Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4432. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Dec-2013 ****************************************** %chk=H:\Comp lab - physical\Part 2\SB_DA_1_TS_guess.chk %nprocshared=2 Will use up to 2 processors via shared memory. Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------- TS optimization - butadiene/ethene DA reaction ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.32672 0.23524 0.61266 C -1.32672 0.23524 -0.61266 C -0.03962 -0.4681 -1.29743 C 1.71937 0.5702 -0.615 C 1.71937 0.5702 0.615 C -0.03962 -0.4681 1.29743 H -2.13471 0.68709 1.17325 H -2.13471 0.68709 -1.17325 H -0.04018 -0.45161 -2.3907 H 1.74926 1.60813 -0.96971 H 2.64369 0.09324 -0.96119 H 1.74926 1.60813 0.96971 H 2.64369 0.09324 0.96119 H -0.04018 -0.45161 2.3907 H -0.14082 -1.48445 0.93825 H -0.14082 -1.48445 -0.93825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2253 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.6187 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0823 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.6187 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0823 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1536 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0934 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0827 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.23 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0973 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0962 calculate D2E/DX2 analytically ! ! R12 R(5,6) 2.1536 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0973 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0962 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.0934 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.0827 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.0263 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.1969 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 123.7742 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.0263 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.1969 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 123.7742 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 107.8131 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 114.584 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 101.1407 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.0589 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 115.0753 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 110.2319 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 108.4746 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 112.0774 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 112.2622 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 108.8607 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 108.4095 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 106.6495 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 108.4746 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 108.8607 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 108.4095 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 112.0774 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 112.2622 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 106.6495 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 107.8131 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 114.584 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 101.1407 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 108.0589 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 115.0753 calculate D2E/DX2 analytically ! ! A30 A(14,6,15) 110.2319 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.4392 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.4392 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 58.846 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) 179.1816 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) -62.2836 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -120.5769 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,14) -0.2413 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,15) 118.2935 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -58.846 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -179.1816 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 62.2836 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 120.5769 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.2413 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -118.2935 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 54.842 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) -65.3775 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,11) 174.6142 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 179.2016 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) 58.9821 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,11) -61.0262 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -57.146 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -177.3655 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,11) 62.6261 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,12) -122.2016 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,13) 122.1527 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) 122.2016 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,13) -115.6457 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,6) -122.1527 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,12) 115.6457 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,13) 0.0 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -54.842 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,14) -179.2016 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,15) 57.146 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) 65.3775 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,14) -58.9821 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,15) 177.3655 calculate D2E/DX2 analytically ! ! D41 D(13,5,6,1) -174.6142 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,14) 61.0262 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,15) -62.6261 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 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 -1.326723 0.235239 0.612663 2 6 0 -1.326723 0.235239 -0.612663 3 6 0 -0.039624 -0.468101 -1.297433 4 6 0 1.719374 0.570204 -0.615000 5 6 0 1.719374 0.570204 0.615000 6 6 0 -0.039624 -0.468101 1.297433 7 1 0 -2.134712 0.687094 1.173250 8 1 0 -2.134712 0.687094 -1.173250 9 1 0 -0.040184 -0.451611 -2.390698 10 1 0 1.749255 1.608132 -0.969714 11 1 0 2.643688 0.093238 -0.961193 12 1 0 1.749255 1.608132 0.969714 13 1 0 2.643688 0.093238 0.961193 14 1 0 -0.040184 -0.451611 2.390698 15 1 0 -0.140823 -1.484446 0.938253 16 1 0 -0.140823 -1.484446 -0.938253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.225326 0.000000 3 C 2.408272 1.618709 0.000000 4 C 3.301222 3.064460 2.153570 0.000000 5 C 3.064460 3.301222 2.798133 1.230000 0.000000 6 C 1.618709 2.408272 2.594866 2.798133 2.153570 7 H 1.082255 2.011592 3.439207 4.250351 3.896060 8 H 2.011592 1.082255 2.395681 3.896060 4.250351 9 H 3.338731 2.299642 1.093390 2.700602 3.629652 10 H 3.721612 3.387324 2.760114 1.097274 1.894600 11 H 4.273330 3.988208 2.761942 1.096222 1.888448 12 H 3.387324 3.721612 3.556795 1.894600 1.097274 13 H 3.988208 4.273330 3.551993 1.888448 1.096222 14 H 2.299642 3.338731 3.688168 3.629652 2.700602 15 H 2.114163 2.601733 2.457944 3.177187 2.790415 16 H 2.601733 2.114163 1.082687 2.790415 3.177187 6 7 8 9 10 6 C 0.000000 7 H 2.395681 0.000000 8 H 3.439207 2.346500 0.000000 9 H 3.688168 4.287823 2.676915 0.000000 10 H 3.556795 4.530542 3.996866 3.076333 0.000000 11 H 3.551993 5.267031 4.819828 3.089258 1.759258 12 H 2.760114 3.996866 4.530542 4.328626 1.939429 13 H 2.761942 4.819828 5.267031 4.328418 2.612148 14 H 1.093390 2.676915 4.287823 4.781396 4.328626 15 H 1.082687 2.957432 3.626241 3.486946 4.095947 16 H 2.457944 3.626241 2.957432 1.785070 3.624559 11 12 13 14 15 11 H 0.000000 12 H 2.612148 0.000000 13 H 1.922386 1.759258 0.000000 14 H 4.328418 3.076333 3.089258 0.000000 15 H 3.721624 3.624559 3.200487 1.785070 0.000000 16 H 3.200487 4.095947 3.721624 3.486946 1.876506 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.876991 1.234762 0.612663 2 6 0 0.876991 1.234762 -0.612663 3 6 0 -0.382969 0.483888 -1.297433 4 6 0 -0.382969 -1.558697 -0.615000 5 6 0 -0.382969 -1.558697 0.615000 6 6 0 -0.382969 0.483888 1.297433 7 1 0 1.676835 1.700882 1.173250 8 1 0 1.676835 1.700882 -1.173250 9 1 0 -0.368484 0.475988 -2.390698 10 1 0 0.495667 -2.112038 -0.969714 11 1 0 -1.263570 -2.112226 -0.961193 12 1 0 0.495667 -2.112038 0.969714 13 1 0 -1.263570 -2.112226 0.961193 14 1 0 -0.368484 0.475988 2.390698 15 1 0 -1.206766 1.087675 0.938253 16 1 0 -1.206766 1.087675 -0.938253 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0640569 3.0592057 2.2761960 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.3561888370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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") The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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. Fock symm off for IB=2 I1= 1 I= 18 J= 9 Cut=1.00D-07 Err=1.59D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.333035534604 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 1.0156 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878718. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. LinEq1: Iter= 0 NonCon= 24 RMS=1.66D-02 Max=1.46D-01 NDo= 24 AX will form 27 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=2.30D-03 Max=2.53D-02 NDo= 27 LinEq1: Iter= 2 NonCon= 24 RMS=4.10D-04 Max=4.11D-03 NDo= 27 LinEq1: Iter= 3 NonCon= 24 RMS=5.94D-05 Max=5.27D-04 NDo= 27 LinEq1: Iter= 4 NonCon= 24 RMS=8.62D-06 Max=6.57D-05 NDo= 27 LinEq1: Iter= 5 NonCon= 24 RMS=1.38D-06 Max=8.11D-06 NDo= 27 LinEq1: Iter= 6 NonCon= 24 RMS=2.10D-07 Max=1.55D-06 NDo= 27 LinEq1: Iter= 7 NonCon= 7 RMS=3.27D-08 Max=1.89D-07 NDo= 27 LinEq1: Iter= 8 NonCon= 0 RMS=3.92D-09 Max=2.14D-08 NDo= 27 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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") Virtual (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 -- -1.36402 -1.28245 -1.00038 -0.94431 -0.76118 Alpha occ. eigenvalues -- -0.67713 -0.60518 -0.59830 -0.53580 -0.51781 Alpha occ. eigenvalues -- -0.47497 -0.46208 -0.43775 -0.41904 -0.39613 Alpha occ. eigenvalues -- -0.37632 -0.31998 Alpha virt. eigenvalues -- 0.01042 0.05098 0.09163 0.13186 0.13928 Alpha virt. eigenvalues -- 0.14548 0.16889 0.17985 0.18030 0.18275 Alpha virt. eigenvalues -- 0.18553 0.18707 0.18748 0.19831 0.21120 Alpha virt. eigenvalues -- 0.21616 0.22892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.175884 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.175884 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.123149 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148706 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148706 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.123149 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877279 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877279 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.917643 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.921707 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.925139 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.921707 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.925139 0.000000 0.000000 0.000000 14 H 0.000000 0.917643 0.000000 0.000000 15 H 0.000000 0.000000 0.910494 0.000000 16 H 0.000000 0.000000 0.000000 0.910494 Mulliken charges: 1 1 C -0.175884 2 C -0.175884 3 C -0.123149 4 C -0.148706 5 C -0.148706 6 C -0.123149 7 H 0.122721 8 H 0.122721 9 H 0.082357 10 H 0.078293 11 H 0.074861 12 H 0.078293 13 H 0.074861 14 H 0.082357 15 H 0.089506 16 H 0.089506 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053163 2 C -0.053163 3 C 0.048715 4 C 0.004449 5 C 0.004449 6 C 0.048715 APT charges: 1 1 C -0.175884 2 C -0.175884 3 C -0.123149 4 C -0.148706 5 C -0.148706 6 C -0.123149 7 H 0.122721 8 H 0.122721 9 H 0.082357 10 H 0.078293 11 H 0.074861 12 H 0.078293 13 H 0.074861 14 H 0.082357 15 H 0.089506 16 H 0.089506 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053163 2 C -0.053163 3 C 0.048715 4 C 0.004449 5 C 0.004449 6 C 0.048715 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1521 Y= -0.0971 Z= 0.0000 Tot= 0.1805 N-N= 1.403561888370D+02 E-N=-2.363752936070D+02 KE=-2.132530118608D+01 Symmetry A' KE=-1.330624917777D+01 Symmetry A" KE=-8.019052008311D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 29.631 7.756 60.059 0.000 0.000 48.087 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 0.079944585 -0.028811203 0.220614413 2 6 0.079944585 -0.028811203 -0.220614413 3 6 -0.040047879 0.072260936 0.019704116 4 6 -0.049989539 -0.030275403 -0.325660751 5 6 -0.049989539 -0.030275403 0.325660751 6 6 -0.040047879 0.072260936 -0.019704116 7 1 -0.000478656 0.001510037 0.021179340 8 1 -0.000478656 0.001510037 -0.021179340 9 1 0.007013467 0.011761416 -0.001109451 10 1 -0.019822286 0.009777616 -0.035606123 11 1 0.000024458 -0.022556198 -0.036683412 12 1 -0.019822286 0.009777616 0.035606123 13 1 0.000024458 -0.022556198 0.036683412 14 1 0.007013467 0.011761416 0.001109451 15 1 0.023355850 -0.013667200 -0.005875537 16 1 0.023355850 -0.013667200 0.005875537 ------------------------------------------------------------------- Cartesian Forces: Max 0.325660751 RMS 0.086021693 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.381405749 RMS 0.052281291 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03687 -0.00413 -0.00007 0.00888 0.01159 Eigenvalues --- 0.01675 0.01736 0.02287 0.02603 0.02625 Eigenvalues --- 0.03425 0.03612 0.03829 0.04137 0.04167 Eigenvalues --- 0.04839 0.04904 0.05311 0.05697 0.06706 Eigenvalues --- 0.06976 0.08152 0.09436 0.09992 0.10457 Eigenvalues --- 0.12061 0.13922 0.16214 0.22087 0.28229 Eigenvalues --- 0.34989 0.35317 0.35454 0.35639 0.38108 Eigenvalues --- 0.38267 0.38771 0.39016 0.39207 0.39356 Eigenvalues --- 1.12216 1.29560 Eigenvectors required to have negative eigenvalues: R6 R12 R4 R2 D33 1 0.66224 0.66224 -0.10457 -0.10457 0.09024 D31 D10 D16 D7 D13 1 -0.09024 0.07968 -0.07968 0.07322 -0.07322 RFO step: Lambda0=6.817220075D-02 Lambda=-2.32881142D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.281 Iteration 1 RMS(Cart)= 0.03745793 RMS(Int)= 0.00251004 Iteration 2 RMS(Cart)= 0.00343456 RMS(Int)= 0.00035735 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00035734 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035734 ClnCor: largest displacement from symmetrization is 1.82D-01 for atom 16. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31553 0.23387 0.00000 0.05190 0.05203 2.36756 R2 3.05892 -0.07840 0.00000 -0.08895 -0.08902 2.96990 R3 2.04517 0.01196 0.00000 0.00560 0.00560 2.05077 R4 3.05892 -0.07840 0.00000 -0.10304 -0.10285 2.95607 R5 2.04517 0.01196 0.00000 0.00611 0.00611 2.05128 R6 4.06966 -0.08300 0.00000 0.22342 0.22346 4.29312 R7 2.06621 0.00128 0.00000 -0.00148 -0.00148 2.06473 R8 2.04598 0.01260 0.00000 0.00625 0.00625 2.05224 R9 2.32436 0.38141 0.00000 0.05575 0.05561 2.37997 R10 2.07355 0.02022 0.00000 0.00123 0.00123 2.07478 R11 2.07156 0.02142 0.00000 0.00034 0.00034 2.07190 R12 4.06966 -0.08300 0.00000 0.01528 0.01516 4.08482 R13 2.07355 0.02022 0.00000 0.00332 0.00332 2.07687 R14 2.07156 0.02142 0.00000 0.00399 0.00399 2.07555 R15 2.06621 0.00128 0.00000 0.00170 0.00170 2.06791 R16 2.04598 0.01260 0.00000 0.00648 0.00648 2.05246 A1 2.00759 0.02274 0.00000 0.01904 0.01920 2.02679 A2 2.11528 0.00660 0.00000 -0.00435 -0.00444 2.11085 A3 2.16027 -0.02930 0.00000 -0.01474 -0.01483 2.14544 A4 2.00759 0.02274 0.00000 0.01534 0.01573 2.02332 A5 2.11528 0.00660 0.00000 -0.00574 -0.00594 2.10935 A6 2.16027 -0.02930 0.00000 -0.00959 -0.00978 2.15049 A7 1.88169 -0.02104 0.00000 -0.03249 -0.03228 1.84941 A8 1.99987 0.01295 0.00000 0.03161 0.03072 2.03059 A9 1.76524 0.01648 0.00000 0.03189 0.03109 1.79633 A10 1.88598 -0.00326 0.00000 -0.02303 -0.02280 1.86318 A11 2.00844 -0.00841 0.00000 -0.02538 -0.02518 1.98326 A12 1.92391 0.00400 0.00000 0.02020 0.01900 1.94291 A13 1.89324 -0.00456 0.00000 -0.02993 -0.03024 1.86300 A14 1.95612 -0.01914 0.00000 -0.02384 -0.02365 1.93248 A15 1.95935 -0.01988 0.00000 -0.01949 -0.01893 1.94041 A16 1.89998 0.01403 0.00000 0.02142 0.02071 1.92069 A17 1.89210 0.02976 0.00000 0.03359 0.03306 1.92516 A18 1.86138 0.00255 0.00000 0.02224 0.02121 1.88260 A19 1.89324 -0.00456 0.00000 0.01298 0.01272 1.90596 A20 1.89998 0.01403 0.00000 0.01729 0.01747 1.91744 A21 1.89210 0.02976 0.00000 0.01910 0.01934 1.91144 A22 1.95612 -0.01914 0.00000 -0.02907 -0.02913 1.92699 A23 1.95935 -0.01988 0.00000 -0.03443 -0.03460 1.92475 A24 1.86138 0.00255 0.00000 0.01682 0.01572 1.87711 A25 1.88169 -0.02104 0.00000 -0.00581 -0.00584 1.87586 A26 1.99987 0.01295 0.00000 0.00942 0.00932 2.00919 A27 1.76524 0.01648 0.00000 0.03263 0.03257 1.79780 A28 1.88598 -0.00326 0.00000 -0.01525 -0.01529 1.87069 A29 2.00844 -0.00841 0.00000 -0.02809 -0.02814 1.98030 A30 1.92391 0.00400 0.00000 0.00899 0.00829 1.93220 D1 0.00000 0.00000 0.00000 0.01706 0.01705 0.01705 D2 -3.13180 -0.00406 0.00000 0.01589 0.01590 -3.11591 D3 3.13180 0.00406 0.00000 0.01150 0.01146 -3.13993 D4 0.00000 0.00000 0.00000 0.01033 0.01030 0.01030 D5 1.02706 0.00648 0.00000 0.02961 0.02957 1.05663 D6 3.12731 -0.00449 0.00000 0.01206 0.01186 3.13917 D7 -1.08705 0.01678 0.00000 0.04777 0.04796 -1.03910 D8 -2.10446 0.00206 0.00000 0.03526 0.03522 -2.06924 D9 -0.00421 -0.00890 0.00000 0.01771 0.01750 0.01329 D10 2.06461 0.01236 0.00000 0.05342 0.05360 2.11821 D11 -1.02706 -0.00648 0.00000 0.00211 0.00205 -1.02500 D12 -3.12731 0.00449 0.00000 0.03450 0.03519 -3.09212 D13 1.08705 -0.01678 0.00000 -0.02465 -0.02525 1.06181 D14 2.10446 -0.00206 0.00000 0.00334 0.00327 2.10773 D15 0.00421 0.00890 0.00000 0.03573 0.03640 0.04061 D16 -2.06461 -0.01236 0.00000 -0.02342 -0.02404 -2.08865 D17 0.95717 -0.01168 0.00000 -0.03377 -0.03368 0.92349 D18 -1.14105 -0.01420 0.00000 -0.02574 -0.02585 -1.16690 D19 3.04759 0.01005 0.00000 -0.02384 -0.02376 3.02383 D20 3.12766 -0.01084 0.00000 -0.02937 -0.02914 3.09852 D21 1.02943 -0.01336 0.00000 -0.02133 -0.02131 1.00812 D22 -1.06511 0.01089 0.00000 -0.01944 -0.01922 -1.08433 D23 -0.99739 -0.01405 0.00000 -0.03871 -0.03870 -1.03608 D24 -3.09561 -0.01658 0.00000 -0.03067 -0.03087 -3.12648 D25 1.09303 0.00768 0.00000 -0.02878 -0.02878 1.06425 D26 0.00000 0.00000 0.00000 0.02891 0.02900 0.02900 D27 -2.13282 0.01760 0.00000 0.04587 0.04601 -2.08681 D28 2.13197 -0.00893 0.00000 0.00645 0.00635 2.13832 D29 2.13282 -0.01760 0.00000 -0.00550 -0.00583 2.12699 D30 0.00000 0.00000 0.00000 0.01146 0.01118 0.01118 D31 -2.01840 -0.02653 0.00000 -0.02796 -0.02848 -2.04688 D32 -2.13197 0.00893 0.00000 0.05035 0.05087 -2.08109 D33 2.01840 0.02653 0.00000 0.06730 0.06788 2.08628 D34 0.00000 0.00000 0.00000 0.02789 0.02822 0.02822 D35 -0.95717 0.01168 0.00000 -0.02656 -0.02647 -0.98365 D36 -3.12766 0.01084 0.00000 -0.02511 -0.02504 3.13049 D37 0.99739 0.01405 0.00000 -0.00524 -0.00537 0.99202 D38 1.14105 0.01420 0.00000 -0.01450 -0.01470 1.12635 D39 -1.02943 0.01336 0.00000 -0.01306 -0.01326 -1.04269 D40 3.09561 0.01658 0.00000 0.00681 0.00641 3.10202 D41 -3.04759 -0.01005 0.00000 -0.03762 -0.03724 -3.08483 D42 1.06511 -0.01089 0.00000 -0.03618 -0.03580 1.02931 D43 -1.09303 -0.00768 0.00000 -0.01631 -0.01613 -1.10917 Item Value Threshold Converged? Maximum Force 0.381406 0.000450 NO RMS Force 0.052281 0.000300 NO Maximum Displacement 0.143661 0.001800 NO RMS Displacement 0.039074 0.001200 NO Predicted change in Energy=-4.159312D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289434 0.223785 0.623890 2 6 0 -1.311037 0.219574 -0.628776 3 6 0 -0.108676 -0.493126 -1.331179 4 6 0 1.759483 0.586667 -0.620404 5 6 0 1.718376 0.592507 0.638338 6 6 0 -0.047763 -0.465535 1.296958 7 1 0 -2.083890 0.694328 1.194094 8 1 0 -2.120760 0.695176 -1.173238 9 1 0 -0.095744 -0.459282 -2.423186 10 1 0 1.781632 1.616265 -1.001029 11 1 0 2.666899 0.079587 -0.969067 12 1 0 1.704526 1.627883 1.006678 13 1 0 2.621431 0.111127 1.037215 14 1 0 -0.044497 -0.450324 2.391138 15 1 0 -0.104038 -1.485230 0.927230 16 1 0 -0.186002 -1.513905 -0.968661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.252859 0.000000 3 C 2.393835 1.564283 0.000000 4 C 3.312982 3.092398 2.271822 0.000000 5 C 3.030361 3.304845 2.897536 1.259427 0.000000 6 C 1.571601 2.402850 2.628988 2.837173 2.161592 7 H 1.085221 2.036063 3.418848 4.251531 3.844016 8 H 2.035432 1.085490 2.342113 3.920930 4.246330 9 H 3.343075 2.271054 1.092608 2.790323 3.710825 10 H 3.743101 3.413784 2.851630 1.097924 1.933806 11 H 4.267421 3.994918 2.857087 1.096403 1.935597 12 H 3.328936 3.708324 3.640324 1.932498 1.099031 13 H 3.934259 4.272188 3.664409 1.927899 1.098334 14 H 2.264390 3.342570 3.723116 3.660476 2.695835 15 H 2.101883 2.604680 2.466719 3.187577 2.778785 16 H 2.602566 2.094319 1.085996 2.884199 3.262833 6 7 8 9 10 6 C 0.000000 7 H 2.345565 0.000000 8 H 3.427308 2.367620 0.000000 9 H 3.720459 4.285821 2.644964 0.000000 10 H 3.600183 4.539911 4.013319 3.139262 0.000000 11 H 3.577907 5.256156 4.831389 3.168129 1.773724 12 H 2.745392 3.906244 4.500532 4.400136 2.009220 13 H 2.743101 4.743921 5.264560 4.436528 2.669296 14 H 1.094291 2.627217 4.281101 4.814606 4.371766 15 H 1.086115 2.956604 3.637762 3.503987 4.110134 16 H 2.500245 3.627091 2.943668 1.798894 3.697377 11 12 13 14 15 11 H 0.000000 12 H 2.688299 0.000000 13 H 2.007045 1.772624 0.000000 14 H 4.350110 3.048730 3.042286 0.000000 15 H 3.704415 3.601207 3.160480 1.793768 0.000000 16 H 3.267761 4.164960 3.813916 3.526965 1.897879 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [X(C6H10)] New FWG=C01 [X(C6H10)] 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 1.411238 0.672070 0.365634 2 6 0 1.469464 -0.579335 0.381470 3 6 0 0.431751 -1.323802 -0.521803 4 6 0 -1.616746 -0.662549 0.204542 5 6 0 -1.613724 0.596870 0.201223 6 6 0 0.290957 1.301355 -0.539297 7 1 0 2.093901 1.270013 0.960732 8 1 0 2.198499 -1.094992 0.998637 9 1 0 0.444665 -2.415399 -0.476634 10 1 0 -1.808319 -1.035783 1.219152 11 1 0 -2.410557 -1.042812 -0.449188 12 1 0 -1.792549 0.973375 1.218147 13 1 0 -2.429377 0.964102 -0.436108 14 1 0 0.253427 2.395002 -0.539043 15 1 0 0.536074 0.925738 -1.528476 16 1 0 0.676596 -0.966901 -1.517826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9389484 3.0467105 2.2463826 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8649414878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_DA_1_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.583577 0.578599 0.413890 0.391608 Ang= 108.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.291303316476 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 1.0137 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 0.073401567 -0.025465946 0.174490506 2 6 0.066788667 -0.028266959 -0.175463772 3 6 -0.037616720 0.064253230 0.020962622 4 6 -0.031519619 -0.024775348 -0.247819136 5 6 -0.047817106 -0.024203796 0.249022763 6 6 -0.038684695 0.064370721 -0.018921167 7 1 0.000471881 0.002650537 0.017185855 8 1 -0.000202460 0.002439141 -0.017251956 9 1 0.007344084 0.010754848 -0.000972064 10 1 -0.019409936 0.005749604 -0.030982600 11 1 -0.003360933 -0.021143714 -0.030338755 12 1 -0.020585022 0.005934695 0.029201447 13 1 -0.004170733 -0.020290616 0.030406400 14 1 0.007189701 0.010626346 0.001131003 15 1 0.024007934 -0.010924248 -0.005368890 16 1 0.024163389 -0.011708494 0.004717742 ------------------------------------------------------------------- Cartesian Forces: Max 0.249022763 RMS 0.067737560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.293715014 RMS 0.041621475 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.04162 -0.00210 -0.00007 0.00888 0.01164 Eigenvalues --- 0.01675 0.01744 0.02286 0.02602 0.02625 Eigenvalues --- 0.03423 0.03611 0.03822 0.04135 0.04200 Eigenvalues --- 0.04834 0.04898 0.05309 0.05735 0.06712 Eigenvalues --- 0.06974 0.08134 0.09448 0.09992 0.10453 Eigenvalues --- 0.12044 0.13920 0.16519 0.22080 0.28239 Eigenvalues --- 0.34989 0.35317 0.35455 0.35639 0.38107 Eigenvalues --- 0.38267 0.38769 0.39016 0.39207 0.39354 Eigenvalues --- 1.12229 1.28755 Eigenvectors required to have negative eigenvalues: R6 R12 D33 D31 R2 1 -0.67326 -0.65106 -0.09741 0.09483 0.09128 R4 D10 D16 D7 D13 1 0.08798 -0.08616 0.08269 -0.07842 0.07558 RFO step: Lambda0=5.580082438D-02 Lambda=-1.79791694D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.293 Iteration 1 RMS(Cart)= 0.03752703 RMS(Int)= 0.00176691 Iteration 2 RMS(Cart)= 0.00233356 RMS(Int)= 0.00045345 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00045344 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36756 0.18356 0.00000 0.04770 0.04789 2.41545 R2 2.96990 -0.07077 0.00000 -0.10849 -0.10830 2.86159 R3 2.05077 0.00983 0.00000 0.00636 0.00636 2.05713 R4 2.95607 -0.06808 0.00000 -0.09359 -0.09360 2.86247 R5 2.05128 0.00987 0.00000 0.00587 0.00587 2.05715 R6 4.29312 -0.07466 0.00000 0.01313 0.01303 4.30616 R7 2.06473 0.00139 0.00000 0.00196 0.00196 2.06669 R8 2.05224 0.01086 0.00000 0.00643 0.00643 2.05867 R9 2.37997 0.29372 0.00000 0.04374 0.04355 2.42352 R10 2.07478 0.01574 0.00000 0.00239 0.00239 2.07716 R11 2.07190 0.01665 0.00000 0.00299 0.00299 2.07489 R12 4.08482 -0.07675 0.00000 0.21455 0.21453 4.29935 R13 2.07687 0.01564 0.00000 0.00023 0.00023 2.07709 R14 2.07555 0.01651 0.00000 -0.00076 -0.00076 2.07480 R15 2.06791 0.00130 0.00000 -0.00119 -0.00119 2.06672 R16 2.05246 0.01084 0.00000 0.00625 0.00625 2.05870 A1 2.02679 0.01809 0.00000 0.01596 0.01634 2.04312 A2 2.11085 0.00556 0.00000 -0.00719 -0.00737 2.10347 A3 2.14544 -0.02361 0.00000 -0.00877 -0.00896 2.13648 A4 2.02332 0.01986 0.00000 0.01937 0.01956 2.04288 A5 2.10935 0.00468 0.00000 -0.00570 -0.00581 2.10354 A6 2.15049 -0.02451 0.00000 -0.01372 -0.01382 2.13666 A7 1.84941 -0.01787 0.00000 -0.00831 -0.00821 1.84121 A8 2.03059 0.01065 0.00000 0.01193 0.01171 2.04230 A9 1.79633 0.01575 0.00000 0.03856 0.03831 1.83464 A10 1.86318 -0.00365 0.00000 -0.01760 -0.01771 1.84547 A11 1.98326 -0.00916 0.00000 -0.03484 -0.03483 1.94843 A12 1.94291 0.00333 0.00000 0.00888 0.00780 1.95071 A13 1.86300 -0.00222 0.00000 0.01407 0.01380 1.87679 A14 1.93248 -0.01825 0.00000 -0.03321 -0.03327 1.89921 A15 1.94041 -0.01739 0.00000 -0.03902 -0.03919 1.90122 A16 1.92069 0.01154 0.00000 0.01855 0.01867 1.93936 A17 1.92516 0.02448 0.00000 0.02096 0.02121 1.94637 A18 1.88260 0.00228 0.00000 0.01880 0.01736 1.89995 A19 1.90596 -0.00359 0.00000 -0.02801 -0.02840 1.87757 A20 1.91744 0.01195 0.00000 0.02282 0.02197 1.93941 A21 1.91144 0.02596 0.00000 0.03545 0.03484 1.94628 A22 1.92699 -0.01707 0.00000 -0.02839 -0.02813 1.89886 A23 1.92475 -0.01863 0.00000 -0.02420 -0.02357 1.90117 A24 1.87711 0.00194 0.00000 0.02385 0.02251 1.89962 A25 1.87586 -0.01954 0.00000 -0.03304 -0.03281 1.84305 A26 2.00919 0.01207 0.00000 0.03329 0.03224 2.04143 A27 1.79780 0.01598 0.00000 0.03759 0.03655 1.83435 A28 1.87069 -0.00309 0.00000 -0.02596 -0.02570 1.84499 A29 1.98030 -0.00918 0.00000 -0.03204 -0.03176 1.94854 A30 1.93220 0.00338 0.00000 0.02002 0.01835 1.95055 D1 0.01705 -0.00026 0.00000 -0.01653 -0.01654 0.00051 D2 -3.11591 -0.00335 0.00000 -0.00985 -0.00985 -3.12576 D3 -3.13993 0.00287 0.00000 -0.01668 -0.01668 3.12658 D4 0.01030 -0.00022 0.00000 -0.00999 -0.00998 0.00032 D5 1.05663 0.00526 0.00000 -0.00164 -0.00158 1.05505 D6 3.13917 -0.00508 0.00000 -0.03739 -0.03819 3.10097 D7 -1.03910 0.01656 0.00000 0.03104 0.03183 -1.00726 D8 -2.06924 0.00177 0.00000 -0.00151 -0.00147 -2.07071 D9 0.01329 -0.00857 0.00000 -0.03726 -0.03808 -0.02478 D10 2.11821 0.01307 0.00000 0.03117 0.03195 2.15017 D11 -1.02500 -0.00584 0.00000 -0.02904 -0.02905 -1.05406 D12 -3.09212 0.00529 0.00000 -0.00791 -0.00765 -3.09977 D13 1.06181 -0.01652 0.00000 -0.05404 -0.05438 1.00742 D14 2.10773 -0.00250 0.00000 -0.03585 -0.03583 2.07189 D15 0.04061 0.00863 0.00000 -0.01472 -0.01443 0.02618 D16 -2.08865 -0.01318 0.00000 -0.06085 -0.06116 -2.14981 D17 0.92349 -0.00930 0.00000 0.02520 0.02506 0.94856 D18 -1.16690 -0.01162 0.00000 0.01293 0.01319 -1.15372 D19 3.02383 0.00909 0.00000 0.03705 0.03657 3.06040 D20 3.09852 -0.00881 0.00000 0.02485 0.02470 3.12322 D21 1.00812 -0.01112 0.00000 0.01259 0.01282 1.02094 D22 -1.08433 0.00959 0.00000 0.03670 0.03621 -1.04813 D23 -1.03608 -0.01312 0.00000 0.00100 0.00112 -1.03496 D24 -3.12648 -0.01544 0.00000 -0.01127 -0.01076 -3.13724 D25 1.06425 0.00528 0.00000 0.01285 0.01263 1.07688 D26 0.02900 0.00097 0.00000 -0.02961 -0.02971 -0.00071 D27 -2.08681 0.01682 0.00000 0.00888 0.00930 -2.07751 D28 2.13832 -0.00810 0.00000 -0.05482 -0.05542 2.08290 D29 2.12699 -0.01584 0.00000 -0.05077 -0.05098 2.07601 D30 0.01118 0.00001 0.00000 -0.01228 -0.01197 -0.00079 D31 -2.04688 -0.02491 0.00000 -0.07598 -0.07668 -2.12356 D32 -2.08109 0.00937 0.00000 -0.00299 -0.00286 -2.08395 D33 2.08628 0.02522 0.00000 0.03550 0.03615 2.12243 D34 0.02822 0.00029 0.00000 -0.02820 -0.02856 -0.00034 D35 -0.98365 0.01028 0.00000 0.03596 0.03591 -0.94774 D36 3.13049 0.00910 0.00000 0.03075 0.03058 -3.12211 D37 0.99202 0.01293 0.00000 0.04450 0.04449 1.03651 D38 1.12635 0.01205 0.00000 0.02839 0.02850 1.15485 D39 -1.04269 0.01087 0.00000 0.02318 0.02317 -1.01952 D40 3.10202 0.01470 0.00000 0.03693 0.03708 3.13910 D41 -3.08483 -0.00790 0.00000 0.02497 0.02492 -3.05991 D42 1.02931 -0.00908 0.00000 0.01976 0.01960 1.04891 D43 -1.10917 -0.00525 0.00000 0.03351 0.03351 -1.07566 Item Value Threshold Converged? Maximum Force 0.293715 0.000450 NO RMS Force 0.041621 0.000300 NO Maximum Displacement 0.139979 0.001800 NO RMS Displacement 0.038347 0.001200 NO Predicted change in Energy=-3.314723D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271481 0.207979 0.638628 2 6 0 -1.272107 0.207469 -0.639574 3 6 0 -0.117756 -0.490442 -1.328684 4 6 0 1.756144 0.608479 -0.640618 5 6 0 1.755431 0.607806 0.641855 6 6 0 -0.116595 -0.488494 1.327279 7 1 0 -2.066483 0.705128 1.191649 8 1 0 -2.067472 0.704418 -1.192278 9 1 0 -0.097438 -0.455886 -2.421594 10 1 0 1.731227 1.633749 -1.036107 11 1 0 2.638763 0.094151 -1.043141 12 1 0 1.730889 1.632627 1.038429 13 1 0 2.637416 0.092766 1.044712 14 1 0 -0.096880 -0.453402 2.420198 15 1 0 -0.140953 -1.512582 0.956489 16 1 0 -0.142200 -1.514270 -0.957243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.278202 0.000000 3 C 2.385202 1.514754 0.000000 4 C 3.311100 3.054687 2.278719 0.000000 5 C 3.053206 3.311844 2.932234 1.282473 0.000000 6 C 1.514290 2.384970 2.655964 2.929696 2.275118 7 H 1.088586 2.057201 3.402793 4.240168 3.862483 8 H 2.057249 1.088598 2.290783 3.864398 4.241222 9 H 3.344257 2.235058 1.093646 2.782179 3.734874 10 H 3.722071 3.348363 2.831347 1.099187 1.966901 11 H 4.258087 3.933269 2.832256 1.097986 1.970616 12 H 3.347191 3.723540 3.678060 1.966904 1.099150 13 H 3.931622 4.258445 3.682949 1.970517 1.097935 14 H 2.234077 3.343667 3.749122 3.732275 2.778438 15 H 2.083136 2.604900 2.503462 3.263224 2.862047 16 H 2.605421 2.083744 1.089399 2.865314 3.265168 6 7 8 9 10 6 C 0.000000 7 H 2.290239 0.000000 8 H 3.402518 2.383927 0.000000 9 H 3.749064 4.275584 2.595873 0.000000 10 H 3.674773 4.499760 3.913843 3.103251 0.000000 11 H 3.681081 5.244704 4.747980 3.112791 1.787186 12 H 2.827682 3.912003 4.501685 4.435812 2.074536 13 H 2.828831 4.745867 5.245400 4.449239 2.743286 14 H 1.093660 2.594390 4.274782 4.841793 4.432180 15 H 1.089420 2.946388 3.639198 3.539767 4.168321 16 H 2.504379 3.639551 2.946946 1.807347 3.664147 11 12 13 14 15 11 H 0.000000 12 H 2.743005 0.000000 13 H 2.087854 1.786898 0.000000 14 H 4.447276 3.098635 3.109121 0.000000 15 H 3.782450 3.660990 3.210025 1.807277 0.000000 16 H 3.213744 4.170627 3.783736 3.540424 1.913734 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 1.409193 0.641012 0.379924 2 6 0 1.411714 -0.637188 0.380449 3 6 0 0.413737 -1.328351 -0.525539 4 6 0 -1.637202 -0.642677 0.192836 5 6 0 -1.638187 0.639795 0.191406 6 6 0 0.408467 1.327608 -0.525729 7 1 0 2.093224 1.195453 1.020015 8 1 0 2.097702 -1.188469 1.021194 9 1 0 0.388711 -2.421277 -0.494752 10 1 0 -1.808956 -1.037694 1.204109 11 1 0 -2.404135 -1.046761 -0.481035 12 1 0 -1.811342 1.036839 1.201606 13 1 0 -2.405501 1.041091 -0.483613 14 1 0 0.380838 2.420510 -0.495846 15 1 0 0.629437 0.956422 -1.525844 16 1 0 0.633691 -0.957307 -1.525908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8343933 3.0448002 2.2242782 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5448403537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_DA_1_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 -0.005910 0.007486 0.014192 Ang= -1.