31824 D5 -0.59386 0.00000 0.00000 0.00010 0.00010 -0.59376 D6 2.92422 0.00000 0.00000 0.00002 0.00002 2.92424 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09396 0.00000 0.00000 0.00000 0.00000 -2.09396 D9 2.17985 0.00000 0.00000 0.00000 0.00000 2.17985 D10 -2.17985 0.00000 0.00000 0.00000 0.00000 -2.17985 D11 2.00937 0.00000 0.00000 0.00001 0.00001 2.00938 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00937 0.00000 0.00000 -0.00001 -0.00001 -2.00938 D16 -1.12057 0.00000 0.00000 -0.00005 -0.00005 -1.12062 D17 -3.08339 0.00000 0.00000 -0.00003 -0.00003 -3.08342 D18 0.59386 0.00000 0.00000 -0.00010 -0.00010 0.59376 D19 1.64454 0.00000 0.00000 0.00003 0.00003 1.64456 D20 -0.31828 0.00000 0.00000 0.00004 0.00004 -0.31824 D21 -2.92422 0.00000 0.00000 -0.00002 -0.00002 -2.92424 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 D24 -2.17985 0.00000 0.00000 0.00000 0.00000 -2.17985 D25 2.17985 0.00000 0.00000 0.00000 0.00000 2.17985 D26 -2.00937 0.00000 0.00000 -0.00001 -0.00001 -2.00938 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09396 0.00000 0.00000 0.00000 0.00000 -2.09396 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00937 0.00000 0.00000 0.00001 0.00001 2.00938 D31 1.12057 0.00000 0.00000 0.00005 0.00005 1.12062 D32 -1.64454 0.00000 0.00000 -0.00003 -0.00003 -1.64456 D33 -0.59386 0.00000 0.00000 0.00010 0.00010 -0.59376 D34 2.92422 0.00000 0.00000 0.00002 0.00002 2.92424 D35 3.08339 0.00000 0.00000 0.00003 0.00003 3.08342 D36 0.31829 0.00000 0.00000 -0.00005 -0.00005 0.31824 D37 -1.12057 0.00000 0.00000 -0.00005 -0.00005 -1.12062 D38 0.59386 0.00000 0.00000 -0.00010 -0.00010 0.59376 D39 -3.08339 0.00000 0.00000 -0.00003 -0.00003 -3.08342 D40 1.64454 0.00000 0.00000 0.00003 0.00003 1.64456 D41 -2.92422 0.00000 0.00000 -0.00002 -0.00002 -2.92424 D42 -0.31829 0.00000 0.00000 0.00005 0.00005 -0.31824 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000149 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-2.769822D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2064 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2064 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4945 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7357 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9289 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9379 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5124 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4311 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.25 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1505 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1505 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4945 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7357 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9289 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9379 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5124 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4311 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4945 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5124 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9378 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9289 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7357 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4311 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.25 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1505 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1505 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4945 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5124 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9379 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9289 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7357 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4311 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.204 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.225 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6655 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2364 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0256 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5453 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9751 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8964 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8964 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1285 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9751 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1285 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.204 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6654 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0256 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.225 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2364 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5453 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9751 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8964 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8964 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1285 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9751 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1285 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.2041 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.225 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0256 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5453 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6655 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2364 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.204 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0256 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6655 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.225 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5453 -DE/DX = 0.0 ! ! 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THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 2 minutes 57.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 17:14:50 2016.