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.257561899639 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0121 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 0.057037976 -0.023364313 0.142329989 2 6 0.057109958 -0.023716935 -0.142574638 3 6 -0.037530503 0.051585608 0.015478399 4 6 -0.025197991 -0.016070844 -0.182080819 5 6 -0.025502500 -0.016301405 0.182053267 6 6 -0.037293896 0.051342709 -0.015214962 7 1 0.000813263 0.004387821 0.013498687 8 1 0.000831221 0.004354361 -0.013506100 9 1 0.007482474 0.009540336 -0.000996338 10 1 -0.020521221 0.002359277 -0.025708986 11 1 -0.007341618 -0.019434194 -0.025318994 12 1 -0.020540584 0.002401204 0.025679490 13 1 -0.007316593 -0.019484880 0.025298615 14 1 0.007511607 0.009502102 0.001044546 15 1 0.025248130 -0.008565047 -0.004429899 16 1 0.025210276 -0.008535797 0.004447743 ------------------------------------------------------------------- Cartesian Forces: Max 0.182080819 RMS 0.052313481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.221314757 RMS 0.032837458 Search for a saddle point. Step number 3 out of a maximum of 99 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 --- -0.06529 -0.00054 -0.00007 0.00887 0.01172 Eigenvalues --- 0.01675 0.01760 0.02284 0.02599 0.02625 Eigenvalues --- 0.03418 0.03609 0.03799 0.04133 0.04276 Eigenvalues --- 0.04814 0.04853 0.05307 0.05838 0.06750 Eigenvalues --- 0.06969 0.07985 0.09502 0.09991 0.10446 Eigenvalues --- 0.12002 0.13915 0.17493 0.22058 0.28393 Eigenvalues --- 0.34989 0.35316 0.35459 0.35639 0.38104 Eigenvalues --- 0.38266 0.38766 0.39015 0.39206 0.39349 Eigenvalues --- 1.12210 1.27003 Eigenvectors required to have negative eigenvalues: R12 R6 D31 D33 D16 1 -0.67054 -0.63477 0.11936 -0.11266 0.10400 D10 D13 D7 D28 D14 1 -0.09832 0.09191 -0.08707 0.06648 0.05944 RFO step: Lambda0=2.925485576D-02 Lambda=-1.38705900D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.352 Iteration 1 RMS(Cart)= 0.04705875 RMS(Int)= 0.00141199 Iteration 2 RMS(Cart)= 0.00138276 RMS(Int)= 0.00069925 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00069925 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41545 0.14895 0.00000 0.05506 0.05535 2.47080 R2 2.86159 -0.05596 0.00000 -0.08896 -0.08851 2.77308 R3 2.05713 0.00827 0.00000 0.00653 0.00653 2.06366 R4 2.86247 -0.05634 0.00000 -0.07910 -0.07928 2.78319 R5 2.05715 0.00824 0.00000 0.00609 0.00609 2.06324 R6 4.30616 -0.06333 0.00000 -0.05948 -0.05970 4.24646 R7 2.06669 0.00144 0.00000 0.00253 0.00253 2.06922 R8 2.05867 0.00897 0.00000 0.00598 0.00598 2.06465 R9 2.42352 0.22131 0.00000 0.04132 0.04101 2.46453 R10 2.07716 0.01192 0.00000 0.00233 0.00233 2.07949 R11 2.07489 0.01248 0.00000 0.00264 0.00264 2.07754 R12 4.29935 -0.06337 0.00000 0.20024 0.20028 4.49963 R13 2.07709 0.01196 0.00000 -0.00006 -0.00006 2.07703 R14 2.07480 0.01255 0.00000 -0.00130 -0.00130 2.07349 R15 2.06672 0.00148 0.00000 -0.00122 -0.00122 2.06549 R16 2.05870 0.00899 0.00000 0.00540 0.00540 2.06410 A1 2.04312 0.01546 0.00000 0.01520 0.01599 2.05912 A2 2.10347 0.00347 0.00000 -0.00767 -0.00806 2.09541 A3 2.13648 -0.01891 0.00000 -0.00759 -0.00799 2.12849 A4 2.04288 0.01549 0.00000 0.01996 0.02015 2.06303 A5 2.10354 0.00348 0.00000 -0.00687 -0.00699 2.09655 A6 2.13666 -0.01894 0.00000 -0.01325 -0.01337 2.12329 A7 1.84121 -0.01708 0.00000 -0.01021 -0.01010 1.83110 A8 2.04230 0.00990 0.00000 0.00942 0.00918 2.05148 A9 1.83464 0.01556 0.00000 0.04580 0.04532 1.87997 A10 1.84547 -0.00313 0.00000 -0.01464 -0.01470 1.83077 A11 1.94843 -0.01020 0.00000 -0.04563 -0.04556 1.90287 A12 1.95071 0.00257 0.00000 0.00938 0.00803 1.95874 A13 1.87679 -0.00075 0.00000 0.02366 0.02309 1.89988 A14 1.89921 -0.01699 0.00000 -0.04433 -0.04430 1.85491 A15 1.90122 -0.01705 0.00000 -0.05232 -0.05273 1.84850 A16 1.93936 0.01004 0.00000 0.02386 0.02409 1.96345 A17 1.94637 0.02129 0.00000 0.02707 0.02760 1.97396 A18 1.89995 0.00186 0.00000 0.01820 0.01561 1.91557 A19 1.87757 -0.00080 0.00000 -0.02743 -0.02790 1.84967 A20 1.93941 0.01003 0.00000 0.02785 0.02666 1.96608 A21 1.94628 0.02132 0.00000 0.04208 0.04103 1.98731 A22 1.89886 -0.01693 0.00000 -0.03983 -0.03957 1.85928 A23 1.90117 -0.01708 0.00000 -0.03219 -0.03116 1.87001 A24 1.89962 0.00185 0.00000 0.02545 0.02314 1.92276 A25 1.84305 -0.01718 0.00000 -0.04449 -0.04413 1.79892 A26 2.04143 0.00998 0.00000 0.03264 0.03096 2.07239 A27 1.83435 0.01563 0.00000 0.04320 0.04152 1.87588 A28 1.84499 -0.00309 0.00000 -0.02219 -0.02179 1.82320 A29 1.94854 -0.01025 0.00000 -0.03969 -0.03919 1.90936 A30 1.95055 0.00254 0.00000 0.02247 0.02042 1.97097 D1 0.00051 -0.00003 0.00000 -0.02153 -0.02145 -0.02094 D2 -3.12576 -0.00178 0.00000 -0.01009 -0.01001 -3.13576 D3 3.12658 0.00173 0.00000 -0.02524 -0.02519 3.10139 D4 0.00032 -0.00002 0.00000 -0.01380 -0.01375 -0.01343 D5 1.05505 0.00429 0.00000 -0.00844 -0.00846 1.04659 D6 3.10097 -0.00616 0.00000 -0.04947 -0.05048 3.05050 D7 -1.00726 0.01653 0.00000 0.03691 0.03792 -0.96934 D8 -2.07071 0.00227 0.00000 -0.00467 -0.00465 -2.07536 D9 -0.02478 -0.00817 0.00000 -0.04569 -0.04667 -0.07145 D10 2.15017 0.01451 0.00000 0.04069 0.04173 2.19189 D11 -1.05406 -0.00434 0.00000 -0.03254 -0.03239 -1.08645 D12 -3.09977 0.00615 0.00000 -0.01217 -0.01186 -3.11163 D13 1.00742 -0.01652 0.00000 -0.06787 -0.06833 0.93910 D14 2.07189 -0.00234 0.00000 -0.04414 -0.04396 2.02794 D15 0.02618 0.00815 0.00000 -0.02378 -0.02342 0.00276 D16 -2.14981 -0.01451 0.00000 -0.07947 -0.07989 -2.22970 D17 0.94856 -0.00792 0.00000 0.03599 0.03578 0.98434 D18 -1.15372 -0.00989 0.00000 0.01876 0.01930 -1.13442 D19 3.06040 0.00746 0.00000 0.05245 0.05151 3.11191 D20 3.12322 -0.00714 0.00000 0.03376 0.03355 -3.12642 D21 1.02094 -0.00911 0.00000 0.01653 0.01706 1.03800 D22 -1.04813 0.00823 0.00000 0.05022 0.04928 -0.99885 D23 -1.03496 -0.01190 0.00000 0.00950 0.00963 -1.02533 D24 -3.13724 -0.01387 0.00000 -0.00773 -0.00686 3.13909 D25 1.07688 0.00347 0.00000 0.02596 0.02536 1.10224 D26 -0.00071 0.00004 0.00000 -0.03762 -0.03807 -0.03878 D27 -2.07751 0.01536 0.00000 0.01174 0.01219 -2.06533 D28 2.08290 -0.00889 0.00000 -0.06968 -0.07069 2.01221 D29 2.07601 -0.01532 0.00000 -0.06324 -0.06370 2.01230 D30 -0.00079 0.00000 0.00000 -0.01389 -0.01344 -0.01424 D31 -2.12356 -0.02425 0.00000 -0.09530 -0.09632 -2.21988 D32 -2.08395 0.00894 0.00000 -0.00433 -0.00431 -2.08826 D33 2.12243 0.02426 0.00000 0.04502 0.04595 2.16839 D34 -0.00034 0.00000 0.00000 -0.03639 -0.03692 -0.03726 D35 -0.94774 0.00796 0.00000 0.04364 0.04327 -0.90447 D36 -3.12211 0.00713 0.00000 0.04112 0.04078 -3.08133 D37 1.03651 0.01191 0.00000 0.05077 0.05080 1.08731 D38 1.15485 0.00991 0.00000 0.03848 0.03829 1.19313 D39 -1.01952 0.00908 0.00000 0.03596 0.03580 -0.98372 D40 3.13910 0.01386 0.00000 0.04561 0.04582 -3.09826 D41 -3.05991 -0.00740 0.00000 0.02772 0.02753 -3.03238 D42 1.04891 -0.00823 0.00000 0.02519 0.02505 1.07395 D43 -1.07566 -0.00345 0.00000 0.03485 0.03507 -1.04059 Item Value Threshold Converged? Maximum Force 0.221315 0.000450 NO RMS Force 0.032837 0.000300 NO Maximum Displacement 0.169095 0.001800 NO RMS Displacement 0.047020 0.001200 NO Predicted change in Energy=-3.527137D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252969 0.197420 0.655748 2 6 0 -1.223958 0.201478 -0.651416 3 6 0 -0.107084 -0.482675 -1.324969 4 6 0 1.732976 0.624273 -0.662821 5 6 0 1.785101 0.613765 0.640266 6 6 0 -0.183107 -0.512851 1.365904 7 1 0 -2.046451 0.727342 1.186900 8 1 0 -1.999532 0.723808 -1.215087 9 1 0 -0.077986 -0.448009 -2.419017 10 1 0 1.644979 1.641784 -1.072516 11 1 0 2.581500 0.106644 -1.132622 12 1 0 1.745414 1.623083 1.073577 13 1 0 2.642072 0.061431 1.045823 14 1 0 -0.145948 -0.452160 2.456597 15 1 0 -0.170003 -1.540581 0.996218 16 1 0 -0.064498 -1.505254 -0.942585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.307492 0.000000 3 C 2.387220 1.472802 0.000000 4 C 3.291913 2.987029 2.247130 0.000000 5 C 3.066504 3.300433 2.940186 1.304172 0.000000 6 C 1.467451 2.379752 2.692115 3.013328 2.381104 7 H 1.092042 2.081451 3.396288 4.209057 3.872015 8 H 2.081937 1.091819 2.247006 3.774456 4.216384 9 H 3.354302 2.204427 1.094984 2.741094 3.735997 10 H 3.670312 3.237686 2.765282 1.100419 2.002519 11 H 4.231980 3.836933 2.759126 1.099384 2.008621 12 H 3.346251 3.716683 3.690392 2.003211 1.099116 13 H 3.916885 4.224502 3.670772 2.015617 1.097246 14 H 2.211448 3.353967 3.781888 3.797345 2.857307 15 H 2.075905 2.619215 2.551672 3.325708 2.930928 16 H 2.620348 2.083760 1.092565 2.800725 3.227487 6 7 8 9 10 6 C 0.000000 7 H 2.245479 0.000000 8 H 3.389726 2.402448 0.000000 9 H 3.786936 4.273049 2.552439 0.000000 10 H 3.732324 4.423554 3.761047 3.024717 0.000000 11 H 3.777493 5.213768 4.623153 3.005880 1.799261 12 H 2.892553 3.897875 4.480100 4.451115 2.148524 13 H 2.900670 4.737677 5.205280 4.434339 2.824725 14 H 1.093012 2.572016 4.277842 4.876089 4.477350 15 H 1.092276 2.949728 3.655749 3.586922 4.207288 16 H 2.515561 3.667060 2.964343 1.815985 3.583719 11 12 13 14 15 11 H 0.000000 12 H 2.804629 0.000000 13 H 2.179756 1.800978 0.000000 14 H 4.542436 3.129956 3.166562 0.000000 15 H 3.849166 3.699132 3.236768 1.821523 0.000000 16 H 3.104131 4.138500 3.705912 3.559505 1.941993 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 1.417355 0.589752 0.391318 2 6 0 1.333842 -0.714928 0.372045 3 6 0 0.351716 -1.336239 -0.532690 4 6 0 -1.645299 -0.600005 0.188061 5 6 0 -1.640031 0.704151 0.184557 6 6 0 0.544004 1.348913 -0.511092 7 1 0 2.108407 1.083537 1.077743 8 1 0 1.963424 -1.314112 1.032859 9 1 0 0.270771 -2.428144 -0.519173 10 1 0 -1.782347 -1.017817 1.196809 11 1 0 -2.390144 -1.030167 -0.496640 12 1 0 -1.787660 1.130677 1.186724 13 1 0 -2.349742 1.149041 -0.524196 14 1 0 0.540669 2.439900 -0.444670 15 1 0 0.724015 0.984884 -1.525067 16 1 0 0.533084 -0.947659 -1.537583 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7223715 3.0780345 2.2184387 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.4059665900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_DA_1_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999722 -0.006577 0.004883 0.022101 Ang= -2.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.221757108007 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0104 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 0.042163865 -0.021572684 0.110710285 2 6 0.047293782 -0.020075821 -0.110156439 3 6 -0.040197264 0.037087463 0.010516532 4 6 -0.014205716 -0.006261974 -0.122300916 5 6 -0.005666505 -0.007742518 0.120365765 6 6 -0.038561462 0.037737636 -0.012527115 7 1 0.001857052 0.006133110 0.009790729 8 1 0.002028752 0.005921618 -0.009557413 9 1 0.007464475 0.008342139 -0.000821604 10 1 -0.020521067 -0.000684945 -0.019730561 11 1 -0.010537025 -0.017744213 -0.019722739 12 1 -0.020017817 -0.000832434 0.021874802 13 1 -0.009546888 -0.018070543 0.019978397 14 1 0.007202854 0.008053790 0.000865329 15 1 0.025995406 -0.005646465 -0.003825149 16 1 0.025247559 -0.004644160 0.004540097 ------------------------------------------------------------------- Cartesian Forces: Max 0.122300916 RMS 0.038312822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.153752850 RMS 0.024432652 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07975 -0.00011 0.00541 0.00886 0.01171 Eigenvalues --- 0.01672 0.01790 0.02279 0.02592 0.02622 Eigenvalues --- 0.03403 0.03604 0.03805 0.04125 0.04314 Eigenvalues --- 0.04769 0.04849 0.05300 0.05863 0.06720 Eigenvalues --- 0.06956 0.07906 0.09493 0.09988 0.10436 Eigenvalues --- 0.11899 0.13904 0.17668 0.22011 0.28202 Eigenvalues --- 0.34989 0.35316 0.35458 0.35635 0.38097 Eigenvalues --- 0.38264 0.38759 0.39013 0.39205 0.39345 Eigenvalues --- 1.12051 1.25911 Eigenvectors required to have negative eigenvalues: R12 R6 D31 D33 D16 1 -0.68487 -0.59391 0.13539 -0.11998 0.11819 D10 D13 D7 D28 D29 1 -0.10736 0.10452 -0.09741 0.07980 0.06768 RFO step: Lambda0=8.756311006D-03 Lambda=-1.04726480D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.06166206 RMS(Int)= 0.00221995 Iteration 2 RMS(Cart)= 0.00194754 RMS(Int)= 0.00116316 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00116315 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47080 0.11357 0.00000 0.06633 0.06715 2.53795 R2 2.77308 -0.04373 0.00000 -0.08936 -0.08904 2.68404 R3 2.06366 0.00639 0.00000 0.00693 0.00693 2.07060 R4 2.78319 -0.04593 0.00000 -0.10595 -0.10546 2.67773 R5 2.06324 0.00633 0.00000 0.00753 0.00753 2.07077 R6 4.24646 -0.04828 0.00000 0.10768 0.10774 4.35420 R7 2.06922 0.00128 0.00000 -0.00048 -0.00048 2.06874 R8 2.06465 0.00692 0.00000 0.00598 0.00598 2.07063 R9 2.46453 0.15375 0.00000 0.04264 0.04182 2.50635 R10 2.07949 0.00835 0.00000 -0.00063 -0.00063 2.07886 R11 2.07754 0.00865 0.00000 -0.00113 -0.00113 2.07640 R12 4.49963 -0.04773 0.00000 -0.08581 -0.08636 4.41327 R13 2.07703 0.00858 0.00000 0.00272 0.00272 2.07975 R14 2.07349 0.00902 0.00000 0.00218 0.00218 2.07568 R15 2.06549 0.00156 0.00000 0.00385 0.00385 2.06935 R16 2.06410 0.00692 0.00000 0.00713 0.00713 2.07124 A1 2.05912 0.01239 0.00000 0.02112 0.02125 2.08037 A2 2.09541 0.00173 0.00000 -0.00803 -0.00812 2.08729 A3 2.12849 -0.01411 0.00000 -0.01328 -0.01336 2.11513 A4 2.06303 0.01095 0.00000 0.01766 0.01797 2.08100 A5 2.09655 0.00239 0.00000 -0.01163 -0.01180 2.08474 A6 2.12329 -0.01332 0.00000 -0.00637 -0.00658 2.11671 A7 1.83110 -0.01489 0.00000 -0.06599 -0.06565 1.76545 A8 2.05148 0.00869 0.00000 0.03419 0.03130 2.08277 A9 1.87997 0.01433 0.00000 0.05936 0.05607 1.93604 A10 1.83077 -0.00316 0.00000 -0.02883 -0.02858 1.80219 A11 1.90287 -0.01082 0.00000 -0.04186 -0.04016 1.86271 A12 1.95874 0.00201 0.00000 0.02558 0.02241 1.98114 A13 1.89988 -0.00032 0.00000 -0.00063 -0.00139 1.89849 A14 1.85491 -0.01501 0.00000 -0.06602 -0.06548 1.78943 A15 1.84850 -0.01602 0.00000 -0.05636 -0.05569 1.79281 A16 1.96345 0.00861 0.00000 0.03732 0.03593 1.99938 A17 1.97396 0.01791 0.00000 0.04622 0.04564 2.01960 A18 1.91557 0.00111 0.00000 0.02570 0.02083 1.93640 A19 1.84967 0.00119 0.00000 0.00498 0.00326 1.85293 A20 1.96608 0.00833 0.00000 0.02616 0.02564 1.99172 A21 1.98731 0.01647 0.00000 0.03830 0.03843 2.02575 A22 1.85928 -0.01622 0.00000 -0.04662 -0.04591 1.81337 A23 1.87001 -0.01510 0.00000 -0.05533 -0.05466 1.81536 A24 1.92276 0.00145 0.00000 0.02031 0.01680 1.93956 A25 1.79892 -0.01395 0.00000 -0.00529 -0.00498 1.79394 A26 2.07239 0.00733 0.00000 0.01416 0.01383 2.08621 A27 1.87588 0.01448 0.00000 0.06043 0.05929 1.93517 A28 1.82320 -0.00311 0.00000 -0.01126 -0.01146 1.81173 A29 1.90936 -0.01104 0.00000 -0.08115 -0.08088 1.82847 A30 1.97097 0.00179 0.00000 0.00603 0.00309 1.97405 D1 -0.02094 0.00006 0.00000 -0.00173 -0.00204 -0.02298 D2 -3.13576 -0.00050 0.00000 0.01227 0.01174 -3.12402 D3 3.10139 0.00067 0.00000 -0.01266 -0.01269 3.08870 D4 -0.01343 0.00012 0.00000 0.00134 0.00108 -0.01235 D5 1.04659 0.00370 0.00000 0.03170 0.03164 1.07823 D6 3.05050 -0.00638 0.00000 0.02108 0.02072 3.07122 D7 -0.96934 0.01662 0.00000 0.10079 0.10183 -0.86751 D8 -2.07536 0.00288 0.00000 0.04277 0.04241 -2.03295 D9 -0.07145 -0.00719 0.00000 0.03215 0.03148 -0.03997 D10 2.19189 0.01581 0.00000 0.11186 0.11259 2.30449 D11 -1.08645 -0.00319 0.00000 0.01062 0.01023 -1.07622 D12 -3.11163 0.00657 0.00000 0.07485 0.07598 -3.03565 D13 0.93910 -0.01630 0.00000 -0.04242 -0.04451 0.89458 D14 2.02794 -0.00237 0.00000 -0.00368 -0.00388 2.02405 D15 0.00276 0.00739 0.00000 0.06054 0.06187 0.06463 D16 -2.22970 -0.01548 0.00000 -0.05672 -0.05862 -2.28832 D17 0.98434 -0.00624 0.00000 0.05060 0.05007 1.03441 D18 -1.13442 -0.00765 0.00000 0.04466 0.04511 -1.08931 D19 3.11191 0.00562 0.00000 0.07260 0.07154 -3.09974 D20 -3.12642 -0.00536 0.00000 0.04204 0.04217 -3.08425 D21 1.03800 -0.00677 0.00000 0.03611 0.03721 1.07521 D22 -0.99885 0.00649 0.00000 0.06404 0.06364 -0.93521 D23 -1.02533 -0.01028 0.00000 0.03470 0.03404 -0.99129 D24 3.13909 -0.01169 0.00000 0.02876 0.02908 -3.11501 D25 1.10224 0.00157 0.00000 0.05670 0.05551 1.15775 D26 -0.03878 -0.00071 0.00000 -0.06270 -0.06248 -0.10126 D27 -2.06533 0.01372 0.00000 -0.02331 -0.02238 -2.08770 D28 2.01221 -0.00933 0.00000 -0.10610 -0.10654 1.90567 D29 2.01230 -0.01432 0.00000 -0.12242 -0.12339 1.88892 D30 -0.01424 0.00011 0.00000 -0.08302 -0.08328 -0.09752 D31 -2.21988 -0.02294 0.00000 -0.16582 -0.16745 -2.38734 D32 -2.08826 0.00859 0.00000 -0.02014 -0.01929 -2.10755 D33 2.16839 0.02302 0.00000 0.01926 0.02081 2.18920 D34 -0.03726 -0.00002 0.00000 -0.06354 -0.06336 -0.10062 D35 -0.90447 0.00534 0.00000 0.05938 0.05994 -0.84454 D36 -3.08133 0.00510 0.00000 0.05107 0.05190 -3.02943 D37 1.08731 0.01043 0.00000 0.09209 0.09198 1.17930 D38 1.19313 0.00742 0.00000 0.06873 0.06829 1.26142 D39 -0.98372 0.00719 0.00000 0.06042 0.06025 -0.92347 D40 -3.09826 0.01252 0.00000 0.10144 0.10033 -2.99793 D41 -3.03238 -0.00664 0.00000 0.04107 0.04199 -2.99038 D42 1.07395 -0.00687 0.00000 0.03275 0.03396 1.10791 D43 -1.04059 -0.00154 0.00000 0.07378 0.07404 -0.96655 Item Value Threshold Converged? Maximum Force 0.153753 0.000450 NO RMS Force 0.024433 0.000300 NO Maximum Displacement 0.234645 0.001800 NO RMS Displacement 0.061600 0.001200 NO Predicted change in Energy=-4.125404D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.192961 0.210966 0.655143 2 6 0 -1.184053 0.177732 -0.687441 3 6 0 -0.148792 -0.522154 -1.355474 4 6 0 1.706630 0.649733 -0.653221 5 6 0 1.772574 0.591628 0.670166 6 6 0 -0.180103 -0.480066 1.372038 7 1 0 -1.961770 0.791688 1.176946 8 1 0 -1.953831 0.723097 -1.244944 9 1 0 -0.082015 -0.467536 -2.446800 10 1 0 1.520811 1.655630 -1.057985 11 1 0 2.524819 0.153830 -1.193569 12 1 0 1.728362 1.573095 1.166142 13 1 0 2.579516 -0.026404 1.086541 14 1 0 -0.142867 -0.402365 2.463694 15 1 0 -0.078985 -1.509798 1.010437 16 1 0 -0.046828 -1.539578 -0.961673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343024 0.000000 3 C 2.381246 1.416994 0.000000 4 C 3.211224 2.929164 2.304141 0.000000 5 C 2.989904 3.279642 3.005890 1.326302 0.000000 6 C 1.420332 2.383708 2.728016 2.989629 2.335402 7 H 1.095712 2.111332 3.380269 4.102051 3.773881 8 H 2.109865 1.095806 2.195685 3.708705 4.191781 9 H 3.364017 2.173983 1.094730 2.768477 3.778466 10 H 3.519435 3.104476 2.760220 1.100087 2.044992 11 H 4.152455 3.743323 2.762492 1.098785 2.056950 12 H 3.263532 3.723569 3.777872 2.040380 1.100557 13 H 3.804475 4.165709 3.694978 2.060549 1.098401 14 H 2.179387 3.369010 3.821050 3.773951 2.806007 15 H 2.080434 2.636611 2.564731 3.258796 2.821355 16 H 2.644261 2.077892 1.095731 2.821850 3.242708 6 7 8 9 10 6 C 0.000000 7 H 2.197671 0.000000 8 H 3.382648 2.422873 0.000000 9 H 3.820117 4.272078 2.523045 0.000000 10 H 3.655040 4.227254 3.602458 3.000948 0.000000 11 H 3.781635 5.114262 4.514976 2.958423 1.811579 12 H 2.810712 3.771974 4.482675 4.527139 2.235314 13 H 2.811194 4.615271 5.152553 4.445541 2.923882 14 H 1.095051 2.527824 4.277879 4.911303 4.405154 15 H 1.096051 2.978161 3.686137 3.610928 4.105806 16 H 2.566424 3.698039 2.972642 1.831970 3.560354 11 12 13 14 15 11 H 0.000000 12 H 2.866512 0.000000 13 H 2.287876 1.813614 0.000000 14 H 4.560862 3.014561 3.073965 0.000000 15 H 3.795403 3.577006 3.045303 1.828235 0.000000 16 H 3.087842 4.167448 3.658218 3.610486 1.972596 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 1.316051 0.683475 0.391735 2 6 0 1.341860 -0.658965 0.361695 3 6 0 0.488952 -1.347570 -0.536215 4 6 0 -1.583827 -0.685349 0.221489 5 6 0 -1.663422 0.636447 0.146672 6 6 0 0.454735 1.379953 -0.497308 7 1 0 1.936219 1.220481 1.118097 8 1 0 1.992525 -1.200971 1.057148 9 1 0 0.434718 -2.440109 -0.493184 10 1 0 -1.603218 -1.087305 1.245329 11 1 0 -2.269560 -1.242018 -0.432131 12 1 0 -1.834718 1.132121 1.114241 13 1 0 -2.332398 1.036666 -0.627137 14 1 0 0.379703 2.470511 -0.432572 15 1 0 0.577669 1.017497 -1.524361 16 1 0 0.592968 -0.954820 -1.553838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6022700 3.1961234 2.2500887 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.7098462367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_DA_1_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999511 0.005922 0.002835 -0.030566 Ang= 3.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.180466007492 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0085 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 0.024729148 -0.012599479 0.076086810 2 6 0.023624580 -0.012112857 -0.072128448 3 6 -0.032237298 0.016912896 0.000430414 4 6 0.001989532 0.005866060 -0.065933859 5 6 0.007502396 -0.002375735 0.063468139 6 6 -0.033595622 0.017446765 -0.003357762 7 1 0.002912260 0.007257254 0.005207211 8 1 0.002970791 0.007436025 -0.005646936 9 1 0.006557161 0.005943021 -0.000923790 10 1 -0.018101898 -0.003072536 -0.013838576 11 1 -0.012473634 -0.016567891 -0.014281300 12 1 -0.019766920 -0.003937769 0.016680696 13 1 -0.011216598 -0.014945396 0.013184400 14 1 0.006965984 0.006910950 0.000426643 15 1 0.024885876 -0.001193366 -0.003305044 16 1 0.025254242 -0.000967943 0.003931402 ------------------------------------------------------------------- Cartesian Forces: Max 0.076086810 RMS 0.024034830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089970279 RMS 0.015996150 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08622 0.00176 0.00508 0.00896 0.01168 Eigenvalues --- 0.01663 0.01804 0.02268 0.02585 0.02613 Eigenvalues --- 0.03369 0.03594 0.03723 0.04112 0.04321 Eigenvalues --- 0.04640 0.04726 0.05289 0.05745 0.06670 Eigenvalues --- 0.06934 0.07598 0.09535 0.09989 0.10429 Eigenvalues --- 0.11698 0.13898 0.18557 0.21950 0.28277 Eigenvalues --- 0.34989 0.35316 0.35459 0.35632 0.38092 Eigenvalues --- 0.38261 0.38748 0.39010 0.39204 0.39346 Eigenvalues --- 1.11955 1.25190 Eigenvectors required to have negative eigenvalues: R12 R6 D31 D16 D10 1 0.64520 0.60235 -0.16365 -0.12844 0.12784 D33 D7 D13 D28 D29 1 0.12773 0.11589 -0.11441 -0.09681 -0.08803 RFO step: Lambda0=5.277876546D-04 Lambda=-6.98694327D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.06738340 RMS(Int)= 0.00226956 Iteration 2 RMS(Cart)= 0.00181801 RMS(Int)= 0.00147908 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00147908 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00147908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53795 0.07852 0.00000 0.06245 0.06290 2.60085 R2 2.68404 -0.02419 0.00000 -0.06668 -0.06651 2.61753 R3 2.07060 0.00428 0.00000 0.00627 0.00627 2.07687 R4 2.67773 -0.02089 0.00000 -0.04664 -0.04635 2.63138 R5 2.07077 0.00449 0.00000 0.00571 0.00571 2.07649 R6 4.35420 -0.03087 0.00000 -0.08816 -0.08827 4.26592 R7 2.06874 0.00162 0.00000 0.00159 0.00159 2.07033 R8 2.07063 0.00466 0.00000 0.00364 0.00364 2.07428 R9 2.50635 0.08997 0.00000 0.03493 0.03448 2.54083 R10 2.07886 0.00534 0.00000 0.00068 0.00068 2.07954 R11 2.07640 0.00521 0.00000 -0.00161 -0.00161 2.07479 R12 4.41327 -0.03114 0.00000 -0.10666 -0.10684 4.30643 R13 2.07975 0.00480 0.00000 -0.00129 -0.00129 2.07846 R14 2.07568 0.00517 0.00000 -0.00023 -0.00023 2.07545 R15 2.06935 0.00115 0.00000 0.00130 0.00130 2.07065 R16 2.07124 0.00451 0.00000 0.00414 0.00414 2.07538 A1 2.08037 0.00806 0.00000 0.01922 0.01888 2.09925 A2 2.08729 0.00004 0.00000 -0.01206 -0.01199 2.07530 A3 2.11513 -0.00812 0.00000 -0.00779 -0.00774 2.10739 A4 2.08100 0.00667 0.00000 0.01342 0.01324 2.09424 A5 2.08474 0.00087 0.00000 -0.00693 -0.00692 2.07782 A6 2.11671 -0.00757 0.00000 -0.00720 -0.00720 2.10951 A7 1.76545 -0.01222 0.00000 -0.03796 -0.03712 1.72833 A8 2.08277 0.00619 0.00000 0.02046 0.01853 2.10131 A9 1.93604 0.01242 0.00000 0.06722 0.06350 1.99954 A10 1.80219 -0.00222 0.00000 -0.01567 -0.01561 1.78658 A11 1.86271 -0.01110 0.00000 -0.08451 -0.08306 1.77965 A12 1.98114 0.00067 0.00000 0.01551 0.01141 1.99256 A13 1.89849 0.00196 0.00000 0.00748 0.00765 1.90614 A14 1.78943 -0.01241 0.00000 -0.06176 -0.06149 1.72794 A15 1.79281 -0.01507 0.00000 -0.07618 -0.07562 1.71720 A16 1.99938 0.00566 0.00000 0.02843 0.02685 2.02623 A17 2.01960 0.01338 0.00000 0.04985 0.04875 2.06835 A18 1.93640 0.00062 0.00000 0.02380 0.01826 1.95466 A19 1.85293 0.00274 0.00000 0.01795 0.01796 1.87090 A20 1.99172 0.00739 0.00000 0.03860 0.03739 2.02910 A21 2.02575 0.01111 0.00000 0.03773 0.03714 2.06289 A22 1.81337 -0.01543 0.00000 -0.08096 -0.08070 1.73268 A23 1.81536 -0.01243 0.00000 -0.06573 -0.06566 1.74970 A24 1.93956 0.00106 0.00000 0.02447 0.01837 1.95792 A25 1.79394 -0.01067 0.00000 -0.03255 -0.03177 1.76217 A26 2.08621 0.00524 0.00000 0.01951 0.01759 2.10380 A27 1.93517 0.01279 0.00000 0.07106 0.06746 2.00262 A28 1.81173 -0.00264 0.00000 -0.01988 -0.01982 1.79191 A29 1.82847 -0.01196 0.00000 -0.08841 -0.08696 1.74152 A30 1.97405 0.00110 0.00000 0.01505 0.01057 1.98462 D1 -0.02298 -0.00011 0.00000 0.00264 0.00262 -0.02036 D2 -3.12402 0.00067 0.00000 0.02274 0.02251 -3.10151 D3 3.08870 -0.00111 0.00000 -0.02102 -0.02079 3.06790 D4 -0.01235 -0.00033 0.00000 -0.00092 -0.00090 -0.01325 D5 1.07823 0.00116 0.00000 -0.00006 -0.00034 1.07789 D6 3.07122 -0.00723 0.00000 -0.03872 -0.03956 3.03166 D7 -0.86751 0.01509 0.00000 0.08903 0.09099 -0.77652 D8 -2.03295 0.00203 0.00000 0.02406 0.02357 -2.00938 D9 -0.03997 -0.00636 0.00000 -0.01460 -0.01565 -0.05561 D10 2.30449 0.01596 0.00000 0.11314 0.11491 2.41940 D11 -1.07622 -0.00199 0.00000 -0.00281 -0.00259 -1.07881 D12 -3.03565 0.00641 0.00000 0.03350 0.03430 -3.00135 D13 0.89458 -0.01600 0.00000 -0.09237 -0.09430 0.80029 D14 2.02405 -0.00257 0.00000 -0.02328 -0.02283 2.00123 D15 0.06463 0.00583 0.00000 0.01303 0.01406 0.07869 D16 -2.28832 -0.01658 0.00000 -0.11284 -0.11454 -2.40286 D17 1.03441 -0.00434 0.00000 -0.00714 -0.00713 1.02728 D18 -1.08931 -0.00514 0.00000 -0.01040 -0.00907 -1.09839 D19 -3.09974 0.00388 0.00000 0.01246 0.01178 -3.08795 D20 -3.08425 -0.00350 0.00000 -0.00666 -0.00732 -3.09156 D21 1.07521 -0.00431 0.00000 -0.00993 -0.00926 1.06595 D22 -0.93521 0.00471 0.00000 0.01293 0.01160 -0.92362 D23 -0.99129 -0.00875 0.00000 -0.03420 -0.03468 -1.02597 D24 -3.11501 -0.00956 0.00000 -0.03747 -0.03663 3.13155 D25 1.15775 -0.00053 0.00000 -0.01461 -0.01577 1.14198 D26 -0.10126 -0.00150 0.00000 -0.00441 -0.00442 -0.10568 D27 -2.08770 0.01168 0.00000 0.06264 0.06346 -2.02424 D28 1.90567 -0.00899 0.00000 -0.05318 -0.05375 1.85192 D29 1.88892 -0.01237 0.00000 -0.05980 -0.06064 1.82828 D30 -0.09752 0.00082 0.00000 0.00724 0.00724 -0.09028 D31 -2.38734 -0.01985 0.00000 -0.10858 -0.10997 -2.49730 D32 -2.10755 0.00814 0.00000 0.05666 0.05734 -2.05021 D33 2.18920 0.02132 0.00000 0.12371 0.12523 2.31442 D34 -0.10062 0.00065 0.00000 0.00789 0.00802 -0.09260 D35 -0.84454 0.00256 0.00000 0.00515 0.00522 -0.83932 D36 -3.02943 0.00277 0.00000 0.00717 0.00788 -3.02155 D37 1.17930 0.00779 0.00000 0.03666 0.03695 1.21624 D38 1.26142 0.00476 0.00000 0.01818 0.01667 1.27809 D39 -0.92347 0.00497 0.00000 0.02020 0.01933 -0.90413 D40 -2.99793 0.00999 0.00000 0.04969 0.04840 -2.94953 D41 -2.99038 -0.00524 0.00000 -0.01356 -0.01238 -3.00276 D42 1.10791 -0.00502 0.00000 -0.01154 -0.00971 1.09820 D43 -0.96655 0.00000 0.00000 0.01795 0.01935 -0.94720 Item Value Threshold Converged? Maximum Force 0.089970 0.000450 NO RMS Force 0.015996 0.000300 NO Maximum Displacement 0.223821 0.001800 NO RMS Displacement 0.067468 0.001200 NO Predicted change in Energy=-3.655832D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140487 0.216915 0.673489 2 6 0 -1.135841 0.186128 -0.702470 3 6 0 -0.144137 -0.518861 -1.379576 4 6 0 1.660594 0.633019 -0.663963 5 6 0 1.720664 0.572455 0.677880 6 6 0 -0.175679 -0.471098 1.390698 7 1 0 -1.888896 0.835393 1.188500 8 1 0 -1.887438 0.769900 -1.251777 9 1 0 -0.054776 -0.441917 -2.468785 10 1 0 1.418566 1.616734 -1.093742 11 1 0 2.427877 0.107042 -1.247130 12 1 0 1.609921 1.526687 1.213506 13 1 0 2.482596 -0.073388 1.134574 14 1 0 -0.112073 -0.367622 2.479685 15 1 0 0.025306 -1.489237 1.031347 16 1 0 0.054308 -1.522651 -0.982233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376311 0.000000 3 C 2.397740 1.392465 0.000000 4 C 3.131769 2.832180 2.257429 0.000000 5 C 2.883160 3.195971 2.983552 1.344551 0.000000 6 C 1.385137 2.394830 2.770866 2.968603 2.278866 7 H 1.099030 2.136447 3.387212 4.008922 3.654968 8 H 2.137844 1.098829 2.171712 3.598999 4.096456 9 H 3.389205 2.164027 1.095574 2.712077 3.752684 10 H 3.410477 2.953764 2.661674 1.100447 2.078563 11 H 4.053896 3.605967 2.650388 1.097934 2.102956 12 H 3.093843 3.606559 3.739661 2.079928 1.099872 13 H 3.663824 4.066345 3.663213 2.099865 1.098282 14 H 2.159089 3.388341 3.862357 3.745151 2.736635 15 H 2.097162 2.676047 2.604398 3.170522 2.692536 16 H 2.682357 2.101107 1.097659 2.707095 3.149950 6 7 8 9 10 6 C 0.000000 7 H 2.164004 0.000000 8 H 3.384209 2.441156 0.000000 9 H 3.861487 4.286170 2.511624 0.000000 10 H 3.615675 4.093706 3.416396 2.880889 0.000000 11 H 3.751119 5.009723 4.365930 2.820880 1.822472 12 H 2.685314 3.566544 4.345326 4.495095 2.316920 13 H 2.700037 4.465281 5.050049 4.422473 2.992334 14 H 1.095740 2.504297 4.285987 4.949360 4.364620 15 H 1.098242 3.015422 3.738307 3.654342 4.013008 16 H 2.605660 3.748132 3.016425 1.841120 3.424817 11 12 13 14 15 11 H 0.000000 12 H 2.956209 0.000000 13 H 2.389156 1.824290 0.000000 14 H 4.534954 2.856026 2.937381 0.000000 15 H 3.675856 3.411742 2.837879 1.837003 0.000000 16 H 2.891350 4.066899 3.532396 3.653307 2.014066 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 1.263902 0.710513 0.371555 2 6 0 1.302867 -0.665037 0.347545 3 6 0 0.488102 -1.369143 -0.535265 4 6 0 -1.526820 -0.704159 0.235366 5 6 0 -1.610305 0.635523 0.157256 6 6 0 0.434197 1.400928 -0.496501 7 1 0 1.861660 1.245872 1.122517 8 1 0 1.939554 -1.193489 1.070589 9 1 0 0.415032 -2.460433 -0.471794 10 1 0 -1.471505 -1.127369 1.249671 11 1 0 -2.159424 -1.308199 -0.428266 12 1 0 -1.704138 1.173719 1.111855 13 1 0 -2.242385 1.071130 -0.628202 14 1 0 0.321848 2.487703 -0.413172 15 1 0 0.447364 1.036458 -1.532419 16 1 0 0.480334 -0.977142 -1.560512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4868021 3.4129496 2.3212191 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4664796536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_DA_1_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.001068 -0.004930 -0.003387 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.143972794306 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0067 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 0.003917159 -0.002278877 0.032022386 2 6 0.009710434 -0.006395693 -0.035063211 3 6 -0.020998135 0.006359233 -0.001368672 4 6 0.006814833 0.007407055 -0.035144925 5 6 0.009835408 0.000846899 0.033236140 6 6 -0.014636325 0.001231767 0.004979862 7 1 0.003050022 0.006223145 0.001939166 8 1 0.003521254 0.006239727 -0.002254751 9 1 0.004178651 0.004137209 -0.000557366 10 1 -0.013566217 -0.003734032 -0.008898751 11 1 -0.010602670 -0.013156512 -0.007894106 12 1 -0.015735385 -0.004354084 0.010461946 13 1 -0.009876403 -0.011281559 0.007572450 14 1 0.004838144 0.004807021 0.000582390 15 1 0.019652824 0.001795854 -0.002455023 16 1 0.019896406 0.002152845 0.002842463 ------------------------------------------------------------------- Cartesian Forces: Max 0.035144925 RMS 0.012869639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049186975 RMS 0.009263566 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08620 0.00154 0.00513 0.00895 0.01182 Eigenvalues --- 0.01669 0.01806 0.02254 0.02568 0.02609 Eigenvalues --- 0.03241 0.03340 0.03581 0.04069 0.04253 Eigenvalues --- 0.04426 0.04605 0.05274 0.05569 0.06588 Eigenvalues --- 0.06898 0.07285 0.09578 0.09993 0.10441 Eigenvalues --- 0.11401 0.13996 0.19383 0.21919 0.28281 Eigenvalues --- 0.34989 0.35315 0.35459 0.35628 0.38084 Eigenvalues --- 0.38257 0.38735 0.39005 0.39205 0.39345 Eigenvalues --- 1.11702 1.24406 Eigenvectors required to have negative eigenvalues: R12 R6 D31 D33 D16 1 -0.64758 -0.60243 0.16870 -0.13130 0.12897 D10 D7 D13 D28 D29 1 -0.12807 -0.11951 0.11795 0.09898 0.09081 RFO step: Lambda0=1.276769174D-04 Lambda=-4.35283001D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.06664996 RMS(Int)= 0.00236990 Iteration 2 RMS(Cart)= 0.00187173 RMS(Int)= 0.00140990 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00140990 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00140990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60085 0.03927 0.00000 0.03887 0.03904 2.63989 R2 2.61753 -0.00071 0.00000 0.05429 0.05442 2.67195 R3 2.07687 0.00233 0.00000 0.00091 0.00091 2.07778 R4 2.63138 -0.00797 0.00000 -0.01112 -0.01108 2.62030 R5 2.07649 0.00203 0.00000 0.00326 0.00326 2.07974 R6 4.26592 -0.01977 0.00000 -0.09419 -0.09426 4.17166 R7 2.07033 0.00119 0.00000 0.00125 0.00125 2.07158 R8 2.07428 0.00266 0.00000 0.00066 0.00066 2.07493 R9 2.54083 0.04919 0.00000 0.03038 0.03021 2.57104 R10 2.07954 0.00312 0.00000 -0.00067 -0.00067 2.07888 R11 2.07479 0.00309 0.00000 -0.00115 -0.00115 2.07364 R12 4.30643 -0.02066 0.00000 -0.13261 -0.13265 4.17379 R13 2.07846 0.00290 0.00000 -0.00111 -0.00111 2.07735 R14 2.07545 0.00293 0.00000 -0.00111 -0.00111 2.07434 R15 2.07065 0.00131 0.00000 -0.00012 -0.00012 2.07052 R16 2.07538 0.00274 0.00000 -0.00146 -0.00146 2.07391 A1 2.09925 0.00354 0.00000 -0.00142 -0.00187 2.09737 A2 2.07530 -0.00036 0.00000 0.00320 0.00323 2.07853 A3 2.10739 -0.00324 0.00000 -0.00319 -0.00316 2.10423 A4 2.09424 0.00393 0.00000 0.01233 0.01183 2.10607 A5 2.07782 -0.00023 0.00000 -0.00635 -0.00625 2.07158 A6 2.10951 -0.00376 0.00000 -0.00741 -0.00731 2.10219 A7 1.72833 -0.00581 0.00000 -0.01401 -0.01337 1.71497 A8 2.10131 0.00272 0.00000 0.00848 0.00695 2.10825 A9 1.99954 0.00804 0.00000 0.06102 0.05781 2.05735 A10 1.78658 -0.00188 0.00000 -0.01384 -0.01375 1.77283 A11 1.77965 -0.00971 0.00000 -0.10409 -0.10290 1.67675 A12 1.99256 0.00020 0.00000 0.01240 0.00811 2.00067 A13 1.90614 0.00152 0.00000 0.00556 0.00587 1.91202 A14 1.72794 -0.00938 0.00000 -0.06427 -0.06375 1.66419 A15 1.71720 -0.01004 0.00000 -0.07412 -0.07350 1.64370 A16 2.02623 0.00409 0.00000 0.02882 0.02696 2.05319 A17 2.06835 0.00771 0.00000 0.03636 0.03469 2.10304 A18 1.95466 -0.00005 0.00000 0.02446 0.01908 1.97374 A19 1.87090 0.00232 0.00000 0.02538 0.02564 1.89654 A20 2.02910 0.00457 0.00000 0.03256 0.03133 2.06043 A21 2.06289 0.00712 0.00000 0.03212 0.03112 2.09401 A22 1.73268 -0.01073 0.00000 -0.08202 -0.08176 1.65091 A23 1.74970 -0.00961 0.00000 -0.07833 -0.07803 1.67166 A24 1.95792 0.00016 0.00000 0.02546 0.01878 1.97670 A25 1.76217 -0.00644 0.00000 -0.01708 -0.01653 1.74563 A26 2.10380 0.00301 0.00000 0.00397 0.00262 2.10642 A27 2.00262 0.00819 0.00000 0.05179 0.04873 2.05135 A28 1.79191 -0.00177 0.00000 -0.00977 -0.00968 1.78223 A29 1.74152 -0.00981 0.00000 -0.09639 -0.09542 1.64610 A30 1.98462 0.00018 0.00000 0.02093 0.01772 2.00234 D1 -0.02036 0.00000 0.00000 0.00227 0.00227 -0.01809 D2 -3.10151 0.00117 0.00000 0.02924 0.02920 -3.07231 D3 3.06790 -0.00139 0.00000 -0.02777 -0.02778 3.04013 D4 -0.01325 -0.00021 0.00000 -0.00080 -0.00084 -0.01409 D5 1.07789 -0.00006 0.00000 -0.01199 -0.01247 1.06542 D6 3.03166 -0.00552 0.00000 -0.03457 -0.03503 2.99662 D7 -0.77652 0.01193 0.00000 0.09073 0.09194 -0.68457 D8 -2.00938 0.00125 0.00000 0.01841 0.01782 -1.99156 D9 -0.05561 -0.00420 0.00000 -0.00417 -0.00474 -0.06036 D10 2.41940 0.01325 0.00000 0.12113 0.12224 2.54163 D11 -1.07881 -0.00063 0.00000 0.00979 0.01033 -1.06848 D12 -3.00135 0.00459 0.00000 0.03300 0.03363 -2.96772 D13 0.80029 -0.01230 0.00000 -0.09757 -0.09898 0.70131 D14 2.00123 -0.00170 0.00000 -0.01763 -0.01703 1.98420 D15 0.07869 0.00352 0.00000 0.00559 0.00627 0.08496 D16 -2.40286 -0.01337 0.00000 -0.12498 -0.12634 -2.52920 D17 1.02728 -0.00200 0.00000 -0.00065 -0.00053 1.02675 D18 -1.09839 -0.00247 0.00000 -0.00287 -0.00154 -1.09993 D19 -3.08795 0.00216 0.00000 0.00434 0.00382 -3.08413 D20 -3.09156 -0.00186 0.00000 -0.00141 -0.00234 -3.09391 D21 1.06595 -0.00233 0.00000 -0.00363 -0.00336 1.06259 D22 -0.92362 0.00230 0.00000 0.00359 0.00201 -0.92161 D23 -1.02597 -0.00585 0.00000 -0.03076 -0.03084 -1.05681 D24 3.13155 -0.00632 0.00000 -0.03298 -0.03185 3.09970 D25 1.14198 -0.00169 0.00000 -0.02576 -0.02649 1.11549 D26 -0.10568 -0.00009 0.00000 -0.00212 -0.00221 -0.10789 D27 -2.02424 0.00926 0.00000 0.06568 0.06621 -1.95803 D28 1.85192 -0.00665 0.00000 -0.06534 -0.06588 1.78604 D29 1.82828 -0.00850 0.00000 -0.06244 -0.06313 1.76515 D30 -0.09028 0.00084 0.00000 0.00537 0.00529 -0.08499 D31 -2.49730 -0.01506 0.00000 -0.12565 -0.12680 -2.62410 D32 -2.05021 0.00714 0.00000 0.06744 0.06804 -1.98216 D33 2.31442 0.01649 0.00000 0.13524 0.13646 2.45088 D34 -0.09260 0.00058 0.00000 0.00422 0.00437 -0.08823 D35 -0.83932 0.00176 0.00000 0.01051 0.01025 -0.82907 D36 -3.02155 0.00179 0.00000 0.01701 0.01761 -3.00394 D37 1.21624 0.00549 0.00000 0.03052 0.03080 1.24704 D38 1.27809 0.00277 0.00000 0.01853 0.01649 1.29459 D39 -0.90413 0.00281 0.00000 0.02503 0.02385 -0.88028 D40 -2.94953 0.00651 0.00000 0.03854 0.03705 -2.91248 D41 -3.00276 -0.00253 0.00000 0.00214 0.00333 -2.99943 D42 1.09820 -0.00249 0.00000 0.00865 0.01069 1.10888 D43 -0.94720 0.00121 0.00000 0.02216 0.02388 -0.92332 Item Value Threshold Converged? Maximum Force 0.049187 0.000450 NO RMS Force 0.009264 0.000300 NO Maximum Displacement 0.244536 0.001800 NO RMS Displacement 0.066767 0.001200 NO Predicted change in Energy=-2.334289D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.127122 0.236570 0.678168 2 6 0 -1.116121 0.197334 -0.718205 3 6 0 -0.134891 -0.507943 -1.398237 4 6 0 1.622472 0.613896 -0.672685 5 6 0 1.678033 0.544711 0.684954 6 6 0 -0.145615 -0.463945 1.416498 7 1 0 -1.857317 0.880513 1.189127 8 1 0 -1.850259 0.804099 -1.269649 9 1 0 -0.024790 -0.410684 -2.484583 10 1 0 1.325321 1.572561 -1.123093 11 1 0 2.335902 0.051906 -1.288564 12 1 0 1.503991 1.467040 1.257179 13 1 0 2.385391 -0.139802 1.170775 14 1 0 -0.061881 -0.332288 2.501005 15 1 0 0.154709 -1.453744 1.049703 16 1 0 0.172680 -1.480728 -0.992393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396968 0.000000 3 C 2.418735 1.386603 0.000000 4 C 3.086657 2.770467 2.207549 0.000000 5 C 2.822037 3.145921 2.955411 1.360536 0.000000 6 C 1.413933 2.436417 2.815099 2.941523 2.208673 7 H 1.099512 2.157319 3.404264 3.955549 3.586873 8 H 2.153836 1.100551 2.163441 3.528797 4.041856 9 H 3.411315 2.163511 1.096234 2.654470 3.722680 10 H 3.323235 2.831223 2.556642 1.100094 2.109483 11 H 3.986813 3.501846 2.535800 1.097325 2.137854 12 H 2.961768 3.518421 3.692929 2.113355 1.099284 13 H 3.566801 3.992805 3.617619 2.132709 1.097695 14 H 2.186566 3.428591 3.903879 3.715457 2.663545 15 H 2.153669 2.732502 2.640231 3.065304 2.539169 16 H 2.725687 2.133559 1.098007 2.567403 3.030178 6 7 8 9 10 6 C 0.000000 7 H 2.188422 0.000000 8 H 3.424782 2.459974 0.000000 9 H 3.903315 4.303661 2.506811 0.000000 10 H 3.572189 3.994306 3.270523 2.758571 0.000000 11 H 3.706938 4.940510 4.253246 2.686507 1.833316 12 H 2.544658 3.412776 4.251511 4.456883 2.389300 13 H 2.563482 4.363709 4.978689 4.386797 3.052502 14 H 1.095674 2.532884 4.325217 4.986342 4.322831 15 H 1.097468 3.084874 3.807512 3.689359 3.905112 16 H 2.633992 3.802023 3.064243 1.846786 3.266227 11 12 13 14 15 11 H 0.000000 12 H 3.029107 0.000000 13 H 2.467296 1.834741 0.000000 14 H 4.500867 2.690100 2.792079 0.000000 15 H 3.534414 3.224064 2.591727 1.846849 0.000000 16 H 2.667624 3.939835 3.372457 3.684801 2.042353 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 1.230326 0.758673 0.353905 2 6 0 1.313838 -0.635284 0.316073 3 6 0 0.510259 -1.368905 -0.543421 4 6 0 -1.453154 -0.763937 0.264225 5 6 0 -1.581428 0.588162 0.184031 6 6 0 0.336571 1.440549 -0.503682 7 1 0 1.807930 1.308466 1.110892 8 1 0 1.968328 -1.145224 1.039133 9 1 0 0.453799 -2.460804 -0.464048 10 1 0 -1.294200 -1.203305 1.260165 11 1 0 -2.021494 -1.418112 -0.408951 12 1 0 -1.601688 1.162060 1.121397 13 1 0 -2.192344 1.034953 -0.611013 14 1 0 0.163878 2.516555 -0.390146 15 1 0 0.231082 1.064403 -1.529265 16 1 0 0.346236 -0.974539 -1.554950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3847052 3.5855552 2.3684373 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9203036715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_DA_1_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 -0.000968 -0.012606 -0.017976 Ang= -2.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.123232644371 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0058 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 0.023960770 -0.020136190 0.021071932 2 6 0.005218942 -0.004949195 -0.004112635 3 6 -0.009767755 0.004973189 0.002044965 4 6 0.003197739 0.004398589 -0.019179878 5 6 0.003650345 -0.000183869 0.018473497 6 6 -0.028222800 0.019129175 -0.018022782 7 1 0.003681803 0.002666336 0.000693423 8 1 0.003037710 0.003923956 -0.000482670 9 1 0.001419536 0.002355726 -0.000411674 10 1 -0.007679796 -0.002444968 -0.004597129 11 1 -0.006515826 -0.008699303 -0.003032853 12 1 -0.009475330 -0.002768131 0.005193797 13 1 -0.005743969 -0.006941777 0.002931938 14 1 0.001338979 0.003376250 -0.000565565 15 1 0.010210748 0.002607037 -0.001662699 16 1 0.011688904 0.002693173 0.001658333 ------------------------------------------------------------------- Cartesian Forces: Max 0.028222800 RMS 0.009801410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034715275 RMS 0.005914874 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08573 0.00194 0.00471 0.00894 0.01172 Eigenvalues --- 0.01614 0.01707 0.02231 0.02570 0.02616 Eigenvalues --- 0.03220 0.03316 0.03564 0.04034 0.04093 Eigenvalues --- 0.04368 0.04841 0.05262 0.05348 0.06473 Eigenvalues --- 0.06876 0.07309 0.09486 0.10028 0.10467 Eigenvalues --- 0.11051 0.14908 0.19354 0.22973 0.29551 Eigenvalues --- 0.34990 0.35317 0.35460 0.35629 0.38083 Eigenvalues --- 0.38251 0.38723 0.39001 0.39231 0.39454 Eigenvalues --- 1.11696 1.24590 Eigenvectors required to have negative eigenvalues: R12 R6 D31 D33 D16 1 0.66891 0.61233 -0.15442 0.11648 -0.11236 D10 D7 D13 D28 D29 1 0.11207 0.11083 -0.10824 -0.09040 -0.08489 RFO step: Lambda0=6.079517307D-04 Lambda=-2.93156541D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.687 Iteration 1 RMS(Cart)= 0.05806169 RMS(Int)= 0.00233749 Iteration 2 RMS(Cart)= 0.00191276 RMS(Int)= 0.00114872 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00114872 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63989 0.00612 0.00000 0.03178 0.03207 2.67196 R2 2.67195 -0.03472 0.00000 -0.17460 -0.17471 2.49724 R3 2.07778 -0.00056 0.00000 0.00528 0.00528 2.08306 R4 2.62030 -0.00689 0.00000 0.00732 0.00774 2.62804 R5 2.07974 0.00038 0.00000 -0.00164 -0.00164 2.07810 R6 4.17166 -0.01494 0.00000 -0.06561 -0.06580 4.10586 R7 2.07158 0.00076 0.00000 0.00092 0.00092 2.07250 R8 2.07493 0.00150 0.00000 0.00080 0.00080 2.07573 R9 2.57104 0.02187 0.00000 0.01937 0.01910 2.59014 R10 2.07888 0.00183 0.00000 -0.00028 -0.00028 2.07860 R11 2.07364 0.00192 0.00000 -0.00020 -0.00020 2.07344 R12 4.17379 -0.01445 0.00000 -0.05607 -0.05610 4.11769 R13 2.07735 0.00188 0.00000 -0.00050 -0.00050 2.07684 R14 2.07434 0.00193 0.00000 0.00012 0.00012 2.07446 R15 2.07052 -0.00005 0.00000 0.00486 0.00486 2.07538 R16 2.07391 0.00100 0.00000 0.00604 0.00604 2.07995 A1 2.09737 0.00429 0.00000 0.03336 0.03279 2.13016 A2 2.07853 -0.00061 0.00000 -0.02857 -0.02851 2.05002 A3 2.10423 -0.00369 0.00000 -0.00749 -0.00752 2.09671 A4 2.10607 0.00094 0.00000 -0.00651 -0.00650 2.09957 A5 2.07158 0.00025 0.00000 0.00001 -0.00026 2.07131 A6 2.10219 -0.00120 0.00000 0.00393 0.00370 2.10589 A7 1.71497 -0.00259 0.00000 0.00036 0.00097 1.71594 A8 2.10825 0.00232 0.00000 0.00995 0.00899 2.11724 A9 2.05735 0.00233 0.00000 0.03241 0.03029 2.08764 A10 1.77283 -0.00176 0.00000 -0.00108 -0.00104 1.77180 A11 1.67675 -0.00479 0.00000 -0.10042 -0.10007 1.57667 A12 2.00067 -0.00007 0.00000 0.00717 0.00480 2.00547 A13 1.91202 -0.00299 0.00000 -0.01004 -0.01032 1.90170 A14 1.66419 -0.00237 0.00000 -0.04132 -0.04093 1.62326 A15 1.64370 -0.00498 0.00000 -0.06330 -0.06243 1.58127 A16 2.05319 0.00120 0.00000 0.01484 0.01320 2.06639 A17 2.10304 0.00497 0.00000 0.02277 0.02069 2.12372 A18 1.97374 -0.00040 0.00000 0.02814 0.02481 1.99855 A19 1.89654 -0.00106 0.00000 0.01766 0.01753 1.91407 A20 2.06043 0.00273 0.00000 0.02478 0.02321 2.08364 A21 2.09401 0.00310 0.00000 0.02148 0.02044 2.11445 A22 1.65091 -0.00603 0.00000 -0.07382 -0.07303 1.57788 A23 1.67166 -0.00303 0.00000 -0.06843 -0.06802 1.60365 A24 1.97670 -0.00031 0.00000 0.02257 0.01729 1.99399 A25 1.74563 0.00142 0.00000 0.00847 0.00903 1.75467 A26 2.10642 -0.00038 0.00000 0.00927 0.00813 2.11455 A27 2.05135 0.00337 0.00000 0.06384 0.06144 2.11279 A28 1.78223 -0.00293 0.00000 -0.02271 -0.02266 1.75957 A29 1.64610 -0.00593 0.00000 -0.10795 -0.10671 1.53938 A30 2.00234 0.00080 0.00000 -0.01148 -0.01624 1.98609 D1 -0.01809 -0.00026 0.00000 0.00274 0.00290 -0.01519 D2 -3.07231 -0.00009 0.00000 0.03614 0.03613 -3.03618 D3 3.04013 -0.00054 0.00000 -0.03447 -0.03402 3.00611 D4 -0.01409 -0.00037 0.00000 -0.00107 -0.00079 -0.01488 D5 1.06542 0.00133 0.00000 -0.01983 -0.02013 1.04529 D6 2.99662 -0.00145 0.00000 -0.03809 -0.03844 2.95819 D7 -0.68457 0.00649 0.00000 0.08320 0.08430 -0.60027 D8 -1.99156 0.00146 0.00000 0.01891 0.01869 -1.97287 D9 -0.06036 -0.00132 0.00000 0.00065 0.00039 -0.05997 D10 2.54163 0.00662 0.00000 0.12194 0.12312 2.66476 D11 -1.06848 -0.00188 0.00000 0.00798 0.00835 -1.06013 D12 -2.96772 0.00119 0.00000 0.00550 0.00571 -2.96201 D13 0.70131 -0.00831 0.00000 -0.10001 -0.10061 0.60070 D14 1.98420 -0.00198 0.00000 -0.02622 -0.02575 1.95845 D15 0.08496 0.00109 0.00000 -0.02869 -0.02839 0.05657 D16 -2.52920 -0.00841 0.00000 -0.13421 -0.13471 -2.66391 D17 1.02675 -0.00331 0.00000 -0.04119 -0.04105 0.98570 D18 -1.09993 -0.00253 0.00000 -0.03468 -0.03385 -1.13378 D19 -3.08413 -0.00117 0.00000 -0.04965 -0.04945 -3.13359 D20 -3.09391 -0.00228 0.00000 -0.03078 -0.03145 -3.12535 D21 1.06259 -0.00150 0.00000 -0.02427 -0.02424 1.03835 D22 -0.92161 -0.00013 0.00000 -0.03924 -0.03985 -0.96146 D23 -1.05681 -0.00410 0.00000 -0.05193 -0.05218 -1.10899 D24 3.09970 -0.00332 0.00000 -0.04542 -0.04498 3.05472 D25 1.11549 -0.00196 0.00000 -0.06039 -0.06058 1.05491 D26 -0.10789 -0.00224 0.00000 0.00409 0.00434 -0.10355 D27 -1.95803 0.00456 0.00000 0.07165 0.07222 -1.88582 D28 1.78604 -0.00518 0.00000 -0.05886 -0.05910 1.72694 D29 1.76515 -0.00652 0.00000 -0.04621 -0.04652 1.71863 D30 -0.08499 0.00027 0.00000 0.02135 0.02136 -0.06364 D31 -2.62410 -0.00947 0.00000 -0.10916 -0.10996 -2.73407 D32 -1.98216 0.00358 0.00000 0.08021 0.08085 -1.90131 D33 2.45088 0.01037 0.00000 0.14777 0.14873 2.59961 D34 -0.08823 0.00064 0.00000 0.01726 0.01741 -0.07082 D35 -0.82907 0.00043 0.00000 -0.00064 -0.00045 -0.82952 D36 -3.00394 0.00136 0.00000 -0.00571 -0.00443 -3.00838 D37 1.24704 0.00273 0.00000 0.04050 0.04004 1.28708 D38 1.29459 0.00041 0.00000 -0.00105 -0.00224 1.29235 D39 -0.88028 0.00134 0.00000 -0.00611 -0.00622 -0.88651 D40 -2.91248 0.00271 0.00000 0.04010 0.03825 -2.87424 D41 -2.99943 -0.00119 0.00000 0.00193 0.00309 -2.99634 D42 1.10888 -0.00026 0.00000 -0.00313 -0.00089 1.10799 D43 -0.92332 0.00110 0.00000 0.04308 0.04358 -0.87974 Item Value Threshold Converged? Maximum Force 0.034715 0.000450 NO RMS Force 0.005915 0.000300 NO Maximum Displacement 0.217605 0.001800 NO RMS Displacement 0.058303 0.001200 NO Predicted change in Energy=-1.612856D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.086171 0.207798 0.707174 2 6 0 -1.100109 0.196605 -0.706652 3 6 0 -0.120309 -0.493206 -1.412478 4 6 0 1.614307 0.597229 -0.689420 5 6 0 1.641535 0.533525 0.679469 6 6 0 -0.168646 -0.438837 1.404544 7 1 0 -1.802289 0.872668 1.217272 8 1 0 -1.826222 0.833603 -1.232296 9 1 0 -0.013458 -0.379627 -2.498056 10 1 0 1.293422 1.536682 -1.163069 11 1 0 2.275834 -0.021788 -1.308361 12 1 0 1.403245 1.431914 1.265948 13 1 0 2.282183 -0.188939 1.201664 14 1 0 -0.065292 -0.285793 2.487152 15 1 0 0.244645 -1.395292 1.049806 16 1 0 0.287831 -1.427043 -1.002696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413939 0.000000 3 C 2.432534 1.390697 0.000000 4 C 3.065080 2.743875 2.172730 0.000000 5 C 2.747225 3.090543 2.921389 1.370641 0.000000 6 C 1.321481 2.393440 2.817961 2.938884 2.178985 7 H 1.102305 2.156757 3.407382 3.922304 3.502024 8 H 2.168144 1.099685 2.168646 3.491107 3.971175 9 H 3.430639 2.173013 1.096722 2.622028 3.697230 10 H 3.305481 2.780848 2.486220 1.099947 2.126606 11 H 3.926597 3.436094 2.444295 1.097218 2.159207 12 H 2.829820 3.418175 3.633355 2.136518 1.099019 13 H 3.427496 3.902590 3.563465 2.154139 1.097758 14 H 2.110485 3.391745 3.905529 3.700188 2.617682 15 H 2.111485 2.725371 2.647602 2.978426 2.410142 16 H 2.735735 2.156445 1.098431 2.440360 2.916508 6 7 8 9 10 6 C 0.000000 7 H 2.103308 0.000000 8 H 3.364459 2.449996 0.000000 9 H 3.906133 4.309504 2.521942 0.000000 10 H 3.554287 3.961107 3.198639 2.676260 0.000000 11 H 3.675495 4.879545 4.190983 2.604665 1.847991 12 H 2.447398 3.254316 4.126579 4.410947 2.433755 13 H 2.471876 4.220209 4.883517 4.358240 3.089883 14 H 1.098246 2.443724 4.264764 4.986360 4.300190 15 H 1.100661 3.059678 3.803216 3.699395 3.820108 16 H 2.641917 3.819101 3.103620 1.850394 3.133784 11 12 13 14 15 11 H 0.000000 12 H 3.082487 0.000000 13 H 2.515592 1.844947 0.000000 14 H 4.467268 2.568746 2.678152 0.000000 15 H 3.401940 3.063032 2.372743 1.842012 0.000000 16 H 2.453636 3.816350 3.220177 3.688656 2.053202 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 1.272869 0.658026 0.301887 2 6 0 1.228208 -0.755204 0.304828 3 6 0 0.339844 -1.430780 -0.524897 4 6 0 -1.512215 -0.621485 0.272396 5 6 0 -1.470809 0.746272 0.193777 6 6 0 0.498883 1.382435 -0.487094 7 1 0 1.896659 1.148422 1.067051 8 1 0 1.822159 -1.300399 1.052686 9 1 0 0.170367 -2.509290 -0.420527 10 1 0 -1.363403 -1.093717 1.254606 11 1 0 -2.093980 -1.222159 -0.437975 12 1 0 -1.351918 1.335921 1.113572 13 1 0 -1.967151 1.283265 -0.624975 14 1 0 0.418933 2.470519 -0.361295 15 1 0 0.226313 1.030568 -1.493747 16 1 0 0.101339 -1.018719 -1.514782 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991821 3.7490997 2.4150870 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8706850683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_DA_1_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998607 0.003703 -0.005459 0.052352 Ang= 6.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.116083540102 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 1.0054 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 -0.045347446 0.031009172 -0.035819839 2 6 0.014512289 -0.013108987 -0.013708809 3 6 -0.026455388 0.007376199 0.008399559 4 6 0.009534215 0.008009931 0.006549642 5 6 0.013543201 0.007109955 -0.006413530 6 6 0.033344648 -0.039210695 0.040387726 7 1 -0.000263711 0.004321445 -0.000897561 8 1 0.002500925 0.002188823 -0.000002216 9 1 -0.000396799 0.001712936 0.000197047 10 1 -0.003742113 -0.001841651 -0.002842510 11 1 -0.003667476 -0.004997709 -0.000501023 12 1 -0.005180675 -0.001523204 0.001956274 13 1 -0.002875838 -0.003709290 0.000308379 14 1 0.001521858 0.000417617 0.002368132 15 1 0.006982423 0.000443800 -0.000654047 16 1 0.005989886 0.001801658 0.000672777 ------------------------------------------------------------------- Cartesian Forces: Max 0.045347446 RMS 0.014930304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064945893 RMS 0.007788783 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09582 -0.01143 0.00447 0.00845 0.01039 Eigenvalues --- 0.01294 0.01686 0.02199 0.02573 0.02620 Eigenvalues --- 0.03125 0.03152 0.03545 0.03994 0.04028 Eigenvalues --- 0.04456 0.04625 0.05170 0.05335 0.06371 Eigenvalues --- 0.06861 0.07235 0.09412 0.10038 0.10442 Eigenvalues --- 0.10687 0.15940 0.19358 0.25462 0.34973 Eigenvalues --- 0.35279 0.35419 0.35609 0.37828 0.38081 Eigenvalues --- 0.38246 0.38712 0.39003 0.39278 0.45350 Eigenvalues --- 1.11579 1.24630 Eigenvectors required to have negative eigenvalues: R12 R6 D33 D31 D16 1 -0.60814 -0.54588 -0.19929 0.19738 0.18328 D10 D13 D7 D28 D32 1 -0.17599 0.15498 -0.14667 0.10907 -0.10543 RFO step: Lambda0=1.926326217D-03 Lambda=-3.03730319D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.05548948 RMS(Int)= 0.00155751 Iteration 2 RMS(Cart)= 0.00145943 RMS(Int)= 0.00040845 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00040844 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67196 0.00093 0.00000 -0.00924 -0.00927 2.66269 R2 2.49724 0.06495 0.00000 0.12032 0.11973 2.61697 R3 2.08306 0.00236 0.00000 -0.00253 -0.00253 2.08052 R4 2.62804 -0.01995 0.00000 -0.08497 -0.08442 2.54362 R5 2.07810 -0.00038 0.00000 0.00301 0.00301 2.08111 R6 4.10586 0.00522 0.00000 -0.16589 -0.16574 3.94013 R7 2.07250 -0.00006 0.00000 0.00416 0.00416 2.07667 R8 2.07573 0.00094 0.00000 0.00554 0.00554 2.08128 R9 2.59014 0.00060 0.00000 0.01297 0.01304 2.60317 R10 2.07860 0.00074 0.00000 -0.00167 -0.00167 2.07693 R11 2.07344 0.00089 0.00000 0.00246 0.00246 2.07590 R12 4.11769 0.00470 0.00000 -0.12314 -0.12327 3.99441 R13 2.07684 0.00092 0.00000 -0.00011 -0.00011 2.07673 R14 2.07446 0.00091 0.00000 0.00087 0.00087 2.07533 R15 2.07538 0.00254 0.00000 0.00077 0.00077 2.07616 R16 2.07995 0.00245 0.00000 -0.00032 -0.00032 2.07963 A1 2.13016 -0.00510 0.00000 -0.02169 -0.02277 2.10739 A2 2.05002 0.00054 0.00000 0.01227 0.01234 2.06236 A3 2.09671 0.00439 0.00000 0.00474 0.00481 2.10152 A4 2.09957 0.00471 0.00000 0.02149 0.02169 2.12126 A5 2.07131 -0.00200 0.00000 -0.01386 -0.01432 2.05699 A6 2.10589 -0.00283 0.00000 -0.01185 -0.01225 2.09364 A7 1.71594 0.00364 0.00000 0.05012 0.05020 1.76614 A8 2.11724 -0.00362 0.00000 -0.00947 -0.01064 2.10660 A9 2.08764 0.00422 0.00000 0.03779 0.03902 2.12666 A10 1.77180 -0.00089 0.00000 0.01108 0.01117 1.78297 A11 1.57667 -0.00545 0.00000 -0.09650 -0.09669 1.47998 A12 2.00547 0.00054 0.00000 -0.01579 -0.01643 1.98904 A13 1.90170 0.00483 0.00000 0.00729 0.00703 1.90873 A14 1.62326 -0.00790 0.00000 -0.02228 -0.02253 1.60073 A15 1.58127 -0.00102 0.00000 -0.03112 -0.03082 1.55045 A16 2.06639 0.00366 0.00000 0.01405 0.01421 2.08060 A17 2.12372 -0.00219 0.00000 -0.01692 -0.01743 2.10629 A18 1.99855 0.00009 0.00000 0.02476 0.02403 2.02259 A19 1.91407 0.00054 0.00000 0.02042 0.01995 1.93402 A20 2.08364 -0.00083 0.00000 0.00495 0.00466 2.08830 A21 2.11445 0.00256 0.00000 -0.00517 -0.00500 2.10945 A22 1.57788 0.00053 0.00000 -0.02425 -0.02363 1.55425 A23 1.60365 -0.00545 0.00000 -0.04694 -0.04707 1.55657 A24 1.99399 0.00016 0.00000 0.02348 0.02231 2.01629 A25 1.75467 -0.00839 0.00000 -0.00242 -0.00321 1.75146 A26 2.11455 0.00387 0.00000 -0.00415 -0.00390 2.11066 A27 2.11279 -0.00002 0.00000 0.01059 0.00989 2.12268 A28 1.75957 0.00255 0.00000 0.01993 0.02032 1.77989 A29 1.53938 -0.00062 0.00000 -0.04599 -0.04559 1.49379 A30 1.98609 -0.00126 0.00000 0.00458 0.00468 1.99077 D1 -0.01519 0.00042 0.00000 0.00601 0.00623 -0.00897 D2 -3.03618 0.00182 0.00000 0.04645 0.04673 -2.98945 D3 3.00611 -0.00086 0.00000 -0.03803 -0.03806 2.96805 D4 -0.01488 0.00054 0.00000 0.00240 0.00245 -0.01243 D5 1.04529 -0.00131 0.00000 -0.04129 -0.04148 1.00381 D6 2.95819 -0.00249 0.00000 -0.02002 -0.02019 2.93799 D7 -0.60027 0.00461 0.00000 0.01248 0.01266 -0.58761 D8 -1.97287 0.00029 0.00000 0.00347 0.00335 -1.96952 D9 -0.05997 -0.00089 0.00000 0.02474 0.02464 -0.03533 D10 2.66476 0.00621 0.00000 0.05724 0.05749 2.72225 D11 -1.06013 0.00143 0.00000 0.02573 0.02597 -1.03417 D12 -2.96201 0.00130 0.00000 -0.01916 -0.01888 -2.98089 D13 0.60070 -0.00197 0.00000 -0.05015 -0.04998 0.55071 D14 1.95845 0.00007 0.00000 -0.01558 -0.01545 1.94300 D15 0.05657 -0.00005 0.00000 -0.06048 -0.06029 -0.00372 D16 -2.66391 -0.00332 0.00000 -0.09147 -0.09140 -2.75531 D17 0.98570 0.00437 0.00000 -0.04726 -0.04743 0.93827 D18 -1.13378 0.00250 0.00000 -0.05490 -0.05500 -1.18878 D19 -3.13359 0.00275 0.00000 -0.07697 -0.07742 3.07218 D20 -3.12535 0.00149 0.00000 -0.03646 -0.03617 3.12166 D21 1.03835 -0.00038 0.00000 -0.04409 -0.04375 0.99461 D22 -0.96146 -0.00013 0.00000 -0.06616 -0.06616 -1.02762 D23 -1.10899 0.00070 0.00000 -0.07357 -0.07286 -1.18185 D24 3.05472 -0.00117 0.00000 -0.08120 -0.08044 2.97428 D25 1.05491 -0.00092 0.00000 -0.10327 -0.10285 0.95206 D26 -0.10355 0.00655 0.00000 0.05461 0.05540 -0.04815 D27 -1.88582 0.00594 0.00000 0.06910 0.06959 -1.81622 D28 1.72694 0.00130 0.00000 0.00634 0.00668 1.73362 D29 1.71863 0.00169 0.00000 0.03864 0.03899 1.75762 D30 -0.06364 0.00108 0.00000 0.05313 0.05319 -0.01045 D31 -2.73407 -0.00356 0.00000 -0.00963 -0.00972 -2.74379 D32 -1.90131 0.00548 0.00000 0.09748 0.09789 -1.80342 D33 2.59961 0.00487 0.00000 0.11197 0.11208 2.71169 D34 -0.07082 0.00023 0.00000 0.04921 0.04917 -0.02165 D35 -0.82952 0.00319 0.00000 -0.00959 -0.00933 -0.83885 D36 -3.00838 0.00113 0.00000 -0.01140 -0.01133 -3.01971 D37 1.28708 0.00241 0.00000 -0.00810 -0.00775 1.27933 D38 1.29235 0.00264 0.00000 -0.00983 -0.01001 1.28234 D39 -0.88651 0.00058 0.00000 -0.01164 -0.01200 -0.89851 D40 -2.87424 0.00186 0.00000 -0.00835 -0.00843 -2.88266 D41 -2.99634 0.00269 0.00000 0.01166 0.01217 -2.98417 D42 1.10799 0.00064 0.00000 0.00985 0.01017 1.11816 D43 -0.87974 0.00192 0.00000 0.01314 0.01374 -0.86600 Item Value Threshold Converged? Maximum Force 0.064946 0.000450 NO RMS Force 0.007789 0.000300 NO Maximum Displacement 0.197748 0.001800 NO RMS Displacement 0.055571 0.001200 NO Predicted change in Energy=-1.261701D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.105759 0.206892 0.696717 2 6 0 -1.084396 0.194404 -0.712099 3 6 0 -0.111002 -0.435392 -1.395945 4 6 0 1.582786 0.561270 -0.699469 5 6 0 1.603394 0.519596 0.677285 6 6 0 -0.123518 -0.442698 1.425427 7 1 0 -1.824821 0.871814 1.199661 8 1 0 -1.798196 0.843312 -1.243340 9 1 0 -0.020475 -0.312837 -2.484257 10 1 0 1.283484 1.490952 -1.203499 11 1 0 2.202935 -0.126432 -1.290425 12 1 0 1.331066 1.415542 1.252462 13 1 0 2.223623 -0.213998 1.209482 14 1 0 -0.023610 -0.281570 2.507600 15 1 0 0.342207 -1.372484 1.065320 16 1 0 0.382789 -1.338873 -1.004920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409033 0.000000 3 C 2.404434 1.346026 0.000000 4 C 3.050113 2.692325 2.085025 0.000000 5 C 2.727209 3.043083 2.854722 1.377539 0.000000 6 C 1.384840 2.428621 2.821409 2.904240 2.113753 7 H 1.100965 2.159152 3.373890 3.913428 3.485626 8 H 2.155996 1.101276 2.122498 3.436042 3.919745 9 H 3.400963 2.128324 1.098925 2.553424 3.650375 10 H 3.311814 2.743969 2.385881 1.099062 2.140846 11 H 3.873924 3.353199 2.336855 1.098520 2.156081 12 H 2.776293 3.344419 3.538302 2.145503 1.098959 13 H 3.394828 3.847370 3.505387 2.157732 1.098216 14 H 2.165396 3.423197 3.907552 3.684587 2.576638 15 H 2.174143 2.765782 2.672333 2.897054 2.306758 16 H 2.738746 2.142268 1.101365 2.268002 2.788117 6 7 8 9 10 6 C 0.000000 7 H 2.161791 0.000000 8 H 3.403040 2.443312 0.000000 9 H 3.913197 4.269696 2.456999 0.000000 10 H 3.553858 3.977445 3.149250 2.567937 0.000000 11 H 3.590022 4.839405 4.117240 2.530520 1.862492 12 H 2.366176 3.202819 4.043359 4.333246 2.457579 13 H 2.368123 4.191537 4.827967 4.323130 3.100515 14 H 1.098655 2.507062 4.299310 4.991956 4.315389 15 H 1.100490 3.122648 3.849803 3.722080 3.772639 16 H 2.639330 3.823723 3.094425 1.844941 2.976339 11 12 13 14 15 11 H 0.000000 12 H 3.099050 0.000000 13 H 2.501526 1.858469 0.000000 14 H 4.405288 2.508129 2.596099 0.000000 15 H 3.250306 2.964111 2.214181 1.845017 0.000000 16 H 2.205551 3.685350 3.091535 3.690644 2.070911 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 1.309951 0.614507 0.281807 2 6 0 1.202989 -0.790137 0.251690 3 6 0 0.279585 -1.409842 -0.506648 4 6 0 -1.483289 -0.610575 0.268452 5 6 0 -1.412776 0.764844 0.239069 6 6 0 0.468064 1.405159 -0.482311 7 1 0 1.965879 1.069589 1.039952 8 1 0 1.791602 -1.366818 0.982295 9 1 0 0.106452 -2.490594 -0.408475 10 1 0 -1.339785 -1.134695 1.223776 11 1 0 -2.043832 -1.159664 -0.500339 12 1 0 -1.224566 1.319568 1.168890 13 1 0 -1.897686 1.336796 -0.563310 14 1 0 0.415348 2.491081 -0.324077 15 1 0 0.106256 1.077331 -1.468568 16 1 0 -0.066801 -0.986328 -1.462502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4276896 3.9002274 2.4611001 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6107193069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_DA_1_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 -0.008598 -0.012790 0.009268 Ang= -2.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.114347425416 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 1.0053 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 0.005205131 -0.003900062 -0.000983119 2 6 -0.029751821 0.018317892 0.027977894 3 6 0.024780563 -0.023397905 -0.023061206 4 6 0.004362950 0.005040741 0.000397241 5 6 0.002721362 0.004173990 0.002465859 6 6 -0.008232932 0.001219716 -0.003277280 7 1 0.000929649 -0.000031146 0.000433398 8 1 -0.001368013 0.001534840 0.000196074 9 1 0.000268280 0.000289626 -0.001599001 10 1 0.000843556 0.000746380 -0.001600913 11 1 0.002811463 0.000505351 -0.000401940 12 1 0.001121747 0.001174222 0.000872822 13 1 0.002279930 -0.000015394 -0.000125142 14 1 -0.001539540 0.000831570 -0.000188611 15 1 -0.002326029 -0.001949938 -0.000362981 16 1 -0.002106296 -0.004539883 -0.000743095 ------------------------------------------------------------------- Cartesian Forces: Max 0.029751821 RMS 0.009085777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040555977 RMS 0.004954845 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09938 -0.01359 0.00447 0.00900 0.01131 Eigenvalues --- 0.01404 0.01703 0.02188 0.02578 0.02751 Eigenvalues --- 0.03083 0.03368 0.03543 0.03989 0.04169 Eigenvalues --- 0.04493 0.04810 0.05304 0.05627 0.06326 Eigenvalues --- 0.06871 0.07615 0.09412 0.10003 0.10529 Eigenvalues --- 0.10548 0.17289 0.20075 0.29654 0.34973 Eigenvalues --- 0.35285 0.35446 0.35620 0.38072 0.38235 Eigenvalues --- 0.38293 0.38707 0.39005 0.39522 0.54457 Eigenvalues --- 1.11703 1.24636 Eigenvectors required to have negative eigenvalues: R12 R6 D31 D33 D10 1 0.61522 0.56543 -0.20066 0.16880 0.16234 D16 D7 D13 D28 D29 1 -0.16044 0.14835 -0.14711 -0.11268 -0.10585 RFO step: Lambda0=1.910977856D-04 Lambda=-1.60543339D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07850720 RMS(Int)= 0.00531193 Iteration 2 RMS(Cart)= 0.00558653 RMS(Int)= 0.00098370 Iteration 3 RMS(Cart)= 0.00001118 RMS(Int)= 0.00098361 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00098361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66269 -0.00624 0.00000 -0.04148 -0.04163 2.62105 R2 2.61697 -0.00679 0.00000 0.00686 0.00661 2.62358 R3 2.08052 -0.00043 0.00000 0.00190 0.00190 2.08242 R4 2.54362 0.04056 0.00000 0.23402 0.23412 2.77774 R5 2.08111 0.00170 0.00000 -0.00227 -0.00227 2.07884 R6 3.94013 0.00997 0.00000 -0.02085 -0.02099 3.91913 R7 2.07667 0.00164 0.00000 0.00069 0.00069 2.07736 R8 2.08128 0.00252 0.00000 0.00150 0.00150 2.08278 R9 2.60317 0.00491 0.00000 0.00783 0.00795 2.61112 R10 2.07693 0.00114 0.00000 -0.00436 -0.00436 2.07257 R11 2.07590 0.00149 0.00000 0.00782 0.00782 2.08372 R12 3.99441 0.00884 0.00000 0.00255 0.00281 3.99722 R13 2.07673 0.00114 0.00000 -0.00325 -0.00325 2.07348 R14 2.07533 0.00124 0.00000 0.00600 0.00600 2.08133 R15 2.07616 -0.00020 0.00000 0.00210 0.00210 2.07826 R16 2.07963 0.00078 0.00000 0.00071 0.00071 2.08033 A1 2.10739 0.00330 0.00000 0.01488 0.01412 2.12152 A2 2.06236 -0.00083 0.00000 0.01040 0.00817 2.07053 A3 2.10152 -0.00249 0.00000 -0.03958 -0.04104 2.06048 A4 2.12126 -0.00280 0.00000 -0.02842 -0.02882 2.09244 A5 2.05699 0.00017 0.00000 0.02901 0.02650 2.08349 A6 2.09364 0.00257 0.00000 -0.01439 -0.01615 2.07749 A7 1.76614 -0.00573 0.00000 0.02481 0.02321 1.78935 A8 2.10660 0.00227 0.00000 -0.04183 -0.04312 2.06348 A9 2.12666 -0.00188 0.00000 0.00216 0.00264 2.12929 A10 1.78297 0.00118 0.00000 0.03552 0.03788 1.82085 A11 1.47998 0.00553 0.00000 -0.00485 -0.00510 1.47489 A12 1.98904 -0.00068 0.00000 0.02087 0.02036 2.00940 A13 1.90873 -0.00069 0.00000 -0.00446 -0.00769 1.90104 A14 1.60073 0.00198 0.00000 -0.00485 -0.00398 1.59675 A15 1.55045 -0.00021 0.00000 -0.02499 -0.02452 1.52594 A16 2.08060 -0.00039 0.00000 0.03778 0.03884 2.11943 A17 2.10629 0.00044 0.00000 -0.04661 -0.04774 2.05855 A18 2.02259 -0.00048 0.00000 0.02379 0.02350 2.04609 A19 1.93402 0.00077 0.00000 0.02220 0.01907 1.95309 A20 2.08830 0.00173 0.00000 0.02768 0.02809 2.11639 A21 2.10945 -0.00237 0.00000 -0.04392 -0.04415 2.06530 A22 1.55425 -0.00197 0.00000 -0.00558 -0.00469 1.54956 A23 1.55657 0.00273 0.00000 -0.05208 -0.05167 1.50491 A24 2.01629 0.00003 0.00000 0.03209 0.03143 2.04772 A25 1.75146 0.00189 0.00000 0.00393 0.00307 1.75452 A26 2.11066 -0.00261 0.00000 -0.05647 -0.05673 2.05392 A27 2.12268 0.00087 0.00000 0.03037 0.03081 2.15348 A28 1.77989 -0.00085 0.00000 0.01327 0.01432 1.79420 A29 1.49379 0.00176 0.00000 -0.00125 -0.00195 1.49184 A30 1.99077 0.00084 0.00000 0.02382 0.02382 2.01460 D1 -0.00897 0.00029 0.00000 0.02961 0.02958 0.02061 D2 -2.98945 0.00044 0.00000 0.12835 0.13063 -2.85881 D3 2.96805 -0.00003 0.00000 -0.07219 -0.07452 2.89353 D4 -0.01243 0.00012 0.00000 0.02655 0.02654 0.01410 D5 1.00381 0.00154 0.00000 -0.01865 -0.01994 0.98387 D6 2.93799 0.00073 0.00000 -0.02330 -0.02367 2.91432 D7 -0.58761 -0.00190 0.00000 -0.02553 -0.02570 -0.61331 D8 -1.96952 0.00170 0.00000 0.08058 0.07898 -1.89054 D9 -0.03533 0.00089 0.00000 0.07594 0.07525 0.03992 D10 2.72225 -0.00174 0.00000 0.07370 0.07322 2.79547 D11 -1.03417 -0.00110 0.00000 0.01009 0.01127 -1.02290 D12 -2.98089 0.00052 0.00000 -0.03324 -0.03190 -3.01278 D13 0.55071 0.00154 0.00000 0.02023 0.02030 0.57101 D14 1.94300 -0.00149 0.00000 -0.08680 -0.08557 1.85743 D15 -0.00372 0.00013 0.00000 -0.13014 -0.12873 -0.13246 D16 -2.75531 0.00115 0.00000 -0.07667 -0.07654 -2.83185 D17 0.93827 -0.00148 0.00000 -0.12883 -0.12759 0.81068 D18 -1.18878 -0.00174 0.00000 -0.16677 -0.16620 -1.35498 D19 3.07218 -0.00124 0.00000 -0.19003 -0.18945 2.88273 D20 3.12166 -0.00084 0.00000 -0.15072 -0.14967 2.97199 D21 0.99461 -0.00109 0.00000 -0.18867 -0.18828 0.80633 D22 -1.02762 -0.00059 0.00000 -0.21192 -0.21152 -1.23914 D23 -1.18185 -0.00045 0.00000 -0.13053 -0.12976 -1.31161 D24 2.97428 -0.00071 0.00000 -0.16848 -0.16837 2.80591 D25 0.95206 -0.00021 0.00000 -0.19173 -0.19162 0.76044 D26 -0.04815 -0.00349 0.00000 0.12619 0.12700 0.07885 D27 -1.81622 -0.00238 0.00000 0.10474 0.10521 -1.71101 D28 1.73362 -0.00069 0.00000 0.05250 0.05262 1.78624 D29 1.75762 -0.00166 0.00000 0.13591 0.13612 1.89374 D30 -0.01045 -0.00056 0.00000 0.11446 0.11433 0.10388 D31 -2.74379 0.00113 0.00000 0.06222 0.06174 -2.68205 D32 -1.80342 -0.00297 0.00000 0.18232 0.18293 -1.62050 D33 2.71169 -0.00186 0.00000 0.16086 0.16114 2.87283 D34 -0.02165 -0.00017 0.00000 0.10863 0.10855 0.08690 D35 -0.83885 -0.00305 0.00000 -0.12211 -0.12308 -0.96193 D36 -3.01971 -0.00063 0.00000 -0.06715 -0.06781 -3.08752 D37 1.27933 -0.00183 0.00000 -0.09136 -0.09200 1.18733 D38 1.28234 -0.00186 0.00000 -0.08960 -0.09005 1.19229 D39 -0.89851 0.00056 0.00000 -0.03463 -0.03478 -0.93329 D40 -2.88266 -0.00064 0.00000 -0.05885 -0.05897 -2.94163 D41 -2.98417 -0.00185 0.00000 -0.05605 -0.05618 -3.04035 D42 1.11816 0.00057 0.00000 -0.00108 -0.00091 1.11725 D43 -0.86600 -0.00063 0.00000 -0.02530 -0.02510 -0.89109 Item Value Threshold Converged? Maximum Force 0.040556 0.000450 NO RMS Force 0.004955 0.000300 NO Maximum Displacement 0.261450 0.001800 NO RMS Displacement 0.079865 0.001200 NO Predicted change in Energy=-1.106204D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136966 0.157182 0.724714 2 6 0 -1.149249 0.215112 -0.661023 3 6 0 -0.071419 -0.422877 -1.430379 4 6 0 1.621462 0.537617 -0.714324 5 6 0 1.563823 0.577902 0.665633 6 6 0 -0.111347 -0.472954 1.416462 7 1 0 -1.805266 0.828937 1.287257 8 1 0 -1.811263 0.934643 -1.165178 9 1 0 -0.039403 -0.256881 -2.516594 10 1 0 1.409377 1.425772 -1.321838 11 1 0 2.214618 -0.264785 -1.183549 12 1 0 1.210833 1.471875 1.194916 13 1 0 2.176797 -0.138019 1.235528 14 1 0 -0.043107 -0.297954 2.500069 15 1 0 0.400730 -1.376078 1.050334 16 1 0 0.430883 -1.339995 -1.082029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387002 0.000000 3 C 2.473112 1.469917 0.000000 4 C 3.134403 2.789926 2.073916 0.000000 5 C 2.734000 3.041774 2.840570 1.381748 0.000000 6 C 1.388337 2.422111 2.847561 2.926454 2.115240 7 H 1.101969 2.145445 3.458151 3.979153 3.435141 8 H 2.151933 1.100073 2.222668 3.484895 3.856207 9 H 3.447053 2.213070 1.099293 2.576407 3.659749 10 H 3.504506 2.906706 2.371084 1.096756 2.166282 11 H 3.879773 3.437868 2.304752 1.102658 2.133806 12 H 2.731606 3.254835 3.482302 2.164867 1.097237 13 H 3.365873 3.845021 3.498953 2.137008 1.101390 14 H 2.134375 3.388110 3.932534 3.715009 2.591236 15 H 2.195773 2.804115 2.699157 2.875141 2.306257 16 H 2.822057 2.256639 1.102162 2.253466 2.831290 6 7 8 9 10 6 C 0.000000 7 H 2.140321 0.000000 8 H 3.396456 2.454720 0.000000 9 H 3.939644 4.332039 2.526964 0.000000 10 H 3.662793 4.183003 3.261636 2.521453 0.000000 11 H 3.494783 4.843612 4.200795 2.618718 1.877637 12 H 2.362118 3.085247 3.871915 4.281004 2.524994 13 H 2.319595 4.098110 4.776883 4.359368 3.094269 14 H 1.099766 2.417850 4.252023 5.016833 4.437106 15 H 1.100866 3.128041 3.891123 3.764213 3.807222 16 H 2.699672 3.913840 3.195014 1.858032 2.943540 11 12 13 14 15 11 H 0.000000 12 H 3.111376 0.000000 13 H 2.422691 1.877896 0.000000 14 H 4.320586 2.531419 2.559808 0.000000 15 H 3.084704 2.964457 2.172902 1.860396 0.000000 16 H 2.085208 3.701271 3.140705 3.760577 2.132881 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 1.463061 0.278975 0.231896 2 6 0 1.034074 -1.039184 0.278799 3 6 0 -0.143043 -1.454437 -0.497486 4 6 0 -1.631798 -0.217123 0.246685 5 6 0 -1.150869 1.076868 0.306021 6 6 0 0.791139 1.235456 -0.517200 7 1 0 2.185636 0.626351 0.987906 8 1 0 1.411210 -1.701487 1.072073 9 1 0 -0.533386 -2.470925 -0.346397 10 1 0 -1.731512 -0.832226 1.149226 11 1 0 -2.238316 -0.503368 -0.628560 12 1 0 -0.763039 1.497800 1.242148 13 1 0 -1.461702 1.786456 -0.476875 14 1 0 1.044225 2.291400 -0.342805 15 1 0 0.305639 1.018723 -1.481162 16 1 0 -0.394145 -0.996049 -1.467841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4003593 3.7863463 2.4212442 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9084777944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_DA_1_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991927 0.002469 -0.006227 0.126636 Ang= 14.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.122399311313 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 1.0057 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 0.007602097 0.004145922 -0.008212945 2 6 0.057060850 -0.029636642 -0.033951473 3 6 -0.045770827 0.034169864 0.040524951 4 6 -0.014270859 -0.007698588 -0.011369713 5 6 -0.007698414 -0.004573943 0.013211359 6 6 0.004762755 0.001555749 -0.001929174 7 1 -0.003631144 -0.002030472 -0.000124662 8 1 -0.000364898 -0.005574070 -0.001782775 9 1 -0.000167943 0.001559987 0.003243699 10 1 0.002468374 0.001788146 0.000101188 11 1 0.007131361 0.005816861 -0.001865324 12 1 0.005010376 0.002947085 -0.000314917 13 1 0.003908844 0.004409871 0.001938442 14 1 0.001941698 -0.001856172 0.000341277 15 1 -0.006351455 -0.002445635 0.000455453 16 1 -0.011630814 -0.002577964 -0.000265388 ------------------------------------------------------------------- Cartesian Forces: Max 0.057060850 RMS 0.015438292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075059704 RMS 0.008701110 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10011 -0.02030 0.00444 0.00908 0.01203 Eigenvalues --- 0.01669 0.01871 0.02183 0.02580 0.02723 Eigenvalues --- 0.03057 0.03526 0.03765 0.03998 0.04198 Eigenvalues --- 0.04652 0.04970 0.05313 0.06028 0.06307 Eigenvalues --- 0.06868 0.07952 0.09536 0.09735 0.10416 Eigenvalues --- 0.10456 0.17396 0.21130 0.34444 0.34986 Eigenvalues --- 0.35289 0.35511 0.35717 0.38072 0.38234 Eigenvalues --- 0.38297 0.38707 0.39003 0.40571 0.55885 Eigenvalues --- 1.11799 1.24609 Eigenvectors required to have negative eigenvalues: R12 R6 D31 D33 D10 1 0.61072 0.56202 -0.20856 0.15824 0.15805 D16 D7 D13 D29 D28 1 -0.15643 0.14979 -0.14941 -0.12239 -0.12190 RFO step: Lambda0=1.456534341D-04 Lambda=-3.10720782D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.06784594 RMS(Int)= 0.00236015 Iteration 2 RMS(Cart)= 0.00265883 RMS(Int)= 0.00066656 Iteration 3 RMS(Cart)= 0.00000500 RMS(Int)= 0.00066655 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62105 -0.00378 0.00000 0.00681 0.00776 2.62882 R2 2.62358 -0.00208 0.00000 -0.05537 -0.05431 2.56927 R3 2.08242 0.00090 0.00000 0.00263 0.00263 2.08505 R4 2.77774 -0.07506 0.00000 -0.19899 -0.19904 2.57870 R5 2.07884 -0.00261 0.00000 0.00440 0.00440 2.08323 R6 3.91913 -0.00103 0.00000 0.10645 0.10580 4.02493 R7 2.07736 -0.00297 0.00000 0.00203 0.00203 2.07939 R8 2.08278 -0.00324 0.00000 0.00348 0.00348 2.08627 R9 2.61112 0.00863 0.00000 -0.00613 -0.00700 2.60412 R10 2.07257 0.00091 0.00000 -0.00026 -0.00026 2.07231 R11 2.08372 0.00040 0.00000 0.00293 0.00293 2.08665 R12 3.99722 -0.00378 0.00000 0.09319 0.09314 4.09037 R13 2.07348 0.00064 0.00000 -0.00074 -0.00074 2.07273 R14 2.08133 0.00031 0.00000 0.00108 0.00108 2.08241 R15 2.07826 0.00016 0.00000 0.00042 0.00042 2.07868 R16 2.08033 -0.00110 0.00000 -0.00166 -0.00166 2.07867 A1 2.12152 0.00024 0.00000 0.00418 0.00424 2.12575 A2 2.07053 -0.00056 0.00000 -0.01008 -0.01002 2.06051 A3 2.06048 0.00105 0.00000 0.00184 0.00165 2.06212 A4 2.09244 0.00745 0.00000 0.03354 0.03242 2.12485 A5 2.08349 -0.00112 0.00000 -0.02589 -0.02536 2.05813 A6 2.07749 -0.00548 0.00000 -0.01174 -0.01117 2.06632 A7 1.78935 0.00301 0.00000 -0.02270 -0.02356 1.76579 A8 2.06348 -0.00229 0.00000 -0.00602 -0.00585 2.05763 A9 2.12929 -0.00192 0.00000 0.00008 -0.00079 2.12850 A10 1.82085 -0.00308 0.00000 -0.02205 -0.02230 1.79855 A11 1.47489 0.00667 0.00000 0.08281 0.08320 1.55809 A12 2.00940 0.00150 0.00000 -0.00854 -0.00851 2.00090 A13 1.90104 -0.00050 0.00000 -0.00105 -0.00356 1.89748 A14 1.59675 -0.00159 0.00000 -0.00487 -0.00314 1.59360 A15 1.52594 0.00676 0.00000 0.03804 0.03851 1.56445 A16 2.11943 0.00094 0.00000 0.01611 0.01549 2.13492 A17 2.05855 -0.00147 0.00000 -0.01213 -0.01151 2.04704 A18 2.04609 -0.00115 0.00000 -0.01643 -0.01674 2.02935 A19 1.95309 -0.00871 0.00000 -0.03145 -0.03310 1.91999 A20 2.11639 -0.00262 0.00000 -0.00120 -0.00096 2.11543 A21 2.06530 0.00268 0.00000 -0.01029 -0.01003 2.05527 A22 1.54956 0.00823 0.00000 0.04418 0.04444 1.59400 A23 1.50491 0.00327 0.00000 0.01780 0.01877 1.52368 A24 2.04772 -0.00098 0.00000 0.00133 0.00047 2.04818 A25 1.75452 -0.00662 0.00000 -0.05628 -0.05683 1.69769 A26 2.05392 0.00521 0.00000 0.00198 0.00123 2.05515 A27 2.15348 -0.00485 0.00000 -0.01292 -0.01199 2.14149 A28 1.79420 -0.00093 0.00000 -0.01275 -0.01352 1.78068 A29 1.49184 0.00883 0.00000 0.07855 0.07911 1.57095 A30 2.01460 -0.00103 0.00000 0.00847 0.00826 2.02286 D1 0.02061 0.00105 0.00000 0.02553 0.02586 0.04647 D2 -2.85881 -0.00176 0.00000 0.04501 0.04498 -2.81383 D3 2.89353 0.00434 0.00000 0.00831 0.00889 2.90242 D4 0.01410 0.00153 0.00000 0.02780 0.02801 0.04212 D5 0.98387 0.00545 0.00000 0.03973 0.04040 1.02427 D6 2.91432 0.00222 0.00000 -0.01022 -0.00988 2.90444 D7 -0.61331 0.00010 0.00000 -0.01568 -0.01539 -0.62870 D8 -1.89054 0.00242 0.00000 0.05862 0.05911 -1.83142 D9 0.03992 -0.00081 0.00000 0.00867 0.00883 0.04875 D10 2.79547 -0.00292 0.00000 0.00321 0.00332 2.79879 D11 -1.02290 -0.00461 0.00000 -0.03344 -0.03355 -1.05645 D12 -3.01278 -0.00178 0.00000 0.01224 0.01196 -3.00082 D13 0.57101 0.00485 0.00000 0.05186 0.05147 0.62248 D14 1.85743 -0.00117 0.00000 -0.05501 -0.05485 1.80258 D15 -0.13246 0.00166 0.00000 -0.00933 -0.00934 -0.14179 D16 -2.83185 0.00830 0.00000 0.03029 0.03018 -2.80167 D17 0.81068 0.00229 0.00000 -0.06532 -0.06695 0.74373 D18 -1.35498 0.00208 0.00000 -0.08050 -0.08152 -1.43650 D19 2.88273 0.00313 0.00000 -0.06446 -0.06538 2.81735 D20 2.97199 -0.00025 0.00000 -0.09210 -0.09262 2.87937 D21 0.80633 -0.00046 0.00000 -0.10728 -0.10719 0.69914 D22 -1.23914 0.00059 0.00000 -0.09124 -0.09105 -1.33019 D23 -1.31161 0.00284 0.00000 -0.08155 -0.08233 -1.39394 D24 2.80591 0.00264 0.00000 -0.09673 -0.09690 2.70901 D25 0.76044 0.00369 0.00000 -0.08069 -0.08076 0.67968 D26 0.07885 0.00534 0.00000 0.10336 0.10216 0.18100 D27 -1.71101 0.00234 0.00000 0.06934 0.06912 -1.64189 D28 1.78624 0.00543 0.00000 0.10151 0.10097 1.88722 D29 1.89374 0.00342 0.00000 0.10454 0.10339 1.99712 D30 0.10388 0.00042 0.00000 0.07052 0.07035 0.17423 D31 -2.68205 0.00352 0.00000 0.10269 0.10220 -2.57985 D32 -1.62050 -0.00191 0.00000 0.06314 0.06268 -1.55782 D33 2.87283 -0.00491 0.00000 0.02913 0.02964 2.90248 D34 0.08690 -0.00182 0.00000 0.06130 0.06149 0.14839 D35 -0.96193 0.00448 0.00000 -0.08487 -0.08360 -1.04553 D36 -3.08752 0.00169 0.00000 -0.06091 -0.06066 3.13501 D37 1.18733 0.00088 0.00000 -0.08615 -0.08614 1.10119 D38 1.19229 0.00335 0.00000 -0.07308 -0.07267 1.11962 D39 -0.93329 0.00056 0.00000 -0.04912 -0.04972 -0.98301 D40 -2.94163 -0.00025 0.00000 -0.07437 -0.07520 -3.01683 D41 -3.04035 0.00148 0.00000 -0.07655 -0.07554 -3.11589 D42 1.11725 -0.00131 0.00000 -0.05259 -0.05260 1.06465 D43 -0.89109 -0.00213 0.00000 -0.07784 -0.07807 -0.96917 Item Value Threshold Converged? Maximum Force 0.075060 0.000450 NO RMS Force 0.008701 0.000300 NO Maximum Displacement 0.255882 0.001800 NO RMS Displacement 0.068370 0.001200 NO Predicted change in Energy=-1.708038D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095911 0.117443 0.721378 2 6 0 -1.091147 0.192427 -0.667702 3 6 0 -0.130231 -0.422294 -1.416606 4 6 0 1.629661 0.540299 -0.700588 5 6 0 1.549355 0.645275 0.671101 6 6 0 -0.114715 -0.526873 1.407391 7 1 0 -1.748961 0.812340 1.276398 8 1 0 -1.709845 0.970155 -1.144815 9 1 0 -0.106447 -0.212264 -2.496478 10 1 0 1.461948 1.396469 -1.364983 11 1 0 2.238966 -0.284387 -1.110364 12 1 0 1.156518 1.550627 1.149726 13 1 0 2.205280 -0.002612 1.274698 14 1 0 -0.052211 -0.357247 2.492423 15 1 0 0.366431 -1.443630 1.035873 16 1 0 0.301814 -1.396231 -1.127453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391110 0.000000 3 C 2.407245 1.364587 0.000000 4 C 3.103150 2.743154 2.129903 0.000000 5 C 2.697882 2.994948 2.884308 1.378041 0.000000 6 C 1.359597 2.403502 2.825975 2.936883 2.164529 7 H 1.103359 2.143953 3.375925 3.923973 3.357556 8 H 2.141660 1.102399 2.123196 3.396235 3.745061 9 H 3.382653 2.116089 1.100364 2.608763 3.675678 10 H 3.539979 2.907612 2.417767 1.096620 2.171996 11 H 3.825984 3.393074 2.392885 1.104208 2.124488 12 H 2.703874 3.193704 3.483417 2.160621 1.096843 13 H 3.349394 3.831108 3.588016 2.127873 1.101964 14 H 2.109797 3.371635 3.910349 3.718817 2.624363 15 H 2.162013 2.775497 2.702675 2.923529 2.428146 16 H 2.768216 2.162301 1.104005 2.386534 2.993143 6 7 8 9 10 6 C 0.000000 7 H 2.116934 0.000000 8 H 3.361442 2.426666 0.000000 9 H 3.916534 4.240549 2.407486 0.000000 10 H 3.724402 4.198575 3.207879 2.515584 0.000000 11 H 3.455098 4.775249 4.143449 2.725340 1.869188 12 H 2.449170 3.000487 3.717244 4.242365 2.537875 13 H 2.382191 4.037347 4.704096 4.428296 3.078617 14 H 1.099988 2.392825 4.211799 4.991302 4.499753 15 H 1.099986 3.101956 3.859103 3.770594 3.876909 16 H 2.711958 3.855121 3.105938 1.855447 3.033398 11 12 13 14 15 11 H 0.000000 12 H 3.105957 0.000000 13 H 2.401885 1.878316 0.000000 14 H 4.270231 2.627518 2.589380 0.000000 15 H 3.075153 3.098834 2.348390 1.864678 0.000000 16 H 2.233618 3.820999 3.366851 3.782635 2.164810 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 1.399328 0.373359 0.258053 2 6 0 1.030191 -0.966959 0.307808 3 6 0 0.031595 -1.466237 -0.476810 4 6 0 -1.628176 -0.302867 0.177574 5 6 0 -1.222500 1.006617 0.317841 6 6 0 0.749821 1.266322 -0.535207 7 1 0 2.041952 0.764984 1.064939 8 1 0 1.364535 -1.562704 1.173017 9 1 0 -0.300603 -2.498887 -0.292202 10 1 0 -1.784080 -0.963835 1.038614 11 1 0 -2.170045 -0.568670 -0.747090 12 1 0 -0.883156 1.395865 1.285517 13 1 0 -1.582605 1.737731 -0.423861 14 1 0 0.935841 2.336357 -0.360865 15 1 0 0.355489 1.002626 -1.527647 16 1 0 -0.138878 -1.104868 -1.505973 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4002074 3.8311555 2.4561082 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2947782998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_DA_1_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999343 0.003150 0.018640 -0.030929 Ang= 4.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.114841133796 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0054 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 -0.008062521 0.014002032 0.006977493 2 6 -0.004544137 0.010871919 -0.008842980 3 6 -0.003355010 -0.014873496 -0.015066961 4 6 0.006691950 -0.001796769 0.008841015 5 6 0.008554955 0.000825284 -0.007921192 6 6 0.003095938 -0.013495189 0.014815303 7 1 -0.003767742 -0.000712995 -0.000626635 8 1 -0.004647762 -0.001438138 -0.000160539 9 1 0.004822173 0.000038787 -0.000602591 10 1 -0.003719952 -0.000703415 0.000162435 11 1 0.000625848 0.003525656 -0.002848778 12 1 0.001145573 0.000055286 0.000730854 13 1 -0.003271221 0.001165385 0.003257020 14 1 0.003650025 -0.002563362 0.001069822 15 1 0.002018638 0.002065494 -0.000292185 16 1 0.000763247 0.003033520 0.000507918 ------------------------------------------------------------------- Cartesian Forces: Max 0.015066961 RMS 0.006161034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020852787 RMS 0.003873743 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10245 -0.00561 0.00487 0.00963 0.01200 Eigenvalues --- 0.01670 0.01981 0.02191 0.02572 0.02831 Eigenvalues --- 0.03093 0.03532 0.03752 0.04032 0.04200 Eigenvalues --- 0.04723 0.05017 0.05321 0.06221 0.06415 Eigenvalues --- 0.06875 0.08524 0.09669 0.09721 0.10408 Eigenvalues --- 0.10545 0.17429 0.21517 0.34966 0.35270 Eigenvalues --- 0.35356 0.35601 0.37843 0.38102 0.38237 Eigenvalues --- 0.38312 0.38711 0.39003 0.44931 0.56081 Eigenvalues --- 1.12967 1.24903 Eigenvectors required to have negative eigenvalues: R12 R6 D31 D33 D10 1 0.62614 0.58035 -0.17482 0.17137 0.15983 D16 D7 D13 R4 D28 1 -0.15051 0.14437 -0.13530 -0.09988 -0.09079 RFO step: Lambda0=8.104976788D-04 Lambda=-6.40225540D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.893 Iteration 1 RMS(Cart)= 0.08641610 RMS(Int)= 0.00370383 Iteration 2 RMS(Cart)= 0.00431255 RMS(Int)= 0.00107055 Iteration 3 RMS(Cart)= 0.00000824 RMS(Int)= 0.00107052 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62882 0.01756 0.00000 -0.00082 -0.00020 2.62862 R2 2.56927 0.02085 0.00000 0.04525 0.04465 2.61391 R3 2.08505 0.00147 0.00000 0.00249 0.00249 2.08754 R4 2.57870 0.01515 0.00000 0.05016 0.05142 2.63012 R5 2.08323 0.00166 0.00000 0.00497 0.00497 2.08821 R6 4.02493 0.00743 0.00000 0.11354 0.11381 4.13874 R7 2.07939 0.00070 0.00000 -0.00543 -0.00543 2.07396 R8 2.08627 -0.00224 0.00000 -0.01233 -0.01233 2.07394 R9 2.60412 0.00024 0.00000 -0.00788 -0.00871 2.59541 R10 2.07231 -0.00008 0.00000 0.00013 0.00013 2.07244 R11 2.08665 -0.00123 0.00000 -0.00705 -0.00705 2.07960 R12 4.09037 0.00582 0.00000 -0.17864 -0.17924 3.91113 R13 2.07273 -0.00005 0.00000 0.00271 0.00271 2.07544 R14 2.08241 -0.00085 0.00000 -0.00463 -0.00463 2.07778 R15 2.07868 0.00087 0.00000 -0.00213 -0.00213 2.07655 R16 2.07867 -0.00074 0.00000 -0.00414 -0.00414 2.07454 A1 2.12575 -0.00073 0.00000 -0.00078 -0.00186 2.12390 A2 2.06051 -0.00157 0.00000 -0.00538 -0.00651 2.05400 A3 2.06212 0.00258 0.00000 0.02593 0.02527 2.08739 A4 2.12485 -0.00031 0.00000 0.00968 0.01100 2.13585 A5 2.05813 -0.00177 0.00000 -0.01684 -0.01843 2.03970 A6 2.06632 0.00227 0.00000 0.02211 0.02060 2.08692 A7 1.76579 -0.00312 0.00000 -0.04541 -0.04604 1.71975 A8 2.05763 0.00170 0.00000 0.03077 0.02799 2.08561 A9 2.12850 0.00123 0.00000 -0.01474 -0.01422 2.11429 A10 1.79855 0.00070 0.00000 -0.05043 -0.04953 1.74902 A11 1.55809 -0.00236 0.00000 0.02801 0.02808 1.58616 A12 2.00090 -0.00073 0.00000 0.01477 0.01475 2.01565 A13 1.89748 0.00575 0.00000 0.04076 0.03659 1.93407 A14 1.59360 -0.00417 0.00000 -0.09767 -0.09658 1.49702 A15 1.56445 -0.00165 0.00000 0.04028 0.04038 1.60482 A16 2.13492 0.00001 0.00000 0.01339 0.01479 2.14971 A17 2.04704 0.00066 0.00000 0.03188 0.02968 2.07672 A18 2.02935 -0.00078 0.00000 -0.04079 -0.04003 1.98932 A19 1.91999 0.00198 0.00000 -0.03041 -0.03451 1.88548 A20 2.11543 -0.00005 0.00000 -0.01572 -0.01536 2.10007 A21 2.05527 0.00199 0.00000 0.02661 0.02695 2.08223 A22 1.59400 -0.00072 0.00000 0.05765 0.06026 1.65426 A23 1.52368 -0.00235 0.00000 -0.00693 -0.00555 1.51813 A24 2.04818 -0.00169 0.00000 -0.01971 -0.02014 2.02805 A25 1.69769 -0.00203 0.00000 0.00579 0.00457 1.70226 A26 2.05515 0.00232 0.00000 0.05015 0.05035 2.10551 A27 2.14149 0.00032 0.00000 -0.02630 -0.02688 2.11461 A28 1.78068 0.00109 0.00000 0.01686 0.01691 1.79759 A29 1.57095 -0.00219 0.00000 -0.04056 -0.04128 1.52967 A30 2.02286 -0.00148 0.00000 -0.01886 -0.01864 2.00422 D1 0.04647 0.00007 0.00000 0.02209 0.02139 0.06786 D2 -2.81383 -0.00104 0.00000 -0.04195 -0.04140 -2.85524 D3 2.90242 0.00161 0.00000 0.10556 0.10394 3.00636 D4 0.04212 0.00051 0.00000 0.04152 0.04115 0.08326 D5 1.02427 -0.00182 0.00000 0.04957 0.04851 1.07278 D6 2.90444 -0.00105 0.00000 0.08788 0.08808 2.99253 D7 -0.62870 0.00209 0.00000 0.09930 0.09919 -0.52951 D8 -1.83142 -0.00271 0.00000 -0.02906 -0.03051 -1.86193 D9 0.04875 -0.00194 0.00000 0.00925 0.00907 0.05782 D10 2.79879 0.00119 0.00000 0.02067 0.02018 2.81897 D11 -1.05645 0.00337 0.00000 0.07073 0.07026 -0.98619 D12 -3.00082 0.00383 0.00000 0.14801 0.14872 -2.85210 D13 0.62248 -0.00117 0.00000 0.07119 0.07116 0.69364 D14 1.80258 0.00385 0.00000 0.12901 0.12862 1.93120 D15 -0.14179 0.00431 0.00000 0.20629 0.20708 0.06529 D16 -2.80167 -0.00069 0.00000 0.12947 0.12952 -2.67215 D17 0.74373 0.00068 0.00000 -0.12735 -0.12747 0.61626 D18 -1.43650 0.00094 0.00000 -0.11079 -0.11098 -1.54749 D19 2.81735 0.00178 0.00000 -0.07048 -0.06970 2.74766 D20 2.87937 0.00157 0.00000 -0.13100 -0.13025 2.74913 D21 0.69914 0.00183 0.00000 -0.11444 -0.11376 0.58538 D22 -1.33019 0.00267 0.00000 -0.07413 -0.07247 -1.40267 D23 -1.39394 0.00030 0.00000 -0.11355 -0.11365 -1.50758 D24 2.70901 0.00056 0.00000 -0.09698 -0.09716 2.61185 D25 0.67968 0.00140 0.00000 -0.05668 -0.05587 0.62381 D26 0.18100 0.00071 0.00000 0.13328 0.13527 0.31627 D27 -1.64189 0.00025 0.00000 0.08947 0.09108 -1.55081 D28 1.88722 -0.00011 0.00000 0.11891 0.11934 2.00656 D29 1.99712 -0.00041 0.00000 0.04436 0.04483 2.04195 D30 0.17423 -0.00088 0.00000 0.00054 0.00064 0.17487 D31 -2.57985 -0.00124 0.00000 0.02998 0.02890 -2.55095 D32 -1.55782 -0.00092 0.00000 0.04733 0.04832 -1.50949 D33 2.90248 -0.00139 0.00000 0.00352 0.00414 2.90661 D34 0.14839 -0.00174 0.00000 0.03296 0.03240 0.18079 D35 -1.04553 0.00055 0.00000 -0.11707 -0.11608 -1.16162 D36 3.13501 -0.00155 0.00000 -0.17662 -0.17627 2.95874 D37 1.10119 0.00038 0.00000 -0.14936 -0.14877 0.95242 D38 1.11962 0.00071 0.00000 -0.11644 -0.11598 1.00365 D39 -0.98301 -0.00140 0.00000 -0.17599 -0.17616 -1.15918 D40 -3.01683 0.00053 0.00000 -0.14873 -0.14867 3.11768 D41 -3.11589 -0.00096 0.00000 -0.13855 -0.13811 3.02919 D42 1.06465 -0.00306 0.00000 -0.19810 -0.19829 0.86636 D43 -0.96917 -0.00113 0.00000 -0.17084 -0.17080 -1.13996 Item Value Threshold Converged? Maximum Force 0.020853 0.000450 NO RMS Force 0.003874 0.000300 NO Maximum Displacement 0.256881 0.001800 NO RMS Displacement 0.086762 0.001200 NO Predicted change in Energy=-4.647017D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067449 0.147675 0.723798 2 6 0 -1.108415 0.218662 -0.664793 3 6 0 -0.175761 -0.426274 -1.471834 4 6 0 1.644114 0.466860 -0.642965 5 6 0 1.516226 0.669061 0.709466 6 6 0 -0.045894 -0.506865 1.388108 7 1 0 -1.762638 0.791782 1.291379 8 1 0 -1.780117 0.976847 -1.106456 9 1 0 -0.075621 -0.130897 -2.524077 10 1 0 1.495302 1.260533 -1.385029 11 1 0 2.262841 -0.369842 -1.000953 12 1 0 1.096392 1.608914 1.092384 13 1 0 2.161830 0.108546 1.400804 14 1 0 0.047618 -0.435438 2.480650 15 1 0 0.465453 -1.367133 0.936862 16 1 0 0.186624 -1.432935 -1.227345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391007 0.000000 3 C 2.438304 1.391798 0.000000 4 C 3.053276 2.763783 2.190127 0.000000 5 C 2.635797 2.996696 2.969958 1.373430 0.000000 6 C 1.383223 2.422755 2.864023 2.815941 2.069680 7 H 1.104676 2.140813 3.411332 3.931059 3.332361 8 H 2.131959 1.105031 2.162454 3.492888 3.776000 9 H 3.407347 2.155411 1.097493 2.617897 3.691844 10 H 3.500471 2.895441 2.375986 1.096686 2.176507 11 H 3.785950 3.438707 2.484289 1.100476 2.135951 12 H 2.636908 3.143509 3.512205 2.148424 1.098276 13 H 3.299714 3.869538 3.741981 2.138554 1.099514 14 H 2.161001 3.414391 3.958802 3.622142 2.552219 15 H 2.165601 2.749019 2.664242 2.692327 2.302590 16 H 2.806775 2.172870 1.097481 2.464751 3.152374 6 7 8 9 10 6 C 0.000000 7 H 2.154773 0.000000 8 H 3.381091 2.405029 0.000000 9 H 3.930321 4.272595 2.478317 0.000000 10 H 3.631703 4.242294 3.299462 2.387741 0.000000 11 H 3.325153 4.775838 4.262653 2.800965 1.842485 12 H 2.422559 2.980161 3.675420 4.180831 2.533392 13 H 2.291930 3.985001 4.751763 4.524181 3.087426 14 H 1.098861 2.489470 4.266438 5.015499 4.462687 15 H 1.097798 3.122657 3.835619 3.714719 3.654640 16 H 2.784288 3.884966 3.112834 1.856230 2.998712 11 12 13 14 15 11 H 0.000000 12 H 3.107754 0.000000 13 H 2.451019 1.865847 0.000000 14 H 4.127114 2.684508 2.435545 0.000000 15 H 2.824945 3.046166 2.295772 1.850925 0.000000 16 H 2.343522 3.932133 3.631084 3.842336 2.183086 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990869 1.030735 0.230971 2 6 0 1.398471 -0.296305 0.318873 3 6 0 0.825045 -1.304568 -0.450342 4 6 0 -1.261324 -1.029495 0.156335 5 6 0 -1.538020 0.299662 0.363918 6 6 0 -0.067220 1.414143 -0.573236 7 1 0 1.403909 1.744292 0.966189 8 1 0 2.048056 -0.563723 1.171879 9 1 0 0.974168 -2.353572 -0.164257 10 1 0 -1.032219 -1.728795 0.969485 11 1 0 -1.630947 -1.514441 -0.759772 12 1 0 -1.379301 0.751329 1.352358 13 1 0 -2.259538 0.807929 -0.291833 14 1 0 -0.464634 2.437514 -0.525606 15 1 0 -0.305856 0.869354 -1.495959 16 1 0 0.559431 -1.134920 -1.501595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3544938 3.8747614 2.4632193 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2655413707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_DA_1_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.964590 0.012125 -0.009030 -0.263321 Ang= 30.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.115072278667 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0054 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 -0.000954984 -0.001419838 0.009128320 2 6 0.010033266 -0.002069663 -0.016226800 3 6 -0.010964043 0.008386709 0.010954485 4 6 0.001619988 -0.004560306 -0.010428190 5 6 0.002486513 0.002895305 0.003653274 6 6 -0.005620064 0.000054790 -0.001253015 7 1 0.000625148 -0.001846639 0.000291543 8 1 0.000668363 -0.002029764 -0.001454763 9 1 -0.000644003 -0.001298981 -0.000778089 10 1 -0.002522419 0.002440489 0.001866610 11 1 0.000027629 -0.000418435 -0.000724882 12 1 0.001812565 0.001730659 0.000857638 13 1 0.002316582 0.000958214 0.002223193 14 1 -0.000702053 0.000779576 -0.000139611 15 1 -0.001811148 -0.005166986 0.000061884 16 1 0.003628661 0.001564871 0.001968404 ------------------------------------------------------------------- Cartesian Forces: Max 0.016226800 RMS 0.004692449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014879495 RMS 0.002575801 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10172 -0.00476 0.00873 0.01151 0.01331 Eigenvalues --- 0.01679 0.01952 0.02282 0.02593 0.02832 Eigenvalues --- 0.03088 0.03586 0.03714 0.04109 0.04358 Eigenvalues --- 0.04738 0.05008 0.05304 0.06226 0.06429 Eigenvalues --- 0.06877 0.08586 0.09738 0.09906 0.10452 Eigenvalues --- 0.10529 0.17436 0.21291 0.34966 0.35280 Eigenvalues --- 0.35356 0.35604 0.37934 0.38155 0.38250 Eigenvalues --- 0.38368 0.38720 0.39005 0.45665 0.56075 Eigenvalues --- 1.12729 1.24761 Eigenvectors required to have negative eigenvalues: R12 R6 D31 D33 D10 1 0.61194 0.59091 -0.17625 0.17340 0.16408 D7 D16 D13 R4 D28 1 0.15198 -0.14605 -0.13318 -0.09736 -0.09030 RFO step: Lambda0=1.714008939D-04 Lambda=-6.60447412D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.05713970 RMS(Int)= 0.00119050 Iteration 2 RMS(Cart)= 0.00175030 RMS(Int)= 0.00036876 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00036876 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62862 0.00742 0.00000 0.00160 0.00196 2.63058 R2 2.61391 -0.00256 0.00000 -0.01299 -0.01284 2.60107 R3 2.08754 -0.00132 0.00000 -0.00210 -0.00210 2.08544 R4 2.63012 -0.01488 0.00000 -0.00732 -0.00710 2.62301 R5 2.08821 -0.00122 0.00000 -0.00078 -0.00078 2.08743 R6 4.13874 -0.00234 0.00000 -0.18586 -0.18582 3.95292 R7 2.07396 0.00034 0.00000 0.00297 0.00297 2.07693 R8 2.07394 0.00020 0.00000 -0.00139 -0.00139 2.07254 R9 2.59541 0.00738 0.00000 -0.00079 -0.00110 2.59430 R10 2.07244 0.00085 0.00000 0.00336 0.00336 2.07579 R11 2.07960 0.00057 0.00000 -0.00067 -0.00067 2.07892 R12 3.91113 0.00824 0.00000 0.18912 0.18882 4.09995 R13 2.07544 0.00109 0.00000 0.00180 0.00180 2.07724 R14 2.07778 0.00227 0.00000 0.00024 0.00024 2.07803 R15 2.07655 -0.00015 0.00000 -0.00238 -0.00238 2.07417 R16 2.07454 0.00318 0.00000 0.00584 0.00584 2.08038 A1 2.12390 -0.00167 0.00000 -0.01223 -0.01258 2.11132 A2 2.05400 0.00167 0.00000 0.00560 0.00551 2.05950 A3 2.08739 0.00012 0.00000 0.01269 0.01263 2.10002 A4 2.13585 -0.00001 0.00000 -0.00130 -0.00153 2.13432 A5 2.03970 0.00249 0.00000 0.01245 0.01243 2.05213 A6 2.08692 -0.00229 0.00000 -0.00578 -0.00586 2.08106 A7 1.71975 0.00483 0.00000 0.05712 0.05680 1.77655 A8 2.08561 -0.00154 0.00000 -0.00087 -0.00084 2.08477 A9 2.11429 0.00133 0.00000 0.02065 0.02124 2.13553 A10 1.74902 -0.00087 0.00000 -0.01031 -0.01067 1.73835 A11 1.58616 -0.00445 0.00000 -0.05144 -0.05173 1.53443 A12 2.01565 0.00034 0.00000 -0.01920 -0.01986 1.99579 A13 1.93407 -0.00064 0.00000 0.02967 0.02865 1.96272 A14 1.49702 0.00053 0.00000 -0.02531 -0.02459 1.47243 A15 1.60482 -0.00010 0.00000 0.00774 0.00761 1.61243 A16 2.14971 -0.00141 0.00000 -0.01157 -0.01147 2.13824 A17 2.07672 0.00052 0.00000 0.00725 0.00712 2.08384 A18 1.98932 0.00105 0.00000 -0.00139 -0.00141 1.98791 A19 1.88548 -0.00330 0.00000 -0.04999 -0.05095 1.83453 A20 2.10007 -0.00036 0.00000 -0.01044 -0.01004 2.09003 A21 2.08223 0.00101 0.00000 0.01388 0.01461 2.09683 A22 1.65426 0.00218 0.00000 0.03810 0.03812 1.69238 A23 1.51813 0.00203 0.00000 0.03373 0.03455 1.55268 A24 2.02805 -0.00097 0.00000 -0.01118 -0.01229 2.01576 A25 1.70226 0.00114 0.00000 -0.03204 -0.03255 1.66971 A26 2.10551 -0.00040 0.00000 0.02370 0.02395 2.12946 A27 2.11461 -0.00077 0.00000 -0.02482 -0.02465 2.08997 A28 1.79759 -0.00054 0.00000 0.00945 0.00991 1.80750 A29 1.52967 0.00228 0.00000 0.03714 0.03710 1.56677 A30 2.00422 0.00012 0.00000 -0.00460 -0.00501 1.99921 D1 0.06786 -0.00136 0.00000 -0.04630 -0.04619 0.02167 D2 -2.85524 -0.00205 0.00000 -0.07361 -0.07373 -2.92896 D3 3.00636 -0.00068 0.00000 -0.01077 -0.01074 2.99562 D4 0.08326 -0.00137 0.00000 -0.03808 -0.03827 0.04500 D5 1.07278 0.00072 0.00000 -0.00410 -0.00396 1.06882 D6 2.99253 0.00070 0.00000 -0.00590 -0.00606 2.98646 D7 -0.52951 -0.00254 0.00000 -0.02459 -0.02454 -0.55405 D8 -1.86193 -0.00014 0.00000 -0.03941 -0.03933 -1.90126 D9 0.05782 -0.00017 0.00000 -0.04122 -0.04144 0.01638 D10 2.81897 -0.00341 0.00000 -0.05991 -0.05992 2.75905 D11 -0.98619 -0.00056 0.00000 0.00942 0.00925 -0.97694 D12 -2.85210 -0.00210 0.00000 -0.01435 -0.01448 -2.86659 D13 0.69364 -0.00254 0.00000 -0.01157 -0.01141 0.68223 D14 1.93120 0.00072 0.00000 0.03965 0.03943 1.97063 D15 0.06529 -0.00081 0.00000 0.01588 0.01570 0.08099 D16 -2.67215 -0.00126 0.00000 0.01866 0.01877 -2.65338 D17 0.61626 0.00072 0.00000 -0.06372 -0.06450 0.55176 D18 -1.54749 0.00213 0.00000 -0.04580 -0.04628 -1.59377 D19 2.74766 0.00108 0.00000 -0.04379 -0.04420 2.70346 D20 2.74913 0.00033 0.00000 -0.05008 -0.05057 2.69856 D21 0.58538 0.00174 0.00000 -0.03216 -0.03235 0.55302 D22 -1.40267 0.00068 0.00000 -0.03015 -0.03026 -1.43293 D23 -1.50758 -0.00035 0.00000 -0.08148 -0.08128 -1.58886 D24 2.61185 0.00107 0.00000 -0.06357 -0.06306 2.54879 D25 0.62381 0.00001 0.00000 -0.06156 -0.06097 0.56284 D26 0.31627 -0.00027 0.00000 0.05676 0.05674 0.37301 D27 -1.55081 -0.00050 0.00000 0.04935 0.04935 -1.50146 D28 2.00656 0.00060 0.00000 0.07294 0.07275 2.07930 D29 2.04195 -0.00073 0.00000 0.03986 0.03971 2.08166 D30 0.17487 -0.00097 0.00000 0.03245 0.03232 0.20719 D31 -2.55095 0.00013 0.00000 0.05604 0.05571 -2.49524 D32 -1.50949 0.00001 0.00000 0.02316 0.02319 -1.48630 D33 2.90661 -0.00023 0.00000 0.01576 0.01581 2.92242 D34 0.18079 0.00087 0.00000 0.03935 0.03920 0.21999 D35 -1.16162 0.00103 0.00000 -0.04434 -0.04391 -1.20552 D36 2.95874 0.00121 0.00000 -0.06099 -0.06066 2.89808 D37 0.95242 0.00059 0.00000 -0.06559 -0.06563 0.88680 D38 1.00365 0.00056 0.00000 -0.05474 -0.05505 0.94859 D39 -1.15918 0.00073 0.00000 -0.07139 -0.07181 -1.23099 D40 3.11768 0.00011 0.00000 -0.07599 -0.07677 3.04091 D41 3.02919 -0.00032 0.00000 -0.06437 -0.06366 2.96552 D42 0.86636 -0.00014 0.00000 -0.08102 -0.08042 0.78594 D43 -1.13996 -0.00076 0.00000 -0.08562 -0.08538 -1.22534 Item Value Threshold Converged? Maximum Force 0.014879 0.000450 NO RMS Force 0.002576 0.000300 NO Maximum Displacement 0.174170 0.001800 NO RMS Displacement 0.057264 0.001200 NO Predicted change in Energy=-3.077390D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084006 0.143896 0.745893 2 6 0 -1.098786 0.234103 -0.643147 3 6 0 -0.136974 -0.376483 -1.436088 4 6 0 1.630718 0.429447 -0.660617 5 6 0 1.538328 0.701382 0.681852 6 6 0 -0.087023 -0.543195 1.400484 7 1 0 -1.795356 0.768355 1.313245 8 1 0 -1.793994 0.960156 -1.101098 9 1 0 -0.031094 -0.073119 -2.487135 10 1 0 1.489242 1.200321 -1.430266 11 1 0 2.225593 -0.432562 -0.997255 12 1 0 1.126846 1.664265 1.016281 13 1 0 2.210043 0.200713 1.394133 14 1 0 0.024410 -0.507256 2.491823 15 1 0 0.377817 -1.418879 0.921888 16 1 0 0.264741 -1.371647 -1.209995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392044 0.000000 3 C 2.434892 1.388039 0.000000 4 C 3.070754 2.736541 2.091797 0.000000 5 C 2.681702 2.988033 2.907593 1.372846 0.000000 6 C 1.376429 2.409208 2.841906 2.853910 2.169601 7 H 1.103566 2.144319 3.408770 3.968497 3.393610 8 H 2.140500 1.104621 2.155119 3.493469 3.788171 9 H 3.407079 2.152822 1.099063 2.519992 3.620140 10 H 3.531756 2.872459 2.265154 1.098463 2.170803 11 H 3.784747 3.409007 2.403631 1.100119 2.139523 12 H 2.696757 3.122900 3.431619 2.142580 1.099229 13 H 3.357707 3.885869 3.721800 2.147076 1.099644 14 H 2.168146 3.411630 3.933399 3.659988 2.651179 15 H 2.147130 2.713308 2.629002 2.736858 2.428973 16 H 2.818064 2.181503 1.096743 2.326296 3.081973 6 7 8 9 10 6 C 0.000000 7 H 2.155499 0.000000 8 H 3.381084 2.421950 0.000000 9 H 3.916335 4.273592 2.469124 0.000000 10 H 3.679348 4.301398 3.308424 2.247230 0.000000 11 H 3.333104 4.790474 4.255294 2.727925 1.842828 12 H 2.548327 3.070848 3.675645 4.078389 2.516380 13 H 2.414529 4.046231 4.778624 4.490202 3.081558 14 H 1.097601 2.515508 4.285904 4.998157 4.521541 15 H 1.100888 3.108028 3.803820 3.687779 3.691626 16 H 2.761281 3.897480 3.112483 1.845204 2.857086 11 12 13 14 15 11 H 0.000000 12 H 3.107774 0.000000 13 H 2.473866 1.859590 0.000000 14 H 4.126069 2.847472 2.546200 0.000000 15 H 2.840811 3.174230 2.490612 1.849499 0.000000 16 H 2.184509 3.862162 3.610817 3.808988 2.135403 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 1.353043 0.524329 0.240534 2 6 0 1.132070 -0.847874 0.318096 3 6 0 0.156617 -1.485580 -0.435878 4 6 0 -1.563665 -0.426796 0.107465 5 6 0 -1.298972 0.887376 0.403430 6 6 0 0.585994 1.320009 -0.579883 7 1 0 2.045919 0.979523 0.968943 8 1 0 1.630265 -1.400751 1.134378 9 1 0 -0.159540 -2.501931 -0.161991 10 1 0 -1.662386 -1.198350 0.883080 11 1 0 -2.070913 -0.676152 -0.836347 12 1 0 -0.985961 1.165225 1.419860 13 1 0 -1.766832 1.690687 -0.183950 14 1 0 0.646417 2.415537 -0.549951 15 1 0 0.184985 0.909586 -1.519404 16 1 0 -0.052477 -1.212153 -1.477205 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3803926 3.8588778 2.4708530 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3071824885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_DA_1_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976280 -0.007625 0.000960 0.216376 Ang= -25.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.115611481818 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 1.0054 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 -0.002903478 0.000454585 0.006815313 2 6 0.003214872 -0.000283467 -0.013612846 3 6 -0.009808968 0.002728126 0.003697622 4 6 0.004989618 -0.000045247 -0.008677073 5 6 0.000967135 -0.000010724 0.005292465 6 6 0.002376019 -0.001541847 0.000597777 7 1 0.001096472 -0.000494107 0.000355604 8 1 0.001195730 -0.000877160 -0.000378914 9 1 -0.002577640 -0.001537072 -0.001670394 10 1 0.000783478 0.004699121 0.001884384 11 1 0.003200868 -0.000092579 0.000197397 12 1 -0.000988544 -0.001182915 0.001548213 13 1 -0.003131728 -0.002124797 0.001441113 14 1 -0.000420027 0.002327945 -0.000548185 15 1 0.002930086 0.000525711 0.000884078 16 1 -0.000923893 -0.002545572 0.002173447 ------------------------------------------------------------------- Cartesian Forces: Max 0.013612846 RMS 0.003555158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009995989 RMS 0.002302867 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10135 -0.00487 0.01102 0.01199 0.01640 Eigenvalues --- 0.01884 0.02092 0.02526 0.02674 0.02815 Eigenvalues --- 0.03185 0.03591 0.03745 0.04202 0.04515 Eigenvalues --- 0.04999 0.05295 0.06218 0.06431 0.06814 Eigenvalues --- 0.08050 0.08608 0.09732 0.10000 0.10568 Eigenvalues --- 0.10579 0.17465 0.21321 0.34965 0.35283 Eigenvalues --- 0.35357 0.35604 0.37936 0.38179 0.38283 Eigenvalues --- 0.38393 0.38726 0.39021 0.45704 0.56077 Eigenvalues --- 1.12687 1.24883 Eigenvectors required to have negative eigenvalues: R12 R6 D33 D31 D10 1 0.62735 0.57498 0.17379 -0.17360 0.15917 D7 D16 D13 R4 D29 1 0.14899 -0.14721 -0.13514 -0.09863 -0.09055 RFO step: Lambda0=1.312499954D-04 Lambda=-4.88200127D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08744452 RMS(Int)= 0.00416015 Iteration 2 RMS(Cart)= 0.00544521 RMS(Int)= 0.00138860 Iteration 3 RMS(Cart)= 0.00000575 RMS(Int)= 0.00138859 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00138859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63058 0.00808 0.00000 0.00459 0.00586 2.63644 R2 2.60107 0.00202 0.00000 0.00138 0.00247 2.60354 R3 2.08544 -0.00080 0.00000 -0.00193 -0.00193 2.08351 R4 2.62301 -0.00725 0.00000 -0.01242 -0.01219 2.61083 R5 2.08743 -0.00117 0.00000 -0.00318 -0.00318 2.08425 R6 3.95292 0.01000 0.00000 0.06070 0.06023 4.01315 R7 2.07693 0.00092 0.00000 -0.00088 -0.00088 2.07605 R8 2.07254 0.00242 0.00000 0.00413 0.00413 2.07668 R9 2.59430 0.00801 0.00000 0.00769 0.00651 2.60082 R10 2.07579 0.00188 0.00000 -0.00051 -0.00051 2.07528 R11 2.07892 0.00174 0.00000 0.00051 0.00051 2.07943 R12 4.09995 -0.00406 0.00000 -0.07630 -0.07676 4.02319 R13 2.07724 -0.00020 0.00000 0.00041 0.00041 2.07765 R14 2.07803 -0.00001 0.00000 0.00213 0.00213 2.08016 R15 2.07417 -0.00051 0.00000 0.00228 0.00228 2.07645 R16 2.08038 0.00043 0.00000 0.00071 0.00071 2.08109 A1 2.11132 0.00003 0.00000 0.00539 0.00427 2.11559 A2 2.05950 0.00098 0.00000 0.00350 0.00386 2.06337 A3 2.10002 -0.00105 0.00000 -0.01137 -0.01083 2.08919 A4 2.13432 0.00009 0.00000 -0.00569 -0.00764 2.12669 A5 2.05213 0.00099 0.00000 0.00589 0.00678 2.05890 A6 2.08106 -0.00100 0.00000 -0.00113 -0.00020 2.08086 A7 1.77655 0.00163 0.00000 -0.02392 -0.02705 1.74950 A8 2.08477 -0.00173 0.00000 -0.00358 -0.00237 2.08240 A9 2.13553 -0.00024 0.00000 -0.01116 -0.01169 2.12384 A10 1.73835 0.00170 0.00000 0.01539 0.01685 1.75520 A11 1.53443 -0.00023 0.00000 0.01674 0.01736 1.55179 A12 1.99579 0.00081 0.00000 0.01267 0.01228 2.00807 A13 1.96272 -0.00480 0.00000 -0.00628 -0.01274 1.94997 A14 1.47243 0.00389 0.00000 0.04387 0.04730 1.51973 A15 1.61243 0.00328 0.00000 -0.03486 -0.03290 1.57953 A16 2.13824 -0.00156 0.00000 -0.01455 -0.01502 2.12322 A17 2.08384 -0.00052 0.00000 0.00149 0.00225 2.08609 A18 1.98791 0.00145 0.00000 0.01329 0.01358 2.00149 A19 1.83453 0.00327 0.00000 0.05226 0.04612 1.88065 A20 2.09003 -0.00041 0.00000 -0.00063 0.00042 2.09045 A21 2.09683 0.00164 0.00000 -0.00972 -0.00965 2.08719 A22 1.69238 -0.00178 0.00000 -0.05278 -0.05063 1.64175 A23 1.55268 -0.00371 0.00000 0.00554 0.00861 1.56129 A24 2.01576 -0.00040 0.00000 0.00741 0.00689 2.02265 A25 1.66971 0.00059 0.00000 0.04464 0.04225 1.71196 A26 2.12946 -0.00083 0.00000 -0.02788 -0.02711 2.10235 A27 2.08997 0.00132 0.00000 0.01852 0.01820 2.10816 A28 1.80750 -0.00082 0.00000 -0.01521 -0.01334 1.79416 A29 1.56677 -0.00144 0.00000 -0.01317 -0.01335 1.55342 A30 1.99921 0.00018 0.00000 0.00350 0.00322 2.00243 D1 0.02167 0.00075 0.00000 0.00113 0.00101 0.02267 D2 -2.92896 0.00039 0.00000 0.00681 0.00725 -2.92171 D3 2.99562 0.00037 0.00000 -0.01669 -0.01740 2.97822 D4 0.04500 0.00002 0.00000 -0.01101 -0.01116 0.03384 D5 1.06882 0.00003 0.00000 -0.00844 -0.00940 1.05942 D6 2.98646 -0.00084 0.00000 -0.00504 -0.00603 2.98043 D7 -0.55405 0.00119 0.00000 -0.02134 -0.02162 -0.57567 D8 -1.90126 0.00022 0.00000 0.00833 0.00784 -1.89342 D9 0.01638 -0.00065 0.00000 0.01173 0.01122 0.02760 D10 2.75905 0.00138 0.00000 -0.00458 -0.00437 2.75468 D11 -0.97694 0.00007 0.00000 -0.03162 -0.03055 -1.00749 D12 -2.86659 -0.00239 0.00000 -0.03304 -0.03226 -2.89885 D13 0.68223 0.00079 0.00000 -0.02993 -0.03000 0.65223 D14 1.97063 0.00064 0.00000 -0.03667 -0.03615 1.93449 D15 0.08099 -0.00182 0.00000 -0.03809 -0.03786 0.04313 D16 -2.65338 0.00136 0.00000 -0.03498 -0.03560 -2.68898 D17 0.55176 0.00114 0.00000 0.17387 0.17261 0.72437 D18 -1.59377 0.00190 0.00000 0.17191 0.17066 -1.42311 D19 2.70346 0.00072 0.00000 0.15534 0.15500 2.85846 D20 2.69856 0.00044 0.00000 0.16747 0.16677 2.86533 D21 0.55302 0.00120 0.00000 0.16551 0.16482 0.71785 D22 -1.43293 0.00003 0.00000 0.14894 0.14916 -1.28377 D23 -1.58886 0.00129 0.00000 0.18372 0.18331 -1.40555 D24 2.54879 0.00205 0.00000 0.18176 0.18137 2.73015 D25 0.56284 0.00087 0.00000 0.16520 0.16570 0.72854 D26 0.37301 0.00047 0.00000 -0.17917 -0.18012 0.19289 D27 -1.50146 0.00063 0.00000 -0.14909 -0.14872 -1.65018 D28 2.07930 -0.00140 0.00000 -0.14334 -0.14448 1.93483 D29 2.08166 0.00133 0.00000 -0.13438 -0.13588 1.94578 D30 0.20719 0.00149 0.00000 -0.10430 -0.10448 0.10271 D31 -2.49524 -0.00054 0.00000 -0.09855 -0.10024 -2.59547 D32 -1.48630 -0.00005 0.00000 -0.13048 -0.13033 -1.61663 D33 2.92242 0.00011 0.00000 -0.10040 -0.09893 2.82349 D34 0.21999 -0.00192 0.00000 -0.09465 -0.09469 0.12531 D35 -1.20552 0.00041 0.00000 0.14367 0.14498 -1.06054 D36 2.89808 0.00132 0.00000 0.16165 0.16265 3.06074 D37 0.88680 0.00160 0.00000 0.16317 0.16404 1.05083 D38 0.94859 0.00031 0.00000 0.13862 0.13862 1.08722 D39 -1.23099 0.00122 0.00000 0.15659 0.15629 -1.07469 D40 3.04091 0.00150 0.00000 0.15812 0.15767 -3.08460 D41 2.96552 -0.00064 0.00000 0.14477 0.14484 3.11036 D42 0.78594 0.00027 0.00000 0.16274 0.16251 0.94845 D43 -1.22534 0.00056 0.00000 0.16427 0.16389 -1.06145 Item Value Threshold Converged? Maximum Force 0.009996 0.000450 NO RMS Force 0.002303 0.000300 NO Maximum Displacement 0.317138 0.001800 NO RMS Displacement 0.086918 0.001200 NO Predicted change in Energy=-3.749672D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088058 0.163002 0.719473 2 6 0 -1.100296 0.209793 -0.674834 3 6 0 -0.136559 -0.425426 -1.434111 4 6 0 1.616042 0.498398 -0.669316 5 6 0 1.563748 0.635859 0.699096 6 6 0 -0.092981 -0.501023 1.402884 7 1 0 -1.786961 0.814892 1.269185 8 1 0 -1.787110 0.921826 -1.162450 9 1 0 -0.044375 -0.180131 -2.501000 10 1 0 1.398427 1.338998 -1.341673 11 1 0 2.238355 -0.294214 -1.111300 12 1 0 1.205290 1.577097 1.139954 13 1 0 2.232875 0.032890 1.331868 14 1 0 -0.007660 -0.405565 2.494208 15 1 0 0.373287 -1.405425 0.981654 16 1 0 0.276482 -1.401474 -1.143638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395146 0.000000 3 C 2.426834 1.381591 0.000000 4 C 3.058330 2.731632 2.123670 0.000000 5 C 2.693712 3.027597 2.927105 1.376293 0.000000 6 C 1.377736 2.415958 2.838336 2.865941 2.128983 7 H 1.102546 2.148689 3.401474 3.929171 3.403572 8 H 2.146188 1.102939 2.147837 3.464667 3.843876 9 H 3.402714 2.145202 1.098599 2.563679 3.673216 10 H 3.437135 2.821949 2.340496 1.098193 2.164827 11 H 3.824369 3.404572 2.400342 1.100389 2.144216 12 H 2.726888 3.237083 3.526538 2.146106 1.099444 13 H 3.379431 3.894634 3.670819 2.145208 1.100773 14 H 2.154116 3.408130 3.930484 3.668984 2.603135 15 H 2.159683 2.743050 2.656362 2.809748 2.379889 16 H 2.789398 2.170593 1.098930 2.372533 3.033718 6 7 8 9 10 6 C 0.000000 7 H 2.149203 0.000000 8 H 3.387552 2.433985 0.000000 9 H 3.917351 4.270945 2.458282 0.000000 10 H 3.625268 4.151862 3.217732 2.394467 0.000000 11 H 3.434970 4.806245 4.205442 2.674909 1.850928 12 H 2.464391 3.090506 3.832089 4.231556 2.500493 13 H 2.387408 4.095673 4.813742 4.463420 3.090314 14 H 1.098809 2.481152 4.277799 5.000427 4.442361 15 H 1.101264 3.111133 3.831526 3.715463 3.739066 16 H 2.726186 3.871923 3.107489 1.853930 2.967855 11 12 13 14 15 11 H 0.000000 12 H 3.104380 0.000000 13 H 2.464974 1.864762 0.000000 14 H 4.249314 2.690019 2.561889 0.000000 15 H 3.015580 3.100440 2.376861 1.852744 0.000000 16 H 2.253001 3.866441 3.465978 3.782393 2.127499 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 1.236602 0.740599 0.258997 2 6 0 1.271069 -0.653374 0.304640 3 6 0 0.430603 -1.429205 -0.470276 4 6 0 -1.457198 -0.705254 0.179398 5 6 0 -1.455175 0.663250 0.325596 6 6 0 0.339052 1.406628 -0.546588 7 1 0 1.817240 1.301372 1.009997 8 1 0 1.852577 -1.130241 1.111437 9 1 0 0.324969 -2.498964 -0.243614 10 1 0 -1.354920 -1.377123 1.042045 11 1 0 -1.943158 -1.156052 -0.698942 12 1 0 -1.252412 1.106752 1.310975 13 1 0 -2.038745 1.285067 -0.370460 14 1 0 0.217265 2.495478 -0.463199 15 1 0 0.023760 0.980347 -1.511813 16 1 0 0.163711 -1.142493 -1.497024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3745740 3.8592276 2.4550800 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2312983971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_DA_1_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995979 0.001503 0.001254 -0.089569 Ang= 10.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.112619763351 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0053 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 -0.001817245 0.001272125 0.003342128 2 6 0.001244570 0.001326374 -0.005722317 3 6 -0.004915654 -0.000180857 0.000580178 4 6 0.003001938 -0.000497677 -0.005411505 5 6 0.001676643 0.000696905 0.001990786 6 6 0.000056385 -0.002939372 0.001900924 7 1 -0.000071992 -0.000327310 0.000038914 8 1 -0.000163305 -0.000312823 -0.000057444 9 1 -0.000266852 -0.001361109 -0.001052043 10 1 -0.000250091 0.002214961 0.001153739 11 1 0.001474235 0.000286283 -0.000245552 12 1 -0.000204189 -0.000890966 0.001224313 13 1 -0.001813091 -0.000287792 0.001179217 14 1 0.000582722 0.000983710 -0.000416419 15 1 0.000823845 0.000219834 0.000486330 16 1 0.000642083 -0.000202284 0.001008752 ------------------------------------------------------------------- Cartesian Forces: Max 0.005722317 RMS 0.001812196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005140631 RMS 0.001108489 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09873 0.00157 0.01055 0.01199 0.01231 Eigenvalues --- 0.01822 0.02024 0.02546 0.02764 0.02830 Eigenvalues --- 0.03259 0.03603 0.03742 0.04217 0.04519 Eigenvalues --- 0.05012 0.05316 0.06231 0.06431 0.06844 Eigenvalues --- 0.08336 0.08635 0.09763 0.09984 0.10552 Eigenvalues --- 0.10726 0.17487 0.21531 0.34966 0.35283 Eigenvalues --- 0.35358 0.35606 0.37945 0.38185 0.38294 Eigenvalues --- 0.38406 0.38730 0.39023 0.45757 0.56151 Eigenvalues --- 1.13025 1.25478 Eigenvectors required to have negative eigenvalues: R12 R6 D31 D33 D10 1 0.63736 0.56787 -0.18200 0.16302 0.15673 D7 D16 D13 D29 R4 1 0.15492 -0.13657 -0.13113 -0.10174 -0.09344 RFO step: Lambda0=7.958043261D-05 Lambda=-1.84725078D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05447407 RMS(Int)= 0.00193555 Iteration 2 RMS(Cart)= 0.00227968 RMS(Int)= 0.00062174 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00062174 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63644 0.00457 0.00000 0.00327 0.00345 2.63989 R2 2.60354 0.00239 0.00000 0.00438 0.00436 2.60790 R3 2.08351 -0.00013 0.00000 -0.00141 -0.00141 2.08211 R4 2.61083 -0.00095 0.00000 -0.00348 -0.00326 2.60757 R5 2.08425 -0.00007 0.00000 -0.00096 -0.00096 2.08329 R6 4.01315 0.00436 0.00000 0.01799 0.01799 4.03114 R7 2.07605 0.00070 0.00000 0.00080 0.00080 2.07685 R8 2.07668 0.00069 0.00000 0.00216 0.00216 2.07884 R9 2.60082 0.00514 0.00000 0.00493 0.00473 2.60555 R10 2.07528 0.00104 0.00000 0.00487 0.00487 2.08015 R11 2.07943 0.00073 0.00000 -0.00172 -0.00172 2.07772 R12 4.02319 0.00002 0.00000 -0.02748 -0.02760 3.99560 R13 2.07765 -0.00021 0.00000 -0.00044 -0.00044 2.07721 R14 2.08016 -0.00027 0.00000 -0.00168 -0.00168 2.07848 R15 2.07645 -0.00028 0.00000 -0.00182 -0.00182 2.07462 R16 2.08109 -0.00002 0.00000 -0.00040 -0.00040 2.08069 A1 2.11559 -0.00015 0.00000 -0.00236 -0.00353 2.11205 A2 2.06337 0.00013 0.00000 0.00186 0.00228 2.06565 A3 2.08919 0.00004 0.00000 0.00498 0.00542 2.09462 A4 2.12669 0.00005 0.00000 -0.00364 -0.00473 2.12196 A5 2.05890 0.00014 0.00000 0.00592 0.00610 2.06500 A6 2.08086 -0.00011 0.00000 0.00518 0.00528 2.08614 A7 1.74950 0.00086 0.00000 0.01195 0.01133 1.76083 A8 2.08240 -0.00031 0.00000 0.02054 0.02065 2.10305 A9 2.12384 0.00022 0.00000 -0.00013 -0.00033 2.12351 A10 1.75520 0.00042 0.00000 0.01021 0.00979 1.76499 A11 1.55179 -0.00089 0.00000 -0.03611 -0.03567 1.51612 A12 2.00807 -0.00007 0.00000 -0.01637 -0.01637 1.99170 A13 1.94997 -0.00218 0.00000 -0.06311 -0.06387 1.88611 A14 1.51973 0.00165 0.00000 0.05915 0.05788 1.57761 A15 1.57953 0.00147 0.00000 0.04945 0.04987 1.62939 A16 2.12322 -0.00080 0.00000 -0.04554 -0.04513 2.07809 A17 2.08609 -0.00009 0.00000 0.00373 0.00486 2.09095 A18 2.00149 0.00065 0.00000 0.02840 0.02605 2.02754 A19 1.88065 0.00170 0.00000 0.06848 0.06747 1.94811 A20 2.09045 0.00021 0.00000 0.01468 0.01554 2.10599 A21 2.08719 0.00098 0.00000 0.02151 0.02181 2.10900 A22 1.64175 -0.00113 0.00000 -0.06522 -0.06509 1.57666 A23 1.56129 -0.00183 0.00000 -0.02235 -0.02354 1.53775 A24 2.02265 -0.00075 0.00000 -0.03195 -0.03331 1.98933 A25 1.71196 -0.00001 0.00000 -0.00315 -0.00319 1.70877 A26 2.10235 0.00002 0.00000 0.00229 0.00258 2.10493 A27 2.10816 0.00045 0.00000 -0.00480 -0.00528 2.10288 A28 1.79416 -0.00051 0.00000 -0.02181 -0.02194 1.77221 A29 1.55342 -0.00047 0.00000 0.02647 0.02665 1.58007 A30 2.00243 -0.00007 0.00000 0.00213 0.00230 2.00474 D1 0.02267 -0.00006 0.00000 -0.02107 -0.02126 0.00141 D2 -2.92171 -0.00050 0.00000 -0.06518 -0.06552 -2.98724 D3 2.97822 0.00006 0.00000 0.00692 0.00694 2.98516 D4 0.03384 -0.00037 0.00000 -0.03720 -0.03732 -0.00349 D5 1.05942 -0.00009 0.00000 -0.01160 -0.01131 1.04810 D6 2.98043 -0.00072 0.00000 -0.03943 -0.03919 2.94125 D7 -0.57567 0.00038 0.00000 -0.04001 -0.03977 -0.61544 D8 -1.89342 -0.00023 0.00000 -0.03965 -0.03963 -1.93305 D9 0.02760 -0.00085 0.00000 -0.06748 -0.06751 -0.03991 D10 2.75468 0.00025 0.00000 -0.06806 -0.06809 2.68659 D11 -1.00749 -0.00007 0.00000 -0.02018 -0.02052 -1.02801 D12 -2.89885 -0.00103 0.00000 -0.04803 -0.04831 -2.94716 D13 0.65223 -0.00055 0.00000 -0.05589 -0.05616 0.59607 D14 1.93449 0.00040 0.00000 0.02454 0.02434 1.95882 D15 0.04313 -0.00055 0.00000 -0.00331 -0.00345 0.03968 D16 -2.68898 -0.00008 0.00000 -0.01117 -0.01130 -2.70028 D17 0.72437 0.00038 0.00000 0.07277 0.07216 0.79653 D18 -1.42311 0.00096 0.00000 0.10898 0.10989 -1.31322 D19 2.85846 0.00042 0.00000 0.08394 0.08267 2.94112 D20 2.86533 0.00048 0.00000 0.10221 0.10184 2.96717 D21 0.71785 0.00106 0.00000 0.13842 0.13957 0.85742 D22 -1.28377 0.00052 0.00000 0.11338 0.11234 -1.17142 D23 -1.40555 0.00026 0.00000 0.07908 0.07870 -1.32685 D24 2.73015 0.00084 0.00000 0.11529 0.11643 2.84658 D25 0.72854 0.00030 0.00000 0.09025 0.08920 0.81774 D26 0.19289 0.00020 0.00000 -0.07020 -0.07030 0.12260 D27 -1.65018 0.00035 0.00000 -0.04251 -0.04276 -1.69294 D28 1.93483 -0.00055 0.00000 -0.04524 -0.04498 1.88985 D29 1.94578 0.00038 0.00000 -0.06205 -0.06173 1.88405 D30 0.10271 0.00053 0.00000 -0.03436 -0.03419 0.06851 D31 -2.59547 -0.00038 0.00000 -0.03709 -0.03641 -2.63188 D32 -1.61663 -0.00014 0.00000 -0.09229 -0.09234 -1.70897 D33 2.82349 0.00001 0.00000 -0.06460 -0.06481 2.75868 D34 0.12531 -0.00089 0.00000 -0.06733 -0.06703 0.05828 D35 -1.06054 0.00017 0.00000 0.05104 0.05221 -1.00833 D36 3.06074 0.00032 0.00000 0.05680 0.05744 3.11818 D37 1.05083 0.00055 0.00000 0.05009 0.05091 1.10174 D38 1.08722 0.00041 0.00000 0.05919 0.05872 1.14594 D39 -1.07469 0.00056 0.00000 0.06494 0.06395 -1.01074 D40 -3.08460 0.00079 0.00000 0.05824 0.05742 -3.02718 D41 3.11036 -0.00050 0.00000 0.02392 0.02495 3.13531 D42 0.94845 -0.00035 0.00000 0.02967 0.03018 0.97863 D43 -1.06145 -0.00012 0.00000 0.02297 0.02365 -1.03780 Item Value Threshold Converged? Maximum Force 0.005141 0.000450 NO RMS Force 0.001108 0.000300 NO Maximum Displacement 0.169315 0.001800 NO RMS Displacement 0.054449 0.001200 NO Predicted change in Energy=-1.071386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088258 0.189794 0.719941 2 6 0 -1.099404 0.214984 -0.676760 3 6 0 -0.133361 -0.433104 -1.418903 4 6 0 1.633637 0.525165 -0.704810 5 6 0 1.560967 0.585969 0.670728 6 6 0 -0.103849 -0.486844 1.411037 7 1 0 -1.790896 0.843896 1.260699 8 1 0 -1.813352 0.886095 -1.181976 9 1 0 -0.048519 -0.255879 -2.500219 10 1 0 1.393156 1.423814 -1.293273 11 1 0 2.301215 -0.204616 -1.185034 12 1 0 1.205955 1.496628 1.173648 13 1 0 2.203239 -0.049574 1.297881 14 1 0 0.011940 -0.351818 2.494376 15 1 0 0.312073 -1.426041 1.014508 16 1 0 0.315961 -1.378970 -1.081842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396972 0.000000 3 C 2.423733 1.379867 0.000000 4 C 3.090486 2.750729 2.133189 0.000000 5 C 2.679136 3.005149 2.876771 1.378797 0.000000 6 C 1.380042 2.417145 2.830604 2.918874 2.114378 7 H 1.101803 2.151148 3.399767 3.961343 3.413147 8 H 2.151252 1.102431 2.149136 3.498527 3.861167 9 H 3.413080 2.156636 1.099023 2.581313 3.654320 10 H 3.425384 2.837995 2.407112 1.100768 2.141832 11 H 3.908071 3.463902 2.456433 1.099480 2.148684 12 H 2.679007 3.222002 3.498422 2.157605 1.099211 13 H 3.350413 3.857026 3.603847 2.159987 1.099887 14 H 2.156943 3.407705 3.916819 3.692396 2.569945 15 H 2.158383 2.746928 2.665675 2.917154 2.392928 16 H 2.771150 2.169802 1.100074 2.346094 2.912478 6 7 8 9 10 6 C 0.000000 7 H 2.153973 0.000000 8 H 3.395745 2.443143 0.000000 9 H 3.918461 4.288344 2.481230 0.000000 10 H 3.633859 4.122774 3.253187 2.521214 0.000000 11 H 3.550151 4.881225 4.256679 2.693249 1.867638 12 H 2.388745 3.068346 3.877877 4.259377 2.475085 13 H 2.350886 4.093017 4.812294 4.420243 3.088881 14 H 1.097844 2.490364 4.287154 4.995882 4.405327 15 H 1.101053 3.104143 3.832485 3.721910 3.823123 16 H 2.680779 3.855837 3.110388 1.845527 3.010092 11 12 13 14 15 11 H 0.000000 12 H 3.107606 0.000000 13 H 2.489680 1.844113 0.000000 14 H 4.335955 2.566466 2.514904 0.000000 15 H 3.207265 3.060449 2.356156 1.853117 0.000000 16 H 2.308894 3.761435 3.315449 3.733203 2.096882 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 1.350905 0.507073 0.276601 2 6 0 1.133430 -0.872765 0.293361 3 6 0 0.162150 -1.460785 -0.490781 4 6 0 -1.584513 -0.457372 0.211232 5 6 0 -1.300751 0.889528 0.291369 6 6 0 0.596401 1.336058 -0.528399 7 1 0 2.031639 0.938658 1.027803 8 1 0 1.654458 -1.475033 1.055699 9 1 0 -0.119846 -2.511529 -0.334995 10 1 0 -1.571559 -1.062245 1.130825 11 1 0 -2.210545 -0.836050 -0.609464 12 1 0 -1.001974 1.343617 1.246774 13 1 0 -1.737180 1.601223 -0.424712 14 1 0 0.638547 2.425977 -0.403660 15 1 0 0.259294 0.996275 -1.519975 16 1 0 -0.088569 -1.071314 -1.488586 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3915316 3.8457671 2.4502550 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2035863621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_DA_1_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995940 -0.003630 -0.001595 0.089932 Ang= -10.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.112390491485 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0053 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 -0.002019168 -0.000319533 0.000789832 2 6 -0.001593957 -0.000283145 -0.003081938 3 6 0.002241669 -0.000961706 -0.001595485 4 6 -0.001538190 0.003254016 0.000916574 5 6 0.003575066 0.000081290 0.006254482 6 6 -0.001469123 -0.002060597 -0.000441113 7 1 0.000773518 0.000705660 0.000159112 8 1 0.000736554 0.000602999 0.000181072 9 1 -0.000866318 0.000526075 0.000117196 10 1 -0.000441703 -0.001869598 -0.001511537 11 1 -0.001614891 -0.000117449 -0.001221156 12 1 0.000292253 0.001884815 -0.001159408 13 1 0.001202950 -0.001437714 -0.000956970 14 1 -0.000573604 0.000138141 0.000524447 15 1 0.001743029 0.000554708 0.000200381 16 1 -0.000448086 -0.000697961 0.000824511 ------------------------------------------------------------------- Cartesian Forces: Max 0.006254482 RMS 0.001618231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003533831 RMS 0.001013619 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09788 -0.00273 0.01174 0.01261 0.01665 Eigenvalues --- 0.02007 0.02068 0.02554 0.02762 0.02916 Eigenvalues --- 0.03527 0.03665 0.04118 0.04358 0.04606 Eigenvalues --- 0.04991 0.05324 0.06218 0.06441 0.06882 Eigenvalues --- 0.08462 0.08807 0.09754 0.10062 0.10592 Eigenvalues --- 0.10909 0.17513 0.21649 0.34967 0.35287 Eigenvalues --- 0.35358 0.35606 0.37958 0.38193 0.38337 Eigenvalues --- 0.38417 0.38734 0.39025 0.46094 0.56165 Eigenvalues --- 1.13129 1.25784 Eigenvectors required to have negative eigenvalues: R12 R6 D31 D33 D7 1 -0.63529 -0.57834 0.18086 -0.15287 -0.15148 D10 D13 D16 D29 R4 1 -0.14251 0.13476 0.12901 0.10465 0.09686 RFO step: Lambda0=3.444333042D-05 Lambda=-3.98725982D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08510630 RMS(Int)= 0.00451756 Iteration 2 RMS(Cart)= 0.00568052 RMS(Int)= 0.00192876 Iteration 3 RMS(Cart)= 0.00001438 RMS(Int)= 0.00192873 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00192873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63989 0.00222 0.00000 0.01030 0.00886 2.64875 R2 2.60790 0.00208 0.00000 0.01285 0.01236 2.62026 R3 2.08211 0.00000 0.00000 -0.00209 -0.00209 2.08001 R4 2.60757 0.00002 0.00000 0.00672 0.00574 2.61331 R5 2.08329 -0.00019 0.00000 -0.00326 -0.00326 2.08003 R6 4.03114 -0.00013 0.00000 -0.03006 -0.02990 4.00124 R7 2.07685 -0.00010 0.00000 -0.00167 -0.00167 2.07518 R8 2.07884 0.00067 0.00000 0.00398 0.00398 2.08282 R9 2.60555 0.00296 0.00000 0.00630 0.00772 2.61327 R10 2.08015 -0.00062 0.00000 -0.00348 -0.00348 2.07667 R11 2.07772 -0.00037 0.00000 -0.00076 -0.00076 2.07696 R12 3.99560 0.00225 0.00000 -0.03032 -0.02949 3.96610 R13 2.07721 0.00094 0.00000 0.00511 0.00511 2.08232 R14 2.07848 0.00099 0.00000 0.00185 0.00185 2.08034 R15 2.07462 0.00047 0.00000 0.00238 0.00238 2.07701 R16 2.08069 0.00011 0.00000 -0.00132 -0.00132 2.07937 A1 2.11205 0.00022 0.00000 -0.00327 -0.00113 2.11093 A2 2.06565 0.00031 0.00000 0.01102 0.00959 2.07525 A3 2.09462 -0.00057 0.00000 -0.00846 -0.00952 2.08510 A4 2.12196 -0.00067 0.00000 -0.02074 -0.01898 2.10298 A5 2.06500 0.00023 0.00000 0.00785 0.00657 2.07157 A6 2.08614 0.00041 0.00000 0.01385 0.01307 2.09921 A7 1.76083 -0.00040 0.00000 -0.05862 -0.06152 1.69930 A8 2.10305 -0.00055 0.00000 0.00028 -0.00110 2.10196 A9 2.12351 -0.00018 0.00000 -0.02738 -0.02475 2.09876 A10 1.76499 0.00052 0.00000 0.01460 0.01786 1.78285 A11 1.51612 0.00045 0.00000 0.06015 0.05802 1.57414 A12 1.99170 0.00056 0.00000 0.02321 0.02218 2.01388 A13 1.88611 0.00313 0.00000 0.08029 0.07535 1.96146 A14 1.57761 -0.00205 0.00000 -0.03135 -0.03080 1.54681 A15 1.62939 -0.00235 0.00000 -0.09057 -0.08907 1.54032 A16 2.07809 0.00118 0.00000 0.01998 0.02176 2.09985 A17 2.09095 0.00011 0.00000 0.02500 0.02557 2.11653 A18 2.02754 -0.00088 0.00000 -0.03126 -0.03414 1.99340 A19 1.94811 -0.00353 0.00000 -0.07125 -0.07493 1.87319 A20 2.10599 -0.00109 0.00000 -0.04535 -0.04329 2.06270 A21 2.10900 -0.00005 0.00000 -0.01692 -0.01673 2.09227 A22 1.57666 0.00250 0.00000 0.04253 0.04128 1.61794 A23 1.53775 0.00177 0.00000 0.09255 0.09391 1.63166 A24 1.98933 0.00108 0.00000 0.04347 0.03979 2.02912 A25 1.70877 0.00087 0.00000 0.04756 0.04509 1.75386 A26 2.10493 -0.00022 0.00000 -0.00899 -0.01043 2.09450 A27 2.10288 0.00041 0.00000 0.01454 0.01693 2.11981 A28 1.77221 -0.00048 0.00000 -0.01649 -0.01333 1.75888 A29 1.58007 -0.00081 0.00000 -0.03823 -0.03976 1.54032 A30 2.00474 -0.00004 0.00000 -0.00360 -0.00421 2.00053 D1 0.00141 0.00083 0.00000 0.01088 0.01123 0.01264 D2 -2.98724 0.00100 0.00000 0.00234 0.00502 -2.98221 D3 2.98516 0.00044 0.00000 0.00501 0.00292 2.98808 D4 -0.00349 0.00061 0.00000 -0.00353 -0.00328 -0.00677 D5 1.04810 0.00056 0.00000 0.01686 0.01251 1.06061 D6 2.94125 0.00048 0.00000 0.02565 0.02276 2.96401 D7 -0.61544 0.00090 0.00000 0.03028 0.02825 -0.58719 D8 -1.93305 0.00087 0.00000 0.02108 0.01914 -1.91391 D9 -0.03991 0.00079 0.00000 0.02986 0.02940 -0.01051 D10 2.68659 0.00122 0.00000 0.03449 0.03489 2.72147 D11 -1.02801 0.00009 0.00000 -0.02448 -0.01938 -1.04739 D12 -2.94716 -0.00004 0.00000 -0.00180 0.00108 -2.94607 D13 0.59607 0.00033 0.00000 0.00449 0.00668 0.60275 D14 1.95882 -0.00010 0.00000 -0.01641 -0.01369 1.94513 D15 0.03968 -0.00022 0.00000 0.00628 0.00677 0.04644 D16 -2.70028 0.00015 0.00000 0.01256 0.01237 -2.68791 D17 0.79653 0.00064 0.00000 0.16536 0.16860 0.96513 D18 -1.31322 -0.00047 0.00000 0.13970 0.14172 -1.17150 D19 2.94112 0.00063 0.00000 0.17649 0.17602 3.11714 D20 2.96717 0.00008 0.00000 0.14935 0.15144 3.11861 D21 0.85742 -0.00103 0.00000 0.12369 0.12456 0.98198 D22 -1.17142 0.00008 0.00000 0.16049 0.15886 -1.01256 D23 -1.32685 0.00075 0.00000 0.18490 0.18786 -1.13899 D24 2.84658 -0.00036 0.00000 0.15924 0.16098 3.00756 D25 0.81774 0.00075 0.00000 0.19604 0.19528 1.01302 D26 0.12260 -0.00023 0.00000 -0.17488 -0.17469 -0.05209 D27 -1.69294 -0.00034 0.00000 -0.15387 -0.15501 -1.84794 D28 1.88985 -0.00043 0.00000 -0.11456 -0.11567 1.77418 D29 1.88405 -0.00026 0.00000 -0.15401 -0.15303 1.73102 D30 0.06851 -0.00036 0.00000 -0.13300 -0.13334 -0.06483 D31 -2.63188 -0.00045 0.00000 -0.09370 -0.09401 -2.72589 D32 -1.70897 0.00052 0.00000 -0.12829 -0.12706 -1.83603 D33 2.75868 0.00042 0.00000 -0.10728 -0.10737 2.65131 D34 0.05828 0.00033 0.00000 -0.06797 -0.06804 -0.00976 D35 -1.00833 0.00059 0.00000 0.13702 0.13334 -0.87499 D36 3.11818 0.00067 0.00000 0.13554 0.13331 -3.03170 D37 1.10174 0.00095 0.00000 0.14983 0.14716 1.24890 D38 1.14594 -0.00038 0.00000 0.08796 0.08507 1.23101 D39 -1.01074 -0.00029 0.00000 0.08648 0.08504 -0.92570 D40 -3.02718 -0.00002 0.00000 0.10077 0.09889 -2.92829 D41 3.13531 0.00061 0.00000 0.12926 0.12950 -3.01837 D42 0.97863 0.00069 0.00000 0.12778 0.12947 1.10810 D43 -1.03780 0.00097 0.00000 0.14207 0.14332 -0.89449 Item Value Threshold Converged? Maximum Force 0.003534 0.000450 NO RMS Force 0.001014 0.000300 NO Maximum Displacement 0.344500 0.001800 NO RMS Displacement 0.084952 0.001200 NO Predicted change in Energy=-2.771817D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088639 0.214058 0.679006 2 6 0 -1.087005 0.210165 -0.722646 3 6 0 -0.113096 -0.479620 -1.421302 4 6 0 1.561677 0.565319 -0.655486 5 6 0 1.608722 0.544184 0.726435 6 6 0 -0.109794 -0.458053 1.395063 7 1 0 -1.781817 0.885512 1.208331 8 1 0 -1.784883 0.875325 -1.253759 9 1 0 0.000904 -0.337056 -2.504163 10 1 0 1.210855 1.462160 -1.184860 11 1 0 2.204670 -0.091315 -1.258282 12 1 0 1.346190 1.465891 1.270268 13 1 0 2.293806 -0.146795 1.241329 14 1 0 -0.024280 -0.310651 2.480876 15 1 0 0.332616 -1.394450 1.023287 16 1 0 0.290577 -1.425175 -1.024095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401659 0.000000 3 C 2.417472 1.382904 0.000000 4 C 2.988048 2.673230 2.117366 0.000000 5 C 2.717902 3.078693 2.936938 1.382882 0.000000 6 C 1.386581 2.426138 2.816450 2.836521 2.098770 7 H 1.100696 2.160447 3.400469 3.841261 3.441581 8 H 2.158150 1.100705 2.158430 3.413723 3.943016 9 H 3.409311 2.157962 1.098139 2.582228 3.714623 10 H 3.212387 2.657309 2.362045 1.098925 2.157319 11 H 3.833044 3.348570 2.355716 1.099078 2.167513 12 H 2.800905 3.386590 3.627544 2.136818 1.101917 13 H 3.447804 3.926131 3.604657 2.154304 1.100867 14 H 2.157525 3.415141 3.906845 3.622064 2.544701 15 H 2.173889 2.763765 2.647941 2.858245 2.339844 16 H 2.736764 2.159384 1.102179 2.390321 2.946224 6 7 8 9 10 6 C 0.000000 7 H 2.153066 0.000000 8 H 3.405888 2.462113 0.000000 9 H 3.902673 4.295973 2.494477 0.000000 10 H 3.476684 3.875045 3.053452 2.538054 0.000000 11 H 3.539983 4.788575 4.104991 2.543461 1.845628 12 H 2.415992 3.181996 4.064861 4.393943 2.458858 13 H 2.428540 4.204455 4.889366 4.395715 3.106109 14 H 1.099104 2.477723 4.295784 4.985173 4.255119 15 H 1.100357 3.115011 3.849756 3.697434 3.715836 16 H 2.635896 3.823326 3.106860 1.859708 3.034709 11 12 13 14 15 11 H 0.000000 12 H 3.091188 0.000000 13 H 2.501815 1.870713 0.000000 14 H 4.358627 2.549483 2.633790 0.000000 15 H 3.226190 3.044648 2.334620 1.851097 0.000000 16 H 2.344735 3.838839 3.283189 3.691358 2.048044 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981128 1.030275 0.289514 2 6 0 1.408913 -0.304500 0.294248 3 6 0 0.798732 -1.239816 -0.521402 4 6 0 -1.155769 -1.058219 0.272438 5 6 0 -1.619984 0.243916 0.236194 6 6 0 -0.068898 1.439661 -0.518234 7 1 0 1.381071 1.719799 1.048548 8 1 0 2.138551 -0.622889 1.054385 9 1 0 1.003195 -2.310660 -0.389503 10 1 0 -0.785196 -1.488970 1.213058 11 1 0 -1.487962 -1.802998 -0.464395 12 1 0 -1.664305 0.807158 1.182247 13 1 0 -2.329094 0.551711 -0.547600 14 1 0 -0.501693 2.441945 -0.391179 15 1 0 -0.244713 0.986136 -1.505245 16 1 0 0.425416 -0.949136 -1.516861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4028366 3.8704270 2.4747868 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3710225785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_DA_1_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973249 0.004841 -0.000246 -0.229701 Ang= 26.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.112545731206 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0053 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 0.001045746 -0.001934263 -0.004407249 2 6 -0.002411586 -0.001653401 0.008125142 3 6 0.000795129 0.000020119 0.002670856 4 6 0.000362185 -0.001434192 -0.008612718 5 6 -0.003727618 0.001033729 -0.000387317 6 6 0.002848885 0.003964164 -0.000586561 7 1 -0.000223097 0.000281406 -0.000462760 8 1 0.000700832 0.000793974 -0.000056614 9 1 -0.000200748 -0.000283883 0.000046284 10 1 0.001619865 0.002821401 0.000895540 11 1 0.002142706 -0.000975026 0.001508057 12 1 0.000087958 -0.002350062 0.002052541 13 1 -0.001746276 0.000552980 0.000545191 14 1 -0.000850774 -0.000188347 0.000053636 15 1 -0.001349789 -0.001293056 0.000349760 16 1 0.000906584 0.000644456 -0.001733788 ------------------------------------------------------------------- Cartesian Forces: Max 0.008612718 RMS 0.002349906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006079041 RMS 0.001440225 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10672 0.00084 0.00905 0.01228 0.01688 Eigenvalues --- 0.01724 0.02006 0.02549 0.02858 0.02906 Eigenvalues --- 0.03555 0.03682 0.04144 0.04476 0.04898 Eigenvalues --- 0.05301 0.05570 0.06177 0.06448 0.06955 Eigenvalues --- 0.08388 0.08714 0.09713 0.10078 0.10591 Eigenvalues --- 0.11173 0.17523 0.21664 0.34968 0.35288 Eigenvalues --- 0.35368 0.35606 0.38024 0.38217 0.38381 Eigenvalues --- 0.38454 0.38734 0.39025 0.47149 0.57521 Eigenvalues --- 1.13968 1.25787 Eigenvectors required to have negative eigenvalues: R12 R6 D31 D33 D7 1 0.65356 0.55147 -0.17468 0.16450 0.14305 D13 D16 D10 D27 R4 1 -0.13868 -0.13539 0.12985 0.09900 -0.09124 RFO step: Lambda0=4.596457265D-05 Lambda=-1.83803984D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03097918 RMS(Int)= 0.00069916 Iteration 2 RMS(Cart)= 0.00062794 RMS(Int)= 0.00047432 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00047432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64875 -0.00608 0.00000 -0.00364 -0.00388 2.64487 R2 2.62026 -0.00232 0.00000 -0.00022 -0.00038 2.61987 R3 2.08001 0.00009 0.00000 0.00144 0.00144 2.08145 R4 2.61331 0.00209 0.00000 0.01223 0.01216 2.62547 R5 2.08003 0.00006 0.00000 0.00059 0.00059 2.08062 R6 4.00124 0.00011 0.00000 -0.01765 -0.01771 3.98353 R7 2.07518 -0.00010 0.00000 0.00084 0.00084 2.07602 R8 2.08282 -0.00085 0.00000 -0.00259 -0.00259 2.08022 R9 2.61327 0.00312 0.00000 -0.00537 -0.00513 2.60814 R10 2.07667 0.00135 0.00000 0.00161 0.00161 2.07828 R11 2.07696 0.00101 0.00000 0.00291 0.00291 2.07987 R12 3.96610 -0.00207 0.00000 0.03189 0.03211 3.99821 R13 2.08232 -0.00097 0.00000 -0.00468 -0.00468 2.07765 R14 2.08034 -0.00118 0.00000 -0.00111 -0.00111 2.07922 R15 2.07701 -0.00004 0.00000 0.00001 0.00001 2.07702 R16 2.07937 0.00044 0.00000 0.00087 0.00087 2.08024 A1 2.11093 -0.00016 0.00000 0.00137 0.00149 2.11242 A2 2.07525 -0.00063 0.00000 -0.00716 -0.00723 2.06802 A3 2.08510 0.00082 0.00000 0.00393 0.00379 2.08889 A4 2.10298 0.00099 0.00000 0.00450 0.00459 2.10756 A5 2.07157 -0.00023 0.00000 0.00010 -0.00024 2.07132 A6 2.09921 -0.00081 0.00000 -0.00880 -0.00901 2.09020 A7 1.69930 0.00154 0.00000 0.03012 0.03029 1.72959 A8 2.10196 0.00027 0.00000 -0.01063 -0.01086 2.09110 A9 2.09876 0.00016 0.00000 0.01266 0.01289 2.11166 A10 1.78285 -0.00120 0.00000 -0.00652 -0.00626 1.77659 A11 1.57414 -0.00012 0.00000 -0.01479 -0.01532 1.55882 A12 2.01388 -0.00055 0.00000 -0.00560 -0.00566 2.00821 A13 1.96146 -0.00545 0.00000 -0.04978 -0.04986 1.91159 A14 1.54681 0.00414 0.00000 0.05685 0.05674 1.60355 A15 1.54032 0.00296 0.00000 0.03033 0.02959 1.56992 A16 2.09985 -0.00144 0.00000 -0.01258 -0.01169 2.08816 A17 2.11653 -0.00006 0.00000 -0.02130 -0.02136 2.09517 A18 1.99340 0.00115 0.00000 0.02323 0.02181 2.01521 A19 1.87319 0.00356 0.00000 0.05400 0.05418 1.92736 A20 2.06270 0.00119 0.00000 0.03183 0.03233 2.09502 A21 2.09227 0.00008 0.00000 -0.00045 0.00009 2.09236 A22 1.61794 -0.00245 0.00000 -0.04570 -0.04670 1.57124 A23 1.63166 -0.00208 0.00000 -0.05176 -0.05185 1.57981 A24 2.02912 -0.00098 0.00000 -0.01378 -0.01581 2.01331 A25 1.75386 0.00010 0.00000 -0.01628 -0.01646 1.73740 A26 2.09450 -0.00005 0.00000 -0.00712 -0.00717 2.08733 A27 2.11981 -0.00064 0.00000 -0.00456 -0.00437 2.11545 A28 1.75888 0.00061 0.00000 0.01676 0.01676 1.77565 A29 1.54032 0.00087 0.00000 0.01199 0.01202 1.55233 A30 2.00053 0.00008 0.00000 0.00768 0.00748 2.00801 D1 0.01264 -0.00124 0.00000 -0.01532 -0.01508 -0.00244 D2 -2.98221 -0.00075 0.00000 0.01782 0.01821 -2.96400 D3 2.98808 -0.00096 0.00000 -0.02774 -0.02763 2.96045 D4 -0.00677 -0.00048 0.00000 0.00540 0.00566 -0.00110 D5 1.06061 -0.00023 0.00000 -0.02637 -0.02644 1.03417 D6 2.96401 0.00057 0.00000 -0.01971 -0.01983 2.94418 D7 -0.58719 -0.00118 0.00000 -0.02941 -0.02950 -0.61669 D8 -1.91391 -0.00036 0.00000 -0.01284 -0.01270 -1.92661 D9 -0.01051 0.00043 0.00000 -0.00619 -0.00610 -0.01661 D10 2.72147 -0.00131 0.00000 -0.01589 -0.01577 2.70571 D11 -1.04739 -0.00096 0.00000 -0.00768 -0.00738 -1.05477 D12 -2.94607 -0.00062 0.00000 -0.01624 -0.01608 -2.96216 D13 0.60275 -0.00014 0.00000 -0.00484 -0.00460 0.59815 D14 1.94513 -0.00140 0.00000 -0.04057 -0.04028 1.90485 D15 0.04644 -0.00106 0.00000 -0.04913 -0.04898 -0.00254 D16 -2.68791 -0.00059 0.00000 -0.03774 -0.03750 -2.72541 D17 0.96513 -0.00114 0.00000 -0.01451 -0.01436 0.95077 D18 -1.17150 -0.00023 0.00000 -0.01586 -0.01502 -1.18652 D19 3.11714 -0.00108 0.00000 -0.03539 -0.03591 3.08123 D20 3.11861 -0.00068 0.00000 -0.01744 -0.01736 3.10125 D21 0.98198 0.00023 0.00000 -0.01879 -0.01802 0.96397 D22 -1.01256 -0.00062 0.00000 -0.03832 -0.03891 -1.05147 D23 -1.13899 -0.00141 0.00000 -0.02748 -0.02737 -1.16636 D24 3.00756 -0.00050 0.00000 -0.02883 -0.02802 2.97954 D25 1.01302 -0.00135 0.00000 -0.04837 -0.04891 0.96411 D26 -0.05209 -0.00032 0.00000 0.00518 0.00545 -0.04665 D27 -1.84794 -0.00007 0.00000 0.01321 0.01287 -1.83507 D28 1.77418 -0.00047 0.00000 -0.02307 -0.02294 1.75123 D29 1.73102 0.00044 0.00000 0.03695 0.03734 1.76836 D30 -0.06483 0.00069 0.00000 0.04497 0.04476 -0.02007 D31 -2.72589 0.00029 0.00000 0.00869 0.00895 -2.71695 D32 -1.83603 -0.00025 0.00000 0.01307 0.01311 -1.82292 D33 2.65131 0.00000 0.00000 0.02110 0.02053 2.67184 D34 -0.00976 -0.00040 0.00000 -0.01518 -0.01528 -0.02504 D35 -0.87499 0.00014 0.00000 0.00590 0.00560 -0.86939 D36 -3.03170 -0.00005 0.00000 0.01344 0.01341 -3.01829 D37 1.24890 -0.00033 0.00000 0.00236 0.00215 1.25105 D38 1.23101 0.00132 0.00000 0.03520 0.03408 1.26510 D39 -0.92570 0.00112 0.00000 0.04274 0.04189 -0.88381 D40 -2.92829 0.00084 0.00000 0.03166 0.03063 -2.89766 D41 -3.01837 -0.00007 0.00000 0.01285 0.01362 -3.00475 D42 1.10810 -0.00026 0.00000 0.02039 0.02142 1.12953 D43 -0.89449 -0.00054 0.00000 0.00931 0.01017 -0.88432 Item Value Threshold Converged? Maximum Force 0.006079 0.000450 NO RMS Force 0.001440 0.000300 NO Maximum Displacement 0.115681 0.001800 NO RMS Displacement 0.031038 0.001200 NO Predicted change in Energy=-9.378485D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099352 0.202871 0.695649 2 6 0 -1.094296 0.197895 -0.703940 3 6 0 -0.101790 -0.472089 -1.408434 4 6 0 1.580723 0.577798 -0.693919 5 6 0 1.594217 0.543433 0.685755 6 6 0 -0.118593 -0.461096 1.416275 7 1 0 -1.793283 0.881677 1.216118 8 1 0 -1.783647 0.870705 -1.237193 9 1 0 -0.011272 -0.329158 -2.493914 10 1 0 1.272071 1.497421 -1.212129 11 1 0 2.240335 -0.090344 -1.268254 12 1 0 1.315719 1.437857 1.261272 13 1 0 2.248137 -0.169429 1.209995 14 1 0 -0.032230 -0.291981 2.498856 15 1 0 0.309522 -1.409502 1.057054 16 1 0 0.334241 -1.406562 -1.023190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399606 0.000000 3 C 2.424431 1.389338 0.000000 4 C 3.042083 2.701880 2.107996 0.000000 5 C 2.715031 3.046104 2.879818 1.380167 0.000000 6 C 1.386378 2.425196 2.824781 2.901705 2.115764 7 H 1.101456 2.154707 3.403249 3.889023 3.445410 8 H 2.156418 1.101016 2.158950 3.420516 3.900615 9 H 3.411786 2.157483 1.098585 2.568463 3.667329 10 H 3.307434 2.747128 2.409357 1.099780 2.148449 11 H 3.885408 3.394303 2.377168 1.100619 2.153437 12 H 2.770864 3.347795 3.575550 2.152370 1.099443 13 H 3.407175 3.869099 3.531279 2.151436 1.100278 14 H 2.152948 3.409672 3.912058 3.681297 2.574992 15 H 2.171471 2.766863 2.669560 2.937894 2.366909 16 H 2.756786 2.171848 1.100807 2.366395 2.882796 6 7 8 9 10 6 C 0.000000 7 H 2.155850 0.000000 8 H 3.403967 2.453354 0.000000 9 H 3.913886 4.290224 2.482002 0.000000 10 H 3.560652 3.958777 3.119425 2.574166 0.000000 11 H 3.592867 4.836011 4.137271 2.574686 1.860561 12 H 2.384806 3.158682 4.021201 4.357140 2.474503 13 H 2.393540 4.175876 4.829688 4.341587 3.098028 14 H 1.099109 2.474712 4.286883 4.992953 4.321409 15 H 1.100816 3.113935 3.852826 3.725510 3.811285 16 H 2.655175 3.844073 3.117241 1.855589 3.057506 11 12 13 14 15 11 H 0.000000 12 H 3.096581 0.000000 13 H 2.479522 1.858871 0.000000 14 H 4.404126 2.518119 2.622262 0.000000 15 H 3.297767 3.026812 2.306382 1.855921 0.000000 16 H 2.329309 3.777934 3.190707 3.712331 2.080393 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 1.284932 0.646741 0.291653 2 6 0 1.226656 -0.751621 0.282383 3 6 0 0.315158 -1.419360 -0.526045 4 6 0 -1.472782 -0.637337 0.271047 5 6 0 -1.427919 0.741720 0.238655 6 6 0 0.439161 1.402623 -0.505440 7 1 0 1.892848 1.142129 1.065110 8 1 0 1.790258 -1.309009 1.046522 9 1 0 0.163092 -2.500105 -0.400528 10 1 0 -1.320731 -1.164271 1.224325 11 1 0 -2.050387 -1.187842 -0.487029 12 1 0 -1.259838 1.308782 1.165458 13 1 0 -1.951039 1.288615 -0.560009 14 1 0 0.371059 2.488236 -0.347813 15 1 0 0.139310 1.057298 -1.506757 16 1 0 0.034186 -1.020428 -1.512800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3785899 3.8648139 2.4611751 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2350830039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_DA_1_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985163 -0.004871 -0.000118 0.171552 Ang= -19.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111770299961 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0052 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 0.002328783 -0.001340359 -0.003830652 2 6 0.004614057 -0.003418637 0.002358036 3 6 -0.003026260 0.004665031 0.003921319 4 6 -0.002060239 -0.001251369 -0.006071476 5 6 -0.001520996 -0.001200615 0.006732873 6 6 -0.001132702 0.002582140 -0.002484223 7 1 0.000023831 -0.000150824 -0.000001919 8 1 -0.000109308 -0.000344336 0.000001512 9 1 0.000063925 -0.000082855 0.000057171 10 1 0.000355235 -0.000000825 -0.000643784 11 1 0.000236966 0.000355412 -0.000054862 12 1 0.000487786 0.000538952 0.000162977 13 1 0.000383487 0.000275886 0.000235269 14 1 0.000210512 -0.000472876 -0.000158737 15 1 -0.000377256 0.000055267 0.000359970 16 1 -0.000477820 -0.000209991 -0.000583475 ------------------------------------------------------------------- Cartesian Forces: Max 0.006732873 RMS 0.002118954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005925875 RMS 0.001144449 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11258 -0.00249 0.01000 0.01216 0.01457 Eigenvalues --- 0.01762 0.01999 0.02543 0.02866 0.02904 Eigenvalues --- 0.03559 0.03713 0.04155 0.04480 0.04987 Eigenvalues --- 0.05300 0.05645 0.06012 0.06454 0.06987 Eigenvalues --- 0.08295 0.08715 0.09664 0.10046 0.10581 Eigenvalues --- 0.11256 0.17516 0.21810 0.34969 0.35290 Eigenvalues --- 0.35389 0.35606 0.38095 0.38307 0.38383 Eigenvalues --- 0.38463 0.38732 0.39024 0.49370 0.58487 Eigenvalues --- 1.14992 1.25787 Eigenvectors required to have negative eigenvalues: R12 R6 D31 D33 D7 1 0.63572 0.54902 -0.18436 0.15977 0.15887 D13 D10 D16 D29 A11 1 -0.15006 0.13031 -0.12149 -0.10636 -0.10258 RFO step: Lambda0=4.930267225D-05 Lambda=-2.73351239D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08109548 RMS(Int)= 0.00367433 Iteration 2 RMS(Cart)= 0.00456428 RMS(Int)= 0.00114571 Iteration 3 RMS(Cart)= 0.00000679 RMS(Int)= 0.00114570 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64487 -0.00449 0.00000 -0.01204 -0.01105 2.63383 R2 2.61987 -0.00291 0.00000 -0.02760 -0.02646 2.59341 R3 2.08145 -0.00011 0.00000 0.00239 0.00239 2.08384 R4 2.62547 -0.00593 0.00000 -0.05003 -0.05012 2.57535 R5 2.08062 -0.00014 0.00000 0.00511 0.00511 2.08573 R6 3.98353 -0.00176 0.00000 0.08607 0.08555 4.06909 R7 2.07602 -0.00006 0.00000 0.00319 0.00319 2.07921 R8 2.08022 -0.00022 0.00000 -0.00264 -0.00264 2.07759 R9 2.60814 0.00551 0.00000 0.01370 0.01277 2.62090 R10 2.07828 0.00020 0.00000 -0.00140 -0.00140 2.07688 R11 2.07987 -0.00005 0.00000 0.00004 0.00004 2.07991 R12 3.99821 -0.00157 0.00000 0.04873 0.04854 4.04676 R13 2.07765 0.00040 0.00000 0.00054 0.00054 2.07819 R14 2.07922 0.00016 0.00000 0.00161 0.00161 2.08083 R15 2.07702 -0.00021 0.00000 -0.00037 -0.00037 2.07665 R16 2.08024 -0.00031 0.00000 -0.00169 -0.00169 2.07855 A1 2.11242 0.00065 0.00000 0.00292 0.00267 2.11509 A2 2.06802 -0.00020 0.00000 -0.00373 -0.00386 2.06416 A3 2.08889 -0.00038 0.00000 -0.00365 -0.00372 2.08516 A4 2.10756 0.00107 0.00000 0.02090 0.01919 2.12676 A5 2.07132 -0.00044 0.00000 -0.01642 -0.01617 2.05515 A6 2.09020 -0.00055 0.00000 -0.01206 -0.01166 2.07855 A7 1.72959 0.00058 0.00000 0.01972 0.01732 1.74692 A8 2.09110 0.00028 0.00000 -0.01259 -0.01163 2.07947 A9 2.11166 -0.00034 0.00000 0.02868 0.02800 2.13965 A10 1.77659 -0.00056 0.00000 -0.03822 -0.03693 1.73966 A11 1.55882 0.00047 0.00000 0.00199 0.00187 1.56068 A12 2.00821 -0.00015 0.00000 -0.00901 -0.00929 1.99892 A13 1.91159 -0.00077 0.00000 0.01861 0.01336 1.92495 A14 1.60355 0.00016 0.00000 -0.04925 -0.04622 1.55733 A15 1.56992 0.00059 0.00000 0.02303 0.02470 1.59461 A16 2.08816 0.00008 0.00000 0.03043 0.03035 2.11851 A17 2.09517 0.00026 0.00000 -0.01879 -0.01812 2.07704 A18 2.01521 -0.00033 0.00000 -0.00995 -0.00994 2.00528 A19 1.92736 -0.00176 0.00000 -0.02851 -0.03376 1.89360 A20 2.09502 -0.00032 0.00000 0.01012 0.01100 2.10602 A21 2.09236 0.00050 0.00000 -0.00576 -0.00665 2.08570 A22 1.57124 0.00115 0.00000 0.06715 0.06865 1.63989 A23 1.57981 0.00071 0.00000 -0.03552 -0.03347 1.54634 A24 2.01331 -0.00019 0.00000 -0.00525 -0.00485 2.00847 A25 1.73740 0.00036 0.00000 -0.01419 -0.01623 1.72117 A26 2.08733 0.00052 0.00000 0.00407 0.00416 2.09149 A27 2.11545 -0.00044 0.00000 0.00386 0.00406 2.11950 A28 1.77565 -0.00060 0.00000 -0.01102 -0.00980 1.76584 A29 1.55233 0.00052 0.00000 0.01987 0.02020 1.57254 A30 2.00801 -0.00023 0.00000 -0.00546 -0.00553 2.00248 D1 -0.00244 0.00002 0.00000 0.01246 0.01272 0.01028 D2 -2.96400 -0.00041 0.00000 0.06171 0.06232 -2.90168 D3 2.96045 0.00046 0.00000 -0.01638 -0.01669 2.94376 D4 -0.00110 0.00003 0.00000 0.03287 0.03291 0.03181 D5 1.03417 0.00090 0.00000 0.03404 0.03301 1.06718 D6 2.94418 0.00062 0.00000 0.01285 0.01201 2.95619 D7 -0.61669 0.00016 0.00000 0.01840 0.01824 -0.59845 D8 -1.92661 0.00043 0.00000 0.06322 0.06277 -1.86384 D9 -0.01661 0.00015 0.00000 0.04203 0.04177 0.02516 D10 2.70571 -0.00031 0.00000 0.04758 0.04800 2.75371 D11 -1.05477 -0.00069 0.00000 0.02736 0.02845 -1.02632 D12 -2.96216 -0.00049 0.00000 0.06521 0.06592 -2.89624 D13 0.59815 0.00015 0.00000 0.04789 0.04810 0.64625 D14 1.90485 -0.00024 0.00000 -0.02282 -0.02220 1.88266 D15 -0.00254 -0.00005 0.00000 0.01504 0.01527 0.01273 D16 -2.72541 0.00059 0.00000 -0.00229 -0.00255 -2.72797 D17 0.95077 -0.00059 0.00000 -0.15566 -0.15681 0.79396 D18 -1.18652 -0.00053 0.00000 -0.17214 -0.17300 -1.35952 D19 3.08123 -0.00023 0.00000 -0.16228 -0.16266 2.91857 D20 3.10125 -0.00027 0.00000 -0.17472 -0.17536 2.92589 D21 0.96397 -0.00022 0.00000 -0.19120 -0.19155 0.77241 D22 -1.05147 0.00009 0.00000 -0.18134 -0.18121 -1.23268 D23 -1.16636 -0.00037 0.00000 -0.18681 -0.18730 -1.35366 D24 2.97954 -0.00032 0.00000 -0.20329 -0.20349 2.77605 D25 0.96411 -0.00001 0.00000 -0.19343 -0.19315 0.77096 D26 -0.04665 0.00032 0.00000 0.16934 0.16781 0.12117 D27 -1.83507 0.00022 0.00000 0.09865 0.09855 -1.73653 D28 1.75123 0.00029 0.00000 0.10224 0.10106 1.85229 D29 1.76836 0.00004 0.00000 0.13541 0.13387 1.90223 D30 -0.02007 -0.00006 0.00000 0.06472 0.06460 0.04454 D31 -2.71695 0.00000 0.00000 0.06831 0.06712 -2.64983 D32 -1.82292 -0.00003 0.00000 0.13721 0.13706 -1.68585 D33 2.67184 -0.00012 0.00000 0.06651 0.06779 2.73964 D34 -0.02504 -0.00006 0.00000 0.07011 0.07031 0.04527 D35 -0.86939 0.00071 0.00000 -0.13610 -0.13548 -1.00486 D36 -3.01829 0.00022 0.00000 -0.13169 -0.13117 3.13373 D37 1.25105 0.00039 0.00000 -0.12963 -0.12910 1.12194 D38 1.26510 0.00045 0.00000 -0.10216 -0.10206 1.16303 D39 -0.88381 -0.00004 0.00000 -0.09776 -0.09775 -0.98156 D40 -2.89766 0.00013 0.00000 -0.09570 -0.09569 -2.99335 D41 -3.00475 0.00028 0.00000 -0.10690 -0.10754 -3.11230 D42 1.12953 -0.00021 0.00000 -0.10249 -0.10323 1.02630 D43 -0.88432 -0.00005 0.00000 -0.10043 -0.10117 -0.98549 Item Value Threshold Converged? Maximum Force 0.005926 0.000450 NO RMS Force 0.001144 0.000300 NO Maximum Displacement 0.255507 0.001800 NO RMS Displacement 0.081240 0.001200 NO Predicted change in Energy=-1.356792D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095097 0.159952 0.708706 2 6 0 -1.104911 0.182525 -0.684837 3 6 0 -0.149998 -0.452440 -1.421196 4 6 0 1.614768 0.536777 -0.683894 5 6 0 1.576527 0.620529 0.699969 6 6 0 -0.109749 -0.497343 1.401862 7 1 0 -1.774487 0.841726 1.246856 8 1 0 -1.773072 0.906524 -1.182421 9 1 0 -0.057679 -0.220897 -2.492861 10 1 0 1.375443 1.403036 -1.316508 11 1 0 2.265371 -0.215511 -1.155266 12 1 0 1.263616 1.550182 1.197197 13 1 0 2.226555 -0.034220 1.301014 14 1 0 -0.020008 -0.358573 2.488279 15 1 0 0.341851 -1.423654 1.017372 16 1 0 0.281374 -1.419114 -1.124273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393760 0.000000 3 C 2.409299 1.362815 0.000000 4 C 3.069968 2.742653 2.153267 0.000000 5 C 2.711048 3.049532 2.937940 1.386923 0.000000 6 C 1.372375 2.409747 2.823702 2.897196 2.141452 7 H 1.102720 2.148095 3.381173 3.912523 3.402544 8 H 2.143218 1.103723 2.130297 3.444227 3.852921 9 H 3.386933 2.128003 1.100273 2.577500 3.684127 10 H 3.427874 2.835633 2.404313 1.099037 2.172311 11 H 3.861102 3.426154 2.441487 1.100642 2.148341 12 H 2.781168 3.320009 3.586751 2.165364 1.099729 13 H 3.379630 3.884488 3.637765 2.154108 1.101130 14 H 2.142793 3.396831 3.912761 3.679242 2.589520 15 H 2.160533 2.751444 2.670541 2.891006 2.409119 16 H 2.783511 2.163363 1.099411 2.407775 3.027445 6 7 8 9 10 6 C 0.000000 7 H 2.142075 0.000000 8 H 3.378758 2.430142 0.000000 9 H 3.904869 4.249950 2.435344 0.000000 10 H 3.634113 4.099751 3.190243 2.464712 0.000000 11 H 3.501361 4.817509 4.191505 2.680624 1.854095 12 H 2.473940 3.120007 3.911311 4.301055 2.520490 13 H 2.383898 4.096163 4.800986 4.432387 3.105080 14 H 1.098913 2.461716 4.260017 4.983184 4.418931 15 H 1.099921 3.108616 3.839495 3.732022 3.808607 16 H 2.717351 3.867843 3.103663 1.850328 3.032899 11 12 13 14 15 11 H 0.000000 12 H 3.107293 0.000000 13 H 2.463268 1.856976 0.000000 14 H 4.303352 2.637789 2.561610 0.000000 15 H 3.143230 3.118604 2.358620 1.851730 0.000000 16 H 2.320746 3.894964 3.403480 3.777050 2.142503 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 1.226310 0.749493 0.277410 2 6 0 1.280906 -0.643013 0.300056 3 6 0 0.470426 -1.407438 -0.484827 4 6 0 -1.458263 -0.737678 0.199379 5 6 0 -1.482738 0.646096 0.289537 6 6 0 0.339613 1.412816 -0.533259 7 1 0 1.764411 1.306071 1.062687 8 1 0 1.837120 -1.122204 1.124196 9 1 0 0.378568 -2.483156 -0.272706 10 1 0 -1.343525 -1.367464 1.092736 11 1 0 -1.958663 -1.226063 -0.650617 12 1 0 -1.345403 1.147562 1.258595 13 1 0 -2.036142 1.228844 -0.463216 14 1 0 0.190286 2.494569 -0.410286 15 1 0 0.061095 1.019241 -1.521871 16 1 0 0.194727 -1.119054 -1.509292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3801575 3.8137864 2.4399789 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0528672824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_DA_1_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999260 0.002708 0.007311 -0.037675 Ang= 4.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.112623991981 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0053 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 -0.002671627 0.003358017 0.009232756 2 6 -0.008953304 0.011164325 -0.002313070 3 6 0.006551831 -0.009618857 -0.014620159 4 6 0.005675041 0.002814428 0.014102544 5 6 0.005757245 0.000641759 -0.014359411 6 6 -0.001857525 -0.004788524 0.007038898 7 1 -0.000763355 -0.000376493 -0.000114573 8 1 -0.001467129 -0.000448615 0.000125540 9 1 0.000500568 -0.001611405 -0.000901389 10 1 -0.001990037 -0.000352991 0.001585489 11 1 -0.001949933 -0.000658836 -0.000712821 12 1 -0.002247885 -0.001901442 -0.000721915 13 1 -0.001528916 -0.000368148 0.000174645 14 1 0.000871495 0.000020358 0.000359668 15 1 0.002123622 0.001005304 -0.000799842 16 1 0.001949911 0.001121119 0.001923640 ------------------------------------------------------------------- Cartesian Forces: Max 0.014620159 RMS 0.005130195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016770707 RMS 0.002850362 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11140 0.00189 0.01078 0.01294 0.01472 Eigenvalues --- 0.01938 0.02210 0.02541 0.02901 0.03238 Eigenvalues --- 0.03562 0.03757 0.04224 0.04533 0.05079 Eigenvalues --- 0.05292 0.05550 0.06246 0.06595 0.06967 Eigenvalues --- 0.08812 0.09327 0.09614 0.09969 0.10575 Eigenvalues --- 0.11230 0.17500 0.21654 0.34970 0.35290 Eigenvalues --- 0.35382 0.35604 0.38081 0.38346 0.38385 Eigenvalues --- 0.38489 0.38728 0.39023 0.49562 0.59310 Eigenvalues --- 1.14593 1.25728 Eigenvectors required to have negative eigenvalues: R12 R6 D33 D31 D13 1 0.64387 0.53400 0.19851 -0.16343 -0.15999 D7 D10 D16 D27 A29 1 0.15389 0.13457 -0.13340 0.11776 -0.10198 RFO step: Lambda0=3.274081283D-04 Lambda=-1.93890178D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03222791 RMS(Int)= 0.00068401 Iteration 2 RMS(Cart)= 0.00080130 RMS(Int)= 0.00017823 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00017823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63383 0.01153 0.00000 0.00610 0.00623 2.64006 R2 2.59341 0.00568 0.00000 0.01621 0.01644 2.60985 R3 2.08384 0.00018 0.00000 -0.00168 -0.00168 2.08216 R4 2.57535 0.01677 0.00000 0.03624 0.03614 2.61149 R5 2.08573 0.00054 0.00000 -0.00312 -0.00312 2.08261 R6 4.06909 0.00315 0.00000 -0.05237 -0.05243 4.01665 R7 2.07921 0.00058 0.00000 -0.00204 -0.00204 2.07718 R8 2.07759 0.00030 0.00000 0.00215 0.00215 2.07974 R9 2.62090 -0.01073 0.00000 -0.00920 -0.00932 2.61159 R10 2.07688 -0.00076 0.00000 0.00094 0.00094 2.07782 R11 2.07991 -0.00040 0.00000 -0.00055 -0.00055 2.07937 R12 4.04676 0.00271 0.00000 -0.04820 -0.04823 3.99853 R13 2.07819 -0.00129 0.00000 -0.00015 -0.00015 2.07803 R14 2.08083 -0.00059 0.00000 -0.00114 -0.00114 2.07970 R15 2.07665 0.00043 0.00000 -0.00001 -0.00001 2.07664 R16 2.07855 0.00030 0.00000 0.00170 0.00170 2.08025 A1 2.11509 -0.00036 0.00000 -0.00143 -0.00134 2.11374 A2 2.06416 -0.00038 0.00000 0.00286 0.00266 2.06682 A3 2.08516 0.00067 0.00000 0.00342 0.00321 2.08838 A4 2.12676 -0.00141 0.00000 -0.00885 -0.00929 2.11746 A5 2.05515 0.00008 0.00000 0.01002 0.00977 2.06493 A6 2.07855 0.00134 0.00000 0.00802 0.00780 2.08635 A7 1.74692 -0.00301 0.00000 -0.00481 -0.00509 1.74183 A8 2.07947 0.00071 0.00000 0.01112 0.01111 2.09058 A9 2.13965 0.00037 0.00000 -0.01964 -0.01987 2.11978 A10 1.73966 0.00280 0.00000 0.03129 0.03126 1.77092 A11 1.56068 -0.00178 0.00000 -0.01376 -0.01394 1.54674 A12 1.99892 -0.00026 0.00000 0.00349 0.00359 2.00251 A13 1.92495 0.00315 0.00000 -0.00120 -0.00174 1.92321 A14 1.55733 -0.00154 0.00000 0.01269 0.01313 1.57046 A15 1.59461 -0.00255 0.00000 -0.01135 -0.01127 1.58334 A16 2.11851 -0.00044 0.00000 -0.01857 -0.01864 2.09987 A17 2.07704 0.00024 0.00000 0.01281 0.01295 2.09000 A18 2.00528 0.00052 0.00000 0.00607 0.00609 2.01137 A19 1.89360 0.00430 0.00000 0.02031 0.01964 1.91325 A20 2.10602 0.00020 0.00000 -0.01190 -0.01161 2.09441 A21 2.08570 -0.00023 0.00000 0.00826 0.00784 2.09354 A22 1.63989 -0.00327 0.00000 -0.03455 -0.03447 1.60542 A23 1.54634 -0.00203 0.00000 0.01737 0.01747 1.56381 A24 2.00847 0.00034 0.00000 0.00263 0.00277 2.01124 A25 1.72117 -0.00124 0.00000 0.00905 0.00875 1.72993 A26 2.09149 -0.00014 0.00000 0.00355 0.00342 2.09491 A27 2.11950 0.00111 0.00000 -0.00468 -0.00456 2.11495 A28 1.76584 0.00168 0.00000 0.00876 0.00885 1.77469 A29 1.57254 -0.00257 0.00000 -0.01641 -0.01634 1.55620 A30 2.00248 -0.00009 0.00000 0.00010 0.00013 2.00261 D1 0.01028 -0.00013 0.00000 -0.00248 -0.00237 0.00790 D2 -2.90168 -0.00032 0.00000 -0.04937 -0.04930 -2.95097 D3 2.94376 -0.00040 0.00000 0.02449 0.02452 2.96828 D4 0.03181 -0.00059 0.00000 -0.02240 -0.02241 0.00940 D5 1.06718 -0.00278 0.00000 -0.01780 -0.01790 1.04928 D6 2.95619 -0.00162 0.00000 -0.00009 -0.00019 2.95600 D7 -0.59845 0.00083 0.00000 -0.00296 -0.00297 -0.60142 D8 -1.86384 -0.00239 0.00000 -0.04501 -0.04504 -1.90889 D9 0.02516 -0.00122 0.00000 -0.02730 -0.02733 -0.00217 D10 2.75371 0.00122 0.00000 -0.03017 -0.03012 2.72359 D11 -1.02632 0.00235 0.00000 -0.00543 -0.00535 -1.03167 D12 -2.89624 0.00066 0.00000 -0.04387 -0.04388 -2.94012 D13 0.64625 -0.00171 0.00000 -0.03008 -0.03000 0.61624 D14 1.88266 0.00238 0.00000 0.04229 0.04235 1.92501 D15 0.01273 0.00069 0.00000 0.00384 0.00382 0.01656 D16 -2.72797 -0.00168 0.00000 0.01764 0.01770 -2.71027 D17 0.79396 0.00022 0.00000 0.05328 0.05307 0.84703 D18 -1.35952 0.00064 0.00000 0.06829 0.06810 -1.29142 D19 2.91857 0.00014 0.00000 0.06192 0.06179 2.98036 D20 2.92589 0.00091 0.00000 0.07352 0.07352 2.99941 D21 0.77241 0.00134 0.00000 0.08853 0.08854 0.86095 D22 -1.23268 0.00084 0.00000 0.08215 0.08223 -1.15045 D23 -1.35366 0.00051 0.00000 0.07667 0.07654 -1.27712 D24 2.77605 0.00094 0.00000 0.09167 0.09156 2.86761 D25 0.77096 0.00044 0.00000 0.08530 0.08525 0.85621 D26 0.12117 -0.00078 0.00000 -0.05712 -0.05754 0.06363 D27 -1.73653 0.00020 0.00000 -0.02140 -0.02153 -1.75806 D28 1.85229 -0.00068 0.00000 -0.01952 -0.01972 1.83258 D29 1.90223 -0.00075 0.00000 -0.05121 -0.05152 1.85071 D30 0.04454 0.00023 0.00000 -0.01548 -0.01551 0.02902 D31 -2.64983 -0.00065 0.00000 -0.01360 -0.01369 -2.66353 D32 -1.68585 0.00022 0.00000 -0.04868 -0.04885 -1.73470 D33 2.73964 0.00119 0.00000 -0.01296 -0.01284 2.72680 D34 0.04527 0.00032 0.00000 -0.01108 -0.01102 0.03425 D35 -1.00486 -0.00083 0.00000 0.04691 0.04697 -0.95789 D36 3.13373 -0.00078 0.00000 0.03742 0.03750 -3.11196 D37 1.12194 -0.00028 0.00000 0.04008 0.04019 1.16213 D38 1.16303 -0.00075 0.00000 0.02455 0.02448 1.18751 D39 -0.98156 -0.00070 0.00000 0.01505 0.01500 -0.96656 D40 -2.99335 -0.00020 0.00000 0.01771 0.01769 -2.97565 D41 -3.11230 -0.00055 0.00000 0.02812 0.02789 -3.08441 D42 1.02630 -0.00050 0.00000 0.01863 0.01841 1.04471 D43 -0.98549 0.00000 0.00000 0.02129 0.02110 -0.96439 Item Value Threshold Converged? Maximum Force 0.016771 0.000450 NO RMS Force 0.002850 0.000300 NO Maximum Displacement 0.095818 0.001800 NO RMS Displacement 0.032169 0.001200 NO Predicted change in Energy=-8.948510D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094698 0.185374 0.705496 2 6 0 -1.100282 0.201925 -0.691452 3 6 0 -0.125272 -0.450842 -1.421530 4 6 0 1.603609 0.543099 -0.686076 5 6 0 1.579756 0.582652 0.695145 6 6 0 -0.107168 -0.477671 1.407296 7 1 0 -1.789648 0.852253 1.240614 8 1 0 -1.793914 0.888575 -1.203262 9 1 0 -0.038811 -0.268954 -2.502117 10 1 0 1.339146 1.435477 -1.271477 11 1 0 2.254809 -0.179510 -1.200422 12 1 0 1.268987 1.501257 1.213617 13 1 0 2.234652 -0.084925 1.275328 14 1 0 -0.015835 -0.337552 2.493401 15 1 0 0.336731 -1.409253 1.024006 16 1 0 0.308441 -1.402407 -1.078567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397058 0.000000 3 C 2.422561 1.381941 0.000000 4 C 3.057008 2.725335 2.125521 0.000000 5 C 2.703820 3.041415 2.907842 1.381993 0.000000 6 C 1.381075 2.419271 2.829012 2.889799 2.115930 7 H 1.101833 2.151984 3.399297 3.914321 3.423902 8 H 2.150989 1.102072 2.150824 3.453982 3.883193 9 H 3.407359 2.151036 1.099194 2.579725 3.683406 10 H 3.375615 2.794439 2.392747 1.099533 2.157036 11 H 3.871028 3.414846 2.405680 1.100353 2.151688 12 H 2.752588 3.306205 3.563517 2.153804 1.099648 13 H 3.388560 3.882305 3.602247 2.154004 1.100527 14 H 2.152673 3.407397 3.918099 3.675217 2.574182 15 H 2.166397 2.757481 2.666955 2.888086 2.370854 16 H 2.769969 2.169847 1.100548 2.369916 2.950044 6 7 8 9 10 6 C 0.000000 7 H 2.151098 0.000000 8 H 3.395108 2.444150 0.000000 9 H 3.915578 4.281423 2.471292 0.000000 10 H 3.595523 4.054640 3.181166 2.513629 0.000000 11 H 3.531009 4.835372 4.187239 2.638770 1.857868 12 H 2.418155 3.126849 3.949436 4.318642 2.486954 13 H 2.378190 4.132131 4.829126 4.412663 3.098349 14 H 1.098908 2.476191 4.281387 4.996043 4.376519 15 H 1.100819 3.111723 3.844527 3.724898 3.790326 16 H 2.684657 3.855395 3.111919 1.852510 3.025418 11 12 13 14 15 11 H 0.000000 12 H 3.102322 0.000000 13 H 2.477637 1.858034 0.000000 14 H 4.338794 2.582602 2.571423 0.000000 15 H 3.184237 3.062046 2.327899 1.852558 0.000000 16 H 2.301885 3.822044 3.314645 3.741394 2.102775 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 1.248081 0.716997 0.277686 2 6 0 1.265530 -0.679870 0.292769 3 6 0 0.405585 -1.417644 -0.498399 4 6 0 -1.458976 -0.702444 0.229434 5 6 0 -1.455467 0.678821 0.274173 6 6 0 0.362540 1.410930 -0.523340 7 1 0 1.830989 1.256991 1.041007 8 1 0 1.854980 -1.186821 1.073866 9 1 0 0.304253 -2.499583 -0.332968 10 1 0 -1.323662 -1.287875 1.150267 11 1 0 -1.990574 -1.221062 -0.582487 12 1 0 -1.289610 1.197584 1.229475 13 1 0 -2.010141 1.254468 -0.482217 14 1 0 0.240277 2.495644 -0.396663 15 1 0 0.065561 1.026055 -1.511002 16 1 0 0.114166 -1.076143 -1.503216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3787790 3.8525170 2.4515315 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1790958332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_DA_1_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.000531 -0.005960 0.012800 Ang= -1.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111728245035 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0052 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 -0.000333147 0.000427091 0.000061008 2 6 0.000674953 0.000280613 -0.001032189 3 6 -0.000531995 0.000051144 -0.000147154 4 6 0.000149556 0.000155265 -0.000748468 5 6 0.000544436 -0.000152915 0.000488039 6 6 0.000149057 -0.000499651 0.000791426 7 1 -0.000109366 -0.000045236 -0.000012639 8 1 -0.000094414 -0.000134815 -0.000003973 9 1 0.000080589 -0.000255439 0.000061411 10 1 -0.000229022 0.000060722 0.000267859 11 1 -0.000190251 0.000081468 -0.000244606 12 1 -0.000229205 -0.000190763 0.000097260 13 1 -0.000088131 -0.000049815 0.000047629 14 1 0.000055418 0.000083876 0.000012287 15 1 0.000156868 -0.000001538 0.000030745 16 1 -0.000005347 0.000189993 0.000331367 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032189 RMS 0.000319733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000821154 RMS 0.000183972 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11089 0.00147 0.01083 0.01282 0.01589 Eigenvalues --- 0.01988 0.02116 0.02541 0.02884 0.03250 Eigenvalues --- 0.03564 0.03719 0.04232 0.04526 0.05027 Eigenvalues --- 0.05287 0.05545 0.06317 0.06602 0.06968 Eigenvalues --- 0.08778 0.09224 0.09692 0.10049 0.10604 Eigenvalues --- 0.11260 0.17507 0.21761 0.34970 0.35290 Eigenvalues --- 0.35383 0.35605 0.38083 0.38342 0.38386 Eigenvalues --- 0.38490 0.38729 0.39024 0.49636 0.58988 Eigenvalues --- 1.14658 1.25749 Eigenvectors required to have negative eigenvalues: R12 R6 D33 D31 D7 1 0.64525 0.54345 0.18244 -0.16287 0.15957 D13 D10 D16 D27 A29 1 -0.15278 0.13060 -0.11856 0.11046 -0.09996 RFO step: Lambda0=9.267593301D-07 Lambda=-1.84385827D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03543427 RMS(Int)= 0.00068815 Iteration 2 RMS(Cart)= 0.00084758 RMS(Int)= 0.00021502 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00021502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64006 0.00073 0.00000 0.00431 0.00444 2.64450 R2 2.60985 0.00082 0.00000 0.00554 0.00565 2.61550 R3 2.08216 0.00004 0.00000 -0.00068 -0.00068 2.08148 R4 2.61149 -0.00047 0.00000 -0.00372 -0.00369 2.60780 R5 2.08261 -0.00002 0.00000 -0.00078 -0.00078 2.08183 R6 4.01665 -0.00002 0.00000 -0.01273 -0.01282 4.00383 R7 2.07718 -0.00010 0.00000 -0.00100 -0.00100 2.07618 R8 2.07974 -0.00006 0.00000 0.00015 0.00015 2.07989 R9 2.61159 0.00077 0.00000 0.00137 0.00124 2.61283 R10 2.07782 -0.00004 0.00000 0.00053 0.00053 2.07835 R11 2.07937 -0.00005 0.00000 -0.00103 -0.00103 2.07834 R12 3.99853 0.00001 0.00000 -0.00397 -0.00397 3.99456 R13 2.07803 -0.00005 0.00000 0.00042 0.00042 2.07846 R14 2.07970 0.00000 0.00000 -0.00070 -0.00070 2.07900 R15 2.07664 0.00003 0.00000 -0.00019 -0.00019 2.07644 R16 2.08025 0.00005 0.00000 0.00037 0.00037 2.08061 A1 2.11374 0.00004 0.00000 -0.00154 -0.00165 2.11209 A2 2.06682 -0.00007 0.00000 0.00090 0.00091 2.06774 A3 2.08838 0.00004 0.00000 0.00208 0.00211 2.09049 A4 2.11746 0.00013 0.00000 -0.00394 -0.00414 2.11332 A5 2.06493 -0.00005 0.00000 0.00196 0.00200 2.06693 A6 2.08635 -0.00006 0.00000 0.00382 0.00390 2.09024 A7 1.74183 -0.00008 0.00000 -0.01037 -0.01087 1.73095 A8 2.09058 -0.00001 0.00000 0.00582 0.00589 2.09647 A9 2.11978 0.00002 0.00000 -0.00342 -0.00343 2.11635 A10 1.77092 0.00008 0.00000 -0.00263 -0.00227 1.76866 A11 1.54674 -0.00010 0.00000 0.00625 0.00627 1.55301 A12 2.00251 0.00003 0.00000 0.00029 0.00027 2.00278 A13 1.92321 0.00006 0.00000 -0.00379 -0.00481 1.91839 A14 1.57046 -0.00007 0.00000 0.01613 0.01660 1.58706 A15 1.58334 -0.00010 0.00000 -0.00966 -0.00922 1.57412 A16 2.09987 -0.00004 0.00000 -0.01048 -0.01044 2.08943 A17 2.09000 0.00007 0.00000 0.00839 0.00846 2.09846 A18 2.01137 0.00002 0.00000 0.00116 0.00115 2.01252 A19 1.91325 0.00008 0.00000 0.00642 0.00541 1.91866 A20 2.09441 -0.00003 0.00000 -0.00308 -0.00301 2.09140 A21 2.09354 0.00014 0.00000 0.00363 0.00357 2.09711 A22 1.60542 -0.00017 0.00000 -0.02217 -0.02180 1.58362 A23 1.56381 -0.00010 0.00000 0.01674 0.01707 1.58088 A24 2.01124 -0.00004 0.00000 -0.00111 -0.00104 2.01020 A25 1.72993 -0.00028 0.00000 0.00433 0.00397 1.73389 A26 2.09491 0.00015 0.00000 0.00091 0.00097 2.09588 A27 2.11495 -0.00003 0.00000 -0.00149 -0.00148 2.11346 A28 1.77469 0.00008 0.00000 -0.00239 -0.00213 1.77257 A29 1.55620 0.00001 0.00000 -0.00103 -0.00102 1.55518 A30 2.00261 -0.00003 0.00000 0.00004 0.00002 2.00263 D1 0.00790 -0.00001 0.00000 -0.01361 -0.01359 -0.00569 D2 -2.95097 -0.00015 0.00000 -0.02554 -0.02537 -2.97635 D3 2.96828 0.00008 0.00000 -0.00434 -0.00447 2.96381 D4 0.00940 -0.00006 0.00000 -0.01627 -0.01625 -0.00685 D5 1.04928 -0.00002 0.00000 -0.00007 -0.00035 1.04894 D6 2.95600 -0.00006 0.00000 0.00027 0.00009 2.95610 D7 -0.60142 0.00015 0.00000 -0.00122 -0.00128 -0.60271 D8 -1.90889 -0.00010 0.00000 -0.00932 -0.00946 -1.91835 D9 -0.00217 -0.00014 0.00000 -0.00898 -0.00902 -0.01119 D10 2.72359 0.00007 0.00000 -0.01047 -0.01039 2.71320 D11 -1.03167 -0.00004 0.00000 -0.01131 -0.01100 -1.04266 D12 -2.94012 -0.00008 0.00000 -0.00343 -0.00321 -2.94333 D13 0.61624 -0.00020 0.00000 -0.01112 -0.01106 0.60518 D14 1.92501 0.00010 0.00000 0.00056 0.00073 1.92574 D15 0.01656 0.00006 0.00000 0.00844 0.00852 0.02508 D16 -2.71027 -0.00006 0.00000 0.00075 0.00067 -2.70960 D17 0.84703 0.00016 0.00000 0.07102 0.07092 0.91795 D18 -1.29142 0.00021 0.00000 0.07631 0.07622 -1.21521 D19 2.98036 0.00020 0.00000 0.07498 0.07497 3.05533 D20 2.99941 0.00015 0.00000 0.07270 0.07267 3.07208 D21 0.86095 0.00021 0.00000 0.07799 0.07796 0.93892 D22 -1.15045 0.00019 0.00000 0.07666 0.07672 -1.07373 D23 -1.27712 0.00016 0.00000 0.07414 0.07412 -1.20300 D24 2.86761 0.00022 0.00000 0.07943 0.07941 2.94702 D25 0.85621 0.00021 0.00000 0.07811 0.07816 0.93437 D26 0.06363 -0.00001 0.00000 -0.07469 -0.07474 -0.01111 D27 -1.75806 0.00016 0.00000 -0.04948 -0.04939 -1.80744 D28 1.83258 -0.00002 0.00000 -0.04780 -0.04792 1.78465 D29 1.85071 -0.00008 0.00000 -0.06217 -0.06234 1.78837 D30 0.02902 0.00009 0.00000 -0.03696 -0.03698 -0.00796 D31 -2.66353 -0.00009 0.00000 -0.03528 -0.03552 -2.69905 D32 -1.73470 0.00004 0.00000 -0.06426 -0.06415 -1.79885 D33 2.72680 0.00021 0.00000 -0.03904 -0.03879 2.68801 D34 0.03425 0.00003 0.00000 -0.03736 -0.03733 -0.00308 D35 -0.95789 0.00021 0.00000 0.05890 0.05896 -0.89893 D36 -3.11196 0.00013 0.00000 0.05718 0.05722 -3.05474 D37 1.16213 0.00016 0.00000 0.05756 0.05759 1.21972 D38 1.18751 0.00013 0.00000 0.04736 0.04743 1.23494 D39 -0.96656 0.00004 0.00000 0.04564 0.04569 -0.92087 D40 -2.97565 0.00007 0.00000 0.04602 0.04606 -2.92959 D41 -3.08441 0.00008 0.00000 0.04665 0.04657 -3.03784 D42 1.04471 0.00000 0.00000 0.04493 0.04483 1.08954 D43 -0.96439 0.00003 0.00000 0.04530 0.04520 -0.91919 Item Value Threshold Converged? Maximum Force 0.000821 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.118465 0.001800 NO RMS Displacement 0.035449 0.001200 NO Predicted change in Energy=-1.013240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093405 0.202489 0.696894 2 6 0 -1.093857 0.198275 -0.702508 3 6 0 -0.115313 -0.466228 -1.413316 4 6 0 1.587797 0.565023 -0.688755 5 6 0 1.591722 0.554773 0.693849 6 6 0 -0.114577 -0.465747 1.411730 7 1 0 -1.786516 0.879980 1.220193 8 1 0 -1.792342 0.868250 -1.228724 9 1 0 -0.018125 -0.309475 -2.496390 10 1 0 1.287053 1.476149 -1.226337 11 1 0 2.243755 -0.116821 -1.249456 12 1 0 1.301621 1.459180 1.248473 13 1 0 2.249425 -0.138052 1.239530 14 1 0 -0.022889 -0.312495 2.495926 15 1 0 0.315423 -1.409369 1.041720 16 1 0 0.320732 -1.406434 -1.042829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399409 0.000000 3 C 2.420090 1.379986 0.000000 4 C 3.039786 2.706651 2.118738 0.000000 5 C 2.708140 3.047825 2.897681 1.382648 0.000000 6 C 1.384064 2.422791 2.825046 2.893545 2.113829 7 H 1.101472 2.154363 3.397141 3.889637 3.434428 8 H 2.154010 1.101658 2.151124 3.436402 3.904670 9 H 3.408137 2.152446 1.098666 2.571240 3.676433 10 H 3.314756 2.752470 2.403003 1.099815 2.151481 11 H 3.876451 3.396776 2.390425 1.099808 2.156993 12 H 2.760373 3.336843 3.577711 2.152735 1.099872 13 H 3.403665 3.881001 3.568932 2.156468 1.100159 14 H 2.155859 3.411428 3.913355 3.675125 2.570332 15 H 2.168361 2.759153 2.665005 2.917483 2.368082 16 H 2.759538 2.166096 1.100628 2.370119 2.911666 6 7 8 9 10 6 C 0.000000 7 H 2.154773 0.000000 8 H 3.400947 2.448953 0.000000 9 H 3.912432 4.284274 2.478278 0.000000 10 H 3.562994 3.973381 3.138826 2.550486 0.000000 11 H 3.572868 4.830721 4.154621 2.589992 1.858324 12 H 2.395332 3.142112 4.007283 4.346708 2.474911 13 H 2.392811 4.162402 4.841571 4.373588 3.100372 14 H 1.098806 2.481909 4.289306 4.992320 4.332486 15 H 1.101014 3.113057 3.845146 3.720114 3.796626 16 H 2.664441 3.845706 3.110278 1.852292 3.045774 11 12 13 14 15 11 H 0.000000 12 H 3.100168 0.000000 13 H 2.489083 1.857300 0.000000 14 H 4.382219 2.539547 2.602378 0.000000 15 H 3.261692 3.040380 2.322874 1.852647 0.000000 16 H 2.324610 3.797888 3.246200 3.719888 2.084558 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 1.232201 0.733045 0.290712 2 6 0 1.274021 -0.665728 0.285270 3 6 0 0.423917 -1.400841 -0.515538 4 6 0 -1.431700 -0.730782 0.256961 5 6 0 -1.474357 0.651175 0.247572 6 6 0 0.340838 1.422981 -0.512465 7 1 0 1.803612 1.272477 1.062555 8 1 0 1.882410 -1.175172 1.049456 9 1 0 0.336504 -2.487057 -0.375674 10 1 0 -1.251456 -1.264245 1.201695 11 1 0 -1.964646 -1.306512 -0.513805 12 1 0 -1.335469 1.209184 1.185151 13 1 0 -2.039652 1.181365 -0.533254 14 1 0 0.196250 2.503291 -0.373188 15 1 0 0.063945 1.045701 -1.509069 16 1 0 0.118981 -1.038131 -1.508935 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3787063 3.8650448 2.4592708 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2414425500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_DA_1_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.000818 -0.000513 -0.009012 Ang= -1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111684326115 A.U. after 14 cycles NFock= 13 Conv=0.14D-08 -V/T= 1.0052 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 0.000927765 -0.001415983 -0.001402895 2 6 -0.002017608 0.000938723 0.003938763 3 6 0.002487836 -0.000545366 -0.001088647 4 6 -0.000461369 0.000095080 -0.001081536 5 6 -0.000395834 -0.000048769 0.001325368 6 6 -0.000795061 0.001206625 -0.001275770 7 1 0.000109912 -0.000016879 0.000011089 8 1 0.000158597 0.000288899 0.000061668 9 1 -0.000327412 -0.000190541 -0.000275800 10 1 0.000182960 -0.000027853 -0.000299027 11 1 0.000119458 -0.000189621 0.000105183 12 1 0.000141022 0.000111450 0.000103822 13 1 -0.000007320 -0.000169597 -0.000175918 14 1 -0.000176342 0.000083768 -0.000042016 15 1 -0.000065801 0.000052141 0.000173657 16 1 0.000119198 -0.000172076 -0.000077942 ------------------------------------------------------------------- Cartesian Forces: Max 0.003938763 RMS 0.000921432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002585028 RMS 0.000456247 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 15 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11192 0.00160 0.01007 0.01301 0.01570 Eigenvalues --- 0.01987 0.02097 0.02545 0.02881 0.03029 Eigenvalues --- 0.03564 0.03701 0.04183 0.04496 0.05049 Eigenvalues --- 0.05276 0.05587 0.06011 0.06484 0.06970 Eigenvalues --- 0.08524 0.08800 0.09650 0.10064 0.10564 Eigenvalues --- 0.11246 0.17491 0.21771 0.34970 0.35288 Eigenvalues --- 0.35382 0.35605 0.38078 0.38337 0.38387 Eigenvalues --- 0.38496 0.38730 0.39024 0.49945 0.58834 Eigenvalues --- 1.14637 1.25760 Eigenvectors required to have negative eigenvalues: R12 R6 D33 D31 D7 1 0.64255 0.53778 0.19188 -0.16225 0.16122 D13 D10 D16 D27 A29 1 -0.15669 0.13468 -0.12253 0.11736 -0.10710 RFO step: Lambda0=7.493686971D-06 Lambda=-7.15860115D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00681115 RMS(Int)= 0.00003151 Iteration 2 RMS(Cart)= 0.00003340 RMS(Int)= 0.00000808 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64450 -0.00230 0.00000 -0.00239 -0.00239 2.64211 R2 2.61550 -0.00169 0.00000 -0.00405 -0.00406 2.61144 R3 2.08148 -0.00007 0.00000 0.00057 0.00057 2.08204 R4 2.60780 0.00259 0.00000 0.00471 0.00471 2.61251 R5 2.08183 0.00005 0.00000 0.00028 0.00028 2.08212 R6 4.00383 -0.00041 0.00000 -0.00193 -0.00193 4.00190 R7 2.07618 0.00022 0.00000 0.00075 0.00075 2.07692 R8 2.07989 0.00017 0.00000 0.00050 0.00050 2.08039 R9 2.61283 0.00101 0.00000 -0.00002 -0.00002 2.61281 R10 2.07835 0.00007 0.00000 -0.00041 -0.00041 2.07794 R11 2.07834 0.00014 0.00000 0.00092 0.00092 2.07925 R12 3.99456 -0.00021 0.00000 0.01196 0.01196 4.00652 R13 2.07846 0.00011 0.00000 -0.00050 -0.00050 2.07795 R14 2.07900 0.00002 0.00000 0.00014 0.00014 2.07914 R15 2.07644 -0.00004 0.00000 0.00007 0.00007 2.07651 R16 2.08061 -0.00013 0.00000 -0.00062 -0.00062 2.08000 A1 2.11209 0.00038 0.00000 0.00255 0.00254 2.11463 A2 2.06774 -0.00013 0.00000 -0.00147 -0.00147 2.06627 A3 2.09049 -0.00026 0.00000 -0.00206 -0.00206 2.08843 A4 2.11332 -0.00010 0.00000 0.00111 0.00110 2.11442 A5 2.06693 0.00001 0.00000 -0.00088 -0.00089 2.06604 A6 2.09024 0.00009 0.00000 -0.00140 -0.00140 2.08884 A7 1.73095 -0.00008 0.00000 0.00442 0.00441 1.73536 A8 2.09647 0.00020 0.00000 -0.00184 -0.00187 2.09460 A9 2.11635 -0.00024 0.00000 0.00017 0.00017 2.11651 A10 1.76866 0.00014 0.00000 0.00570 0.00572 1.77437 A11 1.55301 0.00016 0.00000 -0.00236 -0.00236 1.55064 A12 2.00278 -0.00006 0.00000 -0.00140 -0.00140 2.00138 A13 1.91839 -0.00039 0.00000 0.00090 0.00088 1.91927 A14 1.58706 0.00033 0.00000 -0.00031 -0.00031 1.58675 A15 1.57412 0.00001 0.00000 -0.00140 -0.00139 1.57273 A16 2.08943 -0.00003 0.00000 0.00552 0.00553 2.09496 A17 2.09846 0.00011 0.00000 -0.00417 -0.00417 2.09429 A18 2.01252 -0.00006 0.00000 -0.00115 -0.00115 2.01137 A19 1.91866 -0.00014 0.00000 -0.00011 -0.00013 1.91853 A20 2.09140 0.00008 0.00000 0.00342 0.00341 2.09481 A21 2.09711 -0.00012 0.00000 -0.00343 -0.00345 2.09367 A22 1.58362 -0.00001 0.00000 0.00342 0.00342 1.58704 A23 1.58088 0.00019 0.00000 -0.00825 -0.00826 1.57262 A24 2.01020 0.00004 0.00000 0.00227 0.00228 2.01248 A25 1.73389 0.00050 0.00000 0.00211 0.00210 1.73599 A26 2.09588 -0.00021 0.00000 -0.00153 -0.00153 2.09435 A27 2.11346 0.00006 0.00000 0.00383 0.00383 2.11729 A28 1.77257 -0.00014 0.00000 -0.00050 -0.00050 1.77207 A29 1.55518 -0.00012 0.00000 -0.00621 -0.00621 1.54897 A30 2.00263 0.00005 0.00000 -0.00046 -0.00047 2.00216 D1 -0.00569 0.00005 0.00000 0.00595 0.00596 0.00027 D2 -2.97635 0.00003 0.00000 0.01388 0.01390 -2.96245 D3 2.96381 0.00001 0.00000 -0.00070 -0.00069 2.96312 D4 -0.00685 -0.00001 0.00000 0.00724 0.00725 0.00040 D5 1.04894 0.00003 0.00000 -0.00827 -0.00828 1.04066 D6 2.95610 0.00012 0.00000 -0.00804 -0.00805 2.94805 D7 -0.60271 -0.00015 0.00000 -0.00302 -0.00302 -0.60573 D8 -1.91835 0.00006 0.00000 -0.00161 -0.00161 -1.91995 D9 -0.01119 0.00014 0.00000 -0.00138 -0.00138 -0.01257 D10 2.71320 -0.00012 0.00000 0.00364 0.00365 2.71684 D11 -1.04266 -0.00017 0.00000 -0.00028 -0.00027 -1.04293 D12 -2.94333 -0.00036 0.00000 -0.00947 -0.00946 -2.95279 D13 0.60518 -0.00008 0.00000 -0.00030 -0.00030 0.60488 D14 1.92574 -0.00016 0.00000 -0.00827 -0.00825 1.91749 D15 0.02508 -0.00035 0.00000 -0.01746 -0.01745 0.00763 D16 -2.70960 -0.00007 0.00000 -0.00829 -0.00829 -2.71788 D17 0.91795 -0.00039 0.00000 -0.01088 -0.01088 0.90707 D18 -1.21521 -0.00042 0.00000 -0.01699 -0.01700 -1.23220 D19 3.05533 -0.00036 0.00000 -0.01581 -0.01582 3.03951 D20 3.07208 -0.00016 0.00000 -0.00946 -0.00945 3.06263 D21 0.93892 -0.00019 0.00000 -0.01558 -0.01557 0.92335 D22 -1.07373 -0.00013 0.00000 -0.01439 -0.01438 -1.08811 D23 -1.20300 -0.00018 0.00000 -0.01097 -0.01097 -1.21397 D24 2.94702 -0.00020 0.00000 -0.01709 -0.01709 2.92994 D25 0.93437 -0.00014 0.00000 -0.01590 -0.01590 0.91847 D26 -0.01111 -0.00028 0.00000 0.00780 0.00780 -0.00331 D27 -1.80744 -0.00021 0.00000 0.00186 0.00186 -1.80559 D28 1.78465 -0.00021 0.00000 -0.00441 -0.00441 1.78025 D29 1.78837 -0.00014 0.00000 0.01080 0.01080 1.79918 D30 -0.00796 -0.00007 0.00000 0.00486 0.00486 -0.00310 D31 -2.69905 -0.00006 0.00000 -0.00141 -0.00141 -2.70045 D32 -1.79885 -0.00009 0.00000 0.01104 0.01104 -1.78781 D33 2.68801 -0.00002 0.00000 0.00509 0.00510 2.69310 D34 -0.00308 -0.00001 0.00000 -0.00117 -0.00117 -0.00425 D35 -0.89893 -0.00007 0.00000 -0.00246 -0.00246 -0.90139 D36 -3.05474 0.00002 0.00000 -0.00140 -0.00139 -3.05613 D37 1.21972 0.00001 0.00000 0.00047 0.00047 1.22019 D38 1.23494 -0.00003 0.00000 0.00273 0.00273 1.23767 D39 -0.92087 0.00006 0.00000 0.00379 0.00380 -0.91707 D40 -2.92959 0.00005 0.00000 0.00566 0.00566 -2.92393 D41 -3.03784 0.00001 0.00000 0.00491 0.00490 -3.03294 D42 1.08954 0.00011 0.00000 0.00597 0.00597 1.09550 D43 -0.91919 0.00010 0.00000 0.00784 0.00783 -0.91136 Item Value Threshold Converged? Maximum Force 0.002585 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.022185 0.001800 NO RMS Displacement 0.006808 0.001200 NO Predicted change in Energy=-3.218291D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.097688 0.194751 0.698582 2 6 0 -1.096298 0.197461 -0.699559 3 6 0 -0.114064 -0.461855 -1.414939 4 6 0 1.590832 0.564160 -0.690133 5 6 0 1.592134 0.559732 0.692496 6 6 0 -0.117223 -0.466720 1.413311 7 1 0 -1.793426 0.869139 1.223034 8 1 0 -1.790833 0.874264 -1.222571 9 1 0 -0.024058 -0.304293 -2.498917 10 1 0 1.298793 1.472153 -1.237286 11 1 0 2.244476 -0.127016 -1.243008 12 1 0 1.303917 1.465185 1.245867 13 1 0 2.244060 -0.137947 1.239073 14 1 0 -0.026993 -0.309641 2.497117 15 1 0 0.322314 -1.406757 1.046364 16 1 0 0.324560 -1.403119 -1.049431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398144 0.000000 3 C 2.421904 1.382479 0.000000 4 C 3.048464 2.712051 2.117716 0.000000 5 C 2.714478 3.049053 2.897592 1.382637 0.000000 6 C 1.381916 2.421558 2.828256 2.899076 2.120161 7 H 1.101771 2.152556 3.398631 3.899541 3.440817 8 H 2.152444 1.101809 2.152619 3.437341 3.900113 9 H 3.409652 2.153868 1.099061 2.575612 3.680181 10 H 3.335036 2.765944 2.401689 1.099598 2.154674 11 H 3.878578 3.400205 2.388387 1.100294 2.154844 12 H 2.771503 3.339586 3.578274 2.154591 1.099606 13 H 3.401485 3.876697 3.565031 2.154414 1.100232 14 H 2.153027 3.408709 3.915984 3.679599 2.575663 15 H 2.168453 2.763009 2.672317 2.917032 2.367435 16 H 2.762522 2.168664 1.100893 2.367007 2.914420 6 7 8 9 10 6 C 0.000000 7 H 2.151831 0.000000 8 H 3.398099 2.445611 0.000000 9 H 3.916707 4.284918 2.477811 0.000000 10 H 3.576310 3.997326 3.146979 2.549001 0.000000 11 H 3.570582 4.835115 4.157728 2.599035 1.857873 12 H 2.404149 3.154255 4.002481 4.349480 2.483168 13 H 2.390420 4.161222 4.833696 4.375454 3.101340 14 H 1.098840 2.476508 4.283554 4.996038 4.344913 15 H 1.100688 3.112437 3.849222 3.728863 3.802196 16 H 2.671538 3.848781 3.113091 1.852016 3.041645 11 12 13 14 15 11 H 0.000000 12 H 3.100686 0.000000 13 H 2.482106 1.858480 0.000000 14 H 4.379665 2.546951 2.601891 0.000000 15 H 3.251718 3.041611 2.310871 1.852124 0.000000 16 H 2.313436 3.801934 3.243824 3.727907 2.095800 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 1.259722 0.694092 0.285937 2 6 0 1.253545 -0.704038 0.285706 3 6 0 0.376711 -1.415117 -0.512277 4 6 0 -1.458252 -0.686010 0.253254 5 6 0 -1.454535 0.696621 0.251361 6 6 0 0.389456 1.413110 -0.511148 7 1 0 1.850360 1.215196 1.056324 8 1 0 1.839341 -1.230390 1.056277 9 1 0 0.261097 -2.499010 -0.371764 10 1 0 -1.304651 -1.235471 1.193262 11 1 0 -2.004875 -1.235655 -0.527603 12 1 0 -1.300875 1.247693 1.190424 13 1 0 -1.995040 1.246423 -0.533548 14 1 0 0.280520 2.496987 -0.366949 15 1 0 0.091797 1.049025 -1.506313 16 1 0 0.082440 -1.046754 -1.507103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3776148 3.8555158 2.4526664 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1878303486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_DA_1_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.000235 0.000167 0.016138 Ang= -1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111658055721 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 1.0052 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 0.000369370 -0.000001794 -0.000767754 2 6 0.000617629 -0.000279610 0.000453688 3 6 -0.000552853 0.000159663 0.000204311 4 6 0.000017482 0.000016034 -0.000391909 5 6 -0.000044832 -0.000051755 0.000236497 6 6 -0.000015950 0.000155779 0.000011438 7 1 -0.000036320 -0.000025014 0.000004139 8 1 -0.000001010 -0.000108315 -0.000030605 9 1 -0.000038545 0.000090108 0.000126028 10 1 0.000009355 0.000079554 0.000014524 11 1 0.000033523 -0.000001512 0.000022840 12 1 -0.000098960 -0.000069950 0.000026269 13 1 0.000067658 0.000082135 0.000051899 14 1 -0.000084717 -0.000032919 0.000066811 15 1 -0.000103530 -0.000051592 -0.000085639 16 1 -0.000138298 0.000039188 0.000057465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767754 RMS 0.000211092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772182 RMS 0.000136110 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.11374 0.00112 0.01003 0.01302 0.01564 Eigenvalues --- 0.01965 0.02065 0.02560 0.02894 0.03178 Eigenvalues --- 0.03568 0.03699 0.04187 0.04496 0.05058 Eigenvalues --- 0.05280 0.05615 0.05956 0.06479 0.06979 Eigenvalues --- 0.08387 0.08789 0.09652 0.10047 0.10549 Eigenvalues --- 0.11225 0.17494 0.21783 0.34970 0.35288 Eigenvalues --- 0.35383 0.35604 0.38082 0.38339 0.38389 Eigenvalues --- 0.38501 0.38730 0.39025 0.50282 0.59374 Eigenvalues --- 1.14680 1.25798 Eigenvectors required to have negative eigenvalues: R12 R6 D33 D7 D31 1 0.64099 0.54032 0.19240 0.16142 -0.16084 D13 D10 D16 D27 A29 1 -0.15651 0.13274 -0.12012 0.11898 -0.10613 RFO step: Lambda0=2.103494939D-08 Lambda=-8.79629037D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00578646 RMS(Int)= 0.00001809 Iteration 2 RMS(Cart)= 0.00002183 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64211 -0.00072 0.00000 -0.00076 -0.00075 2.64136 R2 2.61144 -0.00023 0.00000 -0.00021 -0.00021 2.61123 R3 2.08204 0.00001 0.00000 0.00017 0.00017 2.08221 R4 2.61251 -0.00077 0.00000 -0.00190 -0.00190 2.61061 R5 2.08212 -0.00005 0.00000 0.00008 0.00008 2.08220 R6 4.00190 0.00005 0.00000 0.00432 0.00432 4.00623 R7 2.07692 -0.00011 0.00000 -0.00041 -0.00041 2.07652 R8 2.08039 -0.00007 0.00000 -0.00047 -0.00047 2.07992 R9 2.61281 0.00026 0.00000 -0.00010 -0.00010 2.61271 R10 2.07794 0.00006 0.00000 -0.00002 -0.00002 2.07791 R11 2.07925 0.00001 0.00000 -0.00007 -0.00007 2.07919 R12 4.00652 -0.00008 0.00000 -0.00273 -0.00273 4.00379 R13 2.07795 -0.00002 0.00000 -0.00011 -0.00011 2.07785 R14 2.07914 0.00001 0.00000 0.00012 0.00012 2.07925 R15 2.07651 0.00005 0.00000 0.00022 0.00022 2.07672 R16 2.08000 0.00003 0.00000 0.00020 0.00020 2.08019 A1 2.11463 0.00012 0.00000 0.00053 0.00053 2.11516 A2 2.06627 -0.00005 0.00000 -0.00008 -0.00008 2.06619 A3 2.08843 -0.00005 0.00000 -0.00028 -0.00028 2.08815 A4 2.11442 0.00016 0.00000 0.00114 0.00114 2.11557 A5 2.06604 -0.00002 0.00000 0.00004 0.00004 2.06608 A6 2.08884 -0.00013 0.00000 -0.00117 -0.00118 2.08766 A7 1.73536 -0.00005 0.00000 -0.00132 -0.00133 1.73403 A8 2.09460 -0.00001 0.00000 -0.00160 -0.00161 2.09299 A9 2.11651 -0.00006 0.00000 -0.00056 -0.00056 2.11595 A10 1.77437 -0.00005 0.00000 -0.00117 -0.00117 1.77321 A11 1.55064 0.00012 0.00000 0.00138 0.00138 1.55202 A12 2.00138 0.00006 0.00000 0.00274 0.00274 2.00412 A13 1.91927 -0.00016 0.00000 -0.00006 -0.00008 1.91919 A14 1.58675 0.00005 0.00000 -0.00210 -0.00209 1.58465 A15 1.57273 0.00013 0.00000 0.00216 0.00217 1.57491 A16 2.09496 -0.00002 0.00000 0.00052 0.00052 2.09548 A17 2.09429 0.00000 0.00000 -0.00122 -0.00122 2.09307 A18 2.01137 0.00002 0.00000 0.00077 0.00077 2.01214 A19 1.91853 -0.00006 0.00000 0.00047 0.00045 1.91898 A20 2.09481 -0.00001 0.00000 0.00039 0.00039 2.09520 A21 2.09367 0.00006 0.00000 0.00037 0.00037 2.09404 A22 1.58704 -0.00003 0.00000 0.00029 0.00030 1.58734 A23 1.57262 0.00005 0.00000 -0.00082 -0.00082 1.57181 A24 2.01248 -0.00003 0.00000 -0.00081 -0.00082 2.01166 A25 1.73599 -0.00015 0.00000 -0.00388 -0.00389 1.73210 A26 2.09435 0.00005 0.00000 -0.00062 -0.00062 2.09373 A27 2.11729 -0.00011 0.00000 -0.00203 -0.00202 2.11527 A28 1.77207 0.00005 0.00000 0.00239 0.00240 1.77447 A29 1.54897 0.00017 0.00000 0.00461 0.00461 1.55358 A30 2.00216 0.00003 0.00000 0.00156 0.00155 2.00371 D1 0.00027 -0.00002 0.00000 0.00104 0.00104 0.00131 D2 -2.96245 -0.00010 0.00000 0.00111 0.00111 -2.96134 D3 2.96312 0.00009 0.00000 0.00210 0.00210 2.96522 D4 0.00040 0.00001 0.00000 0.00217 0.00217 0.00257 D5 1.04066 0.00015 0.00000 0.00326 0.00325 1.04391 D6 2.94805 0.00013 0.00000 0.00333 0.00333 2.95138 D7 -0.60573 0.00006 0.00000 0.00062 0.00062 -0.60510 D8 -1.91995 0.00004 0.00000 0.00217 0.00216 -1.91779 D9 -0.01257 0.00002 0.00000 0.00224 0.00224 -0.01033 D10 2.71684 -0.00005 0.00000 -0.00047 -0.00047 2.71638 D11 -1.04293 -0.00014 0.00000 0.00050 0.00051 -1.04242 D12 -2.95279 -0.00004 0.00000 0.00342 0.00342 -2.94936 D13 0.60488 -0.00003 0.00000 0.00119 0.00119 0.60608 D14 1.91749 -0.00004 0.00000 0.00056 0.00056 1.91805 D15 0.00763 0.00005 0.00000 0.00348 0.00348 0.01111 D16 -2.71788 0.00006 0.00000 0.00125 0.00125 -2.71663 D17 0.90707 -0.00002 0.00000 -0.00941 -0.00941 0.89767 D18 -1.23220 0.00002 0.00000 -0.00903 -0.00903 -1.24124 D19 3.03951 0.00000 0.00000 -0.00982 -0.00982 3.02970 D20 3.06263 -0.00006 0.00000 -0.01200 -0.01200 3.05063 D21 0.92335 -0.00003 0.00000 -0.01162 -0.01162 0.91173 D22 -1.08811 -0.00005 0.00000 -0.01241 -0.01241 -1.10052 D23 -1.21397 0.00002 0.00000 -0.00898 -0.00898 -1.22295 D24 2.92994 0.00006 0.00000 -0.00861 -0.00861 2.92133 D25 0.91847 0.00004 0.00000 -0.00939 -0.00939 0.90908 D26 -0.00331 0.00003 0.00000 0.01161 0.01162 0.00831 D27 -1.80559 0.00011 0.00000 0.01073 0.01073 -1.79486 D28 1.78025 0.00008 0.00000 0.01108 0.01108 1.79132 D29 1.79918 -0.00003 0.00000 0.00919 0.00919 1.80836 D30 -0.00310 0.00005 0.00000 0.00830 0.00830 0.00520 D31 -2.70045 0.00002 0.00000 0.00865 0.00864 -2.69181 D32 -1.78781 -0.00002 0.00000 0.00954 0.00955 -1.77826 D33 2.69310 0.00006 0.00000 0.00866 0.00866 2.70176 D34 -0.00425 0.00002 0.00000 0.00901 0.00901 0.00476 D35 -0.90139 0.00009 0.00000 -0.01034 -0.01034 -0.91173 D36 -3.05613 0.00007 0.00000 -0.00910 -0.00910 -3.06523 D37 1.22019 0.00000 0.00000 -0.01186 -0.01186 1.20833 D38 1.23767 0.00006 0.00000 -0.00967 -0.00967 1.22800 D39 -0.91707 0.00003 0.00000 -0.00843 -0.00842 -0.92549 D40 -2.92393 -0.00003 0.00000 -0.01119 -0.01119 -2.93512 D41 -3.03294 0.00002 0.00000 -0.01050 -0.01049 -3.04343 D42 1.09550 0.00000 0.00000 -0.00926 -0.00925 1.08625 D43 -0.91136 -0.00007 0.00000 -0.01201 -0.01202 -0.92338 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.021424 0.001800 NO RMS Displacement 0.005787 0.001200 NO Predicted change in Energy=-4.399926D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094589 0.193822 0.699605 2 6 0 -1.094876 0.198325 -0.698134 3 6 0 -0.116405 -0.461368 -1.416374 4 6 0 1.592673 0.561347 -0.690067 5 6 0 1.588996 0.564022 0.692510 6 6 0 -0.114478 -0.469521 1.412869 7 1 0 -1.789657 0.867749 1.225722 8 1 0 -1.788458 0.877444 -1.219496 9 1 0 -0.027695 -0.298363 -2.499435 10 1 0 1.304837 1.466911 -1.243412 11 1 0 2.246851 -0.134890 -1.235845 12 1 0 1.293484 1.470319 1.240513 13 1 0 2.243205 -0.126610 1.245395 14 1 0 -0.025735 -0.315590 2.497365 15 1 0 0.322750 -1.409430 1.042537 16 1 0 0.319601 -1.404671 -1.053753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397746 0.000000 3 C 2.421463 1.381474 0.000000 4 C 3.047563 2.711969 2.120004 0.000000 5 C 2.709009 3.044798 2.899519 1.382585 0.000000 6 C 1.381806 2.421473 2.829255 2.898171 2.118715 7 H 1.101861 2.152225 3.398087 3.899268 3.433928 8 H 2.152148 1.101851 2.151031 3.436897 3.893738 9 H 3.407985 2.151804 1.098845 2.576530 3.680477 10 H 3.339658 2.768621 2.401688 1.099584 2.154936 11 H 3.875466 3.401074 2.392521 1.100258 2.154020 12 H 2.761326 3.328751 3.574668 2.154735 1.099549 13 H 3.397269 3.876297 3.572792 2.154644 1.100293 14 H 2.152648 3.408575 3.917503 3.680759 2.576544 15 H 2.167227 2.761246 2.671690 2.915233 2.370740 16 H 2.762133 2.167212 1.100644 2.370277 2.921738 6 7 8 9 10 6 C 0.000000 7 H 2.151637 0.000000 8 H 3.397921 2.445238 0.000000 9 H 3.917007 4.282654 2.474076 0.000000 10 H 3.580510 4.003937 3.149050 2.543507 0.000000 11 H 3.564202 4.833011 4.160385 2.607095 1.858283 12 H 2.403133 3.141508 3.987670 4.342921 2.483952 13 H 2.388369 4.153687 4.830954 4.382949 3.100646 14 H 1.098955 2.475639 4.283174 4.996830 4.352142 15 H 1.100792 3.111489 3.847569 3.728652 3.803077 16 H 2.673416 3.848230 3.111178 1.853248 3.041817 11 12 13 14 15 11 H 0.000000 12 H 3.101282 0.000000 13 H 2.481256 1.858004 0.000000 14 H 4.374261 2.551370 2.598314 0.000000 15 H 3.243091 3.045402 2.318388 1.853228 0.000000 16 H 2.315123 3.804954 3.258800 3.730389 2.096298 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 1.255244 0.698043 0.285913 2 6 0 1.253797 -0.699701 0.287656 3 6 0 0.383181 -1.415707 -0.510988 4 6 0 -1.457876 -0.689493 0.248973 5 6 0 -1.453582 0.693072 0.254887 6 6 0 0.384636 1.413547 -0.513763 7 1 0 1.843326 1.222196 1.056316 8 1 0 1.838843 -1.223034 1.060909 9 1 0 0.270499 -2.498972 -0.365041 10 1 0 -1.307644 -1.244800 1.186070 11 1 0 -2.002231 -1.233308 -0.537482 12 1 0 -1.295029 1.239101 1.196015 13 1 0 -1.997961 1.247907 -0.523865 14 1 0 0.274916 2.497851 -0.372523 15 1 0 0.091036 1.045399 -1.508754 16 1 0 0.091850 -1.050899 -1.507713 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3749494 3.8599417 2.4545783 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2025903303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_DA_1_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000097 0.000365 -0.001333 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111657280644 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0052 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 -0.000092182 0.000055168 -0.000241531 2 6 -0.000186641 0.000286439 0.000437079 3 6 0.000048844 -0.000091034 -0.000147207 4 6 0.000116856 -0.000048191 -0.000220457 5 6 0.000137148 -0.000110962 0.000325243 6 6 -0.000253573 -0.000041518 -0.000019066 7 1 0.000004627 -0.000000602 -0.000018757 8 1 -0.000084598 -0.000018979 0.000027888 9 1 0.000100376 -0.000130158 -0.000068623 10 1 -0.000075807 -0.000006947 0.000016254 11 1 -0.000029523 0.000030299 -0.000081489 12 1 -0.000009076 0.000066846 -0.000000869 13 1 0.000003789 -0.000001539 0.000002801 14 1 0.000072017 -0.000056027 -0.000048824 15 1 0.000123795 0.000069724 0.000059894 16 1 0.000123949 -0.000002519 -0.000022335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437079 RMS 0.000128113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439579 RMS 0.000076178 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.11523 0.00067 0.01060 0.01308 0.01622 Eigenvalues --- 0.01949 0.02049 0.02560 0.02889 0.03224 Eigenvalues --- 0.03570 0.03718 0.04190 0.04492 0.05089 Eigenvalues --- 0.05281 0.05632 0.05902 0.06471 0.06983 Eigenvalues --- 0.08283 0.08800 0.09637 0.10049 0.10549 Eigenvalues --- 0.11231 0.17495 0.21778 0.34971 0.35288 Eigenvalues --- 0.35385 0.35605 0.38085 0.38338 0.38392 Eigenvalues --- 0.38505 0.38729 0.39025 0.50415 0.59740 Eigenvalues --- 1.14562 1.25833 Eigenvectors required to have negative eigenvalues: R12 R6 D33 D7 D31 1 0.64101 0.54163 0.19345 0.16070 -0.15897 D13 D10 D27 D16 A29 1 -0.15567 0.13147 0.12031 -0.11952 -0.10623 RFO step: Lambda0=2.823055512D-08 Lambda=-4.45561274D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00378221 RMS(Int)= 0.00000777 Iteration 2 RMS(Cart)= 0.00000955 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64136 -0.00024 0.00000 0.00019 0.00020 2.64155 R2 2.61123 0.00009 0.00000 0.00018 0.00018 2.61142 R3 2.08221 -0.00001 0.00000 -0.00008 -0.00008 2.08213 R4 2.61061 0.00044 0.00000 0.00067 0.00067 2.61128 R5 2.08220 0.00003 0.00000 -0.00006 -0.00006 2.08214 R6 4.00623 0.00001 0.00000 -0.00122 -0.00122 4.00501 R7 2.07652 0.00006 0.00000 0.00009 0.00009 2.07660 R8 2.07992 0.00004 0.00000 0.00020 0.00020 2.08011 R9 2.61271 0.00030 0.00000 0.00028 0.00027 2.61298 R10 2.07791 0.00001 0.00000 0.00008 0.00008 2.07799 R11 2.07919 0.00000 0.00000 -0.00004 -0.00004 2.07914 R12 4.00379 0.00007 0.00000 0.00053 0.00053 4.00432 R13 2.07785 0.00006 0.00000 0.00014 0.00014 2.07799 R14 2.07925 0.00000 0.00000 -0.00008 -0.00008 2.07917 R15 2.07672 -0.00005 0.00000 -0.00007 -0.00007 2.07665 R16 2.08019 -0.00003 0.00000 -0.00002 -0.00002 2.08017 A1 2.11516 0.00000 0.00000 -0.00030 -0.00031 2.11485 A2 2.06619 -0.00001 0.00000 0.00015 0.00015 2.06634 A3 2.08815 0.00002 0.00000 0.00017 0.00017 2.08832 A4 2.11557 -0.00002 0.00000 -0.00066 -0.00066 2.11491 A5 2.06608 -0.00004 0.00000 0.00022 0.00022 2.06630 A6 2.08766 0.00007 0.00000 0.00059 0.00059 2.08825 A7 1.73403 0.00005 0.00000 -0.00007 -0.00008 1.73395 A8 2.09299 0.00006 0.00000 0.00121 0.00121 2.09421 A9 2.11595 0.00003 0.00000 0.00014 0.00014 2.11609 A10 1.77321 -0.00001 0.00000 0.00040 0.00040 1.77361 A11 1.55202 -0.00010 0.00000 -0.00061 -0.00061 1.55141 A12 2.00412 -0.00007 0.00000 -0.00130 -0.00130 2.00281 A13 1.91919 0.00000 0.00000 -0.00024 -0.00026 1.91893 A14 1.58465 0.00000 0.00000 0.00126 0.00127 1.58592 A15 1.57491 -0.00004 0.00000 -0.00115 -0.00115 1.57376 A16 2.09548 -0.00002 0.00000 -0.00086 -0.00085 2.09463 A17 2.09307 0.00006 0.00000 0.00102 0.00102 2.09408 A18 2.01214 -0.00002 0.00000 -0.00011 -0.00011 2.01203 A19 1.91898 -0.00008 0.00000 -0.00012 -0.00013 1.91885 A20 2.09520 -0.00002 0.00000 -0.00058 -0.00058 2.09462 A21 2.09404 0.00001 0.00000 0.00006 0.00006 2.09410 A22 1.58734 0.00003 0.00000 -0.00112 -0.00112 1.58622 A23 1.57181 0.00006 0.00000 0.00178 0.00178 1.57359 A24 2.01166 0.00001 0.00000 0.00033 0.00033 2.01199 A25 1.73210 0.00013 0.00000 0.00192 0.00192 1.73402 A26 2.09373 0.00001 0.00000 0.00049 0.00049 2.09422 A27 2.11527 0.00006 0.00000 0.00072 0.00072 2.11599 A28 1.77447 -0.00007 0.00000 -0.00069 -0.00069 1.77378 A29 1.55358 -0.00013 0.00000 -0.00207 -0.00207 1.55151 A30 2.00371 -0.00005 0.00000 -0.00096 -0.00096 2.00276 D1 0.00131 0.00001 0.00000 -0.00124 -0.00124 0.00007 D2 -2.96134 -0.00005 0.00000 -0.00229 -0.00228 -2.96362 D3 2.96522 0.00003 0.00000 -0.00117 -0.00117 2.96405 D4 0.00257 -0.00003 0.00000 -0.00221 -0.00221 0.00035 D5 1.04391 -0.00001 0.00000 -0.00082 -0.00082 1.04309 D6 2.95138 0.00000 0.00000 -0.00019 -0.00019 2.95118 D7 -0.60510 0.00005 0.00000 0.00030 0.00030 -0.60481 D8 -1.91779 -0.00002 0.00000 -0.00089 -0.00089 -1.91868 D9 -0.01033 -0.00001 0.00000 -0.00026 -0.00026 -0.01059 D10 2.71638 0.00004 0.00000 0.00023 0.00023 2.71660 D11 -1.04242 0.00001 0.00000 -0.00044 -0.00043 -1.04286 D12 -2.94936 -0.00003 0.00000 -0.00133 -0.00132 -2.95069 D13 0.60608 -0.00007 0.00000 -0.00118 -0.00118 0.60490 D14 1.91805 0.00005 0.00000 0.00058 0.00058 1.91863 D15 0.01111 0.00002 0.00000 -0.00031 -0.00031 0.01080 D16 -2.71663 -0.00002 0.00000 -0.00016 -0.00016 -2.71680 D17 0.89767 -0.00003 0.00000 0.00687 0.00687 0.90454 D18 -1.24124 0.00000 0.00000 0.00731 0.00731 -1.23393 D19 3.02970 0.00002 0.00000 0.00742 0.00742 3.03712 D20 3.05063 0.00005 0.00000 0.00828 0.00828 3.05891 D21 0.91173 0.00007 0.00000 0.00872 0.00872 0.92044 D22 -1.10052 0.00009 0.00000 0.00883 0.00883 -1.09169 D23 -1.22295 -0.00005 0.00000 0.00684 0.00684 -1.21611 D24 2.92133 -0.00002 0.00000 0.00728 0.00728 2.92861 D25 0.90908 0.00000 0.00000 0.00739 0.00739 0.91647 D26 0.00831 -0.00004 0.00000 -0.00797 -0.00797 0.00034 D27 -1.79486 -0.00001 0.00000 -0.00618 -0.00618 -1.80103 D28 1.79132 -0.00002 0.00000 -0.00579 -0.00579 1.78553 D29 1.80836 -0.00006 0.00000 -0.00698 -0.00698 1.80139 D30 0.00520 -0.00003 0.00000 -0.00518 -0.00518 0.00001 D31 -2.69181 -0.00004 0.00000 -0.00479 -0.00480 -2.69660 D32 -1.77826 -0.00001 0.00000 -0.00687 -0.00687 -1.78512 D33 2.70176 0.00002 0.00000 -0.00507 -0.00507 2.69669 D34 0.00476 0.00001 0.00000 -0.00468 -0.00468 0.00007 D35 -0.91173 0.00001 0.00000 0.00661 0.00661 -0.90512 D36 -3.06523 -0.00002 0.00000 0.00563 0.00563 -3.05960 D37 1.20833 0.00006 0.00000 0.00712 0.00712 1.21545 D38 1.22800 -0.00002 0.00000 0.00545 0.00545 1.23346 D39 -0.92549 -0.00005 0.00000 0.00448 0.00448 -0.92102 D40 -2.93512 0.00003 0.00000 0.00596 0.00596 -2.92916 D41 -3.04343 -0.00001 0.00000 0.00580 0.00581 -3.03763 D42 1.08625 -0.00004 0.00000 0.00483 0.00483 1.09108 D43 -0.92338 0.00004 0.00000 0.00632 0.00632 -0.91706 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.012361 0.001800 NO RMS Displacement 0.003782 0.001200 NO Predicted change in Energy=-2.213891D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095653 0.195256 0.698694 2 6 0 -1.095327 0.197905 -0.699152 3 6 0 -0.115352 -0.462367 -1.415490 4 6 0 1.591465 0.563382 -0.690027 5 6 0 1.590920 0.560977 0.692701 6 6 0 -0.115879 -0.467716 1.412955 7 1 0 -1.790636 0.870039 1.223735 8 1 0 -1.789841 0.874934 -1.221924 9 1 0 -0.025468 -0.302924 -2.499032 10 1 0 1.299987 1.470735 -1.238598 11 1 0 2.245642 -0.128881 -1.240794 12 1 0 1.298996 1.466413 1.244189 13 1 0 2.244718 -0.133152 1.241596 14 1 0 -0.026744 -0.312774 2.497237 15 1 0 0.321688 -1.408112 1.044301 16 1 0 0.321987 -1.404218 -1.050391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397849 0.000000 3 C 2.421412 1.381829 0.000000 4 C 3.047075 2.711551 2.119359 0.000000 5 C 2.711358 3.047130 2.898805 1.382730 0.000000 6 C 1.381903 2.421439 2.828451 2.898400 2.118996 7 H 1.101817 2.152374 3.398146 3.898093 3.436923 8 H 2.152355 1.101820 2.151687 3.437035 3.897936 9 H 3.408655 2.152904 1.098892 2.576326 3.680515 10 H 3.334522 2.765616 2.402365 1.099627 2.154580 11 H 3.876974 3.400329 2.390820 1.100235 2.154754 12 H 2.765456 3.334438 3.576936 2.154576 1.099624 13 H 3.400099 3.877113 3.569093 2.154778 1.100251 14 H 2.153001 3.408748 3.916588 3.680340 2.576166 15 H 2.167738 2.761675 2.671332 2.916679 2.368942 16 H 2.761760 2.167705 1.100748 2.369153 2.917285 6 7 8 9 10 6 C 0.000000 7 H 2.151791 0.000000 8 H 3.398153 2.445663 0.000000 9 H 3.916500 4.283766 2.476160 0.000000 10 H 3.576731 3.996982 3.146791 2.547821 0.000000 11 H 3.568469 4.833557 4.158500 2.602190 1.858235 12 H 2.402335 3.146730 3.996558 4.347006 2.482791 13 H 2.390339 4.158220 4.833512 4.378911 3.101021 14 H 1.098917 2.476322 4.283843 4.996278 4.347135 15 H 1.100779 3.111926 3.847938 3.727890 3.802165 16 H 2.671486 3.847995 3.111876 1.852602 3.042575 11 12 13 14 15 11 H 0.000000 12 H 3.101006 0.000000 13 H 2.482393 1.858226 0.000000 14 H 4.378404 2.548180 2.601622 0.000000 15 H 3.249568 3.042693 2.315706 1.852617 0.000000 16 H 2.315855 3.802653 3.250494 3.728072 2.094696 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 1.254496 0.700196 0.286565 2 6 0 1.255991 -0.697652 0.286621 3 6 0 0.385204 -1.413930 -0.512209 4 6 0 -1.455334 -0.692746 0.251986 5 6 0 -1.456625 0.689983 0.252178 6 6 0 0.382049 1.414520 -0.512330 7 1 0 1.841568 1.224777 1.057385 8 1 0 1.843922 -1.220885 1.057706 9 1 0 0.274506 -2.497905 -0.369711 10 1 0 -1.299951 -1.242764 1.191409 11 1 0 -1.999428 -1.242965 -0.530151 12 1 0 -1.302254 1.240026 1.191750 13 1 0 -2.001805 1.239427 -0.529771 14 1 0 0.269331 2.498370 -0.370271 15 1 0 0.088493 1.047193 -1.507624 16 1 0 0.090930 -1.047501 -1.507588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763630 3.8581742 2.4540835 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1985012464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_DA_1_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000014 -0.000173 -0.001093 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111654929218 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0052 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 0.000083662 -0.000006691 -0.000366254 2 6 0.000058321 0.000048269 0.000406193 3 6 -0.000058316 0.000002143 -0.000013998 4 6 0.000030468 -0.000008673 -0.000186906 5 6 0.000033201 -0.000023720 0.000189155 6 6 -0.000123350 0.000011722 -0.000009681 7 1 -0.000011784 -0.000014685 -0.000008977 8 1 -0.000024716 -0.000018560 0.000010096 9 1 0.000005803 -0.000019313 -0.000004328 10 1 -0.000015704 -0.000003317 -0.000011809 11 1 -0.000009514 0.000004432 -0.000017231 12 1 -0.000017048 0.000001695 0.000013146 13 1 0.000000717 0.000013808 0.000009798 14 1 0.000007334 -0.000010307 -0.000016358 15 1 0.000015758 0.000016945 0.000006619 16 1 0.000025167 0.000006252 0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406193 RMS 0.000092364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369221 RMS 0.000048258 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.11717 0.00079 0.00997 0.01305 0.01529 Eigenvalues --- 0.01960 0.02038 0.02562 0.02878 0.03277 Eigenvalues --- 0.03574 0.03718 0.04239 0.04490 0.05100 Eigenvalues --- 0.05280 0.05633 0.05940 0.06466 0.06984 Eigenvalues --- 0.08312 0.08795 0.09622 0.10051 0.10543 Eigenvalues --- 0.11237 0.17496 0.21772 0.34971 0.35289 Eigenvalues --- 0.35388 0.35605 0.38089 0.38340 0.38393 Eigenvalues --- 0.38515 0.38728 0.39025 0.50776 0.59893 Eigenvalues --- 1.14112 1.25838 Eigenvectors required to have negative eigenvalues: R12 R6 D33 D7 D31 1 0.63989 0.54230 0.19353 0.16189 -0.15700 D13 D10 D27 D16 A29 1 -0.15591 0.13082 0.12146 -0.11776 -0.10896 RFO step: Lambda0=1.293010560D-09 Lambda=-2.54941208D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015779 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64155 -0.00037 0.00000 -0.00030 -0.00030 2.64125 R2 2.61142 -0.00006 0.00000 0.00001 0.00001 2.61142 R3 2.08213 -0.00001 0.00000 0.00001 0.00001 2.08214 R4 2.61128 0.00001 0.00000 0.00011 0.00011 2.61139 R5 2.08214 0.00000 0.00000 0.00002 0.00002 2.08216 R6 4.00501 -0.00001 0.00000 0.00000 0.00000 4.00501 R7 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R8 2.08011 0.00000 0.00000 0.00003 0.00003 2.08014 R9 2.61298 0.00019 0.00000 0.00016 0.00016 2.61314 R10 2.07799 0.00001 0.00000 0.00001 0.00001 2.07800 R11 2.07914 0.00000 0.00000 -0.00002 -0.00002 2.07912 R12 4.00432 0.00001 0.00000 -0.00019 -0.00019 4.00413 R13 2.07799 0.00001 0.00000 0.00004 0.00004 2.07803 R14 2.07917 0.00000 0.00000 -0.00003 -0.00003 2.07915 R15 2.07665 -0.00002 0.00000 -0.00004 -0.00004 2.07661 R16 2.08017 -0.00001 0.00000 -0.00002 -0.00002 2.08015 A1 2.11485 0.00005 0.00000 0.00003 0.00003 2.11488 A2 2.06634 -0.00003 0.00000 0.00004 0.00004 2.06638 A3 2.08832 -0.00001 0.00000 -0.00003 -0.00003 2.08828 A4 2.11491 0.00004 0.00000 0.00000 0.00000 2.11491 A5 2.06630 -0.00003 0.00000 0.00004 0.00004 2.06634 A6 2.08825 0.00000 0.00000 0.00005 0.00005 2.08830 A7 1.73395 0.00000 0.00000 0.00001 0.00001 1.73396 A8 2.09421 0.00002 0.00000 0.00014 0.00014 2.09435 A9 2.11609 -0.00001 0.00000 0.00007 0.00007 2.11617 A10 1.77361 -0.00001 0.00000 0.00017 0.00017 1.77378 A11 1.55141 0.00000 0.00000 -0.00035 -0.00035 1.55106 A12 2.00281 -0.00001 0.00000 -0.00016 -0.00016 2.00265 A13 1.91893 -0.00005 0.00000 -0.00003 -0.00003 1.91890 A14 1.58592 0.00001 0.00000 -0.00016 -0.00016 1.58577 A15 1.57376 0.00001 0.00000 0.00002 0.00002 1.57379 A16 2.09463 -0.00001 0.00000 -0.00008 -0.00008 2.09455 A17 2.09408 0.00003 0.00000 0.00010 0.00010 2.09418 A18 2.01203 -0.00001 0.00000 0.00005 0.00005 2.01208 A19 1.91885 -0.00005 0.00000 -0.00005 -0.00005 1.91880 A20 2.09462 0.00000 0.00000 -0.00013 -0.00013 2.09449 A21 2.09410 0.00002 0.00000 0.00003 0.00003 2.09413 A22 1.58622 0.00001 0.00000 -0.00012 -0.00012 1.58610 A23 1.57359 0.00003 0.00000 0.00033 0.00033 1.57392 A24 2.01199 -0.00001 0.00000 0.00004 0.00004 2.01203 A25 1.73402 0.00001 0.00000 0.00008 0.00008 1.73409 A26 2.09422 0.00001 0.00000 0.00006 0.00006 2.09428 A27 2.11599 0.00000 0.00000 0.00011 0.00011 2.11610 A28 1.77378 -0.00002 0.00000 0.00002 0.00002 1.77380 A29 1.55151 0.00000 0.00000 -0.00023 -0.00023 1.55128 A30 2.00276 -0.00001 0.00000 -0.00012 -0.00012 2.00264 D1 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D2 -2.96362 -0.00004 0.00000 -0.00058 -0.00058 -2.96421 D3 2.96405 0.00003 0.00000 0.00019 0.00019 2.96423 D4 0.00035 -0.00001 0.00000 -0.00038 -0.00038 -0.00002 D5 1.04309 0.00004 0.00000 0.00005 0.00005 1.04314 D6 2.95118 0.00002 0.00000 0.00014 0.00014 2.95133 D7 -0.60481 0.00003 0.00000 0.00025 0.00025 -0.60456 D8 -1.91868 0.00000 0.00000 -0.00017 -0.00017 -1.91886 D9 -0.01059 -0.00001 0.00000 -0.00007 -0.00007 -0.01067 D10 2.71660 0.00000 0.00000 0.00003 0.00003 2.71663 D11 -1.04286 -0.00004 0.00000 0.00004 0.00004 -1.04282 D12 -2.95069 -0.00003 0.00000 -0.00023 -0.00023 -2.95092 D13 0.60490 -0.00004 0.00000 -0.00036 -0.00036 0.60454 D14 1.91863 0.00000 0.00000 0.00060 0.00060 1.91923 D15 0.01080 0.00001 0.00000 0.00034 0.00034 0.01114 D16 -2.71680 0.00000 0.00000 0.00021 0.00021 -2.71659 D17 0.90454 -0.00003 0.00000 -0.00001 -0.00001 0.90453 D18 -1.23393 -0.00002 0.00000 0.00016 0.00016 -1.23378 D19 3.03712 -0.00001 0.00000 0.00011 0.00011 3.03723 D20 3.05891 -0.00001 0.00000 0.00021 0.00021 3.05912 D21 0.92044 0.00000 0.00000 0.00037 0.00037 0.92081 D22 -1.09169 0.00001 0.00000 0.00032 0.00032 -1.09137 D23 -1.21611 -0.00002 0.00000 -0.00002 -0.00002 -1.21613 D24 2.92861 -0.00001 0.00000 0.00014 0.00014 2.92875 D25 0.91647 0.00000 0.00000 0.00010 0.00010 0.91657 D26 0.00034 -0.00001 0.00000 -0.00004 -0.00004 0.00029 D27 -1.80103 0.00002 0.00000 0.00021 0.00021 -1.80082 D28 1.78553 0.00000 0.00000 0.00036 0.00036 1.78590 D29 1.80139 -0.00003 0.00000 -0.00030 -0.00030 1.80109 D30 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D31 -2.69660 -0.00002 0.00000 0.00011 0.00011 -2.69650 D32 -1.78512 0.00000 0.00000 -0.00011 -0.00011 -1.78523 D33 2.69669 0.00002 0.00000 0.00015 0.00015 2.69684 D34 0.00007 0.00001 0.00000 0.00030 0.00030 0.00037 D35 -0.90512 0.00003 0.00000 0.00004 0.00004 -0.90508 D36 -3.05960 0.00001 0.00000 -0.00005 -0.00005 -3.05965 D37 1.21545 0.00002 0.00000 0.00012 0.00012 1.21556 D38 1.23346 0.00001 0.00000 -0.00017 -0.00017 1.23329 D39 -0.92102 0.00000 0.00000 -0.00026 -0.00026 -0.92128 D40 -2.92916 0.00001 0.00000 -0.00009 -0.00009 -2.92925 D41 -3.03763 0.00000 0.00000 -0.00012 -0.00012 -3.03775 D42 1.09108 -0.00001 0.00000 -0.00022 -0.00022 1.09086 D43 -0.91706 0.00000 0.00000 -0.00005 -0.00005 -0.91711 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000643 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-1.268243D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3978 -DE/DX = -0.0004 ! ! R2 R(1,6) 1.3819 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3818 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1018 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1194 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0989 -DE/DX = 0.0 ! ! R8 R(3,16) 1.1007 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3827 -DE/DX = 0.0002 ! ! R10 R(4,10) 1.0996 -DE/DX = 0.0 ! ! R11 R(4,11) 1.1002 -DE/DX = 0.0 ! ! R12 R(5,6) 2.119 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0996 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1003 -DE/DX = 0.0 ! ! R15 R(6,14) 1.0989 -DE/DX = 0.0 ! ! R16 R(6,15) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.1721 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.3924 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.6517 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1752 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.3905 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.648 -DE/DX = 0.0 ! ! A7 A(2,3,4) 99.3479 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.9891 -DE/DX = 0.0 ! ! A9 A(2,3,16) 121.2432 -DE/DX = 0.0 ! ! A10 A(4,3,9) 101.6202 -DE/DX = 0.0 ! ! A11 A(4,3,16) 88.8893 -DE/DX = 0.0 ! ! A12 A(9,3,16) 114.7526 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.9466 -DE/DX = -0.0001 ! ! A14 A(3,4,10) 90.8666 -DE/DX = 0.0 ! ! A15 A(3,4,11) 90.1698 -DE/DX = 0.0 ! ! A16 A(5,4,10) 120.0132 -DE/DX = 0.0 ! ! A17 A(5,4,11) 119.9821 -DE/DX = 0.0 ! ! A18 A(10,4,11) 115.2807 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.9418 -DE/DX = -0.0001 ! ! A20 A(4,5,12) 120.013 -DE/DX = 0.0 ! ! A21 A(4,5,13) 119.9831 -DE/DX = 0.0 ! ! A22 A(6,5,12) 90.884 -DE/DX = 0.0 ! ! A23 A(6,5,13) 90.16 -DE/DX = 0.0 ! ! A24 A(12,5,13) 115.2788 -DE/DX = 0.0 ! ! A25 A(1,6,5) 99.3519 -DE/DX = 0.0 ! ! A26 A(1,6,14) 119.99 -DE/DX = 0.0 ! ! A27 A(1,6,15) 121.2375 -DE/DX = 0.0 ! ! A28 A(5,6,14) 101.6302 -DE/DX = 0.0 ! ! A29 A(5,6,15) 88.8949 -DE/DX = 0.0 ! ! A30 A(14,6,15) 114.7495 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0039 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.8031 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.8274 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0203 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 59.7647 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) 169.0904 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) -34.6528 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -109.9325 -DE/DX = 0.0 ! ! D9 D(7,1,6,14) -0.6068 -DE/DX = 0.0 ! ! D10 D(7,1,6,15) 155.65 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -59.7514 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -169.062 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 34.6582 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 109.9294 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 0.6189 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) -155.661 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 51.8262 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -70.6991 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) 174.0141 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 175.2627 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 52.7375 -DE/DX = 0.0 ! ! D22 D(9,3,4,11) -62.5493 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -69.678 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) 167.7968 -DE/DX = 0.0 ! ! D25 D(16,3,4,11) 52.51 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 0.0193 -DE/DX = 0.0 ! ! D27 D(3,4,5,12) -103.1916 -DE/DX = 0.0 ! ! D28 D(3,4,5,13) 102.3035 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) 103.2118 -DE/DX = 0.0 ! ! D30 D(10,4,5,12) 0.0008 -DE/DX = 0.0 ! ! D31 D(10,4,5,13) -154.504 -DE/DX = 0.0 ! ! D32 D(11,4,5,6) -102.2799 -DE/DX = 0.0 ! ! D33 D(11,4,5,12) 154.5091 -DE/DX = 0.0 ! ! D34 D(11,4,5,13) 0.0043 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -51.8596 -DE/DX = 0.0 ! ! D36 D(4,5,6,14) -175.3019 -DE/DX = 0.0 ! ! D37 D(4,5,6,15) 69.64 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) 70.6719 -DE/DX = 0.0 ! ! D39 D(12,5,6,14) -52.7704 -DE/DX = 0.0 ! ! D40 D(12,5,6,15) -167.8285 -DE/DX = 0.0 ! ! D41 D(13,5,6,1) -174.0433 -DE/DX = 0.0 ! ! D42 D(13,5,6,14) 62.5144 -DE/DX = 0.0 ! ! D43 D(13,5,6,15) -52.5437 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095653 0.195256 0.698694 2 6 0 -1.095327 0.197905 -0.699152 3 6 0 -0.115352 -0.462367 -1.415490 4 6 0 1.591465 0.563382 -0.690027 5 6 0 1.590920 0.560977 0.692701 6 6 0 -0.115879 -0.467716 1.412955 7 1 0 -1.790636 0.870039 1.223735 8 1 0 -1.789841 0.874934 -1.221924 9 1 0 -0.025468 -0.302924 -2.499032 10 1 0 1.299987 1.470735 -1.238598 11 1 0 2.245642 -0.128881 -1.240794 12 1 0 1.298996 1.466413 1.244189 13 1 0 2.244718 -0.133152 1.241596 14 1 0 -0.026744 -0.312774 2.497237 15 1 0 0.321688 -1.408112 1.044301 16 1 0 0.321987 -1.404218 -1.050391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397849 0.000000 3 C 2.421412 1.381829 0.000000 4 C 3.047075 2.711551 2.119359 0.000000 5 C 2.711358 3.047130 2.898805 1.382730 0.000000 6 C 1.381903 2.421439 2.828451 2.898400 2.118996 7 H 1.101817 2.152374 3.398146 3.898093 3.436923 8 H 2.152355 1.101820 2.151687 3.437035 3.897936 9 H 3.408655 2.152904 1.098892 2.576326 3.680515 10 H 3.334522 2.765616 2.402365 1.099627 2.154580 11 H 3.876974 3.400329 2.390820 1.100235 2.154754 12 H 2.765456 3.334438 3.576936 2.154576 1.099624 13 H 3.400099 3.877113 3.569093 2.154778 1.100251 14 H 2.153001 3.408748 3.916588 3.680340 2.576166 15 H 2.167738 2.761675 2.671332 2.916679 2.368942 16 H 2.761760 2.167705 1.100748 2.369153 2.917285 6 7 8 9 10 6 C 0.000000 7 H 2.151791 0.000000 8 H 3.398153 2.445663 0.000000 9 H 3.916500 4.283766 2.476160 0.000000 10 H 3.576731 3.996982 3.146791 2.547821 0.000000 11 H 3.568469 4.833557 4.158500 2.602190 1.858235 12 H 2.402335 3.146730 3.996558 4.347006 2.482791 13 H 2.390339 4.158220 4.833512 4.378911 3.101021 14 H 1.098917 2.476322 4.283843 4.996278 4.347135 15 H 1.100779 3.111926 3.847938 3.727890 3.802165 16 H 2.671486 3.847995 3.111876 1.852602 3.042575 11 12 13 14 15 11 H 0.000000 12 H 3.101006 0.000000 13 H 2.482393 1.858226 0.000000 14 H 4.378404 2.548180 2.601622 0.000000 15 H 3.249568 3.042693 2.315706 1.852617 0.000000 16 H 2.315855 3.802653 3.250494 3.728072 2.094696 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 1.254496 0.700196 0.286565 2 6 0 1.255991 -0.697652 0.286621 3 6 0 0.385204 -1.413930 -0.512209 4 6 0 -1.455334 -0.692746 0.251986 5 6 0 -1.456625 0.689983 0.252178 6 6 0 0.382049 1.414520 -0.512330 7 1 0 1.841568 1.224777 1.057385 8 1 0 1.843922 -1.220885 1.057706 9 1 0 0.274506 -2.497905 -0.369711 10 1 0 -1.299951 -1.242764 1.191409 11 1 0 -1.999428 -1.242965 -0.530151 12 1 0 -1.302254 1.240026 1.191750 13 1 0 -2.001805 1.239427 -0.529771 14 1 0 0.269331 2.498370 -0.370271 15 1 0 0.088493 1.047193 -1.507624 16 1 0 0.090930 -1.047501 -1.507588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763630 3.8581742 2.4540835 ********************************************************************** 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) Virtual (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 -- -1.36468 -1.17085 -1.10553 -0.89134 -0.80925 Alpha occ. eigenvalues -- -0.68409 -0.61837 -0.58400 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46891 -0.45569 -0.43858 -0.42475 Alpha occ. eigenvalues -- -0.32498 -0.32396 Alpha virt. eigenvalues -- 0.02318 0.03376 0.10686 0.15322 0.15510 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19149 0.20523 0.20545 0.20737 Alpha virt. eigenvalues -- 0.21905 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165164 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165136 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169132 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212156 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212088 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169110 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878522 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878534 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897625 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891996 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895393 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892001 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895390 0.000000 0.000000 0.000000 14 H 0.000000 0.897624 0.000000 0.000000 15 H 0.000000 0.000000 0.890070 0.000000 16 H 0.000000 0.000000 0.000000 0.890059 Mulliken charges: 1 1 C -0.165164 2 C -0.165136 3 C -0.169132 4 C -0.212156 5 C -0.212088 6 C -0.169110 7 H 0.121478 8 H 0.121466 9 H 0.102375 10 H 0.108004 11 H 0.104607 12 H 0.107999 13 H 0.104610 14 H 0.102376 15 H 0.109930 16 H 0.109941 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043686 2 C -0.043670 3 C 0.043184 4 C 0.000455 5 C 0.000520 6 C 0.043196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5468 Y= -0.0003 Z= -0.1261 Tot= 0.5611 N-N= 1.421985012464D+02 E-N=-2.403650019838D+02 KE=-2.140076463187D+01 1|1| IMPERIAL COLLEGE-CHWS-LAP82|FTS|RAM1|ZDO|C6H10|SB4510|03-Dec-2013 |0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||TS optimizat ion - butadiene/ethene DA reaction||0,1|C,-1.0956525011,0.1952561051,0 .6986944544|C,-1.0953270558,0.1979046341,-0.6991523541|C,-0.1153517999 ,-0.4623671582,-1.4154904731|C,1.5914652261,0.5633815629,-0.6900273028 |C,1.5909204716,0.5609774706,0.6927005087|C,-0.1158793824,-0.467716335 1,1.4129553171|H,-1.7906358275,0.8700394944,1.2237347009|H,-1.78984094 58,0.8749338255,-1.2219236359|H,-0.0254679681,-0.3029241429,-2.4990318 164|H,1.2999870405,1.4707352536,-1.2385981359|H,2.2456415065,-0.128880 7512,-1.2407935314|H,1.2989964868,1.4664132649,1.2441888383|H,2.244718 3918,-0.1331516074,1.2415960438|H,-0.0267436925,-0.3127738629,2.497236 5834|H,0.3216876324,-1.4081119037,1.0443013487|H,0.3219868975,-1.40421 82098,-1.0503905455||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116549|R MSD=5.784e-009|RMSF=9.236e-005|Dipole=0.2200745,-0.0173564,0.0001331|P G=C01 [X(C6H10)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 5 minutes 17.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 14:25:31 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO 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=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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: "H:\Comp lab - physical\Part 2\SB_DA_1_TS_guess.chk" ---------------------------------------------- TS optimization - butadiene/ethene DA reaction ---------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0956525011,0.1952561051,0.6986944544 C,0,-1.0953270558,0.1979046341,-0.6991523541 C,0,-0.1153517999,-0.4623671582,-1.4154904731 C,0,1.5914652261,0.5633815629,-0.6900273028 C,0,1.5909204716,0.5609774706,0.6927005087 C,0,-0.1158793824,-0.4677163351,1.4129553171 H,0,-1.7906358275,0.8700394944,1.2237347009 H,0,-1.7898409458,0.8749338255,-1.2219236359 H,0,-0.0254679681,-0.3029241429,-2.4990318164 H,0,1.2999870405,1.4707352536,-1.2385981359 H,0,2.2456415065,-0.1288807512,-1.2407935314 H,0,1.2989964868,1.4664132649,1.2441888383 H,0,2.2447183918,-0.1331516074,1.2415960438 H,0,-0.0267436925,-0.3127738629,2.4972365834 H,0,0.3216876324,-1.4081119037,1.0443013487 H,0,0.3219868975,-1.4042182098,-1.0503905455 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3978 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3819 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3818 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1018 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1194 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0989 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.1007 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3827 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0996 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.1002 calculate D2E/DX2 analytically ! ! R12 R(5,6) 2.119 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1003 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.1008 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.1721 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.3924 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.6517 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.1752 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.3905 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.648 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 99.3479 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.9891 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 121.2432 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 101.6202 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 88.8893 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 114.7526 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.9466 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 90.8666 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 90.1698 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 120.0132 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 119.9821 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 115.2807 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.9418 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 120.013 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 119.9831 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 90.884 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 90.16 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 115.2788 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 99.3519 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 119.99 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 121.2375 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 101.6302 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 88.8949 calculate D2E/DX2 analytically ! ! A30 A(14,6,15) 114.7495 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0039 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.8031 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.8274 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0203 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 59.7647 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) 169.0904 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) -34.6528 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -109.9325 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,14) -0.6068 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,15) 155.65 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -59.7514 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -169.062 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 34.6582 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 109.9294 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.6189 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -155.661 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 51.8262 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) -70.6991 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,11) 174.0141 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 175.2627 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) 52.7375 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,11) -62.5493 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -69.678 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) 167.7968 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,11) 52.51 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 0.0193 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,12) -103.1916 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,13) 102.3035 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) 103.2118 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,12) 0.0008 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,13) -154.504 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,6) -102.2799 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,12) 154.5091 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,13) 0.0043 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -51.8596 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,14) -175.3019 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,15) 69.64 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) 70.6719 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,14) -52.7704 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,15) -167.8285 calculate D2E/DX2 analytically ! ! D41 D(13,5,6,1) -174.0433 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,14) 62.5144 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,15) -52.5437 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 -1.095653 0.195256 0.698694 2 6 0 -1.095327 0.197905 -0.699152 3 6 0 -0.115352 -0.462367 -1.415490 4 6 0 1.591465 0.563382 -0.690027 5 6 0 1.590920 0.560977 0.692701 6 6 0 -0.115879 -0.467716 1.412955 7 1 0 -1.790636 0.870039 1.223735 8 1 0 -1.789841 0.874934 -1.221924 9 1 0 -0.025468 -0.302924 -2.499032 10 1 0 1.299987 1.470735 -1.238598 11 1 0 2.245642 -0.128881 -1.240794 12 1 0 1.298996 1.466413 1.244189 13 1 0 2.244718 -0.133152 1.241596 14 1 0 -0.026744 -0.312774 2.497237 15 1 0 0.321688 -1.408112 1.044301 16 1 0 0.321987 -1.404218 -1.050391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397849 0.000000 3 C 2.421412 1.381829 0.000000 4 C 3.047075 2.711551 2.119359 0.000000 5 C 2.711358 3.047130 2.898805 1.382730 0.000000 6 C 1.381903 2.421439 2.828451 2.898400 2.118996 7 H 1.101817 2.152374 3.398146 3.898093 3.436923 8 H 2.152355 1.101820 2.151687 3.437035 3.897936 9 H 3.408655 2.152904 1.098892 2.576326 3.680515 10 H 3.334522 2.765616 2.402365 1.099627 2.154580 11 H 3.876974 3.400329 2.390820 1.100235 2.154754 12 H 2.765456 3.334438 3.576936 2.154576 1.099624 13 H 3.400099 3.877113 3.569093 2.154778 1.100251 14 H 2.153001 3.408748 3.916588 3.680340 2.576166 15 H 2.167738 2.761675 2.671332 2.916679 2.368942 16 H 2.761760 2.167705 1.100748 2.369153 2.917285 6 7 8 9 10 6 C 0.000000 7 H 2.151791 0.000000 8 H 3.398153 2.445663 0.000000 9 H 3.916500 4.283766 2.476160 0.000000 10 H 3.576731 3.996982 3.146791 2.547821 0.000000 11 H 3.568469 4.833557 4.158500 2.602190 1.858235 12 H 2.402335 3.146730 3.996558 4.347006 2.482791 13 H 2.390339 4.158220 4.833512 4.378911 3.101021 14 H 1.098917 2.476322 4.283843 4.996278 4.347135 15 H 1.100779 3.111926 3.847938 3.727890 3.802165 16 H 2.671486 3.847995 3.111876 1.852602 3.042575 11 12 13 14 15 11 H 0.000000 12 H 3.101006 0.000000 13 H 2.482393 1.858226 0.000000 14 H 4.378404 2.548180 2.601622 0.000000 15 H 3.249568 3.042693 2.315706 1.852617 0.000000 16 H 2.315855 3.802653 3.250494 3.728072 2.094696 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 1.254496 0.700196 0.286565 2 6 0 1.255991 -0.697652 0.286621 3 6 0 0.385204 -1.413930 -0.512209 4 6 0 -1.455334 -0.692746 0.251986 5 6 0 -1.456625 0.689983 0.252178 6 6 0 0.382049 1.414520 -0.512330 7 1 0 1.841568 1.224777 1.057385 8 1 0 1.843922 -1.220885 1.057706 9 1 0 0.274506 -2.497905 -0.369711 10 1 0 -1.299951 -1.242764 1.191409 11 1 0 -1.999428 -1.242965 -0.530151 12 1 0 -1.302254 1.240026 1.191750 13 1 0 -2.001805 1.239427 -0.529771 14 1 0 0.269331 2.498370 -0.370271 15 1 0 0.088493 1.047193 -1.507624 16 1 0 0.090930 -1.047501 -1.507588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763630 3.8581742 2.4540835 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1985012464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_DA_1_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111654929218 A.U. after 2 cycles NFock= 1 Conv=0.56D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.38D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.59D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=3.08D-08 Max=2.71D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.15D-09 Max=5.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.71 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) Virtual (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 -- -1.36468 -1.17085 -1.10553 -0.89134 -0.80925 Alpha occ. eigenvalues -- -0.68409 -0.61837 -0.58400 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46891 -0.45569 -0.43858 -0.42475 Alpha occ. eigenvalues -- -0.32498 -0.32396 Alpha virt. eigenvalues -- 0.02318 0.03376 0.10686 0.15322 0.15510 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19149 0.20523 0.20545 0.20737 Alpha virt. eigenvalues -- 0.21905 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165164 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165136 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169132 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212156 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212088 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169110 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878522 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878534 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897625 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891996 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895393 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892001 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895390 0.000000 0.000000 0.000000 14 H 0.000000 0.897624 0.000000 0.000000 15 H 0.000000 0.000000 0.890070 0.000000 16 H 0.000000 0.000000 0.000000 0.890059 Mulliken charges: 1 1 C -0.165164 2 C -0.165136 3 C -0.169132 4 C -0.212156 5 C -0.212088 6 C -0.169110 7 H 0.121478 8 H 0.121466 9 H 0.102375 10 H 0.108004 11 H 0.104607 12 H 0.107999 13 H 0.104610 14 H 0.102376 15 H 0.109930 16 H 0.109941 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043686 2 C -0.043670 3 C 0.043184 4 C 0.000455 5 C 0.000520 6 C 0.043196 APT charges: 1 1 C -0.168999 2 C -0.168942 3 C -0.032817 4 C -0.129103 5 C -0.129063 6 C -0.032747 7 H 0.101559 8 H 0.101534 9 H 0.067299 10 H 0.052447 11 H 0.064597 12 H 0.052441 13 H 0.064613 14 H 0.067308 15 H 0.044902 16 H 0.044932 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067440 2 C -0.067408 3 C 0.079415 4 C -0.012059 5 C -0.012009 6 C 0.079464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5468 Y= -0.0003 Z= -0.1261 Tot= 0.5611 N-N= 1.421985012464D+02 E-N=-2.403650019835D+02 KE=-2.140076463211D+01 Exact polarizability: 66.760 -0.009 74.352 8.396 0.009 41.032 Approx polarizability: 55.350 -0.008 63.259 7.305 0.009 28.366 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 --- -956.1215 -0.0419 -0.0122 -0.0032 3.3324 4.3443 Low frequencies --- 6.5870 146.7811 246.8262 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3311642 1.4073450 1.2366289 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 -- -956.1215 146.7789 246.8261 Red. masses -- 6.2283 1.9525 4.8592 Frc consts -- 3.3546 0.0248 0.1744 IR Inten -- 5.6178 0.2698 0.3365 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.04 0.00 -0.02 0.05 -0.12 -0.08 0.05 2 6 0.03 0.09 0.04 0.00 -0.02 -0.05 0.12 -0.08 -0.05 3 6 -0.31 0.09 0.08 -0.05 0.04 -0.06 0.25 -0.16 -0.09 4 6 0.29 -0.13 -0.12 0.06 -0.02 0.17 0.03 0.23 0.03 5 6 0.29 0.13 -0.12 -0.06 -0.02 -0.17 -0.03 0.23 -0.03 6 6 -0.31 -0.09 0.08 0.05 0.04 0.06 -0.25 -0.16 0.09 7 1 0.12 0.05 -0.13 -0.02 -0.09 0.11 -0.22 -0.03 0.09 8 1 0.12 -0.05 -0.13 0.02 -0.09 -0.11 0.22 -0.03 -0.09 9 1 -0.08 0.05 0.05 -0.04 0.03 -0.14 0.25 -0.15 -0.06 10 1 -0.22 0.06 0.09 0.21 0.23 0.29 0.19 0.27 0.02 11 1 -0.21 0.06 0.09 0.02 -0.26 0.37 0.14 0.15 0.03 12 1 -0.22 -0.06 0.09 -0.22 0.23 -0.29 -0.20 0.27 -0.02 13 1 -0.21 -0.06 0.09 -0.02 -0.26 -0.37 -0.14 0.15 -0.03 14 1 -0.08 -0.05 0.05 0.04 0.03 0.14 -0.25 -0.15 0.06 15 1 0.27 0.08 -0.16 0.10 0.12 0.02 -0.07 -0.14 0.02 16 1 0.27 -0.08 -0.16 -0.11 0.12 -0.02 0.07 -0.14 -0.02 4 5 6 A A A Frequencies -- 272.3858 389.6530 422.2072 Red. masses -- 2.8225 2.8255 2.0651 Frc consts -- 0.1234 0.2528 0.2169 IR Inten -- 0.4658 0.0430 2.5041 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 0.10 0.00 0.06 -0.11 0.03 0.12 2 6 0.17 0.00 -0.09 0.10 0.00 0.06 0.11 0.03 -0.12 3 6 -0.03 -0.03 0.16 -0.01 0.24 -0.05 -0.04 0.00 0.05 4 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.13 -0.02 0.02 5 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.13 -0.02 -0.02 6 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 0.04 0.00 -0.05 7 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 -0.39 -0.01 0.35 8 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 0.39 0.00 -0.35 9 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 0.09 -0.01 0.07 10 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 -0.20 -0.05 0.02 11 1 -0.03 0.01 -0.14 -0.07 -0.01 0.01 -0.17 0.04 0.02 12 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 0.20 -0.05 -0.02 13 1 -0.03 -0.01 -0.14 -0.07 0.01 0.01 0.17 0.04 -0.02 14 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 -0.09 -0.01 -0.07 15 1 -0.12 0.12 0.14 0.02 -0.47 0.02 0.28 -0.02 -0.12 16 1 -0.12 -0.12 0.14 0.01 0.47 0.02 -0.28 -0.02 0.12 7 8 9 A A A Frequencies -- 505.8389 629.6546 685.4071 Red. masses -- 3.5528 2.0819 1.0990 Frc consts -- 0.5356 0.4863 0.3042 IR Inten -- 0.8419 0.5524 1.2956 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.09 0.11 0.11 0.12 -0.01 0.00 -0.02 2 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 -0.01 0.00 -0.02 3 6 0.13 0.00 -0.08 -0.02 -0.07 -0.07 0.00 0.00 -0.01 4 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 0.02 0.00 0.05 5 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 0.02 0.00 0.05 6 6 -0.13 0.00 0.08 0.02 -0.07 0.07 0.00 0.00 -0.01 7 1 0.25 0.07 -0.25 0.24 0.03 0.06 -0.03 0.00 0.00 8 1 -0.25 0.06 0.25 -0.24 0.03 -0.06 -0.03 0.00 0.00 9 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 -0.05 10 1 -0.24 -0.02 0.10 0.03 0.01 0.00 -0.48 -0.11 0.06 11 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 0.38 0.11 -0.29 12 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 -0.48 0.11 0.06 13 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 0.38 -0.11 -0.29 14 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 -0.05 15 1 -0.02 0.18 -0.02 0.09 -0.48 0.19 0.01 -0.03 -0.01 16 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 0.01 0.03 -0.01 10 11 12 A A A Frequencies -- 729.5319 816.8235 876.3927 Red. masses -- 1.1438 1.2526 1.0229 Frc consts -- 0.3587 0.4924 0.4629 IR Inten -- 20.2939 0.3674 0.3649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 0.07 0.02 -0.03 -0.01 0.00 0.00 2 6 -0.05 0.00 0.04 -0.07 0.02 0.02 -0.01 0.00 0.00 3 6 0.00 -0.03 0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 4 6 0.02 0.00 -0.02 0.04 0.01 -0.02 -0.01 0.00 -0.02 5 6 0.02 0.00 -0.02 -0.04 0.01 0.02 -0.01 0.00 -0.02 6 6 0.00 0.03 0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 7 1 0.31 0.03 -0.26 -0.04 0.01 0.07 0.03 0.00 -0.03 8 1 0.31 -0.03 -0.26 0.04 0.01 -0.07 0.03 0.00 -0.03 9 1 0.35 -0.11 -0.30 0.44 -0.13 -0.30 0.01 0.00 -0.02 10 1 -0.01 -0.01 -0.02 0.04 -0.02 -0.04 -0.09 0.42 0.26 11 1 0.00 0.02 -0.02 0.04 0.03 -0.04 0.23 -0.42 0.13 12 1 -0.01 0.01 -0.02 -0.04 -0.02 0.03 -0.09 -0.42 0.26 13 1 0.00 -0.02 -0.02 -0.04 0.03 0.04 0.23 0.42 0.13 14 1 0.35 0.11 -0.30 -0.44 -0.13 0.30 0.01 0.00 -0.02 15 1 -0.25 -0.14 0.15 0.36 0.12 -0.18 0.04 -0.01 -0.01 16 1 -0.25 0.14 0.15 -0.36 0.12 0.18 0.04 0.01 -0.01 13 14 15 A A A Frequencies -- 916.1872 923.2719 938.4984 Red. masses -- 1.2157 1.1514 1.0718 Frc consts -- 0.6012 0.5783 0.5562 IR Inten -- 2.3477 29.1811 0.9506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 2 6 -0.01 -0.03 -0.02 0.05 0.01 -0.05 0.01 0.00 0.01 3 6 -0.03 0.01 0.04 -0.02 0.01 0.03 0.00 0.00 0.01 4 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 5 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 0.02 0.00 0.05 6 6 -0.03 -0.01 0.04 -0.02 -0.01 0.03 0.00 0.00 -0.01 7 1 -0.08 -0.02 0.07 -0.38 -0.05 0.32 -0.01 0.02 -0.03 8 1 -0.08 0.02 0.07 -0.38 0.05 0.32 0.01 0.02 0.03 9 1 -0.32 0.05 0.02 0.37 -0.05 -0.13 -0.01 0.01 0.03 10 1 0.27 0.00 -0.09 -0.09 0.04 0.03 0.49 -0.04 -0.14 11 1 0.29 -0.05 -0.13 -0.08 -0.01 0.05 -0.42 0.03 0.22 12 1 0.27 0.00 -0.09 -0.09 -0.04 0.03 -0.49 -0.04 0.14 13 1 0.28 0.05 -0.13 -0.08 0.01 0.05 0.42 0.03 -0.22 14 1 -0.32 -0.05 0.02 0.37 0.05 -0.13 0.01 0.01 -0.03 15 1 -0.34 -0.20 0.20 -0.25 -0.01 0.09 0.06 0.00 -0.02 16 1 -0.34 0.20 0.20 -0.25 0.01 0.09 -0.06 0.00 0.02 16 17 18 A A A Frequencies -- 984.3315 992.5214 1046.4366 Red. masses -- 1.4586 1.2844 1.0831 Frc consts -- 0.8327 0.7455 0.6988 IR Inten -- 4.6625 2.4854 1.3762 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 2 6 -0.11 0.02 0.08 -0.03 0.03 0.02 0.01 0.00 0.00 3 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 4 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 5 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 6 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 7 1 -0.49 -0.05 0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 8 1 0.49 -0.04 -0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 9 1 -0.15 0.02 0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 10 1 0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.10 11 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 -0.32 0.06 0.17 12 1 -0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 13 1 -0.01 -0.02 0.00 0.12 0.03 -0.06 0.32 0.07 -0.17 14 1 0.15 0.02 -0.06 0.26 -0.11 0.42 -0.27 -0.06 0.16 15 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 16 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 19 20 21 A A A Frequencies -- 1088.5269 1100.6235 1101.1348 Red. masses -- 1.5750 1.2099 1.3563 Frc consts -- 1.0996 0.8635 0.9689 IR Inten -- 0.1032 34.5186 0.7631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.08 0.00 0.02 0.03 -0.02 -0.03 -0.01 2 6 0.01 -0.06 0.08 0.00 -0.01 0.02 0.02 -0.04 0.02 3 6 0.04 0.09 -0.05 0.07 -0.03 -0.05 -0.04 0.06 0.02 4 6 0.04 -0.01 -0.01 0.05 -0.01 -0.02 -0.07 0.01 0.02 5 6 -0.04 -0.01 0.01 0.03 0.00 -0.02 0.08 0.02 -0.03 6 6 -0.04 0.09 0.05 0.05 0.01 -0.04 0.06 0.06 -0.03 7 1 -0.01 -0.21 0.02 0.01 0.07 -0.01 0.00 -0.13 0.04 8 1 0.01 -0.21 -0.02 0.01 -0.03 0.00 0.00 -0.14 -0.04 9 1 0.21 0.11 0.36 -0.31 0.04 0.12 0.34 0.01 0.03 10 1 -0.20 0.01 0.04 -0.39 0.11 0.12 0.25 -0.02 -0.06 11 1 -0.12 0.04 0.06 -0.34 0.10 0.17 0.23 -0.08 -0.11 12 1 0.19 0.01 -0.04 -0.31 -0.10 0.10 -0.35 -0.06 0.09 13 1 0.12 0.04 -0.06 -0.27 -0.08 0.13 -0.32 -0.11 0.15 14 1 -0.21 0.11 -0.36 -0.21 -0.04 0.13 -0.42 -0.01 0.00 15 1 0.37 -0.22 0.02 -0.30 -0.02 0.08 -0.29 -0.19 0.16 16 1 -0.37 -0.22 -0.02 -0.37 0.08 0.12 0.19 -0.18 -0.13 22 23 24 A A A Frequencies -- 1170.6572 1208.1428 1267.9821 Red. masses -- 1.4779 1.1971 1.1693 Frc consts -- 1.1933 1.0295 1.1077 IR Inten -- 0.0810 0.2398 0.4057 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 2 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 3 6 -0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 4 6 0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 5 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 6 6 0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 7 1 -0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 8 1 0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 9 1 0.01 0.00 -0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 10 1 0.03 -0.45 -0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 11 1 -0.13 0.47 -0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 12 1 -0.03 -0.45 0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 13 1 0.12 0.47 0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 14 1 -0.01 0.00 0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 15 1 -0.07 -0.03 0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 16 1 0.07 -0.03 -0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 25 26 27 A A A Frequencies -- 1353.7655 1370.7992 1393.0487 Red. masses -- 1.1973 1.2479 1.1026 Frc consts -- 1.2928 1.3816 1.2607 IR Inten -- 0.0234 0.4066 0.7236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.04 0.05 0.05 0.05 -0.03 0.03 -0.03 2 6 -0.04 0.02 -0.04 0.05 -0.05 0.05 0.03 0.03 0.03 3 6 0.02 0.02 0.04 -0.04 0.00 -0.04 0.02 0.02 0.03 4 6 0.01 0.06 0.00 -0.01 0.02 0.01 0.00 0.03 0.00 5 6 0.01 -0.06 0.00 -0.01 -0.02 0.01 0.00 0.03 0.00 6 6 0.02 -0.02 0.04 -0.04 0.00 -0.04 -0.02 0.02 -0.03 7 1 -0.09 0.13 -0.10 0.14 -0.18 0.13 0.03 -0.13 0.03 8 1 -0.09 -0.13 -0.10 0.14 0.18 0.13 -0.03 -0.13 -0.03 9 1 0.10 0.03 0.11 -0.08 -0.04 -0.22 -0.22 -0.03 -0.40 10 1 0.07 0.38 0.17 0.11 0.26 0.12 -0.07 -0.16 -0.09 11 1 -0.08 0.39 -0.16 0.02 0.26 -0.17 0.02 -0.17 0.12 12 1 0.07 -0.38 0.17 0.11 -0.26 0.12 0.07 -0.16 0.09 13 1 -0.08 -0.39 -0.16 0.02 -0.26 -0.17 -0.02 -0.17 -0.11 14 1 0.10 -0.03 0.11 -0.08 0.04 -0.22 0.22 -0.03 0.40 15 1 0.16 -0.19 0.06 -0.15 0.36 -0.14 0.13 -0.40 0.10 16 1 0.16 0.19 0.06 -0.15 -0.36 -0.14 -0.13 -0.40 -0.10 28 29 30 A A A Frequencies -- 1395.5968 1484.0006 1540.6227 Red. masses -- 1.1157 1.8367 3.7999 Frc consts -- 1.2803 2.3831 5.3139 IR Inten -- 0.3005 0.9803 3.6643 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.06 -0.07 -0.05 -0.01 0.20 -0.01 2 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 -0.01 -0.20 -0.01 3 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 -0.06 0.04 0.01 4 6 0.01 0.06 0.00 0.02 0.05 -0.01 0.06 0.28 -0.02 5 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 0.06 -0.28 -0.02 6 6 0.01 -0.01 0.01 0.08 -0.08 0.11 -0.06 -0.04 0.01 7 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 0.11 -0.05 0.05 8 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 0.11 0.05 0.05 9 1 0.10 0.01 0.17 -0.21 0.03 -0.43 0.21 0.00 0.09 10 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 -0.28 -0.12 -0.18 11 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 -0.08 -0.11 0.33 12 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 -0.28 0.12 -0.18 13 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 -0.09 0.11 0.33 14 1 -0.10 0.01 -0.17 -0.21 -0.03 -0.43 0.21 0.00 0.09 15 1 -0.08 0.17 -0.04 -0.03 0.42 -0.07 0.19 0.03 -0.08 16 1 0.08 0.17 0.04 -0.03 -0.42 -0.07 0.19 -0.03 -0.08 31 32 33 A A A Frequencies -- 1689.7041 1719.9740 3144.6127 Red. masses -- 6.6534 8.8618 1.0978 Frc consts -- 11.1921 15.4460 6.3962 IR Inten -- 3.8858 0.0659 0.0020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 -0.22 -0.13 0.42 -0.12 0.00 0.00 0.00 2 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 3 6 -0.19 -0.19 -0.20 0.10 0.15 0.12 0.00 -0.01 0.01 4 6 -0.01 0.01 0.01 0.02 -0.32 -0.01 -0.02 0.00 -0.06 5 6 0.01 0.01 -0.01 0.02 0.32 -0.01 0.02 0.00 0.06 6 6 0.20 -0.19 0.20 0.09 -0.15 0.12 0.00 -0.01 -0.01 7 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 -0.05 -0.04 -0.06 8 1 -0.05 -0.36 0.01 0.07 0.01 -0.01 0.05 -0.04 0.06 9 1 0.04 -0.16 0.16 0.08 0.10 0.03 0.01 0.08 -0.01 10 1 0.01 -0.01 -0.01 0.03 0.03 0.19 0.06 -0.24 0.38 11 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 0.25 0.26 0.34 12 1 -0.01 -0.01 0.01 0.03 -0.03 0.19 -0.06 -0.24 -0.38 13 1 -0.05 -0.03 0.02 -0.13 -0.03 -0.14 -0.25 0.26 -0.35 14 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 -0.01 0.09 0.01 15 1 0.06 0.21 0.09 0.12 0.18 -0.01 0.05 0.06 0.17 16 1 -0.06 0.21 -0.09 0.12 -0.18 0.00 -0.05 0.06 -0.16 34 35 36 A A A Frequencies -- 3149.2054 3150.6901 3174.1341 Red. masses -- 1.0938 1.0915 1.1084 Frc consts -- 6.3914 6.3838 6.5796 IR Inten -- 3.0156 0.7718 7.7458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.01 0.01 0.02 0.00 0.00 0.00 2 6 -0.01 0.01 -0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 3 6 0.01 -0.04 0.04 0.01 -0.04 0.04 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 0.01 0.06 5 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.06 6 6 0.01 0.04 0.05 -0.01 -0.03 -0.04 0.00 0.00 0.00 7 1 0.15 0.13 0.19 -0.18 -0.16 -0.23 0.03 0.03 0.04 8 1 0.13 -0.12 0.17 0.19 -0.17 0.25 0.04 -0.03 0.05 9 1 0.04 0.29 -0.02 0.04 0.29 -0.02 0.01 0.05 -0.01 10 1 0.01 -0.02 0.03 -0.02 0.07 -0.12 -0.05 0.22 -0.33 11 1 0.03 0.03 0.04 -0.08 -0.08 -0.11 -0.28 -0.30 -0.40 12 1 0.00 0.01 0.01 0.02 0.08 0.12 -0.05 -0.21 -0.32 13 1 0.02 -0.02 0.03 0.08 -0.09 0.11 -0.28 0.30 -0.40 14 1 0.04 -0.32 -0.02 -0.03 0.26 0.02 0.01 -0.05 -0.01 15 1 -0.16 -0.19 -0.55 0.13 0.15 0.43 0.00 0.00 -0.02 16 1 -0.15 0.17 -0.50 -0.15 0.16 -0.48 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.6885 3183.5529 3187.2416 Red. masses -- 1.0850 1.0857 1.0509 Frc consts -- 6.4431 6.4834 6.2900 IR Inten -- 12.4495 42.1846 18.2205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 2 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 3 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 6 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 -0.01 7 1 0.33 0.29 0.43 0.35 0.31 0.45 0.05 0.04 0.06 8 1 -0.33 0.29 -0.42 0.35 -0.31 0.45 0.05 -0.04 0.06 9 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 10 1 0.00 0.02 -0.03 -0.01 0.03 -0.05 0.09 -0.28 0.49 11 1 0.00 -0.01 -0.01 0.05 0.05 0.07 -0.19 -0.18 -0.28 12 1 0.00 0.01 0.02 -0.01 -0.03 -0.05 0.09 0.28 0.49 13 1 0.00 0.00 0.00 0.05 -0.05 0.07 -0.19 0.18 -0.28 14 1 -0.03 0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 15 1 0.08 0.08 0.25 0.07 0.07 0.22 0.02 0.03 0.07 16 1 -0.08 0.08 -0.25 0.07 -0.07 0.22 0.02 -0.03 0.07 40 41 42 A A A Frequencies -- 3195.8204 3197.7396 3198.5018 Red. masses -- 1.0518 1.0548 1.0504 Frc consts -- 6.3293 6.3551 6.3314 IR Inten -- 2.4933 4.5619 40.1590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 -0.01 -0.04 -0.02 0.01 0.03 0.01 4 6 0.01 0.03 -0.01 0.00 0.00 0.00 0.01 0.03 0.00 5 6 -0.01 0.02 0.01 0.00 0.01 0.00 -0.01 0.03 0.01 6 6 0.01 -0.03 0.02 -0.01 0.04 -0.02 -0.01 0.02 -0.01 7 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 0.02 0.02 0.03 8 1 0.02 -0.01 0.02 -0.02 0.02 -0.03 -0.02 0.02 -0.03 9 1 0.05 0.44 -0.06 0.06 0.59 -0.08 -0.04 -0.41 0.06 10 1 0.05 -0.16 0.29 0.00 0.01 -0.02 0.06 -0.20 0.35 11 1 -0.14 -0.14 -0.21 0.02 0.02 0.03 -0.19 -0.19 -0.28 12 1 -0.05 -0.16 -0.28 -0.02 -0.05 -0.09 -0.06 -0.19 -0.34 13 1 0.14 -0.14 0.20 0.06 -0.06 0.09 0.18 -0.18 0.27 14 1 -0.05 0.49 0.07 0.07 -0.61 -0.09 0.03 -0.31 -0.05 15 1 -0.08 -0.11 -0.27 0.09 0.13 0.30 0.05 0.08 0.19 16 1 0.07 -0.10 0.25 0.08 -0.12 0.28 -0.07 0.10 -0.23 ------------------- - 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 -- 412.38380 467.77079 735.40334 X 0.99964 -0.00040 0.02693 Y 0.00040 1.00000 0.00003 Z -0.02693 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18516 0.11778 Rotational constants (GHZ): 4.37636 3.85817 2.45408 1 imaginary frequencies ignored. Zero-point vibrational energy 371820.4 (Joules/Mol) 88.86720 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.18 355.13 391.90 560.62 607.46 (Kelvin) 727.79 905.93 986.15 1049.63 1175.23 1260.93 1318.19 1328.38 1350.29 1416.23 1428.02 1505.59 1566.15 1583.55 1584.29 1684.31 1738.25 1824.34 1947.76 1972.27 2004.28 2007.95 2135.14 2216.61 2431.10 2474.66 4524.39 4531.00 4533.13 4566.87 4567.66 4580.42 4585.72 4598.07 4600.83 4601.92 Zero-point correction= 0.141619 (Hartree/Particle) Thermal correction to Energy= 0.147796 Thermal correction to Enthalpy= 0.148741 Thermal correction to Gibbs Free Energy= 0.112357 Sum of electronic and zero-point Energies= 0.253274 Sum of electronic and thermal Energies= 0.259451 Sum of electronic and thermal Enthalpies= 0.260396 Sum of electronic and thermal Free Energies= 0.224012 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.886 76.576 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.966 17.924 10.993 Vibration 1 0.617 1.906 2.714 Vibration 2 0.661 1.768 1.753 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.785 1.422 0.885 Vibration 6 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.208672D-51 -51.680536 -118.998832 Total V=0 0.288070D+14 13.459498 30.991639 Vib (Bot) 0.529529D-64 -64.276110 -148.001213 Vib (Bot) 1 0.138273D+01 0.140737 0.324060 Vib (Bot) 2 0.791909D+00 -0.101325 -0.233309 Vib (Bot) 3 0.708648D+00 -0.149569 -0.344396 Vib (Bot) 4 0.460861D+00 -0.336430 -0.774660 Vib (Bot) 5 0.415182D+00 -0.381762 -0.879039 Vib (Bot) 6 0.323224D+00 -0.490496 -1.129408 Vib (V=0) 0.731011D+01 0.863924 1.989258 Vib (V=0) 1 0.197035D+01 0.294544 0.678213 Vib (V=0) 2 0.143655D+01 0.157320 0.362242 Vib (V=0) 3 0.136728D+01 0.135859 0.312826 Vib (V=0) 4 0.117999D+01 0.071880 0.165510 Vib (V=0) 5 0.114990D+01 0.060662 0.139679 Vib (V=0) 6 0.109538D+01 0.039564 0.091099 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134827D+06 5.129777 11.811747 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083663 -0.000006691 -0.000366254 2 6 0.000058320 0.000048270 0.000406193 3 6 -0.000058316 0.000002143 -0.000013998 4 6 0.000030467 -0.000008673 -0.000186907 5 6 0.000033201 -0.000023720 0.000189154 6 6 -0.000123349 0.000011722 -0.000009681 7 1 -0.000011784 -0.000014685 -0.000008977 8 1 -0.000024716 -0.000018560 0.000010096 9 1 0.000005803 -0.000019313 -0.000004329 10 1 -0.000015703 -0.000003317 -0.000011809 11 1 -0.000009514 0.000004432 -0.000017231 12 1 -0.000017049 0.000001695 0.000013146 13 1 0.000000717 0.000013808 0.000009798 14 1 0.000007334 -0.000010307 -0.000016358 15 1 0.000015758 0.000016945 0.000006619 16 1 0.000025168 0.000006252 0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406193 RMS 0.000092364 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000369221 RMS 0.000048258 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 --- -0.09593 0.00174 0.01117 0.01185 0.01223 Eigenvalues --- 0.01774 0.02022 0.02446 0.02949 0.03090 Eigenvalues --- 0.03323 0.03447 0.03589 0.04542 0.04689 Eigenvalues --- 0.04857 0.05283 0.05369 0.05526 0.06490 Eigenvalues --- 0.06679 0.06758 0.08098 0.10009 0.11562 Eigenvalues --- 0.11657 0.13405 0.15900 0.34581 0.34605 Eigenvalues --- 0.34657 0.34680 0.35459 0.36052 0.36505 Eigenvalues --- 0.36917 0.37146 0.37437 0.46820 0.60943 Eigenvalues --- 0.61209 0.72664 Eigenvectors required to have negative eigenvalues: R12 R6 D31 D33 R9 1 0.57820 0.57789 -0.17508 0.17501 -0.15630 D7 D13 D10 D16 R1 1 0.15240 -0.15238 0.14055 -0.14051 0.13487 Angle between quadratic step and forces= 66.35 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027749 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64155 -0.00037 0.00000 -0.00070 -0.00070 2.64085 R2 2.61142 -0.00006 0.00000 -0.00008 -0.00008 2.61134 R3 2.08213 -0.00001 0.00000 0.00005 0.00005 2.08218 R4 2.61128 0.00001 0.00000 0.00006 0.00006 2.61134 R5 2.08214 0.00000 0.00000 0.00004 0.00004 2.08218 R6 4.00501 -0.00001 0.00000 -0.00018 -0.00018 4.00483 R7 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R8 2.08011 0.00000 0.00000 0.00003 0.00003 2.08015 R9 2.61298 0.00019 0.00000 0.00035 0.00035 2.61333 R10 2.07799 0.00001 0.00000 0.00002 0.00002 2.07801 R11 2.07914 0.00000 0.00000 -0.00003 -0.00003 2.07911 R12 4.00432 0.00001 0.00000 0.00051 0.00051 4.00483 R13 2.07799 0.00001 0.00000 0.00002 0.00002 2.07801 R14 2.07917 0.00000 0.00000 -0.00006 -0.00006 2.07911 R15 2.07665 -0.00002 0.00000 -0.00006 -0.00006 2.07659 R16 2.08017 -0.00001 0.00000 -0.00003 -0.00003 2.08015 A1 2.11485 0.00005 0.00000 0.00021 0.00021 2.11507 A2 2.06634 -0.00003 0.00000 0.00001 0.00001 2.06635 A3 2.08832 -0.00001 0.00000 -0.00012 -0.00012 2.08820 A4 2.11491 0.00004 0.00000 0.00016 0.00016 2.11507 A5 2.06630 -0.00003 0.00000 0.00004 0.00004 2.06635 A6 2.08825 0.00000 0.00000 -0.00005 -0.00005 2.08820 A7 1.73395 0.00000 0.00000 -0.00016 -0.00016 1.73379 A8 2.09421 0.00002 0.00000 0.00018 0.00018 2.09438 A9 2.11609 -0.00001 0.00000 0.00005 0.00005 2.11615 A10 1.77361 -0.00001 0.00000 0.00031 0.00031 1.77392 A11 1.55141 0.00000 0.00000 -0.00034 -0.00034 1.55107 A12 2.00281 -0.00001 0.00000 -0.00017 -0.00017 2.00265 A13 1.91893 -0.00005 0.00000 -0.00009 -0.00009 1.91884 A14 1.58592 0.00001 0.00000 -0.00014 -0.00014 1.58578 A15 1.57376 0.00001 0.00000 0.00011 0.00011 1.57387 A16 2.09463 -0.00001 0.00000 -0.00007 -0.00007 2.09455 A17 2.09408 0.00003 0.00000 0.00016 0.00016 2.09424 A18 2.01203 -0.00001 0.00000 -0.00004 -0.00004 2.01199 A19 1.91885 -0.00005 0.00000 0.00000 0.00000 1.91884 A20 2.09462 0.00000 0.00000 -0.00007 -0.00007 2.09455 A21 2.09410 0.00002 0.00000 0.00014 0.00014 2.09424 A22 1.58622 0.00001 0.00000 -0.00045 -0.00045 1.58578 A23 1.57359 0.00003 0.00000 0.00028 0.00028 1.57387 A24 2.01199 -0.00001 0.00000 0.00000 0.00000 2.01199 A25 1.73402 0.00001 0.00000 -0.00022 -0.00022 1.73379 A26 2.09422 0.00001 0.00000 0.00016 0.00016 2.09438 A27 2.11599 0.00000 0.00000 0.00016 0.00016 2.11615 A28 1.77378 -0.00002 0.00000 0.00014 0.00014 1.77392 A29 1.55151 0.00000 0.00000 -0.00044 -0.00044 1.55107 A30 2.00276 -0.00001 0.00000 -0.00011 -0.00011 2.00265 D1 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D2 -2.96362 -0.00004 0.00000 -0.00104 -0.00104 -2.96467 D3 2.96405 0.00003 0.00000 0.00062 0.00062 2.96467 D4 0.00035 -0.00001 0.00000 -0.00035 -0.00035 0.00000 D5 1.04309 0.00004 0.00000 -0.00001 -0.00001 1.04308 D6 2.95118 0.00002 0.00000 0.00007 0.00007 2.95126 D7 -0.60481 0.00003 0.00000 0.00062 0.00062 -0.60419 D8 -1.91868 0.00000 0.00000 -0.00072 -0.00072 -1.91940 D9 -0.01059 -0.00001 0.00000 -0.00064 -0.00064 -0.01123 D10 2.71660 0.00000 0.00000 -0.00009 -0.00009 2.71651 D11 -1.04286 -0.00004 0.00000 -0.00022 -0.00022 -1.04308 D12 -2.95069 -0.00003 0.00000 -0.00057 -0.00057 -2.95125 D13 0.60490 -0.00004 0.00000 -0.00071 -0.00071 0.60419 D14 1.91863 0.00000 0.00000 0.00077 0.00077 1.91940 D15 0.01080 0.00001 0.00000 0.00043 0.00043 0.01123 D16 -2.71680 0.00000 0.00000 0.00028 0.00028 -2.71651 D17 0.90454 -0.00003 0.00000 0.00021 0.00021 0.90474 D18 -1.23393 -0.00002 0.00000 0.00037 0.00037 -1.23356 D19 3.03712 -0.00001 0.00000 0.00041 0.00041 3.03753 D20 3.05891 -0.00001 0.00000 0.00044 0.00044 3.05936 D21 0.92044 0.00000 0.00000 0.00061 0.00061 0.92105 D22 -1.09169 0.00001 0.00000 0.00064 0.00064 -1.09105 D23 -1.21611 -0.00002 0.00000 0.00023 0.00023 -1.21588 D24 2.92861 -0.00001 0.00000 0.00039 0.00039 2.92900 D25 0.91647 0.00000 0.00000 0.00042 0.00042 0.91690 D26 0.00034 -0.00001 0.00000 -0.00034 -0.00034 0.00000 D27 -1.80103 0.00002 0.00000 0.00026 0.00026 -1.80077 D28 1.78553 0.00000 0.00000 0.00009 0.00009 1.78562 D29 1.80139 -0.00003 0.00000 -0.00061 -0.00061 1.80077 D30 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D31 -2.69660 -0.00002 0.00000 -0.00019 -0.00019 -2.69679 D32 -1.78512 0.00000 0.00000 -0.00050 -0.00050 -1.78562 D33 2.69669 0.00002 0.00000 0.00010 0.00010 2.69679 D34 0.00007 0.00001 0.00000 -0.00007 -0.00007 0.00000 D35 -0.90512 0.00003 0.00000 0.00038 0.00038 -0.90475 D36 -3.05960 0.00001 0.00000 0.00024 0.00024 -3.05936 D37 1.21545 0.00002 0.00000 0.00044 0.00044 1.21588 D38 1.23346 0.00001 0.00000 0.00010 0.00010 1.23356 D39 -0.92102 0.00000 0.00000 -0.00003 -0.00003 -0.92105 D40 -2.92916 0.00001 0.00000 0.00016 0.00016 -2.92900 D41 -3.03763 0.00000 0.00000 0.00010 0.00010 -3.03753 D42 1.09108 -0.00001 0.00000 -0.00004 -0.00004 1.09105 D43 -0.91706 0.00000 0.00000 0.00016 0.00016 -0.91690 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000899 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-2.843786D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3978 -DE/DX = -0.0004 ! ! R2 R(1,6) 1.3819 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3818 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1018 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1194 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0989 -DE/DX = 0.0 ! ! R8 R(3,16) 1.1007 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3827 -DE/DX = 0.0002 ! ! R10 R(4,10) 1.0996 -DE/DX = 0.0 ! ! R11 R(4,11) 1.1002 -DE/DX = 0.0 ! ! R12 R(5,6) 2.119 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0996 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1003 -DE/DX = 0.0 ! ! R15 R(6,14) 1.0989 -DE/DX = 0.0 ! ! R16 R(6,15) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.1721 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.3924 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.6517 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1752 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.3905 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.648 -DE/DX = 0.0 ! ! A7 A(2,3,4) 99.3479 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.9891 -DE/DX = 0.0 ! ! A9 A(2,3,16) 121.2432 -DE/DX = 0.0 ! ! A10 A(4,3,9) 101.6202 -DE/DX = 0.0 ! ! A11 A(4,3,16) 88.8893 -DE/DX = 0.0 ! ! A12 A(9,3,16) 114.7526 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.9466 -DE/DX = -0.0001 ! ! A14 A(3,4,10) 90.8666 -DE/DX = 0.0 ! ! A15 A(3,4,11) 90.1698 -DE/DX = 0.0 ! ! A16 A(5,4,10) 120.0132 -DE/DX = 0.0 ! ! A17 A(5,4,11) 119.9821 -DE/DX = 0.0 ! ! A18 A(10,4,11) 115.2807 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.9418 -DE/DX = -0.0001 ! ! A20 A(4,5,12) 120.013 -DE/DX = 0.0 ! ! A21 A(4,5,13) 119.9831 -DE/DX = 0.0 ! ! A22 A(6,5,12) 90.884 -DE/DX = 0.0 ! ! A23 A(6,5,13) 90.16 -DE/DX = 0.0 ! ! A24 A(12,5,13) 115.2788 -DE/DX = 0.0 ! ! A25 A(1,6,5) 99.3519 -DE/DX = 0.0 ! ! A26 A(1,6,14) 119.99 -DE/DX = 0.0 ! ! A27 A(1,6,15) 121.2375 -DE/DX = 0.0 ! ! A28 A(5,6,14) 101.6302 -DE/DX = 0.0 ! ! A29 A(5,6,15) 88.8949 -DE/DX = 0.0 ! ! A30 A(14,6,15) 114.7495 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0039 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.8031 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.8274 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0203 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 59.7647 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) 169.0904 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) -34.6528 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -109.9325 -DE/DX = 0.0 ! ! D9 D(7,1,6,14) -0.6068 -DE/DX = 0.0 ! ! D10 D(7,1,6,15) 155.65 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -59.7514 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -169.062 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 34.6582 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 109.9294 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 0.6189 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) -155.661 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 51.8262 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -70.6991 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) 174.0141 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 175.2627 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 52.7375 -DE/DX = 0.0 ! ! D22 D(9,3,4,11) -62.5493 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -69.678 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) 167.7968 -DE/DX = 0.0 ! ! D25 D(16,3,4,11) 52.51 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 0.0193 -DE/DX = 0.0 ! ! D27 D(3,4,5,12) -103.1916 -DE/DX = 0.0 ! ! D28 D(3,4,5,13) 102.3035 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) 103.2118 -DE/DX = 0.0 ! ! D30 D(10,4,5,12) 0.0008 -DE/DX = 0.0 ! ! D31 D(10,4,5,13) -154.504 -DE/DX = 0.0 ! ! D32 D(11,4,5,6) -102.2799 -DE/DX = 0.0 ! ! D33 D(11,4,5,12) 154.5091 -DE/DX = 0.0 ! ! D34 D(11,4,5,13) 0.0043 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -51.8596 -DE/DX = 0.0 ! ! D36 D(4,5,6,14) -175.3019 -DE/DX = 0.0 ! ! D37 D(4,5,6,15) 69.64 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) 70.6719 -DE/DX = 0.0 ! ! D39 D(12,5,6,14) -52.7704 -DE/DX = 0.0 ! ! D40 D(12,5,6,15) -167.8285 -DE/DX = 0.0 ! ! D41 D(13,5,6,1) -174.0433 -DE/DX = 0.0 ! ! D42 D(13,5,6,14) 62.5144 -DE/DX = 0.0 ! ! D43 D(13,5,6,15) -52.5437 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP82|Freq|RAM1|ZDO|C6H10|SB4510|03-Dec-201 3|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||TS optimization - butadiene/ethene DA reaction||0,1|C,-1.0956525011,0.19 52561051,0.6986944544|C,-1.0953270558,0.1979046341,-0.6991523541|C,-0. 1153517999,-0.4623671582,-1.4154904731|C,1.5914652261,0.5633815629,-0. 6900273028|C,1.5909204716,0.5609774706,0.6927005087|C,-0.1158793824,-0 .4677163351,1.4129553171|H,-1.7906358275,0.8700394944,1.2237347009|H,- 1.7898409458,0.8749338255,-1.2219236359|H,-0.0254679681,-0.3029241429, -2.4990318164|H,1.2999870405,1.4707352536,-1.2385981359|H,2.2456415065 ,-0.1288807512,-1.2407935314|H,1.2989964868,1.4664132649,1.2441888383| H,2.2447183918,-0.1331516074,1.2415960438|H,-0.0267436925,-0.312773862 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 14:25:51 2013